Gaussian 09 GINC-KIMIK2032 CBGUSER 000287569 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.19159999999988 0 1 AuxInfo=1/0/N:16,13,14,11,12,10,8,15,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,13.1,14.1/rA:36SOO1O1CCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s1s5;s3s6s7;s1s7;s5;s5;s7;s7;s2s4;s15;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9375.inp" -scrdir="/scratch/" chk=000287569.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287569 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 5 6 6 7 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 8 10 6 15 9 15 6 8 11 12 9 17 9 10 13 14 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 34 35 36 1.81 1.816 1.462 1.3784 1.204 1.2105 1.5575 1.5395 1.5412 1.5306 1.5441 1.1147 1.5514 1.5339 1.5336 1.5341 1.1105 1.1045 1.1031 1.1081 1.0939 1.0947 1.0989 1.0927 1.0994 1.1001 1.0935 1.0993 1.098 1.0979 1.095 1.101 1.4867 1.1028 1.1031 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 6 6 6 6 8 8 11 2 2 2 5 5 9 9 9 9 10 10 13 1 1 1 5 5 18 3 3 6 1 1 1 7 7 20 5 5 5 22 22 23 5 5 5 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 2 2 4 15 15 15 34 34 35 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 10 15 8 11 12 11 12 12 5 9 17 9 17 17 10 13 14 13 14 14 5 18 19 18 19 19 6 7 7 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 16 16 34 35 36 35 36 36 103.7423 117.4966 108.8626 108.1472 110.5287 108.1748 111.4012 109.6377 105.3852 105.4452 108.2068 114.6251 111.0499 111.5831 108.945 108.7766 107.5549 110.4081 111.0182 110.0586 112.2612 105.9404 110.6906 110.029 111.7185 105.8413 121.5118 122.4967 115.8434 107.751 111.8561 107.5205 112.6131 111.2178 105.8 112.5187 111.481 110.3636 107.8177 107.2337 107.1813 112.2626 112.2807 110.5017 107.7077 108.048 105.7314 111.8451 110.9823 111.7556 107.8603 108.1 106.0353 111.3645 111.415 113.0024 106.9294 106.2497 107.5333 121.7775 108.7543 129.4674 110.5456 112.4033 111.0198 107.3231 107.2036 108.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 10 8 8 8 15 15 15 6 6 8 8 8 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 2 2 5 5 17 17 10 10 13 13 14 14 9 9 9 13 13 13 14 14 14 9 9 9 10 10 10 14 14 14 9 9 9 10 10 10 13 13 13 2 2 2 4 4 4 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 10 10 10 6 6 6 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 5 18 19 7 20 21 5 9 17 4 16 2 9 17 2 9 17 2 9 17 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 7 3 7 3 7 3 6 3 6 3 6 1 20 21 1 20 21 1 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 -79.8035 160.0777 45.7889 96.946 -27.3451 -143.0836 -145.2653 93.1078 -26.4054 2.3355 -177.9545 172.6619 -71.872 55.717 55.3489 170.815 -61.596 -64.6759 50.7901 178.3792 54.037 171.7524 -70.9925 171.3324 -70.9521 46.303 -68.0983 49.6171 166.8723 58.7932 -179.9331 -60.9419 -58.9617 62.3119 -178.6969 179.3755 -59.3508 59.6403 173.1047 -65.3676 52.4091 -65.7275 55.8002 173.5769 53.9786 175.5064 -66.7169 38.3662 -137.3156 -77.065 107.2531 155.6176 -20.0643 134.7986 -49.5663 14.3943 -169.9706 -104.7825 70.8526 -38.8548 84.9785 -156.4592 80.5395 -155.6272 -37.0649 -157.1173 -33.284 85.2783 -173.5453 -53.039 65.0981 66.9585 -172.5351 -54.398 -55.9464 64.56 -177.3029 67.5096 -173.1966 -51.995 -173.39 -54.0961 67.1055 -50.8441 68.4498 -170.3486 118.9935 -0.9039 -122.1647 -61.3258 178.7768 57.516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 216 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= 9870 NPrTT= 48600 LenC2= 9300 LenP2D= 30310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.46D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00218 0.00253 0.00273 0.00310 0.00342 0.00544 0.00568 0.00966 0.01221 0.02215 0.02759 0.03266 0.03968 0.04333 0.04451 0.04661 0.04990 0.05039 0.05338 0.05401 0.05425 0.05466 0.05523 0.05561 0.05582 0.05601 0.05645 0.05663 0.05774 0.06140 0.06729 0.06817 0.07282 0.07681 0.08350 0.09457 0.10618 0.11386 0.11571 0.11923 0.14011 0.14919 0.15065 0.15826 0.15919 0.15943 0.15980 0.15996 0.15998 0.16002 0.16005 0.16012 0.16039 0.16045 0.16067 0.16203 0.16408 0.16885 0.17211 0.18829 0.20215 0.22929 0.24491 0.24945 0.25336 0.25992 0.26758 0.27466 0.28069 0.28306 0.28632 0.28995 0.29295 0.30219 0.30793 0.32002 0.32593 0.32823 0.33024 0.33173 0.33273 0.33377 0.33518 0.33566 0.33685 0.33761 0.33789 0.33822 0.33876 0.33936 0.34048 0.34285 0.34340 0.34403 0.34473 0.34894 0.35661 0.39061 0.50954 0.91027 1.00596 RFO step: Lambda=-7.49325955D-09. 1 2 0.00065899 0.00000021 0.00000025 0.00000021 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 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.56647 3.57990 2.81298 2.64172 2.37387 2.36665 2.96939 2.93344 2.94516 2.92405 2.95031 2.09430 2.92960 2.91980 2.92541 2.95820 2.08683 2.09097 2.08884 2.08532 2.09097 2.08986 2.08100 2.08983 2.08534 2.08464 2.08941 2.08242 2.08799 2.08526 2.09023 2.08446 2.85330 2.08880 2.08190 2.07841 1.71680 2.03795 1.92640 1.88880 1.93829 1.84856 1.94476 1.91409 1.83530 1.87833 1.89233 2.02166 1.91964 1.91110 1.96301 1.90932 1.86053 1.92161 1.89643 1.91155 2.04907 1.81636 1.86923 1.90066 1.93471 1.88483 2.07935 2.10923 2.09180 1.97898 1.87117 1.84522 1.97024 1.91100 1.88065 1.94920 1.91497 1.93059 1.88727 1.88785 1.89250 1.91726 1.94580 1.92857 1.88889 1.89509 1.88694 1.91792 1.92814 1.93410 1.90073 1.89687 1.88527 1.92273 1.90567 1.95932 1.89369 1.87621 1.90498 