Gaussian 09 GINC-KIMIK2024 CBGUSER 000292225 EM64L-G09RevD.01 10-Apr-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 276.2047999999998 0 1 AuxInfo=1/0/N:22,16,15,20,21,14,13,18,19,10,8,5,9,11,12,6,7,17,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:34OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s8s9;s3;s4s11;s5;s8;s13;s14s15;s1s2s9;s11;s12;s18;s19s20;s1;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15329.inp" -scrdir="/scratch/" chk=000292225.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 000292225 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 5 6 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 22 22 22 17 22 17 6 11 7 12 6 8 13 7 9 10 14 10 17 23 12 18 19 15 24 16 25 16 26 27 20 28 21 29 21 30 31 32 33 34 1.3765 1.4536 1.2051 1.3455 1.3735 1.3447 1.3729 1.4666 1.4147 1.4126 1.4571 1.4587 1.4555 1.4135 1.3537 1.4946 1.0941 1.4387 1.4395 1.4395 1.3878 1.0942 1.3876 1.0898 1.4079 1.0899 1.0899 1.366 1.0914 1.3659 1.092 1.4358 1.0908 1.0908 1.0946 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 7 6 6 8 3 3 5 4 4 6 5 5 10 7 7 10 8 8 9 3 3 12 4 4 11 5 5 15 8 8 16 13 13 16 14 14 15 1 1 2 11 11 20 12 12 21 18 18 21 19 19 20 1 1 1 32 32 33 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 11 12 8 13 13 5 7 7 6 9 9 10 14 14 10 17 17 9 23 23 12 18 18 11 19 19 15 24 24 16 25 25 16 26 26 15 27 27 2 9 9 20 28 28 21 29 29 21 30 30 20 31 31 32 33 34 33 34 34 116.4838 118.1788 117.8564 118.9774 121.4721 119.5505 119.9351 120.6638 119.4011 121.5785 119.7087 118.7128 120.3177 119.4321 120.2502 121.0814 117.8735 121.0367 121.5076 117.3666 121.1257 120.9583 119.7954 119.2463 120.7638 119.8619 119.3742 120.226 119.16 120.6139 120.2945 119.5278 120.1776 120.2842 120.1419 119.5739 120.2127 120.2372 119.5501 122.7244 108.3303 128.8855 119.5814 117.9943 122.4243 119.5396 117.9302 122.53 121.1463 120.7863 118.0674 121.1121 120.7926 118.0953 110.3174 102.5682 108.697 112.1753 110.8387 111.9026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 17 17 17 11 11 6 6 12 12 7 7 8 8 13 13 6 6 13 13 6 6 8 8 3 3 5 5 4 4 6 6 5 5 14 14 5 5 10 10 7 7 17 17 7 7 10 10 3 3 18 18 3 3 12 12 4 4 11 11 5 5 24 24 8 8 25 25 13 13 26 26 11 11 28 28 12 12 29 29 18 18 30 30 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 17 17 22 22 22 6 6 11 11 7 7 12 12 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 10 10 10 10 17 17 17 17 12 12 12 12 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 2 9 32 33 34 5 7 12 18 6 9 11 19 3 7 3 7 10 14 10 14 15 24 15 24 4 9 4 9 10 17 10 17 9 23 9 23 16 25 16 25 8 23 8 23 1 2 1 2 4 19 4 19 20 28 20 28 21 29 21 29 16 26 16 26 15 27 15 27 14 27 14 27 21 30 21 30 20 31 20 31 19 31 19 31 5.1866 -177.3975 -50.0717 -169.7355 71.6489 179.9703 0.0453 -0.0764 179.9297 -0.1782 179.8802 0.1457 -179.803 -179.7927 0.1333 0.188 -179.886 -0.0455 179.9679 179.9734 -0.0132 -179.9728 0.0393 0.0079 -179.9801 0.0858 -179.972 -179.8396 0.1025 179.4898 -1.5549 -0.4534 178.5019 -0.3066 179.8024 179.6798 -0.2112 0.0097 179.9791 -179.9769 -0.0075 0.5577 -179.5555 -178.3645 1.5224 93.8246 -88.9683 -87.2196 89.9874 -0.0189 179.93 179.975 -0.0761 -179.966 0.0029 0.04 -179.9911 -179.9974 0.1282 0.0533 -179.8212 0.001 -179.9851 179.9888 0.0027 -0.0008 179.9797 -179.97 0.0106 -0.0046 -179.9853 179.9816 0.0009 0.0192 179.979 -179.9483 0.0115 0.0058 -179.9444 179.8742 -0.076 -0.0433 179.9081 179.9958 -0.0527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10683 LenP2D= 34599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.02D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00218 0.01421 0.01523 0.01601 0.01639 0.01651 0.01671 0.01704 0.01771 0.01863 0.01895 0.01920 0.02006 0.02024 0.02038 0.02058 0.02079 0.02086 0.02092 0.02115 0.02130 0.02161 0.02177 0.02178 0.02238 0.02302 0.02822 0.05886 0.10203 0.10493 0.13065 0.14617 0.15770 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16071 0.16267 0.21566 0.21795 0.22001 0.22026 0.22713 0.23439 0.23848 0.23927 0.24505 0.24527 0.24992 0.25039 0.25086 0.25318 0.26847 0.29489 0.31091 0.33624 0.34251 0.34286 0.34331 0.34347 0.34539 0.34612 0.34685 0.34724 0.34751 0.34772 0.34821 0.34831 0.35135 0.35580 0.36478 0.37163 0.37870 0.38505 0.39365 0.39785 0.40692 0.40856 0.43121 0.44571 0.46396 0.47661 0.48328 0.49439 0.49648 0.50065 0.51749 0.54137 0.54819 0.57929 0.92415 RFO step: Lambda=-5.88849562D-08. 1 2 0.00079130 0.00000072 0.00000047 0.00000003 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 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 2.62300 2.80106 2.37608 2.57117 2.59942 2.57465 2.59929 2.76515 2.71291 2.68760 2.76893 2.75799 2.73019 2.69642 2.61885 2.83340 2.07135 2.75274 2.70800 2.70918 2.65389 2.06655 2.65066 2.07122 2.69149 2.06983 2.06966 2.63523 2.06806 2.63484 2.06779 2.71724 2.07004 2.06998 2.08494 2.07619 2.08427 2.01266 2.05440 2.04917 2.07456 2.12266 2.08584 2.06979 2.11636 2.09684 2.11626 2.09274 2.07306 2.08769 2.08300 2.11239 2.09090 2.15632 2.03589 2.14063 2.07391 2.06854 2.11001 2.08872 2.08429 2.11807 2.08297 2.08213 2.09980 2.06130 2.12208 2.10261 2.07846 2.10212 2.10074 2.09347 2.08897 2.09437 2.09687 2.09194 2.14637 1.96736 2.16669 2.09260 2.05928 2.13130 2.09356 2.05575 2.13384 2.10697 2.09448 2.08173 2.10670 2.09479 2.08170 1.92757 1.82505 1.92162 1.94309 1.90452 1.94117 0.06951 3.13418 -1.03737 -3.12940 1.06705 -3.09739 0.02328 0.02803 -3.13344 0.05128 3.14138 0.00018 3.13724 3.10145 -0.01946 -0.02326 3.13901 0.03538 -3.12135 -3.12273 0.00373 3.12234 -0.01463 -0.00226 -3.13924 -0.06622 3.12630 3.05413 -0.03654 -3.01319 0.11423 0.07818 -3.07759 0.00675 3.13297 -3.11945 0.00677 -0.00178 3.14110 