Gaussian 09 GINC-KIMIK2068 CBGUSER 000283646 EM64L-G09RevD.01 27-Mar-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 264.25699999999983 0 1 AuxInfo=1/0/N:13,20,19,16,17,18,14,15,11,12,9,10,3,8,5,7,6,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.3/rA:38S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s1s4;s6;s6;s7;s7;s5;s9;s10;s14s15;s11;s12;s17s18;s1;s3;s3;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31711.inp" -scrdir="/scratch/" chk=000283646.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 000283646 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 3 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 2 8 20 4 5 21 22 6 8 7 13 9 10 11 12 23 14 24 15 25 17 26 18 27 28 29 16 30 16 31 32 19 33 19 34 35 36 37 38 1.4886 1.7816 1.8164 1.5121 1.5084 1.1126 1.1123 1.485 1.3319 1.4853 1.3338 1.4037 1.4024 1.4028 1.4032 1.091 1.3967 1.0923 1.398 1.0893 1.3976 1.0884 1.3972 1.0899 1.0794 1.0813 1.3992 1.0892 1.3983 1.0892 1.0886 1.3986 1.0889 1.3988 1.089 1.0883 1.0935 1.0929 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|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 2 2 8 4 4 4 5 5 21 3 3 6 3 3 7 4 4 9 5 5 11 1 1 4 6 6 14 6 6 15 7 7 17 7 7 18 5 5 28 9 9 16 10 10 16 14 14 15 11 11 19 12 12 19 17 17 18 1 1 1 36 36 37 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 8 20 20 5 21 22 21 22 22 6 8 8 7 13 13 9 10 10 11 12 12 4 23 23 14 24 24 15 25 25 17 26 26 18 27 27 28 29 29 16 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 36 37 38 37 38 38 106.0459 106.7096 98.4576 111.9872 110.8677 108.8275 109.0685 110.8338 105.0381 114.5755 121.9191 123.5048 115.1579 122.9349 121.9066 119.6986 120.3306 119.9616 120.2413 119.8284 119.9285 122.7737 114.6816 122.4549 119.8733 119.8382 120.2882 119.8516 120.0791 120.0693 119.8693 120.0025 120.1269 119.9022 119.7393 120.3584 123.9192 123.1146 112.9662 120.1751 119.8397 119.9849 120.1868 119.8053 120.0079 119.9496 120.0192 120.0312 120.1974 119.8363 119.9661 120.168 119.8573 119.9742 119.9342 120.0385 120.0267 110.1037 113.271 109.5543 108.2469 108.5441 106.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 20 20 2 2 2 8 8 8 5 5 21 21 22 22 4 4 21 21 22 22 3 3 8 8 3 3 6 6 3 3 13 13 3 3 7 7 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 9 9 30 30 10 10 31 31 11 11 33 33 12 12 34 34 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 8 20 20 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 4 23 4 23 36 37 38 36 37 38 6 8 6 8 6 8 7 13 7 13 7 13 9 10 9 10 1 23 1 23 11 12 11 12 28 29 28 29 14 24 14 24 15 25 15 25 17 26 17 26 18 27 18 27 16 30 16 30 16 31 16 31 19 33 19 33 19 34 19 34 15 32 15 32 14 32 14 32 18 35 18 35 17 35 17 35 174.7951 -1.8331 -75.0089 108.3629 -176.8011 61.8418 -57.4998 73.5409 -47.8162 -167.1577 123.0409 -57.2287 0.9692 -179.3004 -114.0773 65.6531 -63.3046 116.9616 59.7901 -119.9438 174.9578 -4.7761 -74.5827 104.3133 105.6917 -75.4122 -176.0423 0.3265 3.6636 -179.9675 -76.2563 103.2563 103.4805 -77.0068 -0.6732 179.3949 179.6106 -0.3214 179.4374 -0.3672 0.5372 -179.2674 -179.2712 0.6835 -0.378 179.5766 179.4274 -0.9929 -0.0847 179.4949 -179.3231 0.7334 0.1911 -179.7524 -0.3339 179.8556 179.4698 -0.3407 0.0152 -179.9787 -179.9395 0.0667 -0.1162 179.7004 -179.6953 0.1213 -0.097 -179.8408 179.8461 0.1024 -0.0287 -179.9153 179.7815 -0.1051 0.1888 -179.9246 -179.8174 0.0692 0.2106 179.9219 -179.6058 0.1055 -0.1036 -179.8149 179.6399 -0.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11777 LenP2D= 37783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.18D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00244 0.00399 0.00575 0.00803 0.00988 0.01576 0.01642 0.01802 0.01859 0.02036 0.02056 0.02064 0.02088 0.02091 0.02105 0.02105 0.02108 0.02110 0.02112 0.02114 0.02114 0.02118 0.02121 0.02141 0.02187 0.02425 0.02851 0.03123 0.03330 0.04851 0.06162 0.07489 0.07857 0.08201 0.10262 0.13085 0.13415 0.13800 0.15280 0.15962 0.15966 0.15995 0.15999 0.15999 0.16000 0.16000 0.16003 0.16005 0.16020 0.16044 0.16062 0.16176 0.16222 0.20451 0.21060 0.21988 0.22002 0.22005 0.22021 0.22903 0.23288 0.23671 0.24097 0.24480 0.25104 0.25371 0.25903 0.26857 0.28683 0.29504 0.31804 0.32231 0.32361 0.32613 0.34266 0.34412 0.34512 0.34565 0.34643 0.34739 0.34832 0.34908 0.34918 0.34934 0.34953 0.34967 0.34992 0.35031 0.35316 0.35949 0.36271 0.36964 0.41616 0.41641 0.41772 0.42369 0.45381 0.45505 0.45632 0.45801 0.45824 0.46008 0.46081 0.48003 0.54520 0.58558 0.61783 RFO step: Lambda=-1.76770424D-08. 1 2 0.00118511 0.00000046 0.00000025 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.17027 3.58028 3.66162 2.91121 2.88229 2.09236 2.09296 2.83224 2.56357 2.82884 2.57666 2.68699 2.68740 2.68809 2.68992 2.07302 2.66780 2.07213 2.66825 2.06974 2.66787 2.07115 2.66559 2.07069 2.07073 2.07005 2.67271 2.07042 2.67234 2.07026 2.07016 2.67149 2.07093 2.67339 2.07065 2.07027 2.07955 2.07750 2.07862 1.77939 1.81871 1.66835 2.01350 1.88743 1.87956 1.92846 1.91077 1.83512 2.03447 2.09407 2.15389 2.06289 2.09646 2.12382 2.10641 2.10834 2.06832 2.12018 2.10568 2.05733 2.20724 1.89794 2.17800 2.10809 2.09057 2.08413 2.10637 2.08362 2.09291 2.11384 2.09347 2.07543 2.11406 2.08114 2.08758 2.11801 2.13001 2.03497 2.09787 2.09019 2.09512 2.09942 2.08821 2.09555 2.08622 2.09830 2.09866 2.09938 2.08960 2.09420 2.09933 2.08898 2.09478 2.08233 2.10049 2.10035 1.89527 1.85584 1.84129 1.95779 1.95816 1.94790 2.95678 -0.18114 -1.47938 1.66588 3.01467 0.90463 -1.16619 1.20213 -0.90792 -2.97874 2.75663 -0.42499 0.58777 -2.59385 -1.38701 1.71455 -1.17619 1.96170 0.97106 -2.17424 2.98418 -0.16112 -0.95144 2.17330 2.23169 -0.92675 3.13909 -0.00673 -0.04539 3.09197 -0.59593 2.54636 2.54943 -0.59146 -0.02815 3.09161 3.10960 -0.05382 3.13878 -0.03354 0.01366 3.12453 -3.13091 -0.01508 -0.00580 3.11003 -3.12484 -0.01568 0.01606 3.12523 3.12551 -0.04717 -0.01540 3.09511 -0.01216 3.12794 -3.12314 0.01695 -0.00357 3.13312 -3.11927 0.01743 -0.00793 3.12872 -3.11742 0.01923 0.00659 3.13297 -3.10381 0.02258 0.00255 -3.13495 -3.13754 0.00814 0.00525 -3.14043 -3.13142 0.00608 -0.00137 -3.13662 -3.13801 0.00994 0.00203 3.13727 -3.12430 0.01094 -0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 