2.14464 1.92975 2.20873 1.89904 1.93800 1.91833 1.87778 1.89948 1.93014 -1.26511 2.91667 0.92312 1.58801 -0.59849 -2.60143 -2.89501 1.22337 -0.84230 0.09534 -3.03517 2.87699 -1.33524 0.84289 0.86149 2.93244 -1.17261 -1.24035 0.83061 3.00874 1.06821 3.12482 -1.08717 3.10882 -1.11776 0.95344 -1.09390 0.96270 3.03390 0.93347 3.02587 -1.17019 -1.13229 0.96011 3.04723 3.05034 -1.14045 0.94668 2.98097 -1.20844 0.89044 -1.14684 0.94693 3.04581 0.89418 2.98795 -1.19636 0.47454 -2.58732 -1.57258 1.64874 2.52809 -0.53378 2.64975 -0.57296 0.50862 -2.71409 -1.55677 1.50370 -0.92207 1.21024 -2.97795 1.21212 -2.93875 -0.84375 -2.97762 -0.84531 1.24969 -2.99683 -0.89914 1.18969 1.12075 -3.06475 -0.97592 -0.96351 1.13417 -3.06018 1.12251 -3.08272 -0.96776 -3.04110 -0.96315 1.15180 -0.94142 1.13654 -3.03170 1.40087 -0.66264 -2.80395 -1.72914 2.49053 0.34922 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00072 0.00076 0.00069 0.00074 -0.00031 -0.00031 -0.00024 -0.00043 -0.00042 -0.00035 3.56641 3.57990 2.81300 2.64171 2.37388 2.36671 2.96937 2.93348 2.94516 2.92402 2.95032 2.09429 2.92961 2.91977 2.92542 2.95827 2.08683 2.09098 2.08884 2.08533 2.09097 2.08986 2.08100 2.08984 2.08535 2.08465 2.08942 2.08242 2.08799 2.08527 2.09024 2.08447 2.85331 2.08879 2.08191 2.07839 1.71684 2.03790 1.92630 1.88887 1.93829 1.84854 1.94478 1.91412 1.83541 1.87824 1.89231 2.02162 1.91967 1.91111 1.96316 1.90937 1.86031 1.92163 1.89644 1.91153 2.04913 1.81632 1.86928 1.90065 1.93464 1.88485 2.07935 2.10918 2.09185 1.97906 1.87117 1.84514 1.97026 1.91098 1.88064 1.94921 1.91495 1.93060 1.88727 1.88784 1.89250 1.91728 1.94577 1.92858 1.88888 1.89509 1.88696 1.91791 1.92812 1.93410 1.90072 1.89685 1.88533 1.92260 1.90569 1.95930 1.89369 1.87630 1.90501 2.14466 1.92979 2.20868 1.89902 1.93797 1.91833 1.87780 1.89955 1.93009 -1.26502 2.91676 0.92319 1.58775 -0.59884 -2.60173 -2.89427 1.22414 -0.84148 0.09529 -3.03533 2.87669 -1.33560 0.84254 0.86122 2.93211 -1.17293 -1.24070 0.83019 3.00833 1.06853 3.12511 -1.08690 3.10917 -1.11744 0.95374 -1.09352 0.96306 3.03423 0.93339 3.02578 -1.17028 -1.13228 0.96012 3.04724 3.05032 -1.14047 0.94666 2.98108 -1.20835 0.89054 -1.14686 0.94690 3.04579 0.89417 2.98793 -1.19637 0.47421 -2.58754 -1.57296 1.64847 2.52768 -0.53407 2.65039 -0.57243 0.50911 -2.71372 -1.55616 1.50420 -0.92232 1.21006 -2.97814 1.21205 -2.93875 -0.84376 -2.97770 -0.84531 1.24967 -2.99614 -0.89849 1.19040 1.12120 -3.06434 -0.97545 -0.96308 1.13457 -3.05972 1.12318 -3.08211 -0.96711 -3.04037 -0.96247 1.15252 -0.94066 1.13723 -3.03096 1.40056 -0.66295 -2.80419 -1.72957 2.49011 0.34887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002638 0.000659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.216696e-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 1 2 2 3 4 5 5 5 5 6 6 7 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 8 10 6 15 9 15 6 8 11 12 9 17 9 10 13 14 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 34 35 36 1.8873 1.8944 1.4886 1.3979 1.2562 1.2524 1.5713 1.5523 1.5585 1.5473 1.5612 1.1083 1.5503 1.5451 1.5481 1.5654 1.1043 1.1065 1.1054 1.1035 1.1065 1.1059 1.1012 1.1059 1.1035 1.1031 1.1057 1.102 1.1049 1.1035 1.1061 1.1031 1.5099 1.1053 1.1017 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 6 6 6 6 8 8 11 2 2 2 5 5 9 9 9 9 10 10 13 1 1 1 5 5 18 3 3 6 1 1 1 7 7 20 5 5 5 22 22 23 5 5 5 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 2 2 4 15 15 15 34 34 35 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 10 15 8 11 12 11 12 12 5 9 17 9 17 17 10 13 14 13 14 14 5 18 19 18 19 19 6 7 7 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 16 16 34 35 36 35 36 36 98.3656 116.7658 110.3745 108.22 111.0557 105.9147 111.4266 109.669 105.1549 107.6206 108.4226 115.8327 109.9871 109.4981 112.472 109.396 106.6006 110.1001 108.6572 109.5237 117.403 104.0699 107.0989 108.8996 110.851 107.9926 119.1377 120.8501 119.8514 113.3872 107.2103 105.723 112.8863 109.4924 107.7534 111.6809 109.7196 110.6144 108.1323 108.1658 108.4324 109.851 111.4859 110.499 108.2256 108.5809 108.114 109.8889 110.4746 110.8156 108.9041 108.6825 108.0177 110.1641 109.1869 112.2605 108.5005 107.499 109.1474 122.879 110.5667 126.5509 108.8069 111.0391 109.9121 107.5887 108.8321 110.5888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 10 10 10 8 8 8 15 15 15 6 6 8 8 8 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 2 2 5 5 17 17 10 10 13 13 14 14 9 9 9 13 13 13 14 14 14 9 9 9 10 10 10 14 14 14 9 9 9 10 10 10 13 13 13 2 2 2 4 4 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 8 8 8 10 10 10 6 6 6 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 5 18 19 7 20 21 5 9 17 4 16 2 9 17 2 9 17 2 9 17 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 7 3 7 3 7 3 6 3 6 3 6 1 20 21 1 20 21 1 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 -72.4855 167.1126 52.8907 90.9864 -34.2908 -149.0511 -165.8716 70.0938 -48.2603 5.4627 -173.9027 164.8397 -76.5035 48.2943 49.3597 168.0165 -67.1857 -71.0666 47.5902 172.388 61.2038 179.0388 -62.2902 178.1224 -64.0427 54.6283 -62.676 55.1589 173.8299 53.4837 173.3694 -67.0471 -64.8756 55.0101 174.5936 174.7714 -65.3429 54.2406 170.7972 -69.2384 51.0185 -65.7094 54.255 174.5119 51.2326 171.197 -68.5462 27.1893 -148.2427 -90.1022 94.4658 144.8487 -30.5833 151.8193 -32.8283 29.1418 -155.5059 -89.1966 86.1558 -52.831 