3.12446 -0.01585 -0.06456 3.09235 3.09024 -0.03602 0.74067 -2.47889 -2.41468 0.64895 -0.04203 3.10410 3.11939 -0.01767 -3.11245 0.02335 0.00956 -3.13783 -3.12283 0.00988 0.01432 -3.13616 -0.00118 -3.14066 3.13563 -0.00386 -0.00165 3.14083 3.13863 -0.00207 0.00317 -3.13931 -3.14053 0.00017 0.00197 3.14035 -3.13359 0.00480 -0.00288 3.13664 -3.13518 0.00434 -0.00549 3.13816 3.13929 -0.00025 0.00002 0.00004 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00001 0.00001 0.00006 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00006 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 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0.00007 -0.00008 -0.00019 -0.00015 -0.00005 -0.00001 -0.00004 0.00006 -0.00009 0.00001 -0.00002 -0.00005 0.00002 0.00000 0.00006 0.00008 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00007 0.00009 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00011 -0.00005 -0.00004 0.00003 0.00013 0.00011 0.00000 -0.00004 0.00004 0.00004 0.00004 0.00000 0.00003 0.00001 0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00009 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00006 0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00006 -0.00001 0.00007 -0.00005 0.00014 -0.00006 -0.00004 0.00003 0.00002 -0.00003 0.00046 -0.00042 0.00007 0.00006 -0.00013 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00022 -0.00020 -0.00003 -0.00007 0.00010 -0.00003 -0.00009 0.00012 0.00001 0.00010 -0.00011 0.00000 0.00011 -0.00011 0.00002 0.00003 0.00003 -0.00001 -0.00005 -0.00002 -0.00026 -0.00034 0.00096 0.00095 0.00094 -0.00031 -0.00005 -0.00022 -0.00032 -0.00010 0.00052 -0.00017 0.00026 0.00029 0.00003 0.00038 0.00011 -0.00005 -0.00003 -0.00014 -0.00012 -0.00001 -0.00004 0.00008 0.00005 0.00022 -0.00040 0.00049 -0.00013 -0.00034 -0.00055 0.00027 0.00006 0.00019 0.00000 0.00018 -0.00001 0.00011 0.00001 0.00013 0.00003 -0.00031 -0.00012 -0.00012 0.00007 -0.00140 -0.00148 -0.00160 -0.00168 0.00034 -0.00009 0.00044 0.00001 -0.00004 0.00010 -0.00014 0.00000 -0.00034 -0.00034 0.00009 0.00008 -0.00003 -0.00004 0.00000 -0.00001 -0.00006 -0.00007 0.00004 0.00002 0.00002 0.00003 0.00003 0.00004 0.00017 0.00011 0.00003 -0.00003 -0.00006 -0.00004 -0.00005 -0.00003 -0.00007 -0.00009 -0.00002 -0.00004 -0.00012 0.00013 0.00012 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00011 -0.00009 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0.00011 0.00008 0.00007 0.00003 0.00008 -0.00001 0.00013 0.00004 -0.00010 -0.00006 -0.00004 -0.00001 -0.00159 -0.00163 -0.00166 -0.00169 0.00030 -0.00003 0.00036 0.00002 -0.00006 0.00005 -0.00011 -0.00001 -0.00028 -0.00026 0.00005 0.00007 -0.00003 -0.00003 0.00000 0.00000 -0.00006 -0.00006 0.00004 0.00003 0.00003 0.00003 0.00003 0.00004 0.00013 0.00009 0.00002 -0.00002 -0.00003 -0.00001 -0.00005 -0.00002 -0.00006 -0.00009 -0.00002 -0.00005 2.62289 2.80119 2.37620 2.57118 2.59940 2.57463 2.59928 2.76513 2.71292 2.68762 2.76904 2.75790 2.73014 2.69645 2.61900 2.83355 2.07136 2.75271 2.70804 2.70922 2.65393 2.06654 2.65070 2.07123 2.69153 2.06984 2.06967 2.63522 2.06807 2.63483 2.06779 2.71734 2.07005 2.06999 2.08495 2.07621 2.08428 2.01256 2.05444 2.04922 2.07454 2.12266 2.08586 2.06973 2.11634 2.09693 2.11622 2.09287 2.07300 2.08764 2.08304 2.11241 2.09086 2.15684 2.03540 2.14072 2.07399 2.06838 2.11000 2.08871 2.08431 2.11808 2.08293 2.08216 2.09975 2.06133 2.12210 2.10256 2.07847 2.10216 2.10078 2.09346 2.08895 2.09438 2.09689 2.09191 2.14635 1.96761 2.16645 2.09257 2.05919 2.13142 2.09353 2.05564 2.13398 2.10698 2.09461 2.08160 2.10670 2.09492 2.08156 1.92760 1.82505 1.92162 1.94312 1.90451 1.94113 0.06906 3.13368 -1.03492 -3.12701 1.06950 -3.09768 0.02323 0.02782 -3.13371 0.05112 -3.14143 0.00008 3.13747 3.10175 -0.01939 -0.02293 3.13911 0.03528 -3.12140 -3.12285 0.00365 3.12237 -0.01463 -0.00221 -3.13921 -0.06597 3.12601 3.05463 -0.03658 -3.01366 0.11369 0.07823 -3.07760 0.00686 3.13305 -3.11938 0.00680 -0.00170 3.14109 3.12458 -0.01581 -0.06466 3.09229 3.09020 -0.03603 0.73908 -2.48052 -2.41633 0.64726 -0.04173 3.10406 3.11975 -0.01764 -3.11251 0.02340 0.00944 -3.13784 -3.12311 0.00962 0.01437 -3.13609 -0.00121 -3.14069 3.13563 -0.00385 -0.00171 3.14077 3.13867 -0.00204 0.00319 -3.13928 -3.14050 0.00021 0.00210 3.14044 -3.13357 0.00478 -0.00292 3.13663 -3.13523 0.00432 -0.00555 3.13807 3.13927 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.004140 0.000791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.736646e-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 3 3 4 4 5 5 5 6 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 22 22 22 17 22 17 6 11 7 12 6 8 13 7 9 10 14 10 17 23 12 18 19 15 24 16 25 16 26 27 20 28 21 29 21 30 31 32 33 34 1.388 1.4823 1.2574 1.3606 1.3756 1.3624 1.3755 1.4633 1.4356 1.4222 1.4653 1.4595 1.4448 1.4269 1.3858 1.4994 1.0961 1.4567 1.433 1.4336 1.4044 1.0936 1.4027 1.096 1.4243 1.0953 1.0952 1.3945 1.0944 1.3943 1.0942 1.4379 1.0954 1.0954 1.1033 1.0987 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 6 7 6 6 8 3 3 5 4 4 6 5 5 10 7 7 10 8 8 9 3 3 12 4 4 11 5 5 15 8 8 16 13 13 16 14 14 15 1 1 2 11 11 20 12 12 21 18 18 21 19 19 20 1 1 1 32 32 33 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 11 12 8 13 13 5 7 7 6 9 9 10 14 14 10 17 17 9 23 23 12 18 18 11 19 19 15 24 24 16 25 25 16 26 26 15 27 27 2 9 9 20 28 28 21 29 29 21 30 30 20 31 31 32 33 34 33 34 34 115.3167 117.7086 117.409 118.8636 121.6194 119.51 118.5904 121.2585 120.1402 121.2528 119.9051 118.7779 119.6157 119.3472 121.0312 119.7995 123.5481 116.6477 122.6491 118.8265 118.5187 120.8947 119.6746 119.4211 121.3567 119.3453 119.2974 120.3094 