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-0.00002 -0.00002 -0.00002 -0.00032 -0.00034 -0.00035 -0.00038 0.00043 0.00043 0.00046 0.00043 0.00043 0.00046 0.00012 0.00018 0.00018 0.00023 0.00025 0.00030 0.00068 0.00094 0.00071 0.00097 0.00048 0.00074 0.00042 0.00020 0.00037 0.00014 -0.00018 -0.00015 -0.00013 -0.00010 0.00065 0.00052 0.00039 0.00026 -0.00038 -0.00024 -0.00011 0.00002 -0.00018 -0.00010 0.00004 0.00012 0.00014 0.00018 -0.00007 -0.00004 -0.00004 0.00000 0.00009 0.00012 0.00000 0.00004 -0.00012 -0.00008 0.00002 0.00001 -0.00006 -0.00007 0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 0.00008 0.00007 0.00004 0.00003 -0.00005 -0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 3.17025 3.58004 3.66153 2.91108 2.88231 2.09241 2.09298 2.83222 2.56360 2.82884 2.57665 2.68697 2.68743 2.68808 2.68993 2.07303 2.66781 2.07215 2.66825 2.06975 2.66786 2.07116 2.66561 2.07069 2.07076 2.07006 2.67272 2.07043 2.67235 2.07026 2.07017 2.67151 2.07093 2.67339 2.07065 2.07027 2.07956 2.07751 2.07863 1.77940 1.81868 1.66832 2.01368 1.88744 1.87965 1.92832 1.91072 1.83502 2.03447 2.09408 2.15389 2.06288 2.09648 2.12382 2.10649 2.10827 2.06831 2.12019 2.10567 2.05733 2.20728 1.89798 2.17792 2.10810 2.09058 2.08411 2.10638 2.08361 2.09291 2.11384 2.09345 2.07545 2.11406 2.08113 2.08758 2.11808 2.13005 2.03487 2.09788 2.09019 2.09512 2.09941 2.08820 2.09556 2.08621 2.09830 2.09867 2.09938 2.08960 2.09419 2.09932 2.08898 2.09478 2.08233 2.10049 2.10035 1.89535 1.85581 1.84131 1.95777 1.95814 1.94788 2.95646 -0.18149 -1.47973 1.66550 3.01511 0.90506 -1.16572 1.20256 -0.90749 -2.97827 2.75675 -0.42482 0.58795 -2.59362 -1.38676 1.71485 -1.17550 1.96264 0.97178 -2.17327 2.98466 -0.16038 -0.95102 2.17350 2.23206 -0.92661 3.13891 -0.00688 -0.04552 3.09188 -0.59529 2.54688 2.54981 -0.59120 -0.02852 3.09137 3.10949 -0.05380 3.13860 -0.03364 0.01370 3.12464 -3.13076 -0.01490 -0.00588 3.10999 -3.12488 -0.01568 0.01615 3.12535 3.12551 -0.04712 -0.01552 3.09503 -0.01214 3.12794 -3.12320 0.01689 -0.00353 3.13315 -3.11926 0.01742 -0.00794 3.12872 -3.11747 0.01920 0.00667 3.13304 -3.10376 0.02260 0.00250 -3.13495 -3.13758 0.00815 0.00528 -3.14046 -3.13139 0.00607 -0.00140 -3.13661 -3.13805 0.00993 0.00202 3.13723 -3.12429 0.01092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.004207 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.245808e-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 R38 R39 1 1 1 3 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 2 8 20 4 5 21 22 6 8 7 13 9 10 11 12 23 14 24 15 25 17 26 18 27 28 29 16 30 16 31 32 19 33 19 34 35 36 37 38 1.6776 1.8946 1.9376 1.5405 1.5252 1.1072 1.1075 1.4988 1.3566 1.497 1.3635 1.4219 1.4221 1.4225 1.4234 1.097 1.4117 1.0965 1.412 1.0953 1.4118 1.096 1.4106 1.0958 1.0958 1.0954 1.4143 1.0956 1.4141 1.0955 1.0955 1.4137 1.0959 1.4147 1.0957 1.0955 1.1005 1.0994 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 4 4 4 5 5 21 3 3 6 3 3 7 4 4 9 5 5 11 1 1 4 6 6 14 6 6 15 7 7 17 7 7 18 5 5 28 9 9 16 10 10 16 14 14 15 11 11 19 12 12 19 17 17 18 1 1 1 36 36 37 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 8 20 20 5 21 22 21 22 22 6 8 8 7 13 13 9 10 10 11 12 12 4 23 23 14 24 24 15 25 25 17 26 26 18 27 27 28 29 29 16 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 36 37 38 37 38 38 101.9513 104.2042 95.5897 115.3649 108.1417 107.6911 110.4927 109.4792 105.1449 116.5667 119.9816 123.409 118.1949 120.1185 121.6862 120.6881 120.7993 118.5058 121.4771 120.6465 117.8763 126.4656 108.7441 124.79 120.7846 119.7806 119.4117 120.6859 119.3826 119.915 121.1141 119.9469 118.9134 121.1265 119.2405 119.6093 121.3529 122.0408 116.5952 120.1993 119.7593 120.0413 120.288 119.6454 120.066 119.5316 120.2239 120.2441 120.2854 119.7251 119.9889 120.2827 119.6897 120.0219 119.3086 120.3491 120.3413 108.5911 106.332 105.4981 112.1731 112.1942 111.6064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 20 20 2 2 2 8 8 8 5 5 21 21 22 22 4 4 21 21 22 22 3 3 8 8 3 3 6 6 3 3 13 13 3 3 7 7 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 9 9 30 30 10 10 31 31 11 11 33 33 12 12 34 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 8 8 20 20 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 4 23 4 23 36 37 38 36 37 38 6 8 6 8 6 8 7 13 7 13 7 13 9 10 9 10 1 23 1 23 11 12 11 12 28 29 28 29 14 24 14 24 15 25 15 25 17 26 17 26 18 27 18 27 16 30 16 30 16 31 16 31 19 33 19 33 19 34 19 34 15 32 15 32 14 32 14 32 18 35 18 35 17 35 17 169.4112 -10.3788 -84.762 95.448 172.728 51.8314 -66.8176 68.8767 -52.02 -170.6689 157.9433 -24.3503 33.6768 -148.6168 -79.4699 98.2365 -67.3905 112.3971 55.6377 -124.5747 170.9809 -9.2315 -54.5134 124.5211 127.8665 -53.099 179.8567 -0.3854 -2.6009 177.157 -34.1445 145.8959 146.0715 -33.8881 -1.6128 177.1364 178.1672 -3.0837 179.8386 -1.9215 0.7824 179.0222 -179.3877 -0.8638 -0.3325 178.1913 -179.0403 -0.8984 0.9204 179.0623 179.0786 -2.7024 -0.8825 177.3366 -0.6968 179.2177 -178.943 0.9714 -0.2047 179.5147 -178.7207 0.9987 -0.4541 179.2625 -178.6148 1.1018 0.3775 179.506 -177.8351 1.2935 0.1462 -179.6192 -179.768 0.4666 0.3011 -179.9337 -179.4172 0.3481 -0.0787 -179.7149 -179.7945 0.5693 0.1164 179.7526 -179.0092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.25699999999983 AuxInfo=1/0/N:13,20,19,16,17,18,14,15,11,12,9,10,3,8,5,7,6,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.3/rA:38S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s1s4;s6;s6;s7;s7;s5;s9;s10;s14s15;s11;s12;s17s18;s1;s3;s3;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488606 0.000000 4.160698 5.092875 0.000000 2.741695 3.870822 1.512147 0.000000 4.752591 5.450590 1.508437 2.503990 0.000000 3.128059 4.544431 2.521854 1.485031 3.619478 0.000000 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74108 1.22729 0.97827 1.00493 1.13979 0.68678 1.80295 1.79830 1.79518 0.20911 0.20889 0.20974 0.77523 0.71700 0.68218 0.62498 0.17195 0.37636 1.13256 0.85916 0.95179 1.05787 1.27550 0.90213 1.21186 0.53498 0.27528 0.50674 1.17423 0.81401 0.72170 0.76180 0.86533 0.93861 0.89348 0.09017 0.30236 0.17323 1.17438 0.81382 0.75636 0.35448 0.83717 0.93058 0.82166 