69.3416 -170.6239 69.4495 -168.3779 -48.3434 -170.6052 -48.4326 71.6019 -171.7057 -51.5172 68.164 64.214 -175.5975 -55.9163 -55.2052 64.9834 -175.3354 64.3152 -176.6267 -55.4488 -174.2425 -55.1843 65.9935 -53.9393 65.1188 -173.7034 80.2642 -37.9665 -160.6546 -99.0723 142.697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.19159999999988 AuxInfo=1/0/N:16,13,14,11,12,10,8,15,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,13.1,14.1/rA:36SOO1O1CCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s1s5;s3s6s7;s1s7;s5;s5;s7;s7;s2s4;s15;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.468942 0.000000 3.532624 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|18 H 1S|2S|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 0.74101 1.22739 0.97733 1.00760 1.06997 0.83901 1.80420 1.79016 1.80320 0.21020 0.21194 0.21019 0.77132 0.59844 0.76138 0.75248 0.29857 0.68222 1.13237 0.85926 0.94850 0.90385 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0.21045 0.21798 1.17458 0.81399 0.81428 0.18658 0.89304 0.76931 0.81234 0.02998 0.10768 0.09374 1.17413 0.81434 0.72698 0.71195 0.88231 0.94628 0.93341 0.15772 0.22848 0.20787 0.50760 0.23782 0.50614 0.22155 0.51002 0.22695 0.51031 0.22373 0.50750 0.21084 0.51659 0.26916 0.51428 0.26264 0.50985 0.24281 0.51584 0.27567 0.51048 0.23100 0.50889 0.24244 0.51535 0.27265 0.51011 0.24714 0.51154 0.25500 0.51226 0.25811 0.51393 0.26296 0.50971 0.22093 0.50265 0.24613 0.50464 0.23117 0.50409 0.25140 -0.8609 1.2271 2.0626 2.5497 -100.7617 -99.2278 -111.6117 -4.3732 6.0074 1.6031 3.1053 4.6393 -7.7446 -4.3732 6.0074 1.6031 -142.4446 -19.3539 5.9300 -11.3572 -17.8466 -8.7189 -15.5140 -0.9213 -4.1605 -9.8286 -2432.1581 -1755.4837 -673.5520 -1.3608 77.6571 78.1187 -3.6374 69.0200 -3.6000 -708.0492 -541.8321 -416.3454 12.4795 35.9952 4.9022 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 0 224.19159999999988 AuxInfo=1/0/N:16,13,14,11,12,10,8,15,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,13.1,14.1/rA:36SOO1O1CCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s1s5;s3s6s7;s1s7;s5;s5;s7;s7;s2s4;s15;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.805394 0.000000 4.154426 2.707421 0.000000 5.774315 2.328847 3.417597 0.000000 2.944196 2.430618 3.372765 4.254999 0.000000 3.377642 1.488567 2.434208 2.764433 1.571332 0.000000 2.880937 3.848711 2.445135 3.804803 3.634581 2.692638 0.000000 1.887297 3.804305 4.276244 5.182266 1.552309 2.564602 3.651028 0.000000 3.227330 2.461768 1.256197 3.067579 2.654147 1.561236 1.550279 3.306575 0.000000 1.894403 4.456396 3.697639 4.628121 3.483755 3.022829 1.545092 2.861990 2.573288 0.000000 4.264531 2.734388 4.609526 4.626347 1.558514 2.535638 5.002644 2.483021 3.967081 4.761322 0.000000 3.403502 3.022501 3.228643 5.107911 1.547339 2.571073 4.176593 2.561021 3.033998 4.305466 2.539018 0.000000 3.371311 4.985389 2.807251 5.049128 4.666072 3.954545 1.548060 4.624055 2.528609 2.535310 6.163893 4.765948 0.000000 4.259048 4.244503 3.216628 3.262493 4.687530 3.392670 1.565412 4.806728 2.498111 2.526923 5.814552 5.435108 2.542982 0.000000 5.783918 1.397937 3.159282 1.252379 3.731651 2.458521 4.200657 4.951459 3.036304 5.015505 3.942987 4.381117 5.362343 4.081304 0.000000 7.119474 2.391030 4.094465 2.469925 4.796373 3.775546 5.583900 6.178489 4.310806 6.482720 4.740385 5.166967 6.593160 5.448954 1.509900 0.000000 3.555477 2.118196 3.261227 2.549343 2.210833 1.108254 2.790318 2.718213 2.195613 2.819227 2.832257 3.525862 4.271672 3.125218 2.647414 4.089562 0.000000 2.407220 4.589681 5.105777 6.185751 2.177074 3.517960 4.650068 1.104302 4.266713 3.806039 2.725864 2.752039 5.454769 5.881533 5.835530 6.945852 3.753715 0.000000 2.452391 4.060847 4.874150 5.082898 2.203798 2.835253 3.907121 1.106494 3.757391 2.903587 2.674848 3.523167 5.087464 4.779083 5.023641 6.318110 2.538759 1.788488 0.000000 2.459625 4.269613 4.180171 4.278684 3.397661 2.879546 2.222062 2.752062 2.941459 1.105369 4.388674 4.553176 3.512215 2.713279 4.744499 6.244413 2.296667 3.753332 2.388455 0.000000 2.437104 5.525717 4.531755 5.471573 4.550152 4.114632 2.177820 3.756052 3.514889 1.103505 5.813617 5.297814 2.676721 2.852336 5.988756 7.463715 3.843495 4.581507 3.719224 1.784219 0.000000 4.561802 2.985792 5.085151 4.392728 2.219791 2.739203 5.126658 2.776415 4.274375 4.756492 1.106493 3.514937 6.457710 5.702911 3.914856 4.805767 2.587896 3.167527 2.504338 4.143308 5.763640 0.000000 4.486858 3.791532 5.443591 5.728780 2.194338 3.502731 5.765160 2.662120 4.819571 5.339435 1.105906 2.820605 6.821547 6.710989 5.035342 5.756169 3.799733 2.435993 2.918453 5.009371 6.328579 1.791369 0.000000 5.120267 2.425357 4.605642 4.497049 2.202307 2.834036 5.476259 3.461251 4.217775 5.505937 1.101217 2.741606 6.592568 6.194708 3.577628 4.052215 3.293923 3.709592 3.726250 5.182943 6.594506 1.787953 1.790484 0.000000 3.840450 3.920703 4.316378 6.092530 2.186187 3.525760 5.149076 2.851888 4.110134 5.067073 2.704448 1.105892 5.682191 6.454313 5.311591 5.991808 4.369015 2.594511 3.822416 5.274130 6.007004 3.761546 2.535272 2.944970 0.000000 2.943920 3.602463 2.898168 5.411309 2.205182 2.909952 3.717369 2.784279 2.800489 3.927848 3.509649 1.103514 3.990577 5.130890 4.840825 5.720729 3.863370 3.031793 3.833008 4.434489 4.805195 4.384936 3.782882 3.801273 1.790001 0.000000 4.364183 2.641302 3.013276 4.840091 2.192419 2.748209 4.556933 