Gaussian 09 GINC-KIMIK2029 CBGUSER 000099799 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 319.6567999999998 0 1 AuxInfo=1/0/N:15,14,13,12,20,18,19,21,11,17,10,16,1,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1,20.1,21.3/rA:34ClS3O1O1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s6s7;s2;s1s10;s10;s11;s12;s13s14;s2;s8s16;s16;s17;s18;s9s19s20;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8943.inp" -scrdir="/scratch/" chk=000099799.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000099799 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 4 5 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 11 3 10 16 8 8 9 9 17 21 11 12 22 13 23 14 24 25 15 26 27 15 28 29 30 31 17 18 19 20 32 21 33 21 34 1.8016 1.4911 1.8422 1.8012 1.2532 1.2531 1.2548 1.2547 1.4234 1.42 1.5365 1.5336 1.0958 1.5336 1.0901 1.5281 1.0978 1.0966 1.5272 1.0967 1.0969 1.5243 1.0961 1.0966 1.096 1.0964 1.3952 1.3953 1.395 1.3948 1.0865 1.3949 1.0875 1.3947 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 4 4 5 6 6 7 2 2 2 11 11 12 1 1 1 10 10 13 10 10 10 14 14 24 11 11 11 15 15 26 12 12 12 15 15 28 13 13 13 14 14 30 2 2 17 8 8 16 16 16 20 17 17 21 18 18 21 9 9 19 2 2 2 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 16 16 5 17 17 7 21 21 11 12 22 12 22 22 10 13 23 13 23 23 14 24 25 24 25 25 15 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 17 18 18 16 19 19 20 32 32 21 33 33 21 34 34 19 20 20 106.1361 106.8501 96.1791 122.3043 118.8515 118.8441 122.0314 118.9824 118.9862 111.3368 110.1402 105.5281 113.4352 109.7627 106.2114 109.1251 109.1248 103.3378 113.356 113.3266 108.0456 113.4044 108.7276 111.0968 108.0608 109.2882 105.946 113.1809 108.9562 110.5104 108.4029 109.502 106.0136 111.9377 109.452 109.7681 109.4983 109.4273 106.6127 111.7159 109.399 110.0536 109.4429 109.5363 106.5556 121.8482 118.1964 119.9554 121.6585 118.3274 120.0141 120.0274 121.8093 118.1468 120.0001 120.3718 119.6281 119.9978 117.9808 122.0206 120.0249 119.9699 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 3 16 16 16 3 3 10 10 4 4 5 5 6 6 7 7 2 2 2 12 12 12 22 22 22 2 2 2 11 11 11 22 22 22 1 1 1 10 10 10 23 23 23 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 2 2 18 18 2 2 17 17 8 8 16 16 16 16 32 32 17 17 33 33 18 18 34 34 2 2 2 2 2 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 10 10 10 16 16 16 16 17 17 17 17 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 12 22 11 12 22 17 18 17 18 16 19 16 19 19 20 19 20 1 13 23 1 13 23 1 13 23 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 15 28 29 15 28 29 15 28 29 14 30 31 14 30 31 14 30 31 13 30 31 13 30 31 13 30 31 8 19 8 19 20 32 20 32 21 33 21 33 21 34 21 34 9 20 9 20 9 19 9 19 167.2099 -66.0601 48.1781 57.6469 -175.6231 -61.3849 131.14 -48.9573 -119.9019 60.0008 -179.9345 0.0016 0.0421 179.9782 179.9622 -0.0042 -0.0519 179.9816 -158.9321 79.2339 -44.3852 76.1633 -45.6708 -169.2899 -42.4611 -164.2952 72.0857 -77.7603 