Gaussian 09 GINC-KIMIK2075 CBGUSER 000211129 EM64L-G09RevD.01 20-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 269.1720609999998 0 1 AuxInfo=1/0/N:9,10,11,12,16,17,14,15,7,8,18,13,6,4,5,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1,17.4,18.1/rA:36S1P4OO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4s5;s2;s2;s7;s7;s8;s8;s3;s13;s13;s14;s15;s6s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29632.inp" -scrdir="/scratch/" chk=000211129.chk nprocshared=4 mem=3GB #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 000211129 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 2 3 7 8 13 6 6 18 9 10 19 11 12 20 21 22 23 24 25 26 27 28 29 30 31 32 14 15 16 33 17 34 18 35 18 36 1.9251 1.7133 1.8898 1.8897 1.3771 1.2209 1.2217 1.4722 1.5231 1.523 1.122 1.5223 1.5228 1.121 1.0999 1.0996 1.1016 1.101 1.1017 1.0969 1.0997 1.1028 1.0986 1.1016 1.1018 1.0969 1.4047 1.4092 1.3925 1.0916 1.3889 1.0888 1.4064 1.097 1.4078 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 7 2 4 4 5 2 2 2 9 9 10 2 2 2 11 11 12 7 7 7 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 7 8 7 8 8 13 5 18 18 9 10 19 10 19 19 11 12 20 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 113.7812 115.9852 116.5422 100.3039 100.1491 107.8019 118.6342 124.5581 117.7873 117.6542 108.2456 109.5286 108.0446 112.2001 109.0343 109.6885 108.6915 108.3425 108.4666 112.3087 109.128 109.821 110.4004 113.0747 113.0701 106.0427 105.9866 107.7868 110.2243 112.9038 113.3827 105.6661 106.1322 108.0311 110.4632 113.1563 113.1997 105.8318 106.3929 107.3087 110.0132 113.1909 113.6869 105.2481 106.0377 108.0895 122.4786 114.9617 122.2545 118.4218 121.582 119.9939 118.8421 119.7449 121.4085 119.7942 120.6262 119.5795 119.4098 121.005 119.5849 119.4514 119.2802 121.2684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 7 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 4 4 5 5 2 2 2 10 10 10 19 19 19 2 2 2 9 9 9 19 19 19 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 15 15 3 3 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 18 18 13 13 13 9 10 19 9 10 19 9 10 19 11 12 20 11 12 20 11 12 20 14 15 16 17 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 6 17 6 17 6 16 6 16 -12.0245 -136.5486 113.0727 -52.5779 -175.1971 65.3631 70.4167 -52.2025 -171.6423 174.6862 52.067 -67.3729 49.0038 -73.2959 167.538 -74.1805 163.5198 44.3537 -178.5593 59.141 -60.0252 65.6615 -120.5547 1.1744 -178.7835 -179.0165 1.0256 177.5792 -63.8057 59.0383 -61.4442 57.171 -179.9851 60.2725 178.8876 -58.2684 174.0046 56.0965 -67.186 53.77 -64.138 172.5794 -67.5719 174.52 51.2375 -179.9297 -61.4856 60.8832 -60.0679 58.3762 -179.255 61.9538 -179.6021 -57.2333 177.2613 59.8388 -63.997 57.1968 -60.2257 175.9384 -64.43 178.1475 54.3116 174.4801 -6.0694 1.1459 -179.4035 -174.4054 4.8353 -0.6062 178.6346 -0.9162 179.227 179.6243 -0.2326 -0.1566 -179.9673 -179.3842 0.8051 -179.7696 0.1873 0.0887 -179.9543 -179.6796 0.3633 0.1339 -179.8232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 11628 NPrTT= 57046 LenC2= 10219 LenP2D= 31576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.14D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00244 0.00347 0.00424 0.00462 0.00465 0.00469 0.00737 0.01631 0.01977 0.02036 0.02053 0.02096 0.02107 0.02113 0.02137 0.02232 0.02540 0.03526 0.03676 0.04414 0.04524 0.04812 0.05230 0.05284 0.05405 0.05424 0.05523 0.05533 0.05771 0.05780 0.05797 0.05813 0.08722 0.09327 0.09596 0.13959 0.15193 0.15841 0.15973 0.15982 0.15994 0.16000 0.16000 0.16001 0.16002 0.16005 0.16007 0.16019 0.16035 0.16051 0.16118 0.16307 0.16498 0.16726 0.16933 0.17346 0.17553 0.19910 0.20368 0.21910 0.22705 0.23438 0.23874 0.24889 0.25024 0.25063 0.27395 0.29932 0.30146 0.30263 0.30546 0.31438 0.32505 0.32582 0.33396 0.33447 0.33511 0.33524 0.33590 0.33634 0.33646 0.33727 0.33789 0.33876 0.34004 0.34036 0.34062 0.34120 0.34741 0.34997 0.35093 0.37324 0.41040 0.41816 0.44398 0.44705 0.45866 0.47840 0.52910 0.83010 0.94793 RFO step: Lambda=-2.93865271D-08. 1 2 0.00076241 0.00000032 0.00000038 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.93080 3.43368 3.60397 3.59144 2.63536 2.44487 2.44598 2.78734 2.91545 2.91668 2.09430 2.91369 2.91870 2.09062 2.08850 2.08811 2.08719 2.08936 2.08555 2.08770 2.08906 2.08779 2.08566 2.08858 2.08835 2.08903 2.68514 2.68596 2.65714 2.06449 2.65133 2.06674 2.67010 2.06552 2.67409 2.06535 2.06349 2.00558 1.99916 1.74909 1.68107 1.92695 2.23484 2.15993 2.06257 2.06069 1.91764 1.94470 1.79720 1.96808 1.90294 1.92543 1.90830 1.91074 1.82116 1.96496 1.91792 1.93515 1.90715 1.93865 1.94572 1.88205 1.88848 1.90004 1.90342 1.93533 1.96655 1.88595 1.87658 1.89346 1.90741 1.93317 1.94862 1.89293 1.88963 1.89075 1.90554 1.93298 1.96670 1.88453 1.87868 1.89293 2.16617 2.01217 2.10421 2.08372 2.10029 2.09892 2.09548 2.07108 2.11659 2.08530 2.11588 2.08200 2.07500 2.12367 2.08450 2.08187 2.07875 2.12257 0.24257 -1.95005 2.37642 -0.94978 3.13925 1.07557 1.28165 -0.91251 -2.97619 3.03989 0.84574 -1.21795 0.92940 -1.23075 2.98031 -1.25244 2.87060 0.79848 -3.05693 1.06611 -1.00602 0.51213 -2.66756 0.00070 -3.14110 3.14141 -0.00039 3.00193 -1.20702 0.91536 -1.10049 0.97374 3.09612 1.04441 3.11864 -1.04217 3.12534 1.05066 -1.07551 0.95940 -1.11528 3.04173 -1.17288 3.03562 0.90945 3.13555 -1.06317 1.04556 -1.01979 1.06468 -3.10978 1.14648 -3.05225 -0.94352 3.12183 1.04900 -1.07487 0.99536 -1.07747 3.08184 -1.16135 3.04900 0.92513 3.09752 -0.06821 -0.00405 3.11339 -3.09153 0.04203 0.01343 -3.13620 -0.00545 3.13757 -3.12291 0.02010 -0.01292 3.13447 3.13691 0.00112 -3.13594 0.00586 0.00425 -3.13713 -3.13797 0.00341 -0.00205 3.13934 0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 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 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00045 -0.00034 -0.00035 -0.00034 -0.00024 -0.00025 -0.00024 0.00111 0.00106 0.00110 0.00086 0.00081 0.00084 0.00099 0.00094 0.00098 -0.00040 -0.00022 0.00001 0.00001 0.00007 0.00006 -0.00015 -0.00011 -0.00013 -0.00016 -0.00012 -0.00013 -0.00010 -0.00005 -0.00007 0.00020 0.00016 0.00022 0.00020 0.00016 0.00022 0.00013 0.00010 0.00015 0.00069 0.00068 0.00067 0.00078 0.00076 0.00075 0.00064 0.00062 0.00062 0.00016 0.00013 0.00011 0.00007 0.00004 0.00002 0.00020 0.00017 0.00015 0.00020 0.00027 0.00001 0.00008 -0.00022 -0.00018 -0.00005 -0.00001 0.00003 0.00001 -0.00004 -0.00006 0.00005 0.00003 0.00000 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 3.93090 3.43375 3.60390 3.59140 2.63543 2.44481 2.44593 2.78740 2.91544 2.91669 2.09429 2.91367 2.91881 2.09062 2.08851 2.08811 2.08719 2.08937 2.08555 2.08773 2.08908 2.08780 2.08566 2.08857 2.08837 2.08904 2.68511 2.68601 2.65719 2.06450 2.65129 2.06675 2.67006 2.06552 2.67414 2.06535 2.06371 2.00554 1.99894 1.74889 1.68121 1.92708 2.23487 2.15994 2.06256 2.06068 1.91763 1.94469 1.79714 1.96809 1.90297 1.92546 1.90835 1.91078 1.82121 1.96495 1.91787 1.93508 1.90711 1.93862 1.94573 1.88212 1.88848 1.90003 1.90342 1.93534 1.96654 1.88598 1.87661 1.89342 1.90738 1.93318 1.94860 1.89293 1.88968 1.89075 1.90550 1.93303 1.96669 1.88455 1.87867 1.89293 2.16616 2.01222 2.10418 2.08372 2.10032 2.09889 2.09551 2.07103 2.11662 2.08534 2.11582 2.08202 2.07501 2.12365 2.08451 2.08192 2.07876 2.12252 0.24255 -1.95000 2.37634 -0.95023 3.13879 1.07511 1.28131 -0.91286 -2.97653 3.03965 0.84549 -1.21819 0.93051 -1.22969 2.98141 -1.25158 2.87141 0.79932 -3.05594 1.06705 -1.00504 0.51174 -2.66778 0.00071 -3.14109 3.14147 -0.00033 3.00178 -1.20713 0.91523 -1.10065 0.97363 3.09599 1.04431 3.11858 -1.04224 3.12554 1.05082 -1.07529 0.95960 -1.11512 3.04195 -1.17275 3.03572 0.90960 3.13625 -1.06250 1.04622 -1.01901 1.06543 -3.10903 1.14712 -3.05162 -0.94290 3.12199 1.04912 -1.07477 0.99544 -1.07743 3.08187 -1.16115 3.04917 0.92528 3.09772 -0.06795 -0.00404 3.11347 -3.09175 0.04186 0.01337 -3.13621 -0.00542 3.13758 -3.12295 0.02005 -0.01288 3.13449 3.13692 0.00110 -3.13598 0.00583 0.00423 -3.13714 -3.13797 0.00340 -0.00203 3.13935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.004061 0.000762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.487578e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 2 3 7 8 13 6 6 18 9 10 19 11 12 20 21 22 23 24 25 26 27 28 29 30 31 32 14 15 16 33 17 34 18 35 18 36 2.0801 1.817 1.9071 1.9005 1.3946 1.2938 1.2944 1.475 1.5428 1.5434 1.1083 1.5419 1.5445 1.1063 1.1052 1.105 1.1045 1.1056 1.1036 1.1048 1.1055 1.1048 1.1037 1.1052 1.1051 1.1055 1.4209 1.4213 1.4061 1.0925 1.403 1.0937 1.413 1.093 1.4151 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 7 2 4 4 5 2 2 2 9 9 10 2 2 2 11 11 12 7 7 7 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 7 8 7 8 8 13 5 18 18 9 10 19 10 19 19 11 12 20 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 118.2291 114.9111 114.5432 100.2157 96.3182 110.4061 128.0468 123.7547 118.1764 118.0688 109.8725 111.4229 102.9721 112.7627 109.0303 110.3191 109.3378 109.4776 104.345 112.5839 109.8887 110.8762 109.2715 111.0765 111.4814 107.8333 108.2022 108.864 109.0581 110.8865 112.6751 108.0572 107.5204 108.4875 109.2868 110.7625 111.6478 108.4567 108.2677 108.332 109.1794 110.7515 112.6837 107.9757 107.6402 108.4569 124.1123 115.289 120.5625 119.3886 120.3378 120.2591 120.0622 118.6643 121.2719 119.479 121.2312 119.2898 118.8885 121.6775 119.4332 119.2824 119.1035 121.6141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 7 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 4 4 5 5 2 2 2 10 10 10 19 19 19 2 2 2 9 9 9 19 19 19 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 15 15 3 3 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 18 13 13 13 9 10 19 9 10 19 9 10 19 11 12 20 11 12 20 11 12 20 14 15 16 17 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 6 17 6 17 6 16 6 13.8982 -111.7298 136.1589 -54.4181 179.8659 61.6256 73.4332 -52.2828 -170.5231 174.1731 48.4571 -69.7832 53.2506 -70.5167 170.7592 -71.7593 164.4735 45.7494 -175.1491 61.0836 -57.6405 29.3432 -152.8401 0.0399 -179.9719 179.9893 -0.0225 171.998 -69.1574 52.4461 -63.0533 55.7914 177.3949 59.8401 178.6847 -59.7118 179.0691 60.1985 -61.6221 54.9696 -63.901 174.2785 -67.2012 173.9282 52.1076 179.6538 -60.9153 59.9059 -58.4295 61.0015 -178.1773 65.6883 -174.8808 -54.0596 178.8676 60.1031 -61.5858 57.0301 -61.7344 176.5767 -66.5405 174.695 53.0061 177.4751 -3.9084 -0.2323 178.3842 -177.1314 2.4084 0.7694 -179.6909 -0.3121 179.7695 -178.9297 1.1519 -0.7405 179.5917 179.7319 0.0642 -179.6763 0.3357 0.2437 -179.7443 -179.7926 0.1954 -0.1173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.1720609999998 AuxInfo=1/0/N:9,10,11,12,16,17,14,15,7,8,18,13,6,4,5,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1,17.4,18.1/rA:36S1P4OO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4s5;s2;s2;s7;s7;s8;s8;s3;s13;s13;s14;s15;s6s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.925060 0.000000 3.049801 1.713313 0.000000 6.659564 7.259862 6.281196 0.000000 7.161531 7.414455 6.248472 2.162290 0.000000 6.319926 6.698568 5.602952 1.220949 1.221700 0.000000 3.235016 1.889846 2.768624 8.482280 8.836036 8.033415 0.000000 3.244662 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 S 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3.663325 2.831557 3.377409 7.622585 8.368468 7.367484 1.542787 4.471510 0.000000 4.716714 2.858259 3.149619 8.942031 9.065823 8.339020 1.543441 3.414923 2.570030 0.000000 3.623400 2.816016 3.248218 8.615584 8.398041 7.856028 4.467224 1.541861 5.627758 4.833266 0.000000 3.823344 2.820456 4.158140 10.192215 10.278039 9.570338 3.505363 1.544512 4.947638 3.871007 2.567480 0.000000 3.749094 2.893064 1.394572 5.015626 5.014910 4.273717 3.917127 4.011721 3.960390 4.321794 4.131693 5.418878 0.000000 3.542660 3.385462 2.487254 4.184192 4.810804 3.780368 4.238107 4.898349 3.817274 4.982603 5.041645 6.134873 1.420917 0.000000 5.019906 4.088491 2.378774 4.803471 4.176265 3.772807 5.126683 4.777093 5.249367 5.229701 4.627739 6.292104 1.421348 2.468420 0.000000 4.704702 4.775388 3.745690 2.778517 3.652356 2.492145 5.604692 6.205405 5.023688 6.285800 6.164807 7.485101 2.440701 1.406098 2.833660 0.000000 5.902853 5.299498 3.677066 3.653147 2.773907 2.491672 6.302252 6.113080 6.180383 6.480371 5.837031 7.616784 2.446763 2.846747 1.403025 2.468815 0.000000 5.754118 5.561689 4.189616 2.377309 2.376472 1.474995 6.486171 6.708074 6.069835 6.918631 6.493582 8.122752 2.798726 2.434941 2.426768 1.412955 1.415069 0.000000 3.461561 2.411287 3.783537 9.239479 9.780130 8.855935 1.108256 3.309674 2.173349 2.190525 4.708230 3.177880 4.876197 5.117400 6.115622 6.490248 7.302283 7.446080 0.000000 4.238602 2.424400 2.710634 9.023896 8.757404 8.214129 3.218098 1.106310 4.600274 2.987428 2.182165 2.197097 4.033847 5.123698 4.602713 6.404051 5.996818 6.757890 3.578756 0.000000 4.630088 3.813590 4.375490 8.423586 9.218799 8.221042 2.174197 5.291106 1.105188 2.835832 6.563202 5.573806 4.978347 4.818811 6.205270 5.939931 7.107749 6.978652 2.497143 5.335205 0.000000 4.069532 3.108707 3.017702 6.791649 7.451595 6.489995 2.197107 4.772883 1.104981 2.806551 5.791607 5.533451 3.330018 3.178700 4.510973 4.275499 5.338241 5.224449 3.101226 4.761350 1.786172 0.000000 3.093679 2.960226 3.748211 7.378061 8.370103 7.270901 2.201839 4.747476 1.104491 3.532494 5.742481 5.150189 4.140060 3.681946 5.524234 4.824872 6.342970 6.034646 2.529333 5.106826 1.789956 1.797242 0.000000 5.528215 3.836620 4.151348 9.565254 9.774228 9.026890 2.172345 4.452925 2.768784 1.105641 5.909773 4.700499 5.209592 5.733820 6.114503 6.979963 7.291580 7.656089 2.563479 4.024365 2.583712 3.068152 3.800697 0.000000 4.992046 3.054628 2.669105 8.249755 8.204774 7.563133 2.194258 3.668676 2.866482 1.103625 4.885615 4.484610 3.697396 4.497211 4.419161 5.700393 5.635449 6.169266 3.108860 3.077173 3.266926 2.659653 3.859257 1.787983 0.000000 5.029269 3.094810 3.524288 9.686956 9.656294 9.002444 2.217519 2.988672 3.540425 1.104763 4.451992 3.253523 4.842721 5.677366 5.630814 7.008727 6.968613 7.552899 2.521909 2.407351 3.818998 3.854029 4.394089 1.782801 1.792130 0.000000 4.648724 3.805250 4.185986 9.555450 9.172130 8.732365 5.288750 2.173803 6.563534 5.460714 1.105485 2.795549 5.097838 6.094259 5.420112 7.180869 6.623935 7.400064 5.441702 2.547736 7.439153 6.752957 6.741073 6.505539 5.539593 4.886119 0.000000 3.115094 3.008349 3.744957 8.566848 8.564068 7.932212 4.774961 2.192187 5.804836 5.437989 1.104811 2.838400 4.448775 5.090470 5.083561 6.164434 6.165781 6.624996 4.889234 3.102558 6.770158 6.056030 5.708746 6.484609 5.583605 5.158233 1.793330 0.000000 3.885908 3.011843 2.807189 7.786707 7.400222 6.944010 4.726316 2.202495 5.717641 5.004956 1.103683 3.531709 3.441498 4.473162 3.694858 5.465594 4.856339 5.614614 5.193102 2.507824 6.713581 5.670287 5.867991 6.110089 4.813019 4.760952 1.790284 1.790463 0.000000 4.796291 3.807666 4.927024 10.992801 10.915611 10.297387 4.513856 2.174548 5.996781 4.645351 2.783456 1.105228 6.185969 7.022450 6.894911 8.337721 8.233080 8.860460 4.196414 2.568566 6.591567 6.539121 6.246421 5.447164 5.202789 3.843989 2.554949 3.152594 3.793783 0.000000 3.347641 3.006024 4.580173 10.201451 10.474829 9.687605 3.842527 2.194609 5.110857 4.561398 2.844829 1.105108 5.700907 6.206494 6.683587 7.524813 7.926188 8.278764 3.362325 3.113528 5.765484 5.790267 5.077572 5.351577 5.215816 4.119903 3.180255 2.669510 3.861960 1.787924 0.000000 4.231059 3.048777 4.427035 10.576811 10.734556 