118.1037 121.5863 120.4704 119.0871 120.4425 120.3637 119.9468 119.6894 119.9988 120.1417 119.8594 122.9782 112.7211 124.1421 119.897 117.9879 122.1143 119.9521 117.786 122.2598 120.7202 120.005 119.2745 120.705 120.0225 119.2723 110.4414 104.5678 110.1008 111.3308 109.1208 111.221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 17 17 17 11 11 6 6 12 12 7 7 8 8 13 13 6 6 13 13 6 6 8 8 3 3 5 5 4 4 6 6 5 5 14 14 5 5 10 10 7 7 17 17 7 7 10 10 3 3 18 18 3 3 12 12 4 4 11 11 5 5 24 24 8 8 25 25 13 13 26 26 11 11 28 28 12 12 29 29 18 18 30 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 17 17 22 22 22 6 6 11 11 7 7 12 12 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 10 10 10 10 17 17 17 17 12 12 12 12 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 2 9 32 33 34 5 7 12 18 6 9 11 19 3 7 3 7 10 14 10 14 15 24 15 24 4 9 4 9 10 17 10 17 9 23 9 23 16 25 16 25 8 23 8 23 1 2 1 2 4 19 4 19 20 28 20 28 21 29 21 29 16 26 16 26 15 27 15 27 14 27 14 27 21 30 21 30 20 31 20 31 19 31 19 3.9827 179.5755 -59.4367 -179.3014 61.1373 -177.4673 1.3338 1.6059 -179.5331 2.9382 -180.0124 0.0105 179.7505 177.7001 -1.1149 -1.3329 179.8522 2.027 -178.84 -178.9192 0.2138 178.8971 -0.8381 -0.1298 -179.8649 -3.7942 179.124 174.9885 -2.0933 -172.6429 6.5451 4.4793 -176.3327 0.3867 179.5061 -178.7313 0.3881 -0.1021 179.9718 179.0182 -0.9079 -3.6992 177.1788 177.0579 -2.0641 42.4375 -142.0297 -138.3509 37.1819 -2.4082 177.8517 178.7279 -1.0122 -178.3304 1.3377 0.5475 -179.7844 -178.9249 0.566 0.8205 -179.6886 -0.0677 -179.9466 179.6581 -0.2209 -0.0946 179.9562 179.8305 -0.1187 0.1814 -179.8693 -179.9393 0.01 0.1127 179.9287 -179.5413 0.2747 -0.1651 179.7161 -179.6325 0.2487 -0.3148 179.8031 179.8679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:22,16,15,20,21,14,13,18,19,10,8,5,9,11,12,6,7,17,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:34OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s8s9;s3;s4s11;s5;s8;s13;s14s15;s1s2s9;s11;s12;s18;s19s20;s1;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267237 0.000000 5.549445 5.697815 0.000000 3.390327 3.410557 2.847475 0.000000 4.996860 5.202003 2.435343 3.764818 0.000000 4.502814 4.664954 1.345514 2.446071 1.466626 0.000000 3.225559 3.332001 2.435816 1.344678 2.524329 1.457075 0.000000 4.435816 4.645867 3.707975 4.211824 1.414698 2.482485 2.867483 0.000000 2.328636 2.438744 3.745193 2.424919 2.877869 2.508617 1.458719 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0.92413 0.82253 0.19631 0.09686 0.07291 1.17437 0.81399 0.75680 0.53804 0.91732 0.95110 0.75665 0.01809 0.18406 0.22401 1.17437 0.81399 0.75688 0.54144 0.91494 0.95449 0.75546 0.02491 0.18451 0.22022 1.17440 0.81411 0.75790 0.52655 0.95054 0.91659 0.74993 0.09439 -0.00749 0.23721 1.17440 0.81411 0.75788 0.52485 0.95205 0.91520 0.75027 0.11016 -0.02075 0.23534 1.17433 0.81434 0.75416 0.66052 0.98159 0.68434 0.98524 0.19800 0.05354 0.19440 0.51504 0.23108 0.51140 0.20152 0.51882 0.22961 0.51808 0.24379 0.51827 0.24509 0.51315 0.22183 0.51254 0.21951 0.51723 0.24425 0.51718 0.24395 0.51258 0.24642 0.51532 0.25242 0.51392 0.24357 0.0440 -0.9363 1.7378 1.9745 -95.8635 -111.2615 -135.3428 -1.6105 -0.5517 7.3093 18.2924 2.8944 -21.1868 -1.6105 -0.5517 7.3093 -61.7190 10.7450 23.0300 11.2151 -19.4341 5.2486 -14.9916 -9.2513 46.5700 8.4399 -4319.6108 -3311.3481 -306.0344 82.3692 37.6031 121.3582 167.6745 123.6012 62.2994 -1318.9062 -1009.6982 -770.0277 -6.2557 69.9091 55.0611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,16,15,20,21,14,13,18,19,10,8,5,9,11,12,6,7,17,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:34OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s8s9;s3;s4s11;s5;s8;s13;s14s15;s1s2s9;s11;s12;s18;s19s20;s1;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325420 0.000000 5.305475 6.117022 0.000000 2.867214 4.078033 2.879164 0.000000 5.119401 5.186997 2.428549 3.787363 0.000000 4.373140 4.916466 1.360606 2.464687 1.463257 0.000000 2.982838 3.691623 2.463173 1.362444 2.537957 1.465256 0.000000 4.783157 4.354060 3.727069 4.251210 1.435609 2.496033 2.892115 0.000000 2.404673 2.438297 3.771432 2.443157 2.902997 2.517144 1.459464 2.483582 0.000000 3.550112 2.924555 4.216737 3.694957 2.489627 2.856395 2.461885 1.444753 1.385835 0.000000 5.203657 6.342885 1.375553 2.469646 3.681375 2.341768 2.760895 4.836671 4.218860 5.015741 0.000000 4.126686 5.446134 2.464096 1.375486 4.218238 2.756742 2.339570 5.046507 3.687477 4.799066 1.456685 0.000000 6.509729 6.577146 2.860183 4.981076 1.422217 2.519112 3.848695 2.468825 4.324616 3.786992 4.235297 5.129991 0.000000 5.989771 5.255106 4.898400 5.677242 2.470802 3.801193 4.318892 1.426884 3.779176 2.499746 6.116760 6.444218 2.835485 0.000000 7.417135 7.182574 4.263848 6.220896 2.451726 3.800326 4.989365 2.838350 5.156803 4.282930 5.638464 6.490513 1.404378 2.448217 0.000000 7.196063 6.614972 5.113042 6.515624 2.842080 4.304936 5.181348 2.456283 4.939239 3.781329 6.449695 7.056473 2.454182 1.402671 1.424276 0.000000 1.388033 1.257368 5.065503 2.971370 4.398585 3.921087 2.607068 3.818976 1.499373 2.456121 5.236200 4.345531 5.818522 4.950296 6.593025 6.228908 0.000000 6.494750 7.738771 2.428461 3.760674 4.856745 3.658727 4.192725 6.126968 5.651289 6.422151 1.433010 2.495246 5.106082 7.325889 6.484673 7.479016 6.630059 0.000000 4.743310 6.254234 3.756514 2.424884 5.650532 4.189258 3.655943 6.451742 4.868011 6.089306 2.494210 1.433635 6.522323 7.858809 7.896949 8.487986 5.216479 2.862239 0.000000 6.862131 8.284647 3.697209 4.219610 6.100044 4.789200 5.004085 7.283292 6.439114 7.390166 2.447503 2.844303 6.466003 8.552237 7.854290 8.800793 