3.518803 3.170429 4.988317 2.855709 1.103146 5.123200 5.651551 3.926427 4.443459 3.803636 3.790979 4.369211 5.212565 6.012541 3.834557 3.299852 2.617165 1.793709 1.786515 0.000000 3.850049 5.924298 3.859138 5.709266 5.555547 4.829592 2.187140 5.300635 3.489586 2.811016 7.029148 5.772822 1.105668 2.738007 6.194989 7.472156 4.960125 6.124050 5.630047 3.766467 2.502517 7.221754 7.666985 7.534187 6.646675 4.990247 6.195336 0.000000 4.307520 5.005016 2.501018 4.969413 5.117994 4.260356 2.191861 5.363151 2.705500 3.497419 6.576477 5.040956 1.101969 2.826591 5.230566 6.293259 4.703554 6.198064 5.881214 4.374210 3.726951 6.929355 7.304148 6.837004 6.017683 4.277359 5.172702 1.796199 0.000000 2.906350 5.230685 3.060732 5.732269 4.482735 4.140767 2.198408 4.328354 2.848016 2.757114 6.036945 4.335036 1.104915 3.514483 5.853998 7.042715 4.611246 4.985203 4.971835 3.826435 2.929590 6.471849 6.544879 6.510144 5.121916 3.406014 4.811553 1.796106 1.785609 0.000000 5.075165 4.397600 3.052170 3.218949 5.250568 3.854195 2.204327 5.604758 2.766236 3.491036 6.373297 5.799343 2.736714 1.103471 4.022503 5.203004 3.779733 6.665328 5.687622 3.771590 3.810674 6.343730 7.323232 6.589741 6.874381 5.462613 5.830031 2.990911 2.570947 3.784340 0.000000 4.556575 5.300858 4.204920 4.234416 5.506166 4.339573 2.193651 5.362471 3.467393 2.712941 6.648693 6.291459 2.814586 1.106104 5.138578 6.511299 3.952874 6.404437 5.238188 2.921364 2.595264 6.469034 7.481575 7.130911 7.260256 5.906401 6.614672 2.555854 3.250353 3.798079 1.793240 0.000000 4.555826 3.826402 3.571655 2.533633 4.494911 3.103809 2.230576 4.697654 2.723118 2.847350 5.375201 5.477003 3.519236 1.103050 3.506838 4.915824 2.553714 5.801354 4.479622 2.593262 3.340707 5.091309 6.330105 5.731378 6.472704 5.392377 5.654923 3.790211 3.807300 4.388849 1.779426 1.800156 0.000000 7.323221 2.810999 3.810090 3.043341 5.137290 4.140062 5.664318 6.566174 4.343977 6.743657 5.295468 5.209233 6.443480 5.612668 2.139549 1.105346 4.656116 7.312753 6.860979 6.680263 7.698169 5.543000 6.269157 4.578940 6.064804 5.630130 4.359306 7.362319 5.982170 6.860569 5.197563 6.693440 5.278226 0.000000 7.317610 2.528159 4.646229 3.277859 4.696979 4.001008 6.182948 6.144924 4.809682 6.921093 4.333756 5.012713 7.229834 6.229770 2.165154 1.101692 4.368286 6.776801 6.301529 6.633000 7.961252 4.454746 5.251373 3.474345 5.676654 5.737085 4.244635 8.161628 7.007239 7.552157 6.102315 7.298333 5.663878 1.780866 0.000000 7.931997 3.313585 4.928067 2.654236 5.713212 4.586558 6.200586 7.011730 5.086502 7.106438 5.586215 6.211844 7.249148 5.802709 2.149565 1.099846 4.695959 7.826506 7.026077 6.781907 8.029110 5.483351 6.617507 4.935753 7.043588 6.749684 5.529791 8.040051 6.924381 7.812919 5.495435 6.799761 5.168670 1.793407 1.809859 0.000000 0.6225135 0.4300809 0.3117340 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= 205 205 205 205 206 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 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= 9870 NPrTT= 48600 LenC2= 9247 LenP2D= 30003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.53D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1091.56672929128 -1091.56986372408 -0.003134432809 -1091.88386570061 -0.314001976524 -1091.87431474315 0.009550957460 -1091.99876806031 -0.124453317162 -1092.01638557530 -0.017617514994 -1092.01753722833 -0.001151653023 -1092.01780978947 -0.000272561139 -1092.01782139149 -0.000011602028 -1092.01807926704 -0.000257875549 -1092.01807985233 -0.000000585283 -1092.01807984705 0.000000005279 -1092.01807997713 -0.000000130079 -1092.01807999106 -0.000000013930 -1092.01807999261 -0.000000001556 -1092.01807999274 -0.000000000125 -1092.01807999275 -0.000000000016 -1092.01807999271 0.000000000040 -1092.01807999 18 1.088554409900e+03 -5.369647046895e+03 1.787090216355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38690687e-01 4.82761238e-01 8.11498378e-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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042021381 0.010870055 -0.018176821 -0.001154490 0.013263173 -0.011573886 -0.022226843 -0.006483518 -0.073252968 0.006534460 -0.040608932 0.051455291 -0.002346643 0.005218668 0.006312432 -0.000235649 0.004871006 0.005447737 -0.001802139 -0.009822604 -0.001794750 -0.010172275 0.018867179 0.007784222 0.026534922 -0.000843473 0.068971412 -0.002387484 -0.018123664 0.013792061 -0.006801843 0.001239845 -0.002251360 -0.002318473 -0.005138450 -0.010814249 -0.000694529 -0.000799923 -0.007418557 -0.007975047 -0.004774925 0.006254041 -0.010020082 0.030302121 -0.038438008 -0.019566453 0.001391825 -0.008809939 0.003025674 0.002224695 -0.005110881 -0.002059671 -0.003399551 -0.000998175 -0.000486380 -0.003274778 0.001291021 -0.001526894 0.004356034 0.000342280 -0.002679454 0.000733901 -0.002144221 0.001055151 -0.002980413 0.008356138 0.004391231 0.005885294 -0.001070781 -0.002359535 0.000353414 -0.001769200 0.002329069 0.008535186 0.002419605 0.003051174 -0.001117257 0.000114478 -0.002707315 0.000567882 0.000202282 0.003656529 -0.004769043 0.005795205 -0.002630233 -0.000902643 -0.000895814 0.003058888 0.004339480 -0.001688915 -0.002214853 -0.002686601 -0.003821230 0.006410342 -0.003866378 0.003140793 -0.000174437 0.001008391 0.001110457 0.000028525 -0.002240603 0.001694013 0.003310217 -0.001044060 0.002546965 -0.000866840 -0.001151331 0.002999323 