9.987768 3.070260 2.219117 4.548818 3.297067 3.540437 1.105469 5.755516 6.422594 6.705774 7.816626 8.051613 8.522245 2.552291 2.536437 4.984995 5.241462 4.872467 3.943476 4.110547 2.635996 3.801676 3.869274 4.394989 1.784403 1.793560 0.000000 2.863180 3.052331 2.763868 4.843866 5.780381 4.661986 3.729445 4.799758 3.138639 4.749235 5.121311 5.828181 2.186475 1.092481 3.458239 2.172275 3.939072 3.428872 4.477778 5.169797 4.138033 2.722831 2.765677 5.426223 4.486930 5.499934 6.217040 5.037534 4.773486 6.807690 5.772801 6.032058 0.000000 5.510127 4.285868 2.559907 5.784919 4.855244 4.669139 5.314854 4.554328 5.694428 5.159622 4.363925 6.092036 2.169711 3.447725 1.093671 3.926906 2.181206 3.430877 6.280541 4.187622 6.609322 5.019968 6.105222 6.078243 4.309125 5.377833 4.982890 5.015793 3.391200 6.550416 6.625281 6.524411 4.346365 0.000000 5.051203 5.451156 4.659775 2.433322 3.974986 2.689861 6.167532 7.009470 5.382596 6.988896 6.993100 8.187948 3.442389 2.183016 3.926278 1.093025 3.448437 2.168471 6.975785 7.295263 6.222915 4.694987 5.011722 7.601508 6.485887 7.778327 8.039284 6.870118 6.368484 9.092716 8.119413 8.488338 2.523423 5.019697 0.000000 6.915295 6.242864 4.561784 3.975741 2.429382 2.690742 7.252466 6.864777 7.190392 7.292438 6.480300 8.397565 3.449239 3.939293 2.184833 3.449036 1.092935 2.171850 8.264406 6.658938 8.089928 6.321312 7.406890 8.096850 6.383639 7.713125 7.150540 6.872245 5.432952 8.922967 8.763572 8.864406 5.031628 2.544694 4.333732 0.000000 0.6492575 0.1611197 0.1563274 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= 222 222 222 223 223 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 57046 LenC2= 10102 LenP2D= 31073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.54D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1486.02125534594 -1486.23536029019 -0.214104944250 -1486.55003828212 -0.314677991925 -1486.56171555656 -0.011677274441 -1486.58573781166 -0.024022255096 -1486.58882862838 -0.003090816728 -1486.59078566193 -0.001957033548 -1486.59107458829 -0.000288926361 -1486.59108841802 -0.000013829721 -1486.59147151822 -0.000383100203 -1486.59147179756 -0.000000279339 -1486.59147189509 -0.000000097533 -1486.59147206878 -0.000000173691 -1486.59147229435 -0.000000225568 -1486.59147230296 -0.000000008613 -1486.59147230342 -0.000000000453 -1486.59147230346 -0.000000000048 -1486.59147230346 0.000000000000 -1486.59147230 18 1.482154069309e+03 -6.820426524744e+03 2.191576965416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06980000e+00 4.65245066e-01 1.23035421e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019444251 0.001007054 -0.075313214 0.057480132 0.012093655 0.043576989 -0.003511554 -0.007847722 0.019974531 -0.025313749 -0.069544743 -0.062573181 -0.058582439 0.061656916 0.045479482 0.067126422 0.006240566 0.013968617 0.004321803 0.001475977 -0.003748085 0.000024177 -0.001128477 0.006605354 0.000491207 -0.013960250 -0.006056353 0.004797983 -0.003429847 0.013463842 -0.008121705 0.011786416 -0.002455235 0.011100547 0.010481733 -0.003834363 -0.011294515 -0.001573393 0.016908649 0.003884213 -0.003238639 -0.003161817 0.000425797 -0.001352573 -0.002608481 -0.011890468 -0.007473371 -0.007991168 -0.016249613 0.006429495 0.003448773 0.012752000 0.001311877 0.001489104 -0.010481750 0.001224853 0.002584628 -0.002500644 -0.004737233 -0.009333470 0.004678256 -0.001225895 0.002077274 -0.003708695 0.002209963 0.003327207 -0.001248908 0.003034450 -0.002308594 0.003456474 -0.003080051 -0.001172579 -0.003542426 0.000823022 -0.001683136 0.001171831 0.005412806 0.000367491 0.003192828 0.003532360 0.003236208 0.001272490 -0.004057511 -0.002278312 -0.002451721 -0.002820636 0.001614429 -0.000382421 0.003371131 0.002961308 -0.003134338 -0.003230696 -0.002601977 0.002610645 -0.004998077 0.001408801 0.001219637 0.000563748 0.001816933 0.001974831 0.001070938 0.002082447 -0.000372490 0.001795986 0.002021781 0.000250413 -0.001823834 -0.001293880 0.075313214 0.018771916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1486.62745457382 -1486.62750231322 -0.000047739399 -1486.62749972392 0.000002589293 -1486.62750282915 -0.000003105222 -1486.62770831371 -0.000205484568 -1486.62770533489 0.000002978825 -1486.62770832941 -0.000002994525 -1486.62770957284 -0.000001243428 -1486.62771017361 -0.000000600764 -1486.62771019143 -0.000000017821 -1486.62771019438 -0.000000002953 -1486.62771019465 -0.000000000274 -1486.62771019466 -0.000000000004 -1486.62771019471 -0.000000000050 -1486.62771019 14 1.480826025529e+03 -6.713705036663e+03 2.139055748270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 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 -88.059181 -76.462192 -18.815136 -18.789738 -18.789679 -14.201392 -9.998739 -9.968520 -9.954866 -9.951739 -9.937548 -9.936937 -9.931830 -9.929992 -9.917317 -9.917171 -9.912097 -9.906814 -7.659720 -6.435583 -5.685815 -5.673588 -5.671251 -4.654258 -4.650822 -4.649032 -1.098239 -0.973944 -0.942535 -0.812653 -0.773351 -0.743031 -0.732107 -0.708045 -0.677762 -0.647120 -0.643550 -0.633805 -0.589662 -0.583669 -0.557793 -0.542697 -0.519073 -0.486909 -0.463293 -0.458910 -0.455857 -0.449558 -0.434727 -0.423062 -0.420645 -0.416155 -0.406853 -0.403407 -0.388871 -0.384948 -0.376962 -0.375074 -0.365428 -0.362874 -0.346407 -0.336090 -0.334302 -0.333146 -0.328233 -0.323453 -0.314782 -0.306264 -0.290329 -0.261207 -0.252832 -0.247883 -0.229586 -0.228201 -0.217603 -0.206223 -0.128511 -0.073209 -0.062830 -0.036377 -0.033419 0.017837 0.022131 0.055246 0.064797 0.073654 0.079309 0.085237 0.089055 0.096522 0.103900 0.111138 0.117344 0.118570 0.124921 0.133299 0.136864 0.139616 0.145163 0.150614 0.152541 0.160047 0.167472 0.169832 0.175457 0.179092 0.188329 0.189922 0.197124 0.198773 0.212804 0.218975 0.235226 0.242158 0.245504 0.258484 0.272980 0.277499 0.279674 0.291825 0.295958 0.308723 0.315595 0.316272 0.324582 0.324736 0.330609 0.333010 0.335865 0.338153 0.345558 0.349534 0.363001 0.374941 0.382297 0.385889 0.400114 0.409233 0.412493 0.414689 0.423984 0.435547 0.442240 0.446356 0.454182 0.475312 0.501511 0.507107 0.533938 0.540505 0.548853 0.566548 0.580600 0.584183 0.601156 0.608832 0.615667 0.636717 0.644884 0.662929 0.682435 0.693914 0.697188 0.701936 0.712066 0.739971 0.760650 0.810234 0.823645 0.830535 0.867416 0.880549 0.897116 0.897583 0.908949 0.939447 0.951171 0.954252 0.962345 0.984576 0.991536 1.010373 1.026669 1.038328 1.049101 1.066390 1.081145 1.087825 1.102497 1.119947 1.131319 1.142219 1.160496 1.177421 1.188215 1.200976 1.232308 1.253897 1.269210 1.315078 1.356239 1.371703 1.456314 1.545651 1.729184 1.751476 4.725457 4.801979 4.835254 5.150738 5.174589 5.227786 6.401289 7.310388 22.231745 22.488599 22.492275 22.509673 22.550365 22.596070 22.606754 22.614184 22.620610 22.633207 22.687038 22.751005 31.353025 41.455427 41.532487 41.564316 166.799608 191.505308 121.096365 106.131803 29.116821 29.116811 29.117123 22.046932 15.957812 15.954704 15.958309 15.958094 15.954581 15.954424 15.954401 15.954167 15.956868 15.956945 15.956762 15.956724 18.393056 15.603477 17.449129 17.468058 17.470879 14.666945 14.668679 14.672688 2.491205 2.577726 2.816341 1.619464 1.502704 1.373597 1.905693 1.635248 1.976532 1.405451 1.385426 2.100230 1.951819 1.492995 1.393869 1.766436 1.449190 2.271339 1.635776 1.693196 1.769962 1.131747 0.992095 2.208945 1.233241 1.234210 1.525051 1.205201 1.227692 1.168767 1.426871 1.455571 1.052908 1.016040 1.484728 1.334822 1.168178 1.217921 1.214009 1.394432 1.516434 1.743553 1.878867 1.939988 1.674241 2.379347 1.933041 2.416270 1.801839 1.730246 2.486336 2.725615 1.415968 1.938803 2.325470 1.990513 1.856409 1.368613 2.269962 1.220088 1.299791 1.573508 1.283389 1.446469 1.670419 1.219335 1.193561 1.136654 1.095137 1.290451 1.129765 1.707661 1.070957 1.416898 1.389487 1.760258 1.515657 1.065818 1.226767 1.571528 1.453313 1.734977 1.437517 1.429422 1.471247 1.888155 1.569387 1.858176 1.387153 1.629577 1.459368 1.958747 1.295434 1.498525 1.531193 1.529255 1.387619 1.728746 1.843008 1.366278 1.604233 1.464164 1.432858 1.478612 1.556733 1.621937 1.712875 1.946916 2.586699 2.407171 2.018528 2.340179 1.752794 2.405334 2.281447 1.993675 1.776578 2.304103 2.191718 2.133751 2.235609 2.363770 2.064450 2.488956 2.376173 2.325828 2.471211 2.881822 2.858858 2.514755 2.768591 2.208907 2.424200 2.674545 2.598184 2.338576 2.443250 2.540142 2.314044 2.350099 2.624473 2.752098 2.422337 2.532713 2.481239 2.845192 3.071943 2.827689 2.761523 2.866941 2.952928 2.841089 3.102103 3.066512 2.964721 2.897154 2.966413 2.668215 2.796205 2.977357 2.788008 2.670602 2.685926 2.666282 2.615259 2.713039 2.688997 2.858313 2.687695 2.650944 2.767044 2.711212 2.705078 2.792300 2.728314 4.033747 3.004083 4.799208 5.328204 5.362060 11.877144 11.489391 11.479018 13.844774 13.840757 13.636105 25.544763 29.550651 57.409674 57.416140 57.411661 57.409876 57.406931 57.393387 57.391280 57.382371 57.387548 57.382387 57.398088 57.383600 80.066747 105.852202 105.842096 105.838659 431.616620 495.001614 1.480826025529D+03 PT5702.800S 2017-11-20T04:44:31.000+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 S P O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.193064 0.463529 -0.509157 -0.190119 -0.192843 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74112 1.22725 0.97867 1.00933 1.07081 0.93305 1.80255 1.80664 1.78414 0.21145 0.21085 0.21408 0.73370 0.78662 0.50492 0.87216 0.97314 0.37183 0.74236 1.22710 0.95719 1.02371 0.98707 0.64125 1.82552 1.83280 1.82942 0.16764 0.16485 0.16413 0.48834 0.59696 0.56966 0.44512 0.43071 0.39729 1.13236 0.85940 0.93333 0.94951 0.99461 1.27172 1.14951 0.27861 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0.56924 0.91131 0.83011 0.86972 0.08587 0.19052 0.16240 1.17439 0.81407 0.75669 0.55199 0.94392 0.81164 0.85664 0.12752 0.15823 0.14243 1.17437 0.81405 0.76628 0.35679 0.78585 0.88407 0.91307 -0.07675 0.05269 -0.05513 0.50842 0.22072 0.50921 0.21968 0.50838 0.26237 0.50837 0.25718 0.50575 0.24549 0.50750 0.26524 0.50650 0.24103 0.51192 0.26616 0.50830 0.27103 0.50454 0.24971 0.50872 0.24922 0.50772 0.26076 0.50546 0.24840 0.51133 0.26834 0.50790 0.21957 0.51041 0.23052 0.50639 0.20736 0.50663 0.20606 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 S P