0.00733 -0.21582 -0.02285 1.17439 0.81387 0.75737 0.36250 0.86661 0.86380 0.85992 -0.11469 0.02749 -0.08913 1.17432 0.81381 0.75077 0.47279 0.90861 0.88334 0.83064 -0.10860 -0.01269 0.08046 1.17433 0.81382 0.75340 0.45381 0.80434 0.89799 0.91546 0.13420 -0.08121 -0.13409 1.17434 0.81380 0.73781 0.75916 0.82934 0.96664 0.85499 0.20750 0.24147 0.21775 1.17435 0.81389 0.75144 0.55731 0.93076 0.88334 0.81792 0.21629 0.05514 0.18579 1.17436 0.81397 0.75257 0.53911 0.89746 0.90062 0.82881 0.10481 0.14213 0.24264 1.17436 0.81398 0.75146 0.54361 0.80058 0.89219 0.93716 0.19296 0.11938 0.19728 1.17437 0.81394 0.75490 0.53717 0.80286 0.91374 0.90960 0.20607 0.22631 0.02830 1.17437 0.81411 0.74940 0.63449 0.91369 0.85998 0.87574 0.28592 0.19351 0.27096 1.17438 0.81408 0.75492 0.51587 0.90574 0.89352 0.82261 0.02497 0.12520 0.21486 1.17439 0.81412 0.75612 0.51150 0.92114 0.88435 0.81537 0.16780 0.02749 0.15109 1.17439 0.81413 0.75514 0.52760 0.90252 0.90195 0.81607 0.04557 0.15419 0.15347 1.17439 0.81411 0.75583 0.51194 0.79653 0.91077 0.91427 0.21834 0.17635 -0.04196 1.17439 0.81410 0.75570 0.51020 0.78973 0.89569 0.93663 0.17952 0.03119 0.14568 1.17439 0.81415 0.75495 0.52595 0.79705 0.89494 0.92969 0.21164 0.05703 0.08802 1.17418 0.81421 0.72493 0.80678 0.93451 0.94999 0.87090 0.22026 0.20786 0.18244 0.50798 0.25123 0.50687 0.24577 0.50493 0.18061 0.51505 0.21339 0.51771 0.22533 0.51884 0.23080 0.51752 0.23074 0.52072 0.24042 0.51854 0.23775 0.51880 0.24370 0.51861 0.24675 0.51890 0.24571 0.51893 0.24690 0.51881 0.24478 0.51899 0.24570 0.50576 0.21896 0.50686 0.22136 0.50626 0.21275 2.1838 -5.2005 0.4074 5.6551 -127.3243 -141.5083 -115.7439 13.9667 -5.3121 7.5508 0.8678 -13.3161 12.4483 13.9667 -5.3121 7.5508 21.8484 -214.0372 11.7685 81.9696 -94.2466 13.0901 20.4049 -19.8279 25.2684 -9.7808 -4032.3516 -2902.1046 -1298.1422 165.0602 -106.0994 378.3475 153.5400 -50.7067 -11.4144 -1149.2499 -851.8775 -630.7272 39.3058 -47.2612 5.9206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.25699999999983 AuxInfo=1/0/N:13,20,19,16,17,18,14,15,11,12,9,10,3,8,5,7,6,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.3/rA:38S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s1s4;s6;s6;s7;s7;s5;s9;s10;s14s15;s11;s12;s17s18;s1;s3;s3;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.677637 0.000000 4.329787 5.240473 0.000000 2.912894 4.086101 1.540548 0.000000 4.789574 5.300098 1.525245 2.590908 0.000000 3.319653 4.835054 2.585501 1.498755 3.914695 0.000000 5.028009 5.509572 2.593216 3.260765 1.496955 4.465207 0.000000 1.894603 2.778556 2.510441 1.356580 2.928636 2.515067 3.410677 0.000000 4.426346 5.994486 3.150508 2.538366 4.427049 1.421895 4.697917 3.647823 0.000000 3.351295 4.863133 3.714972 2.539950 5.058692 1.422110 5.749729 3.155516 2.444229 0.000000 5.512105 6.283144 3.056646 3.617699 2.547168 4.427571 1.422477 4.060927 4.221937 5.825521 0.000000 5.359373 5.446476 3.833443 4.277702 2.537598 5.577199 1.423443 4.002807 5.922343 6.769006 2.437846 0.000000 5.504590 5.695105 2.504529 3.579565 1.363511 4.951598 2.498859 3.695565 5.621988 5.911173 3.727098 3.020451 0.000000 5.307383 6.958629 4.487652 3.837022 5.819177 2.463646 6.081957 4.868722 1.411737 2.823429 5.487566 7.300506 6.984406 0.000000 4.455279 6.015996 4.897777 3.837540 6.311404 2.462833 6.926612 4.513221 2.821511 1.411975 6.799061 8.003588 7.216928 2.443733 0.000000 5.325311 6.973658 5.218359 4.349670 6.637816 2.850945 7.073298 5.225171 2.449907 2.451033 6.662760 8.239764 7.688364 1.414337 1.414141 0.000000 6.241790 6.925169 4.441016 4.803899 3.844847 5.504471 2.468200 5.066644 5.148512 6.882552 1.411774 2.818060 4.915767 6.281974 7.768238 7.514466 0.000000 6.105976 6.173923 5.007185 5.318196 3.837645 6.465432 2.468145 5.018924 6.615652 7.697375 2.818213 1.410569 4.402664 7.916011 8.841875 8.943208 2.440880 0.000000 6.518989 6.882130 5.261135 5.546882 4.356655 6.441853 2.859785 5.487098 6.290087 7.755223 2.450438 2.450229 5.196059 7.472019 8.743276 8.623967 1.413694 1.414696 0.000000 1.937646 2.857311 4.874741 3.588144 5.139858 3.865034 4.812509 2.838863 4.433885 4.311692 4.924896 5.013006 6.120339 5.271856 5.175723 5.605570 5.249903 5.331803 5.450144 0.000000 5.029100 6.115733 1.107229 2.159044 2.175956 2.662267 2.852512 3.341994 2.694469 3.928283 2.802388 4.248992 3.255740 3.961293 4.881730 4.902108 4.158883 5.244173 5.216047 5.298226 0.000000 4.812702 5.643641 1.107549 2.153358 2.163254 2.980385 3.510215 3.062279 3.688859 3.796699 4.080583 4.664879 2.588483 4.873983 4.951779 5.410095 5.484469 5.931601 6.281431 5.681675 1.758804 0.000000 2.475612 2.673999 2.786278 2.177593 2.634739 3.537187 3.099817 1.096996 4.605427 4.196690 4.076590 3.382736 3.113891 5.890825 5.578392 6.303679 5.039269 4.494578 5.222045 3.333425 3.754595 3.288041 0.000000 4.876002 6.335007 2.976537 2.752409 4.018260 2.184706 4.045619 3.860216 1.096524 3.441373 3.333731 5.307346 5.302122 2.171579 3.917879 3.438869 4.200052 5.891327 5.432304 4.594203 2.281870 3.715713 4.660527 0.000000 3.012344 4.299069 3.949399 2.747207 5.163070 2.179544 5.988676 2.995583 3.437355 1.095259 6.305463 6.876900 5.815414 3.918501 2.176183 3.441906 7.404444 7.896123 8.139292 4.415296 4.424187 3.873269 3.916146 4.348554 0.000000 5.684913 6.683024 2.767153 3.416719 2.770666 3.934735 2.186596 4.200623 3.490392 5.355763 1.096004 3.437833 4.020297 4.681516 6.197398 5.923988 2.165765 3.913912 3.435016 5.212927 2.143753 3.728750 4.444499 2.514562 5.967879 0.000000 5.358549 5.148101 4.126325 4.539975 2.742396 5.962092 2.179608 4.047786 6.523596 7.020006 3.432420 1.095763 2.766178 7.923928 8.338171 8.739842 3.913359 2.172040 3.439497 5.304051 4.760522 4.779511 3.187730 6.038361 6.957631 4.348177 0.000000 5.718848 5.903284 2.726304 3.773101 2.148185 5.042126 3.504174 3.955979 5.841774 5.805135 4.645597 4.088911 1.095783 7.128232 7.094936 7.681315 5.911720 5.483621 6.268946 6.631040 3.540122 2.344939 3.461117 5.685348 5.591868 4.767397 3.744453 0.000000 6.182766 6.152720 3.520517 4.531816 2.154973 5.945735 2.753318 4.472862 6.570140 6.933277 4.051855 2.798235 1.095421 7.954260 8.254914 8.709925 5.028672 4.084647 5.049663 6.663014 4.187351 3.679277 