0.073252968 0.014730696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1092.04048529422 -1092.04050190172 -0.000016607507 -1092.04050179986 0.000000101859 -1092.04050193975 -0.000000139880 -1092.04050194978 -0.000000010037 -1092.04050195096 -0.000000001180 -1092.04050195098 -0.000000000018 -1092.04050195103 -0.000000000045 -1092.04050195 8 1.087516286834e+03 -5.311154308240e+03 1.758518799344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.079683 -18.810084 -18.765707 -18.763309 -10.035929 -9.995336 -9.975492 -9.939496 -9.933234 -9.932323 -9.931629 -9.910571 -9.893488 -9.889909 -9.880750 -9.880548 -7.680623 -5.703828 -5.699266 -5.689678 -1.015680 -0.961727 -0.934836 -0.778755 -0.752462 -0.709071 -0.689052 -0.652735 -0.628631 -0.622765 -0.617786 -0.574507 -0.557747 -0.519106 -0.499511 -0.467587 -0.447560 -0.438879 -0.428049 -0.417104 -0.409188 -0.402693 -0.398858 -0.390683 -0.383521 -0.372186 -0.366485 -0.364064 -0.350460 -0.343661 -0.340405 -0.338063 -0.327856 -0.323312 -0.320661 -0.315531 -0.313099 -0.304248 -0.300333 -0.291803 -0.290132 -0.267085 -0.263142 -0.233665 -0.206275 -0.195862 -0.078398 -0.049269 0.004826 0.016411 0.048153 0.062781 0.095509 0.100017 0.102917 0.109755 0.110683 0.114802 0.117540 0.124424 0.130618 0.132676 0.137050 0.147744 0.154729 0.157506 0.161356 0.168021 0.170128 0.171492 0.177559 0.181000 0.186186 0.190311 0.199251 0.203652 0.207734 0.214730 0.218859 0.221188 0.238328 0.240858 0.255630 0.258280 0.262775 0.266810 0.274364 0.283999 0.291375 0.306096 0.307909 0.310742 0.332938 0.336510 0.347065 0.358264 0.361757 0.371559 0.382017 0.392942 0.396272 0.403086 0.408908 0.412934 0.434949 0.442061 0.444348 0.467860 0.482975 0.495878 0.503557 0.518902 0.529916 0.545385 0.552983 0.558040 0.568786 0.576874 0.616391 0.640273 0.653784 0.673955 0.689317 0.720597 0.740674 0.745965 0.765987 0.801565 0.812461 0.841120 0.848765 0.886400 0.899626 0.902703 0.922169 0.937413 0.954619 0.966393 0.977306 1.000316 1.019832 1.035959 1.044097 1.068072 1.072399 1.082534 1.095963 1.110689 1.114783 1.128472 1.152963 1.159381 1.162645 1.174033 1.181250 1.194972 1.210053 1.237067 1.261568 1.291181 1.299645 1.341990 1.368502 1.386131 1.448519 1.658967 1.752394 1.784347 5.159213 5.187443 5.256932 7.483043 22.373894 22.429050 22.514505 22.561937 22.605104 22.606902 22.631165 22.636421 22.648629 22.662153 22.687759 22.702477 41.523740 41.533781 41.576296 191.730534 121.096137 29.115054 29.116833 29.116078 15.957636 15.955170 15.957797 15.960031 15.956664 15.956669 15.958476 15.954766 15.956160 15.956113 15.955828 15.956133 18.392889 17.453355 17.460328 17.472894 2.458621 2.644607 2.827052 1.467667 1.412329 1.711618 1.635042 1.533747 1.421411 1.333321 1.360877 1.695364 1.800945 1.754513 1.422811 1.322535 1.563870 1.306885 1.473632 1.274073 1.249439 1.183897 1.560131 1.177175 1.262435 1.656871 1.169760 1.249981 1.249515 1.146134 1.581825 1.232455 1.546020 1.356268 1.403145 1.316067 1.404112 1.529169 1.431186 1.528821 1.647850 2.003781 2.151234 2.432278 2.264904 1.897760 2.091124 2.275159 1.913776 2.120623 2.187956 1.279132 1.207269 1.340004 1.137276 1.327520 1.278400 1.270635 1.228743 1.300235 1.300864 1.165855 1.397791 1.216097 1.232524 1.136248 1.312176 1.348340 1.235937 1.197441 1.250407 1.290045 1.173837 1.525073 1.390069 1.138305 1.546495 1.582397 1.442112 1.409310 1.641381 1.485482 1.557676 1.300696 1.272823 1.595472 1.358416 1.503961 1.504078 1.692798 1.637956 1.433982 1.530614 1.446706 1.710186 2.136901 2.463542 2.428657 2.142160 1.966382 1.518029 2.279092 1.817876 2.604521 2.071535 2.094670 2.123299 2.460753 2.464476 3.124891 2.190130 2.061404 2.131968 2.279155 1.990454 2.494816 2.245984 2.081455 2.211657 2.466313 2.489496 2.551024 2.271685 2.345844 2.404832 2.445495 2.460258 2.582924 2.903518 2.638546 2.691334 2.878342 2.897592 2.926015 2.844417 2.955229 3.009429 3.005510 3.111570 3.040043 2.909452 2.821767 2.890333 2.758942 2.815939 2.693990 2.833087 2.787367 2.766844 2.683861 2.728464 2.699120 2.665360 2.723620 2.651734 2.767603 2.657447 2.885246 2.781121 2.781824 2.834882 2.904368 3.121336 3.286851 3.343945 5.158869 5.265014 5.242400 13.890416 13.846356 13.872588 29.756672 57.406611 57.415605 57.409248 57.392637 57.393440 57.388900 57.397979 57.395347 57.396214 57.398194 57.385944 57.390443 105.844736 105.846543 105.840579 495.273268 1.087516286834D+03 PT6714.100S 2018-04-15T09:22:56.000+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 S O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.243401 -0.269051 -0.115533 -0.225163 0.343838 -0.151895 0.270638 -0.804286 0.102029 -0.803127 -0.756074 -0.745825 -0.742675 -0.775445 0.304500 -0.783464 0.254579 0.272309 0.263032 0.265960 0.281656 0.214257 0.223080 0.247338 0.208490 0.258518 0.248676 0.211996 0.242752 0.233465 0.229628 0.223112 0.269358 0.251220 0.264189 0.244514 0.00000 -9.99534 -9.97549 -9.93950 -9.93323 -9.93232 -9.93163 -9.91057 -9.89349 -9.88991 -9.88075 -9.88055 -7.68062 -5.70383 -5.69927 -5.68968 -1.01568 -0.96173 -0.93484 -0.77875 -0.75246 -0.70907 -0.68905 -0.65273 -0.62863 -0.62277 -0.61779 -0.57451 -0.55775 -0.51911 -0.49951 -0.46759 -0.44756 -0.43888 -0.42805 -0.41710 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0.50777 0.24325 0.50801 0.26014 0.50846 0.25414 0.50958 0.27760 0.50869 0.23968 0.50052 0.23716 0.50467 0.25066 0.50510 0.25121 