O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.232317 0.508860 -0.515589 -0.216839 -0.219825 0.020446 -0.309685 -0.324492 -0.661697 -0.659055 -0.647377 -0.660428 0.398134 -0.276072 -0.355365 -0.363576 -0.337535 0.384721 0.270863 0.271103 0.229251 0.234445 0.248759 0.227261 0.252464 0.221921 0.220664 0.245748 0.242067 0.231514 0.246138 0.220334 0.272525 0.259076 0.286247 0.287311 0.00000 3.48310855e+00 7.11343291e-01 1.40752608e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8532 1.8081 3.5776 9.7184 -141.6821 -117.3101 -129.6064 -8.2949 4.0657 2.5979 -12.1492 12.2228 -0.0736 -8.2949 4.0657 2.5979 142.3549 11.6082 80.6222 -5.9332 62.6415 49.2932 -61.5796 -2.6825 26.3268 6.3142 -7799.4977 -1673.3284 -1083.7445 -992.1958 134.5313 -682.3657 7.8541 136.5628 25.6934 -1418.6583 -1359.9078 -464.0271 -41.5492 21.1038 -257.1207 0 -1486.6277102 5.785E-9 1.57E-5 -9.0326441,9.0873422,-0.0546981,-6.1670728,3.0227415,1.9315029 C01 [X(C12H18N1O3P1S1)] 3.4831086 0.7113433 1.4075261 @ 0.000011143 0.000015757 -0.000035369 0.000006027 0.000004110 0.000050686 0.000046394 0.000000885 -0.000001382 0.000011721 0.000018044 0.000015043 0.000019665 -0.000013441 -0.000022285 -0.000063741 -0.000031008 -0.000007649 -0.000007347 -0.000010180 -0.000001937 -0.000038606 -0.000012456 -0.000010757 -0.000004376 -0.000002629 -0.000000663 -0.000005224 -0.000008103 0.000004953 -0.000001144 0.000005523 0.000011212 0.000027065 0.000020111 -0.000003626 -0.000030721 -0.000023721 -0.000000421 0.000028231 0.000020555 0.000006049 -0.000035755 -0.000014006 -0.000002027 -0.000036292 0.000001171 0.000006221 0.000012602 0.000007944 0.000006452 0.000045792 -0.000011968 -0.000024997 -0.000004233 0.000010829 -0.000003972 0.000000483 0.000002308 0.000002934 0.000010055 0.000007621 -0.000005750 0.000000124 0.000006562 -0.000004135 0.000002636 0.000002700 -0.000001611 0.000001597 -0.000000935 -0.000003998 0.000000954 0.000002482 -0.000000208 -0.000002123 0.000010224 0.000003291 0.000005905 0.000003261 0.000006424 -0.000006965 -0.000002171 0.000002889 -0.000004743 -0.000004209 0.000005274 -0.000006746 0.000001225 0.000009153 0.000002052 0.000007295 -0.000001827 -0.000000310 0.000003700 0.000006061 0.000002773 -0.000006447 -0.000002315 0.000003804 -0.000003957 0.000004959 0.000008036 -0.000000901 -0.000005521 0.000001267 -0.000006175 -0.000001152 269.1720609999998 AuxInfo=1/0/N:9,10,11,12,16,17,14,15,7,8,18,13,6,4,5,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1,17.4,18.1/rA:36S1P4OO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4s5;s2;s2;s7;s7;s8;s8;s3;s13;s13;s14;s15;s6s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000211129 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18NO3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.1720609999998 0 1 AuxInfo=1/0/N:9,10,11,12,16,17,14,15,7,8,18,13,6,4,5,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1,17.4,18.1/rA:36S1P4OO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4s5;s2;s2;s7;s7;s8;s8;s3;s13;s13;s14;s15;s6s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30507.inp" -scrdir="/scratch/" chk=000211129-Freq.chk nprocshared=4 mem=3GB #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 000211129 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000640 0.000105 0.082663 0.028379 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.602566e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.1955720532 232 528 232 76 76 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 36 36 36 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 0 269.1720609999998 AuxInfo=1/0/N:9,10,11,12,16,17,14,15,7,8,18,13,6,4,5,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1,17.4,18.1/rA:36S1P4OO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4s5;s2;s2;s7;s7;s8;s8;s3;s13;s13;s14;s15;s6s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.080088 0.000000 3.347211 1.817027 0.000000 7.277403 7.537879 6.397156 0.000000 8.040985 7.851313 6.356547 2.282571 0.000000 7.033141 7.009245 5.664112 1.293767 1.294356 0.000000 3.362416 1.907137 2.857960 8.345324 8.789748 7.902456 0.000000 3.350056 1.900510 2.770123 8.865218 8.801781 8.157557 3.126764 0.000000 3.663325 2.831557 3.377410 7.622586 8.368468 7.367485 1.542787 4.471510 0.000000 4.716714 2.858259 3.149619 8.942031 9.065823 8.339021 1.543441 3.414923 2.570029 0.000000 3.623400 2.816016 3.248218 8.615584 8.398041 7.856028 4.467225 1.541861 5.627759 4.833267 0.000000 3.823344 2.820456 4.158140 10.192214 10.278039 9.570338 3.505363 1.544512 4.947638 3.871007 2.567481 0.000000 3.749094 2.893064 1.394572 5.015626 5.014911 4.273718 3.917126 4.011721 3.960390 4.321794 4.131694 5.418878 0.000000 3.542660 3.385462 2.487254 4.184192 4.810805 3.780368 4.238107 4.898349 3.817274 4.982603 5.041645 6.134873 1.420917 0.000000 5.019906 4.088490 2.378774 4.803471 4.176265 3.772807 5.126682 4.777093 5.249367 5.229701 4.627739 6.292104 1.421348 2.468420 0.000000 4.704703 4.775388 3.745690 2.778517 3.652356 2.492145 5.604692 6.205404 5.023689 6.285800 6.164807 7.485101 2.440701 1.406099 2.833659 0.000000 5.902853 5.299498 3.677066 3.653146 2.773907 2.491672 6.302252 6.113080 6.180383 6.480372 