162.0116 45.7977 47.786 -72.4421 171.344 168.4374 48.2093 -68.0047 -73.0882 166.2351 50.1366 48.746 -71.9306 171.9708 175.21 54.5334 -61.5652 -52.3948 -173.9866 69.3259 68.211 -53.3808 -170.0683 -176.9371 61.4712 -55.2163 -53.2895 -174.6289 68.6188 67.7005 -53.6388 -170.3911 -177.069 61.5917 -55.1606 54.7792 176.0931 -67.4264 176.3443 -62.3418 54.1386 -67.1371 54.1768 170.6572 -0.1685 179.8964 179.9304 -0.0046 -179.8984 1.6071 0.0063 -178.4882 -179.9362 0.0747 0.001 -179.9881 -0.0043 -179.7019 178.5448 -1.1528 -179.9654 0.001 0.0238 179.9902 179.9671 0.0007 -0.3479 179.6857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64739 LenC2= 11175 LenP2D= 35019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.54D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00502 0.00506 0.00691 0.00989 0.01341 0.01447 0.01673 0.01751 0.01948 0.01969 0.02073 0.02149 0.02156 0.02158 0.02184 0.02208 0.02831 0.03764 0.03896 0.04148 0.04651 0.04884 0.04957 0.05203 0.05672 0.05867 0.06007 0.06470 0.07331 0.07828 0.08092 0.08294 0.08423 0.08447 0.08587 0.09067 0.09698 0.10514 0.10839 0.12064 0.12188 0.13639 0.15178 0.15567 0.15945 0.16002 0.17123 0.18270 0.19686 0.20590 0.21656 0.22141 0.22573 0.23622 0.24619 0.24936 0.25018 0.25063 0.25327 0.26315 0.26647 0.27731 0.28436 0.28708 0.29438 0.29576 0.31321 0.32291 0.33878 0.33972 0.34056 0.34093 0.34119 0.34156 0.34218 0.34459 0.34965 0.35066 0.35132 0.35211 0.35693 0.39468 0.40670 0.42091 0.43120 0.45582 0.46291 0.46547 0.47223 0.57865 0.69976 0.77773 0.81104 0.81536 0.81985 RFO step: Lambda=-4.66159943D-07. 1 2 3 0.00217693 0.00000230 0.00000000 0.00000146 0.00000049 0.00000049 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 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.67175 3.14778 3.95863 3.64303 2.42514 2.45267 2.43551 2.43451 2.79856 2.81636 2.88172 2.88485 2.07980 2.89140 2.07649 2.92858 2.09603 2.09235 2.91916 2.10208 2.08647 2.92039 2.08985 2.08962 2.08945 2.09168 2.67252 2.65719 2.66486 2.65997 2.07888 2.65523 2.06630 2.67035 2.06596 1.82677 1.75291 1.67123 2.16851 2.07635 2.03830 2.17760 2.05051 2.05508 1.85373 1.85577 1.75474 2.03547 1.94488 1.98836 1.82514 1.89829 1.77368 2.00457 1.95914 1.97973 1.98634 1.85704 1.91465 1.92408 1.90688 1.87106 1.96236 1.87181 1.90756 1.90853 1.94689 1.86252 1.96130 1.89735 1.89632 1.92087 1.92033 1.86491 1.93363 1.91028 1.90306 1.91975 1.92566 1.87027 2.20741 1.98415 2.08805 2.11235 2.05356 2.11725 2.09982 2.04179 2.14150 2.05263 2.11132 2.11923 2.07197 2.12747 2.08373 2.06772 2.07931 2.13614 -2.19305 -0.01396 2.06244 2.30313 -1.80097 0.27543 3.00619 -0.04350 -1.42521 1.80829 -3.01913 0.11484 0.11464 -3.03458 -3.13718 0.00002 0.00637 -3.13961 -2.83516 1.36891 -0.92668 1.38426 -0.69485 -2.99044 -0.93993 -3.01905 0.96855 -1.36881 2.79196 0.77347 0.69384 -1.42858 2.83612 2.99827 0.87585 -1.14263 -1.21084 2.97386 0.96106 0.82697 -1.27152 2.99887 3.11266 1.01418 -0.99862 -0.83456 -2.96513 1.29461 1.25021 -0.88037 -2.90381 -2.98109 1.17151 -0.85193 -0.96778 -3.08770 1.15474 1.10934 -1.01057 -3.05132 -3.11782 1.04545 -0.99530 0.97373 3.08806 -1.13547 3.09090 -1.07795 0.98171 -1.14174 0.97259 3.03225 0.07213 -3.06155 3.11688 -0.01681 3.09111 -0.03728 0.03452 -3.09387 3.14129 -0.00101 -0.00795 3.13294 -0.02695 3.12001 3.10066 -0.03557 -3.13046 0.01567 0.01184 -3.12521 -3.13548 0.00154 0.00088 3.13790 -0.00017 0.00013 0.00000 0.00011 -0.00002 -0.00006 0.00000 0.00001 0.00010 -0.00005 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00002 0.00003 0.00004 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00003 0.00000 0.00005 0.00000 0.00001 0.00000 0.00003 0.00010 -0.00015 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00006 0.00001 -0.00009 0.00006 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00005 -0.00005 -0.00004 0.00006 0.00005 0.00007 0.00006 0.00003 0.00005 -0.00006 -0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00052 0.00010 0.00009 0.00041 -0.00006 -0.00015 -0.00003 -0.00003 0.00004 -0.00010 0.00010 -0.00005 0.00005 0.00002 -0.00009 -0.00002 0.00001 -0.00004 -0.00011 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00006 0.00001 -0.00010 -0.00001 0.00003 -0.00004 0.00001 -0.00004 -0.00001 -0.00018 -0.00018 0.00015 -0.00002 0.00003 -0.00001 -0.00005 0.00003 0.00002 0.00048 -0.00004 -0.00019 -0.00002 0.00005 -0.00024 -0.00002 -0.00013 0.00013 0.00002 0.00004 -0.00004 0.00014 -0.00003 0.00002 -0.00003 -0.00012 0.00002 -0.00007 0.00019 -0.00008 -0.00004 0.00005 -0.00004 -0.00001 -0.00004 0.00006 0.00008 -0.00002 -0.00006 -0.00019 0.00004 0.00010 0.00010 0.00000 -0.00003 0.00031 -0.00016 -0.00015 -0.00004 -0.00011 0.00015 0.00003 -0.00001 -0.00002 -0.00001 -0.00009 0.00010 0.00006 -0.00010 0.00005 0.00000 0.00008 -0.00007 -0.00157 -0.00135 -0.00172 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0.00036 0.00069 0.00079 0.00055 0.00088 0.00085 0.00060 0.00093 0.00035 0.00034 0.00030 0.00055 0.00054 0.00051 0.00049 0.00048 0.00044 -0.00053 -0.00036 -0.00052 -0.00020 -0.00002 -0.00018 -0.00050 -0.00032 -0.00048 -0.00004 -0.00010 0.00024 0.00018 -0.00021 -0.00026 -0.00046 -0.00051 0.00027 -0.00018 0.00033 -0.00012 0.00022 0.00036 0.00027 0.00041 -0.00052 -0.00058 -0.00007 -0.00013 0.00025 0.00032 0.00011 0.00018 -0.00105 0.00036 0.00070 0.00085 -0.00003 -0.00020 0.00002 0.00002 0.00031 -0.00020 -0.00005 0.00009 0.00010 0.00011 -0.00007 0.00013 -0.00005 0.00005 0.00002 0.00008 0.00004 0.00001 0.00004 0.00002 0.00001 0.00003 -0.00001 0.00007 -0.00001 0.00007 0.00003 0.00008 0.00001 -0.00001 0.00002 -0.00042 0.00037 0.00003 -0.00005 0.00004 0.00001 0.00000 -0.00003 0.00002 0.00059 -0.00075 -0.00022 0.00003 0.00019 0.00010 -0.00010 0.00014 0.00034 0.00018 -0.00019 -0.00031 0.00010 0.00007 0.00002 0.00009 -0.00039 0.00015 -0.00005 0.00026 -0.00022 0.00011 0.00009 -0.00018 0.00042 0.00004 -0.00019 0.00001 -0.00005 -0.00026 -0.00023 0.00024 0.00011 0.00002 -0.00003 -0.00010 0.00036 -0.00012 -0.00021 -0.00015 -0.00003 0.00018 0.00006 0.00004 -0.00009 0.00005 -0.00025 0.00019 0.00015 -0.00015 0.00000 0.00010 0.00011 -0.00021 -0.00120 -0.00126 -0.00153 -0.00154 -0.00159 -0.00186 0.00255 0.00229 0.00219 0.00193 -0.00234 -0.00200 -0.00337 -0.00304 0.00100 0.00117 0.00084 0.00101 0.00007 -0.00013 0.00034 0.00058 0.00038 0.00085 0.00021 0.00000 0.00047 -0.00124 -0.00146 -0.00167 -0.00102 -0.00124 -0.00145 -0.00059 -0.00081 -0.00103 0.00022 -0.00005 0.00014 0.00031 0.00003 0.00022 -0.00011 -0.00038 -0.00020 0.00076 0.00045 0.00085 0.00098 0.00067 0.00106 0.00097 0.00066 0.00105 -0.00016 -0.00019 -0.00027 0.00021 0.00017 0.00010 0.00011 0.00007 0.00000 -0.00023 -0.00007 -0.00020 0.00011 0.00027 0.00014 -0.00024 -0.00008 -0.00021 0.00049 0.00014 0.00078 0.00043 -0.00032 -0.00054 -0.00060 -0.00081 -0.00017 -0.00035 0.00017 -0.00001 0.00016 0.00032 0.00039 0.00055 -0.00045 -0.00062 -0.00026 -0.00044 0.00028 0.00046 0.00013 0.00030 3.67071 3.14814 3.95933 3.64388 2.42511 2.45246 2.43554 2.43453 2.79887 2.81616 2.88166 2.88494 2.07990 2.89151 2.07642 2.92870 2.09598 2.09240 2.91918 2.10215 2.08651 2.92040 2.08989 2.08964 2.08946 2.09172 2.67251 2.65726 2.66486 2.66004 2.07892 2.65531 2.06631 2.67034 2.06598 1.82635 1.75328 1.67126 2.16846 2.07639 2.03831 2.17760 2.05049 2.05510 1.85432 1.85502 1.75453 2.03549 1.94507 1.98846 1.82504 1.89843 1.77403 2.00475 1.95895 1.97942 1.98644 1.85711 1.91467 1.92416 1.90649 1.87121 1.96231 1.87207 1.90733 1.90864 1.94698 1.86233 1.96172 1.89739 1.89613 1.92088 1.92028 1.86464 1.93340 1.91052 1.90318 1.91977 1.92563 1.87017 2.20777 1.98402 2.08783 2.11220 2.05353 2.11743 2.09988 2.04182 2.14141 2.05268 2.11108 2.11942 2.07212 2.12732 2.08373 2.06782 2.07942 2.13594 -2.19425 -0.01522 2.06090 2.30159 -1.80256 0.27356 3.00875 -0.04121 -1.42302 1.81021 -3.02147 0.11284 0.11127 -3.03762 -3.13618 0.00119 0.00721 -3.13861 -2.83509 1.36877 -0.92634 1.38484 -0.69448 -2.98959 -0.93973 -3.01905 0.96902 -1.37006 2.79050 0.77180 0.69282 -1.42982 2.83467 2.99768 0.87504 -1.14365 -1.21062 2.97381 0.96120 0.82727 -1.27149 2.99909 3.11255 1.01379 -0.99882 -0.83379 -2.96468 1.29546 1.25119 -0.87970 -2.90275 -2.98012 1.17217 -0.85087 -0.96794 -3.08789 1.15448 1.10955 -1.01040 -3.05121 -3.11772 1.04552 -0.99530 0.97350 3.08799 -1.13567 3.09101 -1.07768 0.98185 -1.14198 0.97251 3.03204 0.07262 -3.06141 3.11766 -0.01638 3.09079 -0.03782 0.03392 -3.09468 3.14113 -0.00135 -0.00778 3.13292 -0.02679 3.12033 3.10105 -0.03501 -3.13091 0.01505 0.01158 -3.12565 -3.13520 0.00200 0.00100 3.13820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000032 0.008804 0.002177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.208493e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 4 5 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 11 3 10 16 8 8 9 9 17 21 11 12 22 13 23 14 24 25 15 26 27 15 28 29 30 31 17 18 19 20 32 21 33 21 34 1.943 1.6657 2.0948 