7.187870 1.394505 2.461515 0.000000 6.099946 7.628749 4.218551 3.695280 6.434313 5.002854 4.788040 7.422816 6.109341 7.247256 2.843331 2.448549 7.076854 8.786628 8.478915 9.249083 6.576852 2.461881 1.394297 1.437900 0.000000 1.482259 2.722520 6.739357 4.126498 6.570874 5.841658 4.424767 6.122228 3.765554 4.790495 6.516013 5.304386 7.970519 7.237050 8.830433 8.509523 2.425556 7.734922 5.635484 7.927618 6.982505 0.000000 3.806401 2.628919 5.312718 4.573553 3.474710 3.952471 3.450880 2.194512 2.138344 1.096114 6.086909 5.771330 4.659886 2.721509 4.912456 4.118882 2.609346 7.501809 6.995777 8.433569 8.212164 4.802474 0.000000 6.992696 7.303048 2.501129 5.099115 2.164230 2.719159 4.176406 3.448944 4.951809 4.651366 3.813167 4.950008 1.093569 3.928850 2.185635 3.455730 6.443220 4.420589 6.254507 5.811861 6.603958 8.472682 5.604071 0.000000 6.130680 5.079940 5.863397 6.271823 3.460303 4.674772 4.938737 2.181257 4.102200 2.719020 7.014153 7.186414 3.931512 1.096045 3.446016 2.174099 5.012759 8.281926 8.567923 9.459836 9.586867 7.229461 2.479646 5.024823 0.000000 8.470615 8.276008 4.919131 7.142885 3.444106 4.685783 5.968001 3.933638 6.228969 5.378219 6.277951 7.275608 2.169728 3.436782 1.095305 2.184858 7.677077 6.941876 8.646447 8.333098 9.098758 9.896381 5.990063 2.524005 4.347189 0.000000 8.126098 7.393369 6.183311 7.591069 3.937262 5.400128 6.248825 3.449793 5.908721 4.667122 7.529639 8.151073 3.442649 2.170205 2.186622 1.095216 7.119420 8.524411 9.582268 9.860377 10.336694 9.386151 4.819885 4.359762 2.507961 2.512058 0.000000 7.336622 8.476017 2.637640 4.636933 4.946639 3.991539 4.829873 6.323110 6.257558 6.844126 2.173262 3.476074 4.883011 7.383222 6.187693 7.328878 7.377260 1.094370 3.956367 2.182859 3.468036 8.641578 7.939583 4.021933 8.404442 6.483169 8.320286 0.000000 4.364827 5.929651 4.629758 2.628006 6.257529 4.822470 3.983797 6.866905 4.958571 6.281545 3.473866 2.171457 7.271403 8.291498 8.607590 9.060757 4.984198 3.956171 1.094227 3.468524 2.184053 5.009958 7.074670 7.120079 8.893325 9.427694 10.147839 5.050101 0.000000 7.932559 9.378233 4.586215 5.314680 7.013481 5.768823 6.078549 8.256323 7.521097 8.438781 3.443470 3.939508 7.234594 9.480352 8.593519 9.629641 8.282590 2.161568 3.442839 1.095417 2.192698 8.967273 9.493363 6.474032 10.422253 8.970530 10.665598 2.524171 4.365006 0.000000 6.759141 8.350876 5.313613 4.582991 7.516645 6.076991 5.766881 8.470363 7.024641 8.219638 3.938502 3.444462 8.171591 9.847260 9.573452 10.336800 7.343346 3.443117 2.161542 2.192648 1.095384 7.471422 9.148359 7.685971 10.622852 10.186285 11.425492 4.363971 2.526526 2.509154 0.000000 2.134639 2.673664 7.403715 4.972956 6.906215 6.382900 5.030752 6.252939 4.109092 4.873094 7.336717 6.217576 8.296561 7.207460 9.013078 8.531873 2.716826 8.610706 6.665357 8.899057 8.017242 1.103304 4.651137 8.905910 7.044509 10.090391 9.322130 9.464169 6.089003 9.950477 8.542959 0.000000 2.055092 3.786999 6.994113 4.382422 7.098153 6.246635 4.872485 6.800478 4.459280 5.559534 6.623633 5.378267 8.455738 7.964642 9.392048 9.176216 3.302410 7.726544 5.516640 7.788279 6.780119 1.098674 5.676211 8.862335 8.031768 10.428349 10.082467 8.663220 4.832738 8.777347 7.170296 1.818302 0.000000 2.130094 2.740937 7.055109 4.296717 6.973876 6.191939 4.730928 6.534613 4.115443 5.177050 6.747535 5.448239 8.389244 7.664865 9.271163 8.952604 2.723755 7.938038 5.648479 8.041461 7.002970 1.102948 5.173536 8.876180 7.645380 10.343300 9.834561 8.889623 4.909937 9.072565 7.419448 1.797494 1.816818 0.000000 0.3330659 0.2543477 0.1470311 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10664 LenP2D= 34482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.11D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -951.552891260003 -951.640743547630 -0.087852287626 -951.709653929564 -0.068910381934 -951.213858101342 0.495795828222 -951.798446019998 -0.584587918656 -951.835679111960 -0.037233091962 -951.840433390591 -0.004754278631 -951.840518092785 -0.000084702194 -951.840543452786 -0.000025360001 -951.840551405517 -0.000007952731 -951.840553947596 -0.000002542079 -951.840554181595 -0.000000233999 -951.840554053752 0.000000127843 -951.840554450342 -0.000000396590 -951.840554475107 -0.000000024766 -951.840554475864 -0.000000000756 -951.840554476011 -0.000000000147 -951.840554476003 0.000000000008 -951.840554476 18 9.481290692844e+02 -5.465724334096e+03 1.941714689601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73205361e-02 -3.68382808e-01 6.83707196e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001527562 -0.010667857 0.015493555 -0.008083441 0.030266593 -0.061711658 -0.006286764 -0.010611256 0.001527796 -0.007841207 0.012159083 -0.000649904 -0.015674373 -0.000322686 0.000947940 0.009079961 0.003203799 -0.000759160 0.013340482 -0.006498858 -0.000671839 0.006225346 0.014661723 -0.001697716 -0.022768085 0.006007246 -0.003400939 0.017338670 -0.016376648 0.000149361 -0.003113004 -0.009337822 0.001123936 -0.003147664 0.009519272 -0.000828790 -0.012529943 -0.004213396 0.001188708 0.004742989 0.006014115 -0.000797049 0.002576519 -0.010721708 0.000946324 0.010364309 -0.006269980 0.000006373 0.006720878 -0.028914432 0.045906951 0.023104515 -0.009038761 -0.000497260 0.022453037 0.010937465 -0.002436418 -0.020358954 0.008680937 0.000393461 -0.019484254 -0.010013225 0.002201681 0.001591337 0.003491598 0.006490495 0.000354732 0.001568686 -0.000332072 -0.000870632 0.002059283 -0.000151442 0.003080716 0.002794762 -0.000466978 0.000015081 -0.003575503 0.000351029 0.003532073 -0.001319096 -0.000092197 0.000808174 -0.001867763 0.000130038 0.000611664 0.001442641 -0.000206831 -0.002221529 -0.002661768 0.000405043 -0.002400893 0.002467803 -0.000114940 0.001866793 0.005026020 -0.003134085 -0.000442724 0.006839584 0.001753130 -0.004111370 0.005270149 -0.001066540 0.061711658 0.011568016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.851407384354 -951.851421819681 -0.000014435327 -951.851420301325 0.000001518356 -951.851421932546 -0.000001631221 -951.851421979660 -0.000000047114 -951.851421983600 -0.000000003940 -951.851421984276 -0.000000000676 -951.851421984339 -0.000000000063 -951.851421984338 0.000000000001 -951.851421984 9 9.472813605077e+02 -5.444469715648e+03 1.931691738530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -18.803266 -18.756005 -14.018556 -14.016430 -10.028179 -9.965969 -9.964162 -9.957664 -9.956330 -9.946208 -9.937512 -9.934733 -9.932316 -9.930902 -9.925862 -9.925249 -9.922410 -9.921952 -9.921296 -9.920110 -9.919343 -9.916052 -1.005659 -0.925579 -0.909761 -0.844884 -0.810811 -0.782862 -0.758152 -0.716767 -0.703219 -0.685700 -0.679588 -0.655839 -0.625016 -0.599985 -0.588185 -0.556730 -0.550809 -0.532027 -0.513612 -0.494388 -0.483152 -0.473811 -0.450519 -0.435293 -0.432950 -0.420451 -0.417997 -0.407209 -0.405974 -0.400618 -0.396315 -0.390257 -0.387528 -0.373050 -0.360788 -0.360037 -0.348508 -0.337365 -0.331528 -0.324175 -0.320487 -0.316350 -0.311308 -0.300614 -0.286176 -0.261099 -0.256792 -0.246994 -0.244309 -0.227407 -0.220702 -0.210614 -0.200550 -0.122647 -0.088985 -0.069937 -0.041458 -0.034222 -0.024406 0.003138 0.042013 0.058900 0.091299 0.093527 0.098688 0.099568 0.112581 0.119736 0.124294 0.126802 0.134898 0.138935 0.141260 0.146329 0.155835 0.168547 0.175053 0.180272 0.186938 0.196424 0.199487 0.203542 0.213464 0.218996 0.225882 0.228744 0.232395 0.242585 0.246696 0.249005 0.250408 0.262521 0.263916 0.268959 0.276695 0.286745 0.289096 0.291947 0.297912 0.307989 0.313116 0.319049 0.321953 0.329381 0.330961 0.334701 0.339296 0.344207 0.350503 0.354653 0.357161 0.360924 0.365270 0.372127 0.377371 0.382215 0.386892 0.391516 0.397859 0.403457 0.405595 0.414460 0.417362 0.424652 0.427362 0.432335 0.434891 0.444247 0.461509 0.464382 0.470805 0.474324 0.488934 0.499573 0.514236 0.527934 0.541854 0.550441 0.570009 0.579072 0.583838 0.591673 0.603110 0.605285 0.611143 0.617724 0.626382 0.650879 0.653620 0.665128 0.678503 0.688452 0.695646 0.725192 0.728969 0.732898 0.752416 0.778930 0.805302 0.817981 0.837557 0.843438 0.864341 0.878209 0.892877 0.905971 0.930382 0.932810 0.949476 0.959770 0.965825 0.983967 0.987314 0.998756 1.012633 1.026962 1.036244 1.051071 1.063842 1.078059 1.090146 1.104775 1.131086 1.147871 1.155191 1.172970 1.195447 1.205541 1.230837 1.249147 1.285154 1.293574 1.315034 1.387611 1.458672 1.474893 1.507448 1.529316 1.658587 1.720639 22.245781 22.338694 22.460980 22.504928 22.526490 22.539635 22.557812 22.567709 22.601951 22.617726 22.642009 22.656795 22.670398 22.702915 22.734439 22.754650 22.761965 22.793808 31.560686 31.563418 41.500419 41.554271 29.115747 29.117132 22.044972 22.044870 15.955541 15.953020 15.952535 15.953579 15.953201 15.958510 15.951941 15.952758 15.952170 15.952733 15.955974 15.955814 15.955088 15.954597 15.955656 15.954059 15.954098 15.953891 2.485877 2.817331 1.772248 2.063069 1.513902 1.533700 1.575229 1.652745 1.653142 1.695958 1.703729 1.670572 1.673153 1.670924 1.574318 1.531565 1.520034 1.600875 1.607748 1.509319 1.313974 1.572955 1.457366 1.378653 1.303658 1.427067 1.407397 1.518804 1.462372 1.443539 1.255224 1.649828 1.325229 1.428635 1.282663 1.232260 1.385247 1.481323 1.396797 1.246158 1.496131 1.288258 1.484457 2.124607 1.232791 1.179225 2.117734 2.092000 1.306843 2.172704 1.364328 1.531647 1.957481 1.656425 1.562561 1.728335 1.475225 1.744953 1.731342 1.784210 1.940455 1.920270 1.210550 1.345410 1.477868 1.702399 1.257595 1.261197 1.209027 1.198388 1.204337 2.069975 1.273869 1.346793 1.633607 1.723340 1.296991 1.508024 1.780472 2.041919 1.519635 1.599984 1.586767 1.153555 1.468195 1.382940 1.377401 1.309570 1.381007 1.529143 1.259160 1.390190 1.539033 1.658112 1.473703 1.534842 2.046693 1.478218 1.978174 2.001578 1.720262 1.945159 1.369006 1.575566 1.542845 1.779428 1.629126 1.987898 1.592626 1.969871 1.724993 1.894369 1.595153 1.608198 1.525392 1.776960 1.955989 1.836892 1.846586 2.011766 1.998412 2.200467 2.069660 1.747815 2.032849 2.089106 2.308561 2.120152 1.771052 1.914939 2.287659 1.792341 2.550957 1.555873 2.977476 2.303924 1.671521 2.576316 2.129326 2.464647 2.103482 1.994724 2.152999 2.568082 2.536237 2.381540 2.545962 2.978801 2.455348 2.545222 2.439756 3.020142 2.534621 2.279565 2.161392 2.299904 2.239104 2.197690 2.418702 2.480804 2.594224 2.673291 2.720792 2.486260 2.550563 2.785653 2.807523 2.894308 2.909358 2.777905 2.782425 2.900324 2.788150 2.867785 2.781658 2.687626 2.650643 2.841463 2.601410 2.943861 2.718122 2.707401 2.606620 2.621129 3.021132 3.031878 2.589625 3.005459 2.927055 2.973781 2.679570 3.109939 2.770543 2.926795 2.914986 2.923680 4.144118 4.200353 5.051605 5.379469 57.412900 57.415360 57.409371 57.392729 57.407326 57.412127 57.398995 57.400749 57.403977 57.414680 57.399891 57.397645 57.403629 57.400617 57.396253 57.381981 57.391801 57.380823 80.066879 80.066795 105.850511 105.840963 9.472813605077D+02 PT7157.300S 2018-04-10T06:56:14.000+02:00 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.244457 -0.186444 0.013766 0.038184 0.255820 -0.114903 -0.207955 0.481626 0.384931 -0.659857 0.032756 0.059059 -0.389227 -0.459343 -0.235695 -0.235962 0.077992 -0.334424 -0.341206 -0.214134 -0.213512 -0.500463 0.253884 0.287081 0.251573 0.238124 0.236641 0.265026 0.267950 0.238521 0.238873 0.241004 