5.837032 7.616784 2.446763 2.846747 1.403026 2.468814 0.000000 5.754118 5.561689 4.189616 2.377309 2.376472 1.474996 6.486171 6.708074 6.069835 6.918632 6.493582 8.122752 2.798726 2.434941 2.426768 1.412954 1.415069 0.000000 3.461560 2.411287 3.783537 9.239478 9.780130 8.855935 1.108256 3.309673 2.173349 2.190525 4.708231 3.177879 4.876196 5.117399 6.115621 6.490247 7.302283 7.446080 0.000000 4.238602 2.424400 2.710634 9.023895 8.757404 8.214129 3.218098 1.106310 4.600274 2.987429 2.182165 2.197097 4.033847 5.123698 4.602712 6.404051 5.996818 6.757890 3.578756 0.000000 4.630088 3.813590 4.375490 8.423586 9.218800 8.221043 2.174196 5.291106 1.105187 2.835831 6.563203 5.573806 4.978347 4.818811 6.205270 5.939932 7.107750 6.978653 2.497143 5.335205 0.000000 4.069532 3.108707 3.017701 6.791650 7.451595 6.489995 2.197106 4.772882 1.104981 2.806551 5.791607 5.533450 3.330017 3.178700 4.510973 4.275499 5.338241 5.224449 3.101226 4.761349 1.786173 0.000000 3.093680 2.960226 3.748210 7.378061 8.370104 7.270901 2.201839 4.747476 1.104490 3.532493 5.742482 5.150189 4.140060 3.681946 5.524233 4.824872 6.342970 6.034646 2.529332 5.106826 1.789956 1.797241 0.000000 5.528215 3.836620 4.151347 9.565254 9.774228 9.026890 2.172345 4.452925 2.768784 1.105640 5.909774 4.700499 5.209591 5.733820 6.114502 6.979963 7.291579 7.656089 2.563479 4.024365 2.583712 3.068152 3.800697 0.000000 4.992046 3.054628 2.669105 8.249755 8.204775 7.563134 2.194258 3.668676 2.866482 1.103625 4.885615 4.484610 3.697396 4.497211 4.419161 5.700393 5.635449 6.169266 3.108860 3.077173 3.266926 2.659653 3.859257 1.787982 0.000000 5.029269 3.094811 3.524289 9.686956 9.656295 9.002445 2.217520 2.988672 3.540425 1.104764 4.451992 3.253522 4.842721 5.677366 5.630814 7.008727 6.968613 7.552899 2.521910 2.407351 3.818999 3.854029 4.394089 1.782801 1.792130 0.000000 4.648724 3.805250 4.185986 9.555449 9.172130 8.732365 5.288751 2.173803 6.563534 5.460715 1.105484 2.795549 5.097838 6.094259 5.420111 7.180869 6.623935 7.400064 5.441701 2.547736 7.439153 6.752956 6.741073 6.505538 5.539594 4.886119 0.000000 3.115094 3.008349 3.744957 8.566848 8.564068 7.932212 4.774961 2.192187 5.804836 5.437989 1.104811 2.838400 4.448775 5.090470 5.083561 6.164434 6.165782 6.624996 4.889233 3.102557 6.770158 6.056029 5.708746 6.484609 5.583605 5.158232 1.793330 0.000000 3.885908 3.011843 2.807190 7.786706 7.400222 6.944010 4.726316 2.202495 5.717641 5.004956 1.103683 3.531709 3.441499 4.473162 3.694858 5.465594 4.856339 5.614614 5.193101 2.507824 6.713581 5.670286 5.867991 6.110089 4.813019 4.760952 1.790284 1.790464 0.000000 4.796291 3.807666 4.927024 10.992800 10.915610 10.297387 4.513856 2.174548 5.996781 4.645351 2.783456 1.105228 6.185969 7.022450 6.894911 8.337720 8.233080 8.860459 4.196414 2.568566 6.591566 6.539121 6.246421 5.447164 5.202789 3.843989 2.554949 3.152593 3.793783 0.000000 3.347641 3.006024 4.580173 10.201451 10.474830 9.687605 3.842527 2.194609 5.110858 4.561398 2.844830 1.105108 5.700907 6.206493 6.683587 7.524813 7.926189 8.278763 3.362324 3.113528 5.765484 5.790267 5.077573 5.351576 5.215816 4.119903 3.180255 2.669510 3.861961 1.787924 0.000000 4.231059 3.048778 4.427035 10.576811 10.734557 9.987769 3.070261 2.219118 4.548818 3.297067 3.540437 1.105469 5.755516 6.422594 6.705774 7.816626 8.051613 8.522245 2.552291 2.536437 4.984995 5.241462 4.872467 3.943476 4.110547 2.635995 3.801677 3.869274 4.394989 1.784403 1.793561 0.000000 2.863180 3.052330 2.763868 4.843866 5.780381 4.661987 3.729445 4.799758 3.138640 4.749235 5.121311 5.828181 2.186475 1.092481 3.458238 2.172276 3.939072 3.428872 4.477777 5.169797 4.138034 2.722831 2.765677 5.426223 4.486930 5.499935 6.217039 5.037534 4.773486 6.807689 5.772801 6.032058 0.000000 5.510128 4.285868 2.559908 5.784919 4.855244 4.669140 5.314854 4.554328 5.694428 5.159623 4.363925 6.092037 2.169712 3.447725 1.093672 3.926906 2.181207 3.430878 6.280541 4.187622 6.609322 5.019967 6.105222 6.078243 4.309125 5.377833 4.982891 5.015793 3.391200 6.550416 6.625281 6.524411 4.346366 0.000000 5.051203 5.451155 4.659774 2.433323 3.974987 2.689861 6.167531 7.009469 5.382596 6.988896 6.993100 8.187947 3.442389 2.183016 3.926278 1.093026 3.448437 2.168471 6.975784 7.295263 6.222915 4.694987 5.011721 7.601507 6.485887 7.778327 8.039284 6.870117 6.368483 9.092715 8.119413 8.488338 2.523423 5.019698 0.000000 6.915296 6.242864 4.561784 3.975741 2.429382 2.690742 7.252466 6.864777 7.190393 7.292439 6.480300 8.397566 3.449240 3.939293 2.184833 3.449036 1.092936 2.171850 8.264406 6.658938 8.089929 6.321313 7.406890 8.096850 6.383639 7.713125 7.150540 6.872245 5.432952 8.922968 8.763572 8.864407 5.031628 2.544695 4.333732 0.000000 C12H18NO3PS 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 0 269.1720609999998 AuxInfo=1/0/N:9,10,11,12,16,17,14,15,7,8,18,13,6,4,5,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1,17.4,18.1/rA:36S1P4OO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4s5;s2;s2;s7;s7;s8;s8;s3;s13;s13;s14;s15;s6s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6492575 0.1611197 0.1563274 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= 