3.715803 6.159137 6.814097 4.548913 2.334904 1.864253 0.000000 6.243830 7.890826 5.183518 4.711579 6.428390 3.452592 6.538022 5.769821 2.174590 3.919026 5.732363 7.772295 7.642387 1.095620 3.438358 2.179964 6.372241 8.256954 7.638548 5.965393 4.479678 5.627244 6.750960 2.494094 5.014114 4.851432 8.499371 7.856264 8.567907 0.000000 4.924237 6.370418 5.803484 4.711925 7.205261 3.451282 7.892355 5.232378 3.916994 2.173506 7.844046 8.920059 8.014371 3.438462 1.095535 2.179983 8.819461 9.788847 9.750235 5.821707 5.874063 5.741590 6.262558 5.013399 2.500138 7.270564 9.178063 7.797994 9.057071 4.346802 0.000000 6.272720 7.915924 6.280797 5.445150 7.708757 3.946429 8.119055 6.299757 3.443110 3.444100 7.631656 9.292727 8.759270 2.181810 2.181849 1.095484 8.417142 9.948757 9.556783 6.487201 5.904498 6.436114 7.383875 4.342775 4.346974 6.852246 9.818435 8.730758 9.785248 2.514289 2.514788 0.000000 6.872798 7.705859 5.091002 5.402942 4.720071 5.851109 3.455993 5.804878 5.236672 7.226214 2.174476 3.913923 5.853050 6.190674 7.946177 7.500733 1.095887 3.436285 2.179042 5.729023 4.608274 6.126941 5.924337 4.218617 7.874194 2.485141 5.009222 6.802043 6.027220 6.094571 9.018070 8.309675 0.000000 6.637682 6.454840 5.950631 6.194134 4.709450 7.388674 3.455699 5.720369 7.618628 8.556019 3.913849 2.172888 5.076417 8.915934 9.731433 9.896843 3.436159 1.095739 2.180176 5.845764 6.275900 6.826727 5.074984 6.935895 8.673090 5.009618 2.494781 6.132345 4.588952 9.279423 10.640417 10.905678 4.345533 0.000000 7.308632 7.629046 6.327634 6.542957 5.452188 7.354195 3.955325 6.443082 7.113069 8.651274 3.444301 3.443878 6.267714 8.208297 9.574683 9.382054 2.182616 2.183435 1.095540 6.044377 6.232619 7.360959 6.193834 6.234975 9.067112 4.338377 4.344525 7.347459 6.057950 8.285670 10.580483 10.266058 2.515014 2.516362 0.000000 2.514969 3.793289 4.649018 3.379096 5.122366 3.322788 4.770760 3.056419 3.601776 3.885655 4.596883 5.221234 6.259681 4.336026 4.580763 4.781356 4.923483 5.510780 5.377204 1.100453 4.856040 5.503241 3.773992 3.750719 4.256402 4.695605 5.692525 6.774525 6.891572 4.946634 5.332481 5.632987 5.231824 6.172394 5.966246 0.000000 2.482157 2.950377 4.733903 3.699560 4.672768 4.320796 4.135122 2.851575 4.853396 4.998599 4.351931 4.105948 5.604527 5.868175 5.994164 6.379731 4.561887 4.326674 4.554847 1.099366 5.200175 5.621190 3.017116 4.793526 5.079260 4.850461 4.395094 6.247674 6.000300 6.504882 6.712915 7.313971 5.163976 4.773209 5.144794 1.825589 0.000000 2.470504 3.065599 5.953547 4.619180 6.208214 4.770262 5.848099 3.802758 5.317777 5.002083 5.946810 5.918891 7.136124 5.984400 5.713011 6.169154 6.138879 6.110915 6.223070 1.099959 6.382621 6.721793 4.236720 5.546691 5.035157 6.259083 6.153801 7.626706 7.635795 6.649475 6.220001 6.947455 6.561036 6.496601 6.691940 1.826307 1.819088 0.000000 0.3982495 0.2120182 0.1809024 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11535 LenP2D= 36487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.61D-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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1168.21499129233 -1168.00152136849 0.213469923844 -1168.37947859959 -0.377957231106 -1168.63888190747 -0.259403307879 -1168.69424387439 -0.055361966918 -1168.69791473123 -0.003670856838 -1168.70037871881 -0.002463987586 -1168.70083465487 -0.000455936058 -1168.70089119854 -0.000056543669 -1168.70090167140 -0.000010472858 -1168.70098911421 -0.000087442815 -1168.70099152168 -0.000002407463 -1168.70098989253 0.000001629144 -1168.70099259784 -0.000002705306 -1168.70099268135 -0.000000083508 -1168.70099268406 -0.000000002715 -1168.70099268418 -0.000000000117 -1168.70099268416 0.000000000023 -1168.70099268421 -0.000000000055 -1168.70099268 19 1.165229075744e+03 -6.005632916864e+03 2.037352300062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.59181596e-01 -2.04602653e+00 1.60297125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037077134 -0.136247879 0.018083781 -0.010164257 0.166561936 -0.019781579 0.003398838 -0.002502002 0.018822528 0.000745408 -0.022097484 0.009681928 -0.005133724 -0.010415101 -0.001855730 -0.000218668 0.008384208 -0.000053998 -0.001417652 0.006877586 0.007298057 0.021339551 0.005637047 0.015974660 0.009704982 -0.000753847 -0.002418477 -0.005416075 0.003762988 0.003711368 -0.000165610 -0.004225119 0.004264186 -0.001689873 0.006661145 -0.002101673 0.011486728 0.017638294 0.008634330 0.004925233 -0.007113870 -0.005798645 -0.009910841 -0.002534958 0.003739611 -0.005140468 -0.009348161 -0.003437430 0.004535922 -0.010177204 0.001783052 0.000422885 0.004450740 -0.010346161 0.004036162 -0.004717121 -0.009191337 0.018547355 -0.018854378 -0.034557030 -0.002370381 0.002328718 -0.004199528 0.002819777 0.000790964 -0.002468960 0.000662597 0.006345231 -0.000689504 0.000898109 0.000117706 -0.001042084 -0.001585265 0.003257418 0.002099344 -0.000035496 -0.001801885 0.004662856 -0.001179866 0.003227714 0.000530789 -0.009137056 0.002680586 0.009909362 0.009741025 0.000569375 -0.006581146 0.002222564 -0.002700995 -0.002773479 -0.004127495 -0.000956507 0.001287613 -0.002234256 -0.004063477 -0.001406824 0.002275712 -0.004203766 0.000402071 0.000017018 0.001979506 -0.004301931 0.002001818 -0.002390589 -0.004073681 -0.000643109 -0.004658446 0.001575530 0.005495680 0.005281944 0.004904209 -0.007630139 0.003209683 -0.000286078 0.166561936 0.021900195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.75087886832 -1168.75089537892 -0.000016510600 -1168.75089319841 0.000002180508 -1168.75089552039 -0.000002321987 -1168.75089558999 -0.000000069593 -1168.75089559766 -0.000000007673 -1168.75089559783 -0.000000000168 -1168.75089559786 -0.000000000027 -1168.75089559787 -0.000000000012 -1168.75089560 9 1.163602072242e+03 -5.867293837942e+03 1.969336723134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. (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 -88.179797 -18.708343 -9.941181 -9.934770 -9.928537 -9.925728 -9.924990 -9.922935 -9.922879 -9.921863 -9.920881 -9.920585 -9.920118 -9.916106 -9.915368 -9.915040 -9.914121 -9.913672 -9.911973 -9.900854 -7.776255 -5.796501 -5.795428 -5.788805 -0.861723 -0.799703 -0.789287 -0.760420 -0.728591 -0.695298 -0.688987 -0.683194 -0.678251 -0.662559 -0.633855 -0.586285 -0.564723 -0.559869 -0.558681 -0.550168 -0.510524 -0.496266 -0.465517 -0.462615 -0.432369 -0.428660 -0.421722 -0.415848 -0.411390 -0.403488 -0.393013 -0.389414 -0.386568 -0.384248 -0.381683 -0.376403 -0.363380 -0.352685 -0.341558 -0.336482 -0.333903 -0.332138 -0.318294 -0.315957 -0.307916 -0.302873 -0.291983 -0.265868 -0.254273 -0.241190 -0.234404 -0.225478 -0.212280 -0.185074 -0.165914 -0.073220 -0.068996 -0.054095 -0.046290 -0.032772 -0.007734 -0.004615 0.003339 0.006356 0.057560 0.080227 0.090256 0.091196 0.102865 0.106189 0.109513 0.116273 0.122338 0.126402 0.129276 0.133242 0.136083 0.139059 0.145438 0.153359 0.160144 0.164042 0.166166 0.175310 0.181699 0.190449 0.201034 0.205015 0.208844 0.214119 0.221945 0.227003 0.236228 0.238600 0.242340 0.254438 0.261671 0.267849 0.271523 0.282572 0.286673 0.288218 0.296886 0.308198 0.313741 0.318192 0.328205 0.331661 0.334427 0.343706 0.347453 0.354434 0.358289 0.363204 0.364422 0.368432 0.374286 0.379384 0.383572 0.385562 0.391195 0.397267 0.399892 0.409708 0.413164 0.419608 0.427590 0.436217 0.441654 0.448003 0.455039 0.464646 0.475189 0.478837 0.494235 0.499547 0.512553 0.520302 0.535314 0.540608 0.561728 0.568075 0.581578 0.596966 0.602234 0.608289 0.611328 0.618039 0.623457 0.632058 0.644046 0.652810 0.661576 0.676983 0.692855 0.704704 0.737440 0.743337 0.751958 0.769296 0.787389 0.805842 0.825906 0.863094 0.879538 0.894541 0.902323 0.913251 0.918356 0.924341 0.932474 0.933094 0.953628 0.978591 0.991663 1.001306 1.013259 1.023153 1.066419 1.080283 1.092615 1.101920 1.111174 1.115001 1.124450 1.128296 1.173538 1.182250 1.186850 1.211903 1.233156 1.261437 1.285267 1.304705 1.324779 1.367105 1.425041 1.456003 1.486762 1.499621 5.101922 5.130613 5.166262 7.451034 22.279302 22.348407 22.483744 22.493781 22.538195 22.540968 22.549582 22.583561 22.591079 22.632191 22.654429 22.665828 22.676257 22.684038 22.700642 22.720538 22.764166 22.774432 41.452815 191.701263 121.096673 29.121724 15.955410 15.954112 15.955676 15.954441 15.952917 15.955434 15.954413 15.955713 15.956057 15.954552 15.955919 15.955231 15.955015 15.955014 15.956005 15.955921 15.954527 15.955062 18.399370 17.463379 17.466152 17.474692 2.554693 1.486429 1.483171 1.516692 1.629712 1.903481 1.657758 1.595806 1.631339 1.641101 1.478080 1.820611 1.575627 1.585185 1.557182 1.489435 1.345316 1.166119 1.137217 1.282852 1.238085 1.396688 1.218519 1.290385 1.267363 1.242209 1.280951 1.178414 1.122705 1.150247 1.184371 1.229429 1.606317 1.326023 1.066116 1.654386 1.217402 1.067837 1.554399 1.385494 1.420148 1.505300 1.879880 1.169177 1.203775 1.151461 1.134749 1.253600 1.210065 2.171577 2.272748 1.429299 1.354893 1.405265 1.377023 1.638095 1.733378 2.120339 2.702890 2.015910 1.182278 1.621008 1.543206 1.164258 1.155302 1.247918 1.198226 1.153533 1.151201 1.167435 1.233723 1.069678 1.219273 1.306219 1.060794 1.288236 1.320613 1.090131 1.250833 1.246007 1.412565 1.290277 1.167367 1.044758 1.235251 1.272811 1.058526 1.038061 1.232587 1.483101 1.273903 1.215941 1.453251 1.337429 1.412597 1.386215 1.336025 1.568204 1.499470 1.603186 1.473248 1.496536 1.580596 1.643478 1.758789 1.668579 1.919233 1.662853 1.500043 1.622425 1.581860 1.693018 1.555056 1.826656 1.995539 1.572764 1.810625 1.752450 2.004946 1.995822 2.021587 2.042185 1.930514 1.781104 2.247175 2.033489 1.912843 1.898960 2.114531 1.973246 2.038661 1.928102 1.882667 1.984234 1.899427 2.071353 2.549032 2.781161 2.433342 2.331157 2.148190 2.694486 2.189504 2.893491 2.768801 2.306843 2.206400 2.271996 2.382705 2.180943 2.469652 2.149974 2.673614 2.573156 2.489517 2.369450 2.308278 2.510022 2.234673 2.765565 2.783830 2.905240 2.907294 3.004362 3.015689 3.020656 2.911402 2.911004 2.958128 2.984387 2.955970 2.975833 2.916211 3.072246 2.962827 2.804223 2.746090 2.799207 2.760235 2.779315 2.688132 2.690282 2.676700 2.633826 2.655362 2.888120 2.665970 2.817714 2.798990 2.799046 2.962160 2.826659 2.880108 4.453025 2.954344 2.956696 13.863306 13.846817 13.857118 29.768374 57.408747 57.405089 57.407452 57.402266 57.398344 57.404342 57.405224 57.400566 57.401437 57.393749 57.402019 57.396648 57.397359 57.401968 57.394390 57.397833 57.381247 57.382357 105.858972 495.348954 1.163602072242D+03 PT6889.700S 2018-03-27T05:12:42.000+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 35 36 37 38 S O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.849993 -0.707883 -0.734931 0.542894 0.477860 0.206557 0.267949 -0.802804 -0.386242 -0.396493 -0.422960 -0.367262 -0.772170 -0.246148 -0.223362 -0.245039 -0.230568 -0.232816 -0.247802 -0.886056 0.240792 0.247366 0.314457 0.271554 0.256960 0.250353 0.251739 0.238864 0.243711 0.237500 0.234641 0.235394 0.234164 0.236414 0.235307 0.275289 0.271788 0.280991 0.00000 -9.92573 -9.92499 -9.92293 -9.92288 -9.92186 -9.92088 -9.92059 -9.92012 -9.91611 -9.91537 -9.91504 -9.91412 -9.91367 -9.91197 -9.90085 -7.77625 -5.79650 -5.79543 -5.78880 -0.86172 -0.79970 -0.78929 -0.76042 -0.72859 -0.69530 -0.68899 -0.68319 -0.67825 -0.66256 -0.63385 -0.58628 -0.56472 -0.55987 -0.55868 -0.55017 -0.51052 -0.49627 -0.46552 -0.46261 -0.43237 -0.42866 -0.42172 -0.41585 -0.41139 -0.40349 -0.39301 -0.38941 -0.38657 -0.38425 -0.38168 -0.37640 -0.36338 -0.35269 -0.34156 -0.33648 -0.33390 -0.33214 -0.31829 -0.31596 -0.30792 -0.30287 -0.29198 -0.26587 -0.25427 -0.24119 -0.23440 -0.22548 -0.21228 -0.18507 -0.16591 -0.07322 -0.06900 -0.05410 -0.04629 -0.03277 -0.00773 -0.00462 0.00334 0.00636 0.05756 0.08023 0.09026 0.09120 0.10286 0.10619 0.10951 0.11627 0.12234 0.12640 0.12928 0.13324 0.13608 0.13906 0.14544 0.15336 0.16014 0.16404 0.16617 0.17531 0.18170 0.19045 0.20103 0.20501 0.20884 0.21412 0.22195 0.22700 0.23623 0.23860 0.24234 0.25444 0.26167 0.26785 0.27152 0.28257 0.28667 0.28822 0.29689 0.30820 0.31374 0.31819 0.32821 0.33166 0.33443 0.34371 0.34745 0.35443 0.35829 0.36320 0.36442 0.36843 0.37429 0.37938 0.38357 0.38556 0.39119 0.39727 0.39989 0.40971 0.41316 0.41961 0.42759 0.43622 0.44165 0.44800 0.45504 0.46465 0.47519 0.47884 0.49423 0.49955 0.51255 0.52030 0.53531 0.54061 0.56173 