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.185431 -0.271323 -0.181689 -0.249942 0.317683 -0.129585 0.206099 -0.772569 0.181167 -0.747279 -0.719301 -0.722933 -0.710766 -0.712943 0.314191 -0.764129 0.242804 0.260893 0.253832 0.249435 0.264851 0.213131 0.211778 0.251085 0.203298 0.242818 0.246681 0.203923 0.248979 0.231848 0.237398 0.212818 0.251627 0.262318 0.244677 0.243692 0.00000 -2.16385050e-01 6.67718201e-01 7.30723053e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5500 1.6972 1.8573 2.5754 -102.9139 -100.5250 -109.2486 -6.3455 3.7587 0.5297 1.3153 3.7042 -5.0195 -6.3455 3.7587 0.5297 -146.1034 -12.6166 -4.4784 -4.3193 -16.1405 -13.4384 -17.5503 -1.0004 -6.1052 -9.0962 -2624.9427 -1827.0023 -625.0814 -38.7444 31.1878 31.0428 -0.7143 25.0787 2.6541 -755.5592 -566.0180 -427.8287 3.1478 23.2287 -3.9847 0 -1092.040502 9.367E-9 8.172E-6 0.9778828,2.7539714,-3.7318542,-4.71775,2.794478,0.3938458 C01 [X(C12H20O3S1)] -0.2163851 0.6677182 0.7307231 @ -0.000002407 0.000009299 -0.000001775 0.000015103 0.000004129 0.000000032 -0.000012972 -0.000002520 -0.000015776 0.000007173 -0.000017800 0.000022769 -0.000010734 0.000008435 -0.000000082 -0.000006535 0.000009328 0.000012135 0.000016947 0.000010013 -0.000017537 0.000013246 -0.000015269 -0.000000893 -0.000000365 -0.000001158 0.000016357 0.000000619 -0.000001662 -0.000011802 0.000002127 0.000001028 0.000007081 -0.000004917 -0.000000591 0.000007280 -0.000003391 0.000002725 -0.000013507 -0.000010431 -0.000006929 0.000002496 -0.000008578 0.000001752 -0.000019123 -0.000007803 0.000002255 0.000007132 0.000003003 -0.000003567 -0.000000854 0.000001185 -0.000001041 -0.000001775 -0.000001786 -0.000003690 0.000000719 0.000007697 -0.000003636 -0.000006162 0.000006842 0.000000084 -0.000012696 0.000003309 -0.000004133 0.000009049 0.000001544 -0.000000369 0.000008080 -0.000000375 -0.000000183 0.000011077 -0.000005110 0.000005398 0.000004669 -0.000003902 0.000003280 0.000000400 -0.000006951 0.000004257 0.000005604 -0.000001167 0.000000193 -0.000012786 -0.000006410 0.000003994 -0.000008526 -0.000000556 0.000006170 -0.000008244 0.000006399 0.000000310 -0.000014613 0.000007361 -0.000002719 -0.000009769 0.000005576 -0.000000713 -0.000005278 -0.000000043 -0.000005257 0.000014081 -0.000003059 -0.000001983 0.000019900 -0.000000638 0.000000568 0.000012338 224.19159999999988 AuxInfo=1/0/N:16,13,14,11,12,10,8,15,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,13.1,14.1/rA:36SOO1O1CCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s1s5;s3s6s7;s1s7;s5;s5;s7;s7;s2s4;s15;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000287569 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H20O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.19159999999988 0 1 AuxInfo=1/0/N:16,13,14,11,12,10,8,15,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,13.1,14.1/rA:36SOO1O1CCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s1s5;s3s6s7;s1s7;s5;s5;s7;s7;s2s4;s15;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10508.inp" -scrdir="/scratch/" chk=000287569-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287569 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000328 0.000061 0.030716 0.009813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.828246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.0787214213 208 476 208 66 66 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 0 224.19159999999988 AuxInfo=1/0/N:16,13,14,11,12,10,8,15,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,13.1,14.1/rA:36SOO1O1CCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s1s5;s3s6s7;s1s7;s5;s5;s7;s7;s2s4;s15;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.805394 0.000000 4.154426 2.707421 0.000000 5.774315 2.328847 3.417597 0.000000 2.944196 2.430618 3.372765 4.254999 0.000000 3.377642 1.488567 2.434208 2.764433 1.571333 0.000000 2.880938 3.848711 2.445135 3.804803 3.634582 2.692638 0.000000 1.887297 3.804304 4.276243 5.182266 1.552308 2.564601 3.651028 0.000000 3.227330 2.461767 1.256197 3.067579 2.654148 1.561236 1.550279 3.306574 0.000000 1.894403 4.456395 3.697639 4.628121 3.483755 3.022829 1.545091 2.861990 2.573287 0.000000 4.264531 2.734388 4.609526 4.626347 1.558513 2.535638 5.002644 2.483021 3.967080 4.761322 0.000000 3.403503 3.022502 3.228643 5.107912 1.547340 2.571074 4.176594 2.561021 3.033998 4.305467 2.539018 0.000000 3.371311 4.985388 2.807252 5.049128 4.666072 3.954545 1.548060 4.624054 2.528609 2.535309 6.163893 4.765948 0.000000 4.259048 4.244502 3.216628 3.262493 4.687530 3.392669 1.565412 4.806727 2.498110 2.526922 5.814551 5.435108 2.542982 0.000000 5.783918 1.397937 3.159282 1.252380 3.731652 2.458521 4.200658 4.951459 3.036305 5.015506 3.942987 4.381117 5.362344 4.081304 0.000000 7.119474 2.391030 4.094465 2.469926 4.796373 3.775546 5.583900 6.178488 4.310806 6.482719 4.740384 5.166966 6.593160 5.448954 1.509899 0.000000 3.555478 2.118196 3.261227 2.549342 2.210834 1.108254 2.790319 2.718213 2.195613 2.819227 2.832257 3.525863 4.271672 3.125217 2.647414 4.089561 0.000000 2.407220 4.589681 5.105777 6.185751 2.177074 3.517960 4.650069 1.104303 4.266713 3.806039 2.725864 2.752040 5.454769 5.881533 5.835530 6.945852 3.753716 0.000000 2.452392 4.060847 4.874150 5.082898 2.203798 2.835253 3.907121 1.106495 3.757391 2.903588 2.674848 3.523168 5.087464 4.779083 5.023641 6.318109 2.538759 1.788488 0.000000 2.459625 