11628 NPrTT= 57046 LenC2= 10102 LenP2D= 31073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.54D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 222 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1486.04035753423 -1486.25522870087 -0.214871166637 -1486.55525109296 -0.300022392092 -1486.57751525960 -0.022264166642 -1486.61691344647 -0.039398186870 -1486.61066772285 0.006245723618 -1486.62513906436 -0.014471341508 -1486.62757998299 -0.002440918631 -1486.62761302180 -0.000033038804 -1486.62762955081 -0.000016529019 -1486.62757814201 0.000051408802 -1486.62757884946 -0.000000707445 -1486.62757823168 0.000000617777 -1486.62757866902 -0.000000437341 -1486.62757947364 -0.000000804619 -1486.62757951402 -0.000000040376 -1486.62757951485 -0.000000000836 -1486.62757951486 -0.000000000008 -1486.62757951489 -0.000000000030 -1486.62757951491 -0.000000000024 -1486.62757951 20 1.480826423404e+03 -6.713705635043e+03 2.139056060070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605134. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 6.98D+02 1.87D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 3.72D+02 5.74D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.18D+00 1.03D-01. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 7.65D-04 4.32D-03. 73 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.35D-07 4.44D-05. 11 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.31D-11 4.52D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.82D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.890 0.107 164.138 -5.961 21.147 168.268 492.336 6.527 313.883 -23.605 109.080 410.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2606.100S 2017-11-20T04:55:33.000+01:00 -88.05915 -76.46217 -18.81515 -18.78974 -18.78968 -14.20140 -9.99877 -9.96852 -9.95486 -9.95173 -9.93755 -9.93694 -9.93184 -9.93001 -9.91732 -9.91716 -9.91210 -9.90681 -7.65969 -6.43556 -5.68579 -5.67356 -5.67123 -4.65424 -4.65080 -4.64901 -1.09824 -0.97395 -0.94254 -0.81266 -0.77335 -0.74303 -0.73211 -0.70805 -0.67775 -0.64712 -0.64354 -0.63381 -0.58966 -0.58368 -0.55779 -0.54270 -0.51908 -0.48691 -0.46329 -0.45892 -0.45586 -0.44956 -0.43472 -0.42307 -0.42065 -0.41616 -0.40685 -0.40341 -0.38887 -0.38494 -0.37697 -0.37508 -0.36543 -0.36287 -0.34641 -0.33609 -0.33430 -0.33315 -0.32823 -0.32345 -0.31478 -0.30625 -0.29033 -0.26121 -0.25284 -0.24789 -0.22959 -0.22821 -0.21757 -0.20620 -0.12852 -0.07319 -0.06284 -0.03639 -0.03341 0.01785 0.02213 0.05525 0.06480 0.07366 0.07930 0.08523 0.08905 0.09652 0.10390 0.11114 0.11734 0.11856 0.12492 0.13329 0.13686 0.13959 0.14516 0.15061 0.15254 0.16004 0.16747 0.16982 0.17545 0.17909 0.18833 0.18990 0.19711 0.19875 0.21278 0.21897 0.23520 0.24215 0.24546 0.25850 0.27299 0.27749 0.27969 0.29181 0.29592 0.30871 0.31558 0.31626 0.32458 0.32472 0.33060 0.33300 0.33586 0.33813 0.34556 0.34952 0.36296 0.37500 0.38230 0.38582 0.40010 0.40925 0.41247 0.41469 0.42397 0.43554 0.44217 0.44635 0.45417 0.47529 0.50152 0.50707 0.53395 0.54050 0.54887 0.56655 0.58060 0.58419 0.60117 0.60881 0.61569 0.63665 0.64488 0.66296 0.68244 0.69390 0.69720 0.70196 0.71201 0.73996 0.76079 0.81023 0.82365 0.83054 0.86738 0.88055 0.89713 0.89759 0.90897 0.93945 0.95117 0.95427 0.96234 0.98459 0.99153 1.01036 1.02665 1.03834 1.04910 1.06634 1.08114 1.08782 1.10250 1.11994 1.13132 1.14221 1.16050 1.17742 1.18821 1.20096 1.23229 1.25392 1.26920 1.31507 1.35618 1.37170 1.45632 1.54565 1.72908 1.75147 4.72548 4.80203 4.83527 5.15075 5.17462 5.22780 6.40131 7.31039 22.23173 22.48860 22.49228 22.50966 22.55036 22.59606 22.60675 22.61419 22.62061 22.63321 22.68703 22.75099 31.35302 41.45542 41.53247 41.56431 166.79963 191.50534 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 S P O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.232509 0.509586 -0.515518 -0.216837 -0.219818 0.020462 -0.309560 -0.324384 -0.661793 -0.659224 -0.647546 -0.660511 0.397313 -0.275834 -0.355252 -0.363452 -0.337619 0.384762 0.270823 0.271092 0.229263 0.234450 0.248759 0.227280 0.252477 0.221949 0.220654 0.245759 0.242120 0.231507 0.246151 0.220341 0.272511 0.259066 0.286226 0.287307 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 S P O O O N C C C C C C C C C C C C -0.232509 0.509586 -0.515518 -0.216837 -0.219818 0.020462 -0.038737 -0.053292 0.050680 0.042482 0.060987 0.037487 0.397313 -0.003323 -0.096186 -0.077226 -0.050312 0.384762 0.00000 3.51652575e+00 1.76141330e-03 -1.50061614e+00 2.82890439e+02 1.07267624e-01 1.64137745e+02 -5.96109380e+00 2.11470602e+01 1.68268374e+02 -11.1906 -8.6462 -3.6242 0.0003 0.0007 0.0012 10.2138 26.0071 44.5039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0212 25.7424 44.3220 57.9376 63.1514 75.6922 101.4777 109.2338 127.5480 139.5040 165.6912 193.2248 212.3553 213.8605 218.9883 240.2538 252.9133 261.3078 277.6983 300.8130 311.1098 350.9339 370.0295 407.1778 414.6314 416.6036 456.8131 471.3413 500.0834 518.7040 551.0739 620.6715 623.3790 650.6486 660.6028 665.0421 732.2867 773.0949 823.0607 835.3696 854.5658 879.6197 881.5529 926.5353 929.9565 961.4049 963.3662 976.1474 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