0.56808 0.58158 0.59697 0.60223 0.60829 0.61133 0.61804 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0.29154 0.03485 0.02013 0.13504 0.15936 -0.35173 -0.08426 -0.17018 -0.15314 -0.02205 0.01441 0.01809 0.04914 0.01409 0.09192 -0.03851 0.02351 0.01506 0.03117 -0.13083 -0.08263 0.04084 0.00325 -0.01321 -0.00938 -0.01227 0.01818 0.00226 -0.00982 -0.01344 0.01339 0.00129 0.00225 0.00527 0.01943 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74117 1.22714 0.98054 1.00399 1.13129 0.80242 1.80219 1.79422 1.79391 0.20995 0.20968 0.21079 0.75028 0.66179 0.64934 0.67984 0.27386 0.43576 1.13287 0.85901 0.97229 1.03564 1.26449 0.77215 1.21396 0.55104 0.29098 0.53568 1.17424 0.81404 0.72017 0.75371 0.85875 0.92319 0.90392 0.09978 0.23656 0.22335 1.17444 0.81391 0.75533 0.39095 0.85361 0.89442 0.81425 -0.07904 -0.14010 0.01416 1.17444 0.81394 0.75862 0.36303 0.83784 0.85347 0.87557 -0.06149 0.01842 -0.10908 1.17437 0.81385 0.74993 0.49655 0.91068 0.90396 0.78276 -0.18211 -0.11186 0.20653 1.17438 0.81386 0.75356 0.47396 0.81184 0.91722 0.86404 0.10725 -0.25316 -0.00935 1.17450 0.81382 0.73468 0.80008 0.81198 0.93429 0.81888 0.25064 0.22703 0.17803 1.17439 0.81398 0.75161 0.55556 0.93572 0.90515 0.77001 0.19613 0.04790 0.24060 1.17440 0.81398 0.75303 0.56414 0.90364 0.93838 0.76402 0.05162 0.19058 0.23986 1.17438 0.81398 0.75114 0.55822 0.81975 0.92068 0.87218 0.19429 0.13829 0.15337 1.17439 0.81399 0.75261 0.56427 0.80645 0.93386 0.86886 0.18378 0.18898 0.12238 1.17441 0.81415 0.74913 0.65966 0.88742 0.84681 0.88468 0.28262 0.20616 0.23760 1.17442 0.81413 0.75488 0.52634 0.91282 0.93017 0.76106 -0.02478 0.14919 0.23941 1.17442 0.81414 0.75625 0.52265 0.93815 0.90733 0.75813 0.15488 -0.03728 0.23265 1.17443 0.81416 0.75605 0.53672 0.92012 0.92298 0.75724 0.05093 0.07725 0.22668 1.17441 0.81412 0.75492 0.52328 0.80613 0.93368 0.86492 0.15559 0.12297 0.08524 1.17442 0.81413 0.75557 0.52542 0.80718 0.92646 0.86989 0.19362 0.06136 0.10204 1.17442 0.81416 0.75549 0.53688 0.81159 0.90815 0.88139 0.20856 -0.01923 0.17360 1.17434 0.81427 0.73030 0.79728 0.92050 0.92116 0.83238 0.21998 0.19304 0.19248 0.51210 0.25788 0.50855 0.23866 0.50144 0.18627 0.51667 0.25569 0.51432 0.22751 0.51853 0.27232 0.51532 0.23848 0.51315 0.25761 0.51310 0.25385 0.51571 0.25429 0.51529 0.25107 0.51533 0.25069 0.51618 0.25741 0.51563 0.25392 0.51558 0.25249 0.50392 0.24526 0.50271 0.21035 0.50511 0.22994 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.641835 -0.628113 -0.707703 0.508058 0.475252 0.255358 0.346401 -0.743930 -0.391055 -0.393642 -0.396271 -0.409567 -0.742649 -0.237643 -0.221329 -0.236556 -0.235272 -0.230080 -0.245016 -0.795725 0.230021 0.252792 0.312294 0.227638 0.258176 0.209153 0.246201 0.229232 0.233044 0.229997 0.233640 0.233977 0.226408 0.230450 0.231924 0.250816 0.286941 0.264942 0.00000 5.33255600e-01 -2.14988627e+00 2.33949121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3554 -5.4645 0.5946 5.6614 -120.3745 -136.9028 -121.0216 15.8315 -7.6689 8.8732 5.7252 -10.8032 5.0780 15.8315 -7.6689 8.8732 -14.6702 -201.4447 18.5928 64.9950 -53.5142 -5.4497 25.8655 -18.6584 39.9314 -13.1090 -4864.9569 -2691.1186 -1483.6531 -286.6712 3.0366 -156.5838 381.7738 197.7691 261.1513 -1207.4451 -1034.8024 -720.9192 89.9355 -6.0680 -161.2565 0 -1168.7508956 4.583E-9 1.41E-5 4.2565211,-8.0318947,3.7753736,11.7703594,-5.7016204,6.5970353 C01 [X(C18H18O1S1)] 0.5332556 -2.1498863 0.2339491 @ 0.000045790 -0.000003835 0.000014049 -0.000004674 -0.000011236 0.000003194 -0.000034935 0.000020605 -0.000039918 0.000022042 -0.000036098 0.000053368 0.000008153 0.000003807 0.000008178 0.000030910 -0.000009431 -0.000022707 -0.000000812 -0.000008931 0.000005642 -0.000058987 0.000025322 -0.000056605 -0.000007427 0.000009814 0.000008491 -0.000014114 0.000001010 0.000007771 -0.000002036 0.000007596 -0.000009697 -0.000006266 0.000009606 -0.000003384 0.000005825 -0.000014443 -0.000008345 0.000000776 -0.000005148 0.000003397 -0.000001061 0.000002906 0.000003113 0.000000744 -0.000005695 -0.000001593 -0.000002331 -0.000001684 0.000001943 0.000003574 -0.000000016 -0.000008566 0.000002228 0.000007374 -0.000005261 -0.000013572 0.000009401 0.000024071 0.000007806 -0.000009272 -0.000000370 0.000008588 -0.000000205 0.000006109 0.000008801 -0.000001162 0.000009433 0.000008076 0.000000314 -0.000000740 0.000000812 -0.000000929 0.000002738 -0.000004500 -0.000004564 0.000004319 -0.000003223 0.000001620 0.000003460 -0.000003007 0.000007690 0.000006696 0.000004966 0.000004530 -0.000000747 0.000003224 -0.000001802 -0.000001253 0.000000976 -0.000000778 0.000004033 0.000002283 -0.000004489 0.000002085 -0.000000093 0.000000657 -0.000003628 -0.000000521 0.000004440 -0.000002316 -0.000002166 0.000003319 -0.000005039 -0.000001183 -0.000003148 -0.000003451 -0.000000113 0.000001588 0.000002891 -0.000004556 0.000001270 -0.000001362 264.25699999999983 AuxInfo=1/0/N:13,20,19,16,17,18,14,15,11,12,9,10,3,8,5,7,6,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.3/rA:38S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s1s4;s6;s6;s7;s7;s5;s9;s10;s14s15;s11;s12;s17s18;s1;s3;s3;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000283646 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H18OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.25699999999983 0 1 AuxInfo=1/0/N:13,20,19,16,17,18,14,15,11,12,9,10,3,8,5,7,6,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.3/rA:38S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s1s4;s6;s6;s7;s7;s5;s9;s10;s14s15;s11;s12;s17s18;s1;s3;s3;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32519.inp" -scrdir="/scratch/" chk=000283646-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 000283646 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000064 0.075778 0.028098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.880419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.6041713907 244 564 244 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.25699999999983 AuxInfo=1/0/N:13,20,19,16,17,18,14,15,11,12,9,10,3,8,5,7,6,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.3/rA:38S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s1s4;s6;s6;s7;s7;s5;s9;s10;s14s15;s11;s12;s17s18;s1;s3;s3;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.677637 