1.9278 1.2833 1.2979 1.2888 1.2883 1.4809 1.4904 1.5249 1.5266 1.1006 1.5301 1.0988 1.5497 1.1092 1.1072 1.5448 1.1124 1.1041 1.5454 1.1059 1.1058 1.1057 1.1069 1.4142 1.4061 1.4102 1.4076 1.1001 1.4051 1.0934 1.4131 1.0933 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 10 4 4 5 6 6 7 2 2 2 11 11 12 1 1 1 10 10 13 10 10 10 14 14 24 11 11 11 15 15 26 12 12 12 15 15 28 13 13 13 14 14 30 2 2 17 8 8 16 16 16 20 17 17 21 18 18 21 9 9 19 2 2 2 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 16 16 5 17 17 7 21 21 11 12 22 12 22 22 10 13 23 13 23 23 14 24 25 24 25 25 15 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 17 18 18 16 19 19 20 32 32 21 33 33 21 34 34 19 20 20 104.6662 100.4343 95.7544 124.2465 118.9659 116.7859 124.7671 117.4856 117.7472 106.2109 106.328 100.5394 116.6236 111.4334 113.9247 104.5729 108.7643 101.6245 114.8535 112.2506 113.4301 113.8088 106.4007 109.7015 110.2414 109.2565 107.2038 112.4349 107.2467 109.2949 109.3507 111.5484 106.7143 112.3741 108.7103 108.6512 110.058 110.0267 106.8512 110.7888 109.4509 109.0376 109.9937 110.3321 107.1587 126.4754 113.6832 119.6364 121.0286 117.6605 121.3094 120.3108 116.9859 122.6988 117.6071 120.9699 121.423 118.7152 121.8953 119.3888 118.4719 119.1356 122.392 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 3 3 16 16 16 3 3 10 10 4 4 5 5 6 6 7 7 2 2 2 12 12 12 22 22 22 2 2 2 11 11 11 22 22 22 1 1 1 10 10 10 23 23 23 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 2 2 18 18 2 2 17 17 8 8 16 16 16 16 32 32 17 17 33 33 18 18 34 2 2 2 2 2 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 10 10 10 16 16 16 16 17 17 17 17 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 12 22 11 12 22 17 18 17 18 16 19 16 19 19 20 19 20 1 13 23 1 13 23 1 13 23 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 15 28 29 15 28 29 15 28 29 14 30 31 14 30 31 14 30 31 13 30 31 13 30 31 13 30 31 8 19 8 19 20 32 20 32 21 33 21 33 21 34 21 34 9 20 9 20 9 19 9 -125.6525 -0.8 118.1689 131.9595 -103.1879 15.7809 172.2421 -2.4923 -81.6585 103.6071 -172.9832 6.5797 6.5685 -173.8687 -179.7473 0.001 0.365 -179.8867 -162.4427 78.4326 -53.0947 79.3125 -39.8122 -171.3394 -53.8541 -172.9788 55.4939 -78.4272 159.9673 44.3167 39.7539 -81.8516 162.4978 171.7882 50.1828 -65.4678 -69.3762 170.3895 55.0649 47.3816 -72.8526 171.8227 178.3423 58.108 -57.2166 -47.8165 -169.8897 74.1759 71.6317 -50.4414 -166.3759 -170.8041 67.1227 -48.8117 -55.4499 -176.9121 66.162 63.5606 -57.9015 -174.8275 -178.6382 59.8996 -57.0263 55.7907 176.9328 -65.0574 177.0957 -61.7622 56.2476 -65.4171 55.7251 173.7349 4.1327 -175.4142 178.5839 -0.9629 177.1075 -2.136 1.9779 -177.2656 179.9829 -0.0576 -0.4555 179.504 -1.5444 178.7633 177.6545 -2.0378 -179.3622 0.8981 0.6785 -179.0612 -179.65 0.0881 0.0502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.6567999999998 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5.311295 4.795366 6.253370 5.794092 6.430246 