4.269613 4.180170 4.278684 3.397661 2.879546 2.222062 2.752062 2.941458 1.105369 4.388674 4.553176 3.512214 2.713279 4.744499 6.244413 2.296667 3.753332 2.388455 0.000000 2.437104 5.525717 4.531755 5.471573 4.550152 4.114632 2.177820 3.756052 3.514889 1.103505 5.813617 5.297815 2.676721 2.852337 5.988757 7.463715 3.843495 4.581507 3.719225 1.784218 0.000000 4.561802 2.985791 5.085151 4.392728 2.219790 2.739202 5.126657 2.776414 4.274375 4.756492 1.106493 3.514937 6.457710 5.702910 3.914856 4.805767 2.587896 3.167526 2.504338 4.143308 5.763640 0.000000 4.486859 3.791532 5.443591 5.728781 2.194338 3.502732 5.765161 2.662120 4.819572 5.339436 1.105906 2.820606 6.821547 6.710989 5.035342 5.756169 3.799733 2.435994 2.918454 5.009372 6.328580 1.791369 0.000000 5.120268 2.425357 4.605642 4.497049 2.202307 2.834036 5.476259 3.461251 4.217775 5.505937 1.101217 2.741606 6.592568 6.194707 3.577628 4.052215 3.293924 3.709593 3.726251 5.182943 6.594507 1.787953 1.790485 0.000000 3.840451 3.920703 4.316378 6.092530 2.186187 3.525760 5.149077 2.851888 4.110134 5.067073 2.704448 1.105892 5.682191 6.454314 5.311592 5.991808 4.369016 2.594511 3.822417 5.274131 6.007005 3.761546 2.535272 2.944970 0.000000 2.943920 3.602462 2.898167 5.411309 2.205182 2.909952 3.717369 2.784278 2.800489 3.927848 3.509649 1.103514 3.990577 5.130889 4.840824 5.720728 3.863371 3.031793 3.833008 4.434489 4.805196 4.384935 3.782882 3.801273 1.790001 0.000000 4.364183 2.641302 3.013275 4.840091 2.192419 2.748209 4.556933 3.518803 3.170429 4.988316 2.855709 1.103146 5.123200 5.651551 3.926427 4.443458 3.803636 3.790980 4.369211 5.212565 6.012541 3.834557 3.299853 2.617165 1.793710 1.786514 0.000000 3.850049 5.924298 3.859139 5.709266 5.555548 4.829592 2.187140 5.300635 3.489586 2.811016 7.029148 5.772823 1.105667 2.738008 6.194990 7.472156 4.960126 6.124050 5.630047 3.766467 2.502516 7.221754 7.666985 7.534187 6.646676 4.990247 6.195336 0.000000 4.307520 5.005015 2.501017 4.969413 5.117995 4.260356 2.191861 5.363151 2.705500 3.497418 6.576476 5.040956 1.101970 2.826591 5.230567 6.293259 4.703554 6.198064 5.881215 4.374210 3.726951 6.929355 7.304148 6.837003 6.017683 4.277359 5.172702 1.796200 0.000000 2.906350 5.230685 3.060731 5.732269 4.482735 4.140767 2.198409 4.328354 2.848015 2.757113 6.036944 4.335036 1.104915 3.514483 5.853998 7.042715 4.611246 4.985203 4.971836 3.826435 2.929590 6.471848 6.544879 6.510143 5.121917 3.406014 4.811553 1.796106 1.785608 0.000000 5.075165 4.397599 3.052169 3.218948 5.250568 3.854195 2.204327 5.604757 2.766235 3.491035 6.373297 5.799343 2.736714 1.103472 4.022503 5.203003 3.779733 6.665327 5.687622 3.771590 3.810674 6.343729 7.323232 6.589740 6.874381 5.462613 5.830030 2.990912 2.570947 3.784339 0.000000 4.556575 5.300858 4.204920 4.234416 5.506167 4.339573 2.193651 5.362471 3.467393 2.712941 6.648693 6.291461 2.814586 1.106105 5.138579 6.511299 3.952875 6.404437 5.238188 2.921364 2.595264 6.469034 7.481576 7.130911 7.260257 5.906401 6.614672 2.555855 3.250354 3.798079 1.793241 0.000000 4.555827 3.826402 3.571654 2.533632 4.494911 3.103808 2.230575 4.697654 2.723118 2.847350 5.375201 5.477003 3.519235 1.103049 3.506839 4.915823 2.553714 5.801354 4.479623 2.593262 3.340708 5.091308 6.330105 5.731378 6.472704 5.392377 5.654923 3.790211 3.807299 4.388849 1.779426 1.800157 0.000000 7.323221 2.811000 3.810090 3.043342 5.137291 4.140062 5.664318 6.566174 4.343977 6.743657 5.295468 5.209233 6.443480 5.612668 2.139549 1.105347 4.656116 7.312754 6.860979 6.680264 7.698170 5.543000 6.269158 4.578940 6.064804 5.630129 4.359306 7.362319 5.982169 6.860568 5.197563 6.693441 5.278226 0.000000 7.317611 2.528159 4.646230 3.277860 4.696980 4.001009 6.182949 6.144924 4.809682 6.921094 4.333756 5.012714 7.229835 6.229770 2.165154 1.101693 4.368286 6.776802 6.301530 6.633000 7.961253 4.454746 5.251373 3.474345 5.676655 5.737084 4.244635 8.161629 7.007240 7.552157 6.102315 7.298334 5.663878 1.780867 0.000000 7.931997 3.313585 4.928066 2.654237 5.713212 4.586558 6.200586 7.011729 5.086502 7.106438 5.586215 6.211844 7.249148 5.802709 2.149564 1.099846 4.695959 7.826506 7.026077 6.781908 8.029110 5.483351 6.617507 4.935753 7.043588 6.749683 5.529790 8.040051 6.924380 7.812918 5.495434 6.799761 5.168670 1.793406 1.809859 0.000000 C12H20O3S 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 0 224.19159999999988 AuxInfo=1/0/N:16,13,14,11,12,10,8,15,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,13.1,14.1/rA:36SOO1O1CCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s1s5;s3s6s7;s1s7;s5;s5;s7;s7;s2s4;s15;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6225135 0.4300809 0.3117340 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= 9870 NPrTT= 48600 LenC2= 9247 LenP2D= 30003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.53D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1091.59694679390 -1091.53608876971 0.060858024185 -1091.87132530357 -0.335236533862 -1091.73069431575 0.140630987823 -1092.00270408203 -0.272009766283 -1092.03867036258 -0.035966280549 -1092.03987472129 -0.001204358704 -1092.04044000912 -0.000565287833 -1092.04045255324 -0.000012544120 -1092.04051320360 -0.000060650355 -1092.04051338486 -0.000000181263 -1092.04051339493 -0.000000010075 -1092.04051368829 -0.000000293353 -1092.04051372933 -0.000000041047 -1092.04051373022 -0.000000000885 -1092.04051373034 -0.000000000118 -1092.04051373032 0.000000000014 -1092.04051373033 -0.000000000004 -1092.04051373 18 1.087516186843e+03 -5.311154208774e+03 1.758518786779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812806. 