0.232257 0.242515 0.00000 -9.96597 -9.96416 -9.95766 -9.95633 -9.94621 -9.93751 -9.93473 -9.93232 -9.93090 -9.92586 -9.92525 -9.92241 -9.92195 -9.92130 -9.92011 -9.91934 -9.91605 -1.00566 -0.92558 -0.90976 -0.84488 -0.81081 -0.78286 -0.75815 -0.71677 -0.70322 -0.68570 -0.67959 -0.65584 -0.62502 -0.59999 -0.58819 -0.55673 -0.55081 -0.53203 -0.51361 -0.49439 -0.48315 -0.47381 -0.45052 -0.43529 -0.43295 -0.42045 -0.41800 -0.40721 -0.40597 -0.40062 -0.39631 -0.39026 -0.38753 -0.37305 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0.75242 0.77893 0.80530 0.81798 0.83756 0.84344 0.86434 0.87821 0.89288 0.90597 0.93038 0.93281 0.94948 0.95977 0.96583 0.98397 0.98731 0.99876 1.01263 1.02696 1.03624 1.05107 1.06384 1.07806 1.09015 1.10477 1.13109 1.14787 1.15519 1.17297 1.19545 1.20554 1.23084 1.24915 1.28515 1.29357 1.31503 1.38761 1.45867 1.47489 1.50745 1.52932 1.65859 1.72064 22.24578 22.33869 22.46098 22.50493 22.52649 22.53963 22.55781 22.56771 22.60195 22.61773 22.64201 22.65679 22.67040 22.70292 22.73444 22.75465 22.76197 22.79381 31.56069 31.56342 41.50042 41.55427 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 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 -18.80327 -18.75600 -14.01856 -14.01643 -10.02818 -9.96597 -9.96416 -9.95766 -9.95633 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85923 0.95655 0.89106 1.21385 1.01622 1.17850 0.39955 0.20864 0.38202 1.13254 0.85916 0.97475 0.86552 1.05169 1.24472 1.07756 0.32775 0.37892 0.33524 1.15976 0.83022 0.88553 0.78166 0.92938 1.16363 0.82479 -0.12363 0.28376 0.27221 1.15980 0.83015 0.89069 0.78897 0.92636 1.16485 0.81509 -0.13374 0.25463 0.26601 1.17433 0.81371 0.75249 0.49642 0.90665 0.92731 0.77908 -0.20877 -0.09899 0.19805 1.17435 0.81374 0.76352 0.42367 0.90099 0.90566 0.77423 -0.06936 0.20755 0.22114 1.17435 0.81375 0.76249 0.43277 0.89522 0.90540 0.78072 -0.06361 0.19135 0.21865 1.17433 0.81377 0.75413 0.44779 0.92320 0.91625 0.77660 -0.30389 -0.18044 0.19526 1.17430 0.81375 0.74937 0.48616 0.92503 0.88870 0.80330 -0.22941 -0.09788 0.21635 1.17439 0.81382 0.75327 0.62216 0.95219 0.92432 0.72808 0.26031 0.21420 0.21970 1.17437 0.81390 0.76854 0.38107 0.89786 0.90550 0.78256 -0.05146 0.06168 0.20965 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0.51487 0.24947 0.51485 0.24949 0.50965 0.25077 0.51321 0.25316 0.50980 0.24629 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.238065 -0.247858 -0.007294 0.037187 0.259711 -0.115487 -0.111095 0.482991 0.270344 -0.662433 0.056348 0.058654 -0.384085 -0.443734 -0.232279 -0.233839 0.120428 -0.335529 -0.332861 -0.218843 -0.219179 -0.502076 0.272385 0.289383 0.252109 0.235090 0.234553 0.261889 0.265136 0.235656 0.235668 0.239581 0.233628 0.243917 0.00000 -4.32581103e-01 -4.92837528e-01 5.26423326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0995 -1.2527 1.3380 2.1374 -101.6720 -110.3039 -132.9899 -9.3876 1.4626 5.8880 13.3166 4.6847 -18.0013 -9.3876 1.4626 5.8880 -88.1154 14.1291 5.7933 -21.4779 -46.6732 10.1147 -21.7492 0.0082 35.2640 21.4314 -4405.8866 -3355.4912 -255.9395 47.7784 126.3948 31.3837 108.0946 214.1977 -5.1869 -1439.3822 -1015.3895 -756.5601 29.7811 119.1888 66.1953 0 -951.851422 6.558E-9 2.197E-5 9.9005629,3.4829858,-13.3835487,-6.9794715,1.0874166,4.3775768 C01 [X(C18H12N2O2)] -0.4325811 -0.4928375 0.5264233 @ -0.000022159 -0.000019692 -0.000005960 0.000035363 0.000024526 -0.000051030 0.000002579 0.000000928 0.000008632 0.000010718 -0.000005666 0.000011790 -0.000017261 0.000004433 0.000014346 0.000021745 -0.000036310 -0.000007984 0.000027205 0.000050293 -0.000053118 0.000008606 0.000019447 0.000002264 -0.000132376 -0.000024111 0.000015293 0.000058369 -0.000036358 -0.000004973 0.000008616 0.000016356 0.000000045 0.000007216 -0.000019136 0.000024344 -0.000021427 -0.000007246 0.000001423 0.000016288 0.000011613 0.000004985 0.000004986 -0.000004334 0.000004988 0.000012668 -0.000002051 0.000000185 0.000000574 -0.000004623 0.000051258 -0.000020206 -0.000014101 -0.000008908 -0.000025779 0.000010111 -0.000005762 0.000010409 -0.000038657 0.000007276 0.000006626 0.000031402 -0.000009724 -0.000004652 0.000010445 -0.000010817 -0.000004681 0.000010607 0.000001692 0.000004361 0.000001364 0.000002785 0.000002516 0.000006129 0.000001626 0.000005199 -0.000002754 0.000005714 0.000005175 -0.000001196 0.000003874 0.000015072 -0.000003908 0.000001186 0.000014097 -0.000002035 -0.000003457 -0.000009891 0.000007285 0.000000085 -0.000011319 -0.000016068 0.000000202 -0.000001937 0.000010356 -0.000005300 -0.000005751 0.000013614 0.000003866 -0.000000948 0.000009336 -0.000000827 276.2047999999998 AuxInfo=1/0/N:22,16,15,20,21,14,13,18,19,10,8,5,9,11,12,6,7,17,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:34OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s8s9;s3;s4s11;s5;s8;s13;s14s15;s1s2s9;s11;s12;s18;s19s20;s1;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000292225 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:22,16,15,20,21,14,13,18,19,10,8,5,9,11,12,6,7,17,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:34OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s8s9;s3;s4s11;s5;s8;s13;s14s15;s1s2s9;s11;s12;s18;s19s20;s1;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16352.inp" -scrdir="/scratch/" chk=000292225-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 000292225 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000040 0.028621 0.010090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.863358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.6451862588 244 576 244 75 75 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 34 34 34 