0.000000 4.329786 5.240473 0.000000 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7.216928 2.443733 0.000000 5.325311 6.973658 5.218359 4.349670 6.637816 2.850945 7.073298 5.225171 2.449907 2.451032 6.662760 8.239764 7.688364 1.414337 1.414141 0.000000 6.241789 6.925168 4.441015 4.803899 3.844846 5.504471 2.468200 5.066644 5.148511 6.882552 1.411774 2.818060 4.915766 6.281974 7.768238 7.514466 0.000000 6.105976 6.173924 5.007185 5.318196 3.837645 6.465432 2.468145 5.018925 6.615651 7.697376 2.818213 1.410569 4.402664 7.916011 8.841876 8.943208 2.440880 0.000000 6.518988 6.882129 5.261135 5.546882 4.356655 6.441853 2.859784 5.487098 6.290086 7.755223 2.450438 2.450229 5.196059 7.472019 8.743276 8.623967 1.413694 1.414695 0.000000 1.937646 2.857311 4.874741 3.588144 5.139858 3.865034 4.812509 2.838863 4.433885 4.311693 4.924897 5.013006 6.120339 5.271856 5.175724 5.605570 5.249903 5.331803 5.450143 0.000000 5.029100 6.115732 1.107229 2.159044 2.175955 2.662267 2.852512 3.341994 2.694468 3.928284 2.802388 4.248991 3.255741 3.961293 4.881731 4.902108 4.158883 5.244173 5.216046 5.298226 0.000000 4.812702 5.643641 1.107549 2.153358 2.163253 2.980385 3.510215 3.062279 3.688859 3.796700 4.080582 4.664878 2.588483 4.873984 4.951779 5.410095 5.484468 5.931601 6.281431 5.681675 1.758804 0.000000 2.475612 2.673999 2.786278 2.177594 2.634739 3.537188 3.099817 1.096996 4.605427 4.196691 4.076590 3.382736 3.113891 5.890825 5.578392 6.303679 5.039269 4.494578 5.222045 3.333426 3.754595 3.288042 0.000000 4.876001 6.335007 2.976538 2.752409 4.018260 2.184706 4.045619 3.860216 1.096524 3.441374 3.333731 5.307346 5.302122 2.171580 3.917879 3.438869 4.200052 5.891327 5.432304 4.594203 2.281870 3.715713 4.660528 0.000000 3.012344 4.299069 3.949399 2.747207 5.163069 2.179543 5.988676 2.995582 3.437354 1.095259 6.305463 6.876900 5.815414 3.918501 2.176182 3.441905 7.404443 7.896123 8.139291 4.415296 4.424187 3.873269 3.916147 4.348554 0.000000 5.684913 6.683024 2.767153 3.416719 2.770665 3.934735 2.186596 4.200623 3.490392 5.355764 1.096003 3.437832 4.020297 4.681517 6.197398 5.923989 2.165765 3.913912 3.435016 5.212927 2.143753 3.728750 4.444499 2.514563 5.967879 0.000000 5.358548 5.148100 4.126325 4.539975 2.742397 5.962092 2.179609 4.047785 6.523595 7.020006 3.432421 1.095763 2.766178 7.923929 8.338171 8.739842 3.913358 2.172040 3.439497 5.304050 4.760522 4.779510 3.187729 6.038361 6.957630 4.348177 0.000000 5.718847 5.903284 2.726303 3.773101 2.148185 5.042126 3.504174 3.955979 5.841773 5.805135 4.645597 4.088910 1.095783 7.128231 7.094935 7.681315 5.911719 5.483620 6.268945 6.631039 3.540121 2.344938 3.461117 5.685348 5.591868 4.767396 3.744453 0.000000 6.182766 6.152720 3.520518 4.531816 2.154973 5.945735 2.753319 4.472862 6.570140 6.933278 4.051856 2.798236 1.095421 7.954261 8.254914 8.709925 5.028672 4.084647 5.049663 6.663014 4.187351 3.679277 3.715804 6.159138 6.814098 4.548913 2.334905 1.864252 0.000000 6.243830 7.890826 5.183518 4.711579 6.428390 3.452592 6.538022 5.769821 2.174591 3.919027 5.732363 7.772294 7.642387 1.095621 3.438359 2.179965 6.372241 8.256954 7.638547 5.965394 4.479678 5.627244 6.750961 2.494094 5.014114 4.851433 8.499371 7.856263 8.567907 0.000000 4.924237 6.370418 5.803483 4.711925 7.205261 3.451282 7.892356 5.232378 3.916995 2.173505 7.844046 8.920059 8.014371 3.438462 1.095535 2.179983 8.819461 9.788847 9.750235 5.821707 5.874063 5.741590 6.262559 5.013400 2.500137 7.270564 9.178063 7.797994 9.057071 4.346803 0.000000 6.272720 7.915924 6.280796 5.445149 7.708757 3.946429 8.119056 6.299757 3.443110 3.444099 7.631656 9.292727 8.759270 2.181809 2.181849 1.095484 8.417142 9.948757 9.556783 6.487202 5.904498 6.436114 7.383875 4.342775 4.346974 6.852246 9.818435 8.730757 9.785248 2.514289 2.514788 0.000000 6.872797 7.705859 5.091002 5.402942 4.720071 5.851108 3.455993 5.804878 5.236671 7.226214 2.174475 3.913923 5.853050 6.190674 7.946178 7.500733 1.095887 3.436284 2.179043 5.729023 4.608274 6.126940 5.924337 4.218616 7.874193 2.485141 5.009222 6.802042 6.027220 6.094570 9.018071 8.309675 0.000000 6.637681 6.454839 5.950630 6.194133 4.709450 7.388674 3.455698 5.720368 7.618627 8.556019 3.913849 2.172888 5.076416 8.915934 9.731433 9.896843 3.436159 1.095739 2.180176 5.845764 6.275899 6.826726 5.074984 6.935895 8.673090 5.009617 2.494781 6.132345 4.588952 9.279423 10.640417 10.905678 4.345533 0.000000 7.308631 7.629045 6.327634 6.542957 5.452189 7.354195 3.955324 6.443082 7.113068 8.651274 3.444301 3.443878 6.267714 8.208298 9.574683 9.382054 2.182616 2.183435 1.095541 6.044376 6.232619 7.360958 6.193834 6.234975 9.067111 4.338377 4.344525 7.347459 6.057950 8.285670 10.580483 10.266058 2.515015 2.516362 0.000000 2.514968 3.793289 4.649018 3.379096 5.122366 3.322789 4.770761 3.056420 3.601776 3.885655 4.596884 5.221235 6.259681 4.336026 4.580763 4.781356 4.923483 5.510781 5.377204 1.100454 4.856041 5.503241 3.773993 3.750719 4.256402 4.695605 5.692525 6.774525 6.891573 4.946634 5.332481 5.632987 5.231823 6.172394 5.966246 0.000000 2.482155 2.950376 4.733902 3.699560 4.672767 4.320796 4.135122 2.851574 4.853396 4.998598 4.351931 4.105948 5.604527 5.868175 5.994163 6.379730 4.561887 4.326675 4.554847 1.099366 5.200175 5.621190 3.017116 4.793526 5.079259 4.850461 4.395093 6.247673 6.000300 6.504883 6.712915 7.313971 5.163977 4.773209 5.144794 1.825590 0.000000 2.470503 3.065598 5.953546 4.619179 6.208214 4.770262 5.848099 3.802758 5.317776 5.002082 5.946810 5.918891 7.136124 5.984400 5.713011 6.169154 6.138879 6.110916 6.223069 1.099959 6.382621 6.721792 4.236719 5.546691 5.035156 6.259083 6.153801 7.626705 7.635795 6.649476 6.220001 6.947454 6.561037 6.496601 6.691940 1.826307 1.819088 0.000000 C18H18OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.25699999999983 AuxInfo=1/0/N:13,20,19,16,17,18,14,15,11,12,9,10,3,8,5,7,6,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.3/rA:38S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s1s4;s6;s6;s7;s7;s5;s9;s10;s14s15;s11;s12;s17s18;s1;s3;s3;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3982495 