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= 21736 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= 9.37D-15 1.00D-09 XBig12= 1.89D+02 3.83D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.37D-15 1.00D-09 XBig12= 6.71D+01 2.31D+00. 108 vectors produced by pass 2 Test12= 9.37D-15 1.00D-09 XBig12= 1.33D-01 3.88D-02. 108 vectors produced by pass 3 Test12= 9.37D-15 1.00D-09 XBig12= 5.73D-05 7.10D-04. 59 vectors produced by pass 4 Test12= 9.37D-15 1.00D-09 XBig12= 3.31D-09 4.91D-06. 3 vectors produced by pass 5 Test12= 9.37D-15 1.00D-09 XBig12= 2.11D-13 4.11D-08. 1 vectors produced by pass 6 Test12= 9.37D-15 1.00D-09 XBig12= 1.34D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 495 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.173 3.376 165.052 1.667 3.488 125.942 255.899 1.990 279.774 6.825 17.292 242.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2710S 2018-04-15T09:34:22.000+02:00 -88.07967 -18.81010 -18.76570 -18.76332 -10.03593 -9.99535 -9.97550 -9.93949 -9.93322 -9.93232 -9.93164 -9.91057 -9.89349 -9.88991 -9.88075 -9.88055 -7.68061 -5.70382 -5.69926 -5.68967 -1.01568 -0.96173 -0.93484 -0.77875 -0.75246 -0.70907 -0.68905 -0.65274 -0.62863 -0.62276 -0.61779 -0.57451 -0.55775 -0.51911 -0.49951 -0.46759 -0.44756 -0.43888 -0.42805 -0.41710 -0.40919 -0.40270 -0.39886 -0.39068 -0.38352 -0.37219 -0.36649 -0.36406 -0.35046 -0.34366 -0.34041 -0.33806 -0.32786 -0.32331 -0.32066 -0.31553 -0.31310 -0.30425 -0.30033 -0.29180 -0.29013 -0.26709 -0.26314 -0.23366 -0.20628 -0.19586 -0.07841 -0.04927 0.00483 0.01641 0.04813 0.06278 0.09551 0.10002 0.10292 0.10975 0.11068 0.11480 0.11754 0.12442 0.13061 0.13267 0.13705 0.14774 0.15473 0.15750 0.16136 0.16802 0.17012 0.17149 0.17756 0.18100 0.18619 0.19031 0.19925 0.20365 0.20773 0.21473 0.21886 0.22118 0.23833 0.24086 0.25563 0.25828 0.26278 0.26680 0.27437 0.28400 0.29138 0.30609 0.30791 0.31074 0.33292 0.33652 0.34706 0.35826 0.36175 0.37155 0.38202 0.39295 0.39627 0.40309 0.40894 0.41294 0.43494 0.44204 0.44433 0.46786 0.48297 0.49587 0.50355 0.51889 0.52990 0.54539 0.55298 0.55806 0.56877 0.57686 0.61639 0.64026 0.65377 0.67396 0.68932 0.72060 0.74069 0.74597 0.76601 0.80155 0.81246 0.84112 0.84875 0.88639 0.89963 0.90270 0.92216 0.93742 0.95461 0.96639 0.97730 1.00032 1.01983 1.03596 1.04409 1.06808 1.07240 1.08254 1.09596 1.11068 1.11478 1.12847 1.15296 1.15939 1.16265 1.17403 1.18125 1.19497 1.21005 1.23707 1.26157 1.29118 1.29965 1.34198 1.36851 1.38614 1.44852 1.65896 1.75239 1.78433 5.15922 5.18746 5.25694 7.48306 22.37389 22.42904 22.51451 22.56193 22.60510 22.60690 22.63117 22.63642 22.64863 22.66215 22.68776 22.70247 41.52374 41.53377 41.57628 191.73055 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.185538 -0.271360 -0.181637 -0.249968 0.317767 -0.129625 0.206308 -0.772503 0.180915 -0.747311 -0.719301 -0.722916 -0.710770 -0.713083 0.314245 -0.764183 0.242822 0.260863 0.253791 0.249412 0.264831 0.213126 0.211783 0.251096 0.203285 0.242827 0.246673 0.203917 0.248991 0.231856 0.237434 0.212838 0.251635 0.262318 0.244687 0.243701 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 S O O O C C C C C C C C C C C C 0.185538 -0.271360 -0.181637 -0.249968 0.317767 0.113198 0.206308 -0.257849 0.180915 -0.233069 -0.043297 -0.030131 -0.026006 -0.011177 0.314245 -0.013477 0.00000 2.68396343e-01 6.50877277e-01 -7.28697118e-01 1.64173380e+02 3.37565931e+00 1.65051936e+02 1.66684210e+00 3.48842313e+00 1.25942011e+02 -12.7319 -7.1597 -0.0015 -0.0009 0.0015 11.9471 34.5679 54.2379 68.5798 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 34.3327 54.1923 68.5660 81.6713 89.1850 129.5106 138.0906 177.4250 186.7331 191.7743 208.8340 218.2238 229.5039 245.3006 263.0078 268.6691 284.0945 300.8379 316.1953 339.3228 347.9665 366.4310 400.1013 413.1244 439.7278 459.6852 530.0356 555.5995 567.7097 622.3416 660.3875 691.4817 719.5985 788.4279 796.7492 829.9664 849.5197 865.4310 897.9177 918.3570 934.7591 944.6385 947.2058 959.5935 972.8394 997.9472 1007.8128 1011.0286 1040.4799 1042.1055 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1.0891 1.0840 1.0604 1.0532 1.0506 1.0521 1.0532 1.0504 1.0534 1.0523 1.0627 1.0595 9.6832 9.5652 1.0372 1.0353 1.0363 1.0370 1.0632 1.0779 1.0379 1.0611 1.0999 1.1026 1.1013 1.1020 1.0995 1.0996 1.0951 1.0997 1.1005 1.0988 1.0977 1.1020 0.0033 0.0072 0.0051 0.0070 0.0203 0.0349 0.0434 0.0803 0.0389 0.0273 0.0411 0.0576 0.0402 0.0814 0.0759 0.0591 0.1404 0.1486 0.2102 0.2317 0.2001 0.2870 0.2406 0.3094 0.3234 0.3593 0.5871 0.6558 0.7013 1.2165 1.4595 1.2478 1.6095 1.1567 1.5552 0.8827 1.0961 2.3661 0.9043 0.9868 1.0170 0.8078 1.0393 1.1777 1.2688 1.0638 0.7918 0.8843 1.5332 1.0606 1.0843 1.4245 1.4258 1.1939 1.7633 3.0585 3.1142 1.4665 1.3562 1.5252 1.5497 1.6967 1.4194 1.3108 1.3253 1.3968 1.3506 1.3678 1.3000 1.3157 1.3188 1.3109 1.3146 1.3223 1.3321 1.3347 1.3483 1.3560 1.3855 1.3875 14.8633 15.2609 5.4210 5.4322 5.4460 5.4523 5.6249 5.7227 5.5284 5.6594 6.0916 6.1513 6.1562 6.1652 6.1545 6.1658 6.1977 6.2291 6.2405 6.2487 6.2499 6.4078 0.9631 0.7233 3.3635 3.9307 2.1131 1.6526 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