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 0 276.2047999999998 AuxInfo=1/0/N:22,16,15,20,21,14,13,18,19,10,8,5,9,11,12,6,7,17,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:34OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s8s9;s3;s4s11;s5;s8;s13;s14s15;s1s2s9;s11;s12;s18;s19s20;s1;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325420 0.000000 5.305475 6.117022 0.000000 2.867213 4.078033 2.879164 0.000000 5.119401 5.186997 2.428549 3.787363 0.000000 4.373140 4.916466 1.360606 2.464687 1.463257 0.000000 2.982839 3.691624 2.463173 1.362444 2.537956 1.465256 0.000000 4.783157 4.354061 3.727069 4.251210 1.435608 2.496033 2.892115 0.000000 2.404672 2.438297 3.771433 2.443157 2.902997 2.517145 1.459464 2.483583 0.000000 3.550112 2.924555 4.216738 3.694958 2.489627 2.856396 2.461886 1.444753 1.385836 0.000000 5.203656 6.342885 1.375552 2.469646 3.681374 2.341767 2.760894 4.836671 4.218860 5.015741 0.000000 4.126685 5.446133 2.464097 1.375486 4.218238 2.756742 2.339569 5.046507 3.687477 4.799067 1.456685 0.000000 6.509728 6.577145 2.860183 4.981076 1.422217 2.519111 3.848694 2.468825 4.324617 3.786992 4.235297 5.129991 0.000000 5.989771 5.255106 4.898400 5.677242 2.470802 3.801193 4.318892 1.426884 3.779177 2.499747 6.116760 6.444218 2.835484 0.000000 7.417135 7.182574 4.263849 6.220896 2.451726 3.800326 4.989365 2.838350 5.156804 4.282931 5.638464 6.490513 1.404378 2.448217 0.000000 7.196064 6.614973 5.113043 6.515624 2.842081 4.304936 5.181349 2.456283 4.939240 3.781330 6.449695 7.056474 2.454182 1.402671 1.424276 0.000000 1.388033 1.257368 5.065503 2.971370 4.398584 3.921087 2.607069 3.818976 1.499372 2.456121 5.236199 4.345531 5.818522 4.950296 6.593024 6.228909 0.000000 6.494749 7.738771 2.428460 3.760674 4.856745 3.658726 4.192725 6.126967 5.651289 6.422151 1.433010 2.495246 5.106082 7.325888 6.484672 7.479016 6.630059 0.000000 4.743309 6.254234 3.756514 2.424884 5.650532 4.189258 3.655943 6.451742 4.868011 6.089307 2.494211 1.433635 6.522323 7.858810 7.896950 8.487986 5.216479 2.862239 0.000000 6.862130 8.284646 3.697208 4.219610 6.100043 4.789200 5.004084 7.283291 6.439114 7.390166 2.447503 2.844303 6.466003 8.552236 7.854290 8.800793 7.187869 1.394505 2.461515 0.000000 6.099946 7.628749 4.218550 3.695280 6.434313 5.002854 4.788039 7.422816 6.109341 7.247256 2.843331 2.448549 7.076854 8.786628 8.478915 9.249083 6.576852 2.461881 1.394297 1.437900 0.000000 1.482259 2.722520 6.739357 4.126498 6.570874 5.841658 4.424768 6.122228 3.765553 4.790495 6.516013 5.304386 7.970519 7.237050 8.830432 8.509523 2.425556 7.734922 5.635485 7.927617 6.982506 0.000000 3.806401 2.628919 5.312719 4.573554 3.474710 3.952472 3.450881 2.194513 2.138345 1.096114 6.086909 5.771330 4.659886 2.721510 4.912456 4.118883 2.609346 7.501809 6.995777 8.433569 8.212165 4.802474 0.000000 6.992696 7.303047 2.501129 5.099114 2.164230 2.719159 4.176405 3.448943 4.951809 4.651366 3.813166 4.950007 1.093569 3.928850 2.185636 3.455731 6.443220 4.420588 6.254506 5.811860 6.603957 8.472682 5.604072 0.000000 6.130680 5.079940 5.863398 6.271823 3.460303 4.674772 4.938737 2.181257 4.102200 2.719019 7.014153 7.186414 3.931511 1.096045 3.446016 2.174100 5.012758 8.281925 8.567923 9.459835 9.586866 7.229460 2.479646 5.024823 0.000000 8.470615 8.276008 4.919131 7.142885 3.444105 4.685782 5.968000 3.933637 6.228969 5.378219 6.277951 7.275608 2.169728 3.436781 1.095305 2.184857 7.677076 6.941875 8.646447 8.333098 9.098757 9.896381 5.990063 2.524005 4.347189 0.000000 8.126098 7.393370 6.183311 7.591069 3.937262 5.400129 6.248825 3.449793 5.908722 4.667122 7.529639 8.151073 3.442649 2.170204 2.186622 1.095215 7.119420 8.524411 9.582268 9.860376 10.336694 9.386151 4.819885 4.359762 2.507962 2.512058 0.000000 7.336622 8.476017 2.637640 4.636933 4.946640 3.991540 4.829873 6.323111 6.257558 6.844127 2.173262 3.476075 4.883011 7.383222 6.187694 7.328879 7.377260 1.094370 3.956367 2.182859 3.468036 8.641579 7.939584 4.021933 8.404443 6.483169 8.320287 0.000000 4.364827 5.929651 4.629758 2.628006 6.257530 4.822471 3.983798 6.866906 4.958571 6.281545 3.473866 2.171457 7.271403 8.291499 8.607591 9.060758 4.984198 3.956171 1.094227 3.468523 2.184053 5.009958 7.074670 7.120078 8.893325 9.427694 10.147839 5.050101 0.000000 7.932559 9.378233 4.586215 5.314680 7.013481 5.768823 6.078549 8.256323 7.521098 8.438782 3.443470 3.939508 7.234595 9.480352 8.593519 9.629642 8.282590 2.161569 3.442839 1.095417 2.192698 8.967273 9.493364 6.474032 10.422253 8.970530 10.665598 2.524171 4.365006 0.000000 6.759140 8.350876 5.313613 4.582991 7.516645 6.076991 5.766880 8.470363 7.024640 8.219639 3.938503 3.444462 8.171592 9.847260 9.573452 10.336800 7.343345 3.443118 2.161542 2.192648 1.095384 7.471422 9.148359 7.685971 10.622852 10.186285 11.425492 4.363972 2.526525 2.509154 0.000000 2.134640 2.673664 7.403715 4.972956 6.906214 6.382900 5.030753 6.252939 4.109091 4.873094 7.336716 6.217576 8.296560 7.207460 9.013077 8.531873 2.716826 8.610706 6.665357 8.899056 8.017242 1.103303 4.651136 8.905910 7.044508 10.090391 9.322130 9.464170 6.089004 9.950477 8.542959 0.000000 2.055093 3.786999 6.994113 4.382422 7.098153 6.246636 4.872486 6.800478 4.459280 5.559534 6.623632 5.378266 8.455738 7.964643 9.392048 9.176217 3.302410 7.726544 5.516639 7.788279 6.780119 1.098674 5.676211 8.862334 8.031768 10.428349 10.082467 8.663221 4.832738 8.777347 7.170296 1.818302 0.000000 2.130094 2.740937 7.055109 4.296717 6.973876 6.191939 4.730929 6.534613 4.115443 5.177050 6.747535 5.448239 8.389244 7.664865 9.271163 8.952604 2.723755 7.938038 5.648479 8.041461 7.002970 1.102949 5.173536 8.876180 