0.2120182 0.1809024 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= 12880 NPrTT= 64734 LenC2= 11535 LenP2D= 36487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.61D-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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1168.24098808014 -1167.39060249923 0.850385580913 -1168.24252293672 -0.851920437492 -1168.67056047961 -0.428037542889 -1168.73406475090 -0.063504271295 -1168.74500785814 -0.010943107242 -1168.74947439011 -0.004466531966 -1168.75049520132 -0.001020811210 -1168.75063690580 -0.000141704479 -1168.75066734648 -0.000030440681 -1168.75067628945 -0.000008942970 -1168.75087866587 -0.000202376425 -1168.75088134871 -0.000002682839 -1168.75087802040 0.000003328314 -1168.75088247536 -0.000004454960 -1168.75088274544 -0.000000270081 -1168.75088275141 -0.000000005967 -1168.75088275176 -0.000000000349 -1168.75088275186 -0.000000000104 -1168.75088275190 -0.000000000044 -1168.75088275 20 1.163602050092e+03 -5.867293765635e+03 1.969336661400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.41D+02 1.14D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.74D+02 2.59D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 9.74D-01 1.07D-01. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 6.43D-04 2.23D-03. 81 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 8.85D-08 2.10D-05. 9 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.26D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.72D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.826 29.670 208.813 -7.464 26.438 200.557 395.712 75.534 452.795 -15.281 102.307 408.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4979.400S 2018-03-27T05:33:37.000+02:00 -88.17980 -18.70834 -9.94118 -9.93476 -9.92854 -9.92574 -9.92499 -9.92293 -9.92287 -9.92185 -9.92088 -9.92058 -9.92011 -9.91610 -9.91537 -9.91504 -9.91414 -9.91369 -9.91198 -9.90086 -7.77626 -5.79651 -5.79543 -5.78881 -0.86172 -0.79970 -0.78929 -0.76042 -0.72859 -0.69530 -0.68898 -0.68320 -0.67825 -0.66256 -0.63385 -0.58628 -0.56473 -0.55987 -0.55868 -0.55018 -0.51053 -0.49627 -0.46552 -0.46261 -0.43237 -0.42866 -0.42172 -0.41585 -0.41139 -0.40349 -0.39301 -0.38941 -0.38657 -0.38425 -0.38168 -0.37640 -0.36338 -0.35269 -0.34155 -0.33648 -0.33390 -0.33215 -0.31829 -0.31595 -0.30792 -0.30288 -0.29198 -0.26587 -0.25427 -0.24118 -0.23440 -0.22548 -0.21228 -0.18507 -0.16591 -0.07322 -0.06899 -0.05409 -0.04630 -0.03277 -0.00773 -0.00461 0.00334 0.00636 0.05756 0.08023 0.09024 0.09120 0.10286 0.10618 0.10951 0.11629 0.12235 0.12641 0.12928 0.13325 0.13610 0.13906 0.14544 0.15336 0.16014 0.16403 0.16614 0.17531 0.18170 0.19047 0.20104 0.20503 0.20886 0.21412 0.22195 0.22701 0.23624 0.23861 0.24236 0.25444 0.26167 0.26786 0.27153 0.28257 0.28665 0.28823 0.29688 0.30817 0.31372 0.31819 0.32822 0.33169 0.33443 0.34371 0.34745 0.35443 0.35829 0.36321 0.36442 0.36842 0.37425 0.37937 0.38358 0.38556 0.39121 0.39725 0.39990 0.40971 0.41316 0.41960 0.42759 0.43620 0.44166 0.44799 0.45501 0.46463 0.47520 0.47881 0.49424 0.49952 0.51255 0.52032 0.53528 0.54059 0.56173 0.56809 0.58157 0.59697 0.60218 0.60829 0.61134 0.61804 0.62346 0.63204 0.64402 0.65281 0.66160 0.67697 0.69286 0.70469 0.73743 0.74334 0.75196 0.76928 0.78738 0.80581 0.82590 0.86308 0.87955 0.89453 0.90232 0.91324 0.91836 0.92434 0.93247 0.93308 0.95362 0.97859 0.99166 1.00131 1.01324 1.02316 1.06645 1.08029 1.09260 1.10193 1.11117 1.11499 1.12446 1.12829 1.17354 1.18225 1.18688 1.21192 1.23315 1.26144 1.28528 1.30471 1.32476 1.36708 1.42504 1.45601 1.48674 1.49960 5.10192 5.13059 5.16627 7.45102 22.27930 22.34840 22.48374 22.49378 22.53820 22.54097 22.54958 22.58356 22.59107 22.63219 22.65443 22.66584 22.67625 22.68404 22.70064 22.72054 22.76417 22.77442 41.45282 191.70126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.641834 -0.628113 -0.707548 0.508057 0.475284 0.255517 0.346083 -0.743962 -0.391013 -0.393735 -0.396096 -0.409612 -0.742611 -0.237693 -0.221351 -0.236603 -0.235259 -0.230070 -0.245009 -0.795652 0.229959 0.252755 0.312284 0.227616 0.258199 0.209138 0.246253 0.229239 0.233054 0.230023 0.233653 0.233994 0.226392 0.230451 0.231900 0.250794 0.286923 0.264925 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 S O C C C C C C C C C C C C C C C C C C 0.641834 -0.628113 -0.224833 0.508057 0.475284 0.255517 0.346083 -0.431678 -0.163397 -0.135536 -0.186958 -0.163359 -0.280317 -0.007670 0.012301 -0.002609 -0.008867 0.000381 -0.013109 0.006990 0.00000 -2.20358483e-01 -2.14114919e+00 -5.72910537e-01 2.33826241e+02 2.96703130e+01 2.08812899e+02 -7.46399659e+00 2.64384685e+01 2.00556949e+02 -5.7489 -0.6451 -0.0016 0.0016 0.0021 5.7372 16.6292 22.4001 26.1314 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7281 22.3304 25.9621 40.0800 46.6939 69.6377 84.5870 99.3936 136.9289 170.7363 175.9874 189.4921 221.0269 237.2853 251.9667 259.5033 312.1768 347.9145 370.8280 404.1876 405.0094 411.0040 473.5820 494.4607 512.3799 531.9229 544.3062 581.6637 613.9970 617.2442 635.3171 690.1769 699.7947 705.7527 708.8825 732.8277 772.8383 780.2316 785.8329 817.3962 837.0920 849.0601 854.3073 917.4896 922.1370 934.7870 943.6064 949.6336 954.4807 959.1694 974.7381 978.6180 988.2919 990.4009 996.5825 999.1024 1015.5826 1025.7423 1039.5557 1080.7017 1086.6519 1109.4299 1166.4218 1174.1413 1174.8156 1186.9843 1193.9388 1196.3134 1272.6564 1291.1689 1297.6206 1305.1682 1319.4334 1328.1797 1371.1546 1374.2642 1413.8381 1427.0013 1428.4837 1431.6516 1435.5476 1462.6606 1478.9610 1484.9794 1580.3149 1580.9905 1607.2554 1610.3375 1629.6633 1640.7792 2986.0507 3013.9762 3029.9423 3098.9526 3123.1164 3123.8498 3129.4434 3131.7543 3141.6736 3143.4966 3145.1141 3150.2080 3153.7604 3158.2924 3164.5273 3166.3923 3168.1783 3201.4367 4.9455 4.2994 5.0552 3.8927 4.3913 5.7631 4.2417 4.1420 3.8128 1.3007 2.7363 4.3458 5.3139 3.5916 4.8283 4.3621 4.0139 2.9407 3.9524 2.8511 2.8654 3.9009 3.1884 3.5231 4.0057 6.5914 3.5480 3.4609 6.0831 6.2713 4.3969 1.6219 4.0414 1.3995 1.6951 3.9598 2.0779 5.2243 2.1509 2.3346 1.6614 1.2628 1.2449 1.6037 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