7.645379 10.343299 9.834561 8.889623 4.909937 9.072565 7.419447 1.797493 1.816818 0.000000 C18H12N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:22,16,15,20,21,14,13,18,19,10,8,5,9,11,12,6,7,17,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:34OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s7;s8s9;s3;s4s11;s5;s8;s13;s14s15;s1s2s9;s11;s12;s18;s19s20;s1;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3330659 0.2543477 0.1470311 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= 12246 NPrTT= 64044 LenC2= 10664 LenP2D= 34482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.11D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -951.574793486923 -951.650055330480 -0.075261843558 -951.684554538663 -0.034499208182 -951.356727799697 0.327826738966 -951.825445711661 -0.468717911964 -951.844918529645 -0.019472817984 -951.850891920824 -0.005973391180 -951.851431502514 -0.000539581689 -951.851492274957 -0.000060772444 -951.851504776808 -0.000012501851 -951.851424206222 0.000080570586 -951.851423906789 0.000000299434 -951.851424445446 -0.000000538658 -951.851424476939 -0.000000031493 -951.851424524692 -0.000000047753 -951.851424526888 -0.000000002196 -951.851424527104 -0.000000000216 -951.851424527186 -0.000000000082 -951.851424527189 -0.000000000003 -951.851424527 19 9.472813496024e+02 -5.444469639984e+03 1.931691679595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084186. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.51D+03 1.90D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.88D+02 2.28D+00. 102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.73D+00 1.10D-01. 102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 8.56D-04 1.76D-03. 89 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.95D-07 3.71D-05. 19 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.73D-11 3.75D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 6.48D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.987 -7.642 261.809 -1.127 -9.889 90.536 852.073 -15.209 555.727 -9.483 -43.492 153.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3078.300S 2018-04-10T07:09:12.000+02:00 -18.80326 -18.75600 -14.01855 -14.01644 -10.02818 -9.96597 -9.96417 -9.95766 -9.95632 -9.94621 -9.93752 -9.93474 -9.93232 -9.93091 -9.92585 -9.92524 -9.92241 -9.92196 -9.92130 -9.92011 -9.91934 -9.91606 -1.00566 -0.92558 -0.90976 -0.84489 -0.81081 -0.78286 -0.75815 -0.71677 -0.70322 -0.68570 -0.67959 -0.65584 -0.62502 -0.59999 -0.58819 -0.55673 -0.55081 -0.53203 -0.51361 -0.49439 -0.48315 -0.47381 -0.45052 -0.43529 -0.43295 -0.42045 -0.41800 -0.40721 -0.40597 -0.40062 -0.39631 -0.39026 -0.38753 -0.37305 -0.36079 -0.36004 -0.34851 -0.33736 -0.33153 -0.32417 -0.32049 -0.31635 -0.31131 -0.30061 -0.28618 -0.26110 -0.25679 -0.24699 -0.24431 -0.22741 -0.22070 -0.21061 -0.20055 -0.12265 -0.08899 -0.06994 -0.04146 -0.03422 -0.02440 0.00314 0.04201 0.05890 0.09130 0.09355 0.09869 0.09957 0.11257 0.11973 0.12429 0.12679 0.13490 0.13893 0.14126 0.14635 0.15583 0.16855 0.17506 0.18027 0.18694 0.19642 0.19948 0.20353 0.21346 0.21898 0.22589 0.22876 0.23239 0.24258 0.24668 0.24901 0.25044 0.26253 0.26397 0.26895 0.27668 0.28671 0.28910 0.29197 0.29791 0.30798 0.31313 0.31904 0.32193 0.32939 0.33097 0.33467 0.33929 0.34420 0.35049 0.35464 0.35713 0.36094 0.36527 0.37213 0.37738 0.38221 0.38690 0.39150 0.39787 0.40347 0.40561 0.41447 0.41737 0.42464 0.42736 0.43236 0.43491 0.44423 0.46150 0.46441 0.47079 0.47431 0.48893 0.49956 0.51424 0.52792 0.54187 0.55043 0.57003 0.57905 0.58383 0.59170 0.60312 0.60529 0.61111 0.61773 0.62637 0.65088 0.65366 0.66515 0.67852 0.68845 0.69565 0.72519 0.72897 0.73293 0.75242 0.77896 0.80530 0.81798 0.83759 0.84345 0.86433 0.87822 0.89287 0.90596 0.93037 0.93281 0.94949 0.95976 0.96583 0.98393 0.98727 0.99881 1.01262 1.02696 1.03625 1.05104 1.06386 1.07805 1.09019 1.10477 1.13109 1.14786 1.15520 1.17292 1.19543 1.20552 1.23081 1.24913 1.28516 1.29361 1.31503 1.38759 1.45867 1.47489 1.50746 1.52927 1.65860 1.72065 22.24578 22.33870 22.46098 22.50492 22.52649 22.53964 22.55782 22.56770 22.60195 22.61772 22.64201 22.65680 22.67039 22.70291 22.73444 22.75465 22.76196 22.79380 31.56069 31.56341 41.50042 41.55427 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.238096 -0.247881 -0.007281 0.037107 0.259671 -0.115559 -0.111023 0.483080 0.270411 -0.662428 0.056310 0.058641 -0.384133 -0.443792 -0.232263 -0.233821 0.120520 -0.335454 -0.332908 -0.218857 -0.219187 -0.502078 0.272378 0.289386 0.252124 0.235089 0.234553 0.261876 0.265141 0.235673 0.235673 0.239584 0.233630 0.243915 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 O O N N C C C C C C C C C C C C C C C C C C -0.238096 -0.247881 -0.007281 0.037107 0.259671 -0.115559 -0.111023 0.483080 0.270411 -0.390050 0.056310 0.058641 -0.094747 -0.191668 0.002826 0.000732 0.120520 -0.073579 -0.067767 0.016815 0.016487 0.215050 0.00000 -3.18857479e-01 -6.02774070e-01 4.92350928e-01 3.87986714e+02 -7.64241518e+00 2.61809171e+02 -1.12693606e+00 -9.88873649e+00 9.05364917e+01 -7.1764 -0.0003 0.0005 0.0006 3.8112 8.9988 38.3268 51.4117 69.0631 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3110 51.3766 69.0628 72.0755 87.3031 108.8406 152.1809 157.4762 169.6697 212.3571 258.1776 284.0529 291.3398 310.6030 322.2280 353.7570 373.2582 420.9825 449.2217 483.7898 503.9353 526.0743 546.4504 562.7028 572.8032 580.1983 600.5254 613.0440 654.4462 691.9411 718.4802 728.7162 755.6373 775.2477 778.6882 781.5329 787.4869 831.7504 851.4236 885.4554 893.9212 897.9546 914.7050 955.2497 962.4404 972.9648 983.6085 998.8512 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