2.449410 3.970103 0.000000 4.425058 2.885027 2.475424 6.512827 4.913720 7.087049 7.690526 5.296351 6.764797 2.167047 3.511223 1.107223 3.954678 2.181610 3.514219 3.440731 4.602640 3.425274 5.520003 4.550917 5.462160 2.594695 4.321638 1.784008 0.000000 3.813390 3.116988 3.722771 6.506270 4.224946 9.901243 9.826598 5.397219 9.202335 2.903523 2.141894 3.389366 1.112372 2.810564 2.182287 4.941016 5.707941 5.840856 7.100568 7.200029 7.718095 3.901576 2.507715 4.156138 4.131918 0.000000 2.936805 4.475563 5.273137 6.968259 4.789468 10.922302 10.637283 6.021367 10.138762 3.505085 2.162544 4.014704 1.104114 3.514618 2.204134 6.053782 6.581827 7.061494 7.941787 8.337229 8.697674 4.323735 2.530236 4.368322 5.016004 1.778451 0.000000 4.675748 4.487799 3.917420 8.469755 6.503561 9.609973 10.219846 7.244325 9.310790 3.504650 3.991780 2.173533 3.503859 1.105902 2.187146 5.720005 6.863589 5.851354 7.939031 7.054272 7.987817 4.355804 5.040143 2.455147 2.547505 3.825321 4.361850 0.000000 4.773043 3.148709 2.527617 7.530114 5.460035 9.058154 9.575589 6.263826 8.676325 2.932392 3.401371 2.172675 2.833587 1.105781 2.186655 4.715759 5.927907 4.984292 7.120701 6.334013 7.259077 3.951283 4.240486 3.087215 2.427785 2.647763 3.844729 1.776167 0.000000 4.299569 4.889244 4.852603 8.588047 6.364059 11.190106 11.415423 7.441049 10.665592 4.004886 3.502310 3.524787 2.178613 2.186165 1.105691 6.583287 7.531573 7.160358 8.830755 8.499857 9.227104 5.038881 4.364556 3.917191 4.342148 2.496196 2.538306 2.537725 2.498595 0.000000 2.901384 4.917199 5.168796 7.993773 5.939916 10.638889 10.731529 6.923233 10.066732 3.340861 2.845620 2.868166 2.174141 2.191380 1.106872 6.269044 7.046214 6.897550 8.255098 8.110700 8.697698 4.151178 3.855877 2.785760 3.894402 3.091363 2.514366 2.508211 3.103278 1.780405 0.000000 6.549586 2.792760 2.159537 5.768371 4.830106 4.885518 5.805464 4.660913 4.704327 3.858920 5.244217 3.844921 5.901090 4.729459 5.980566 2.142720 3.415190 1.100096 3.941029 2.205581 3.445628 3.848421 5.537292 4.589540 2.963730 5.616921 6.961531 5.221992 4.342483 6.691452 6.603879 0.000000 7.123826 5.175118 6.210492 2.437657 3.970312 3.990080 2.444378 2.686532 2.712010 5.698632 6.491795 6.743755 7.854996 8.069957 8.656773 3.454939 2.184301 3.935853 1.093439 3.462007 2.184457 4.850851 6.045453 7.051395 6.484788 7.811166 8.515805 8.860064 8.062029 9.624744 8.971082 5.034124 0.000000 8.189945 4.993283 4.727287 6.094317 6.106887 2.428494 3.975852 5.389539 2.697905 5.806611 7.226812 5.905004 8.169570 7.058637 8.298578 3.442462 3.909047 2.191510 3.446428 1.093260 2.169857 5.355742 7.375832 6.337530 5.004686 7.997231 9.181972 7.448089 6.835377 9.111630 8.757831 2.579747 4.347727 0.000000 0.4705717 0.1407565 0.1250537 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= 244 244 244 244 244 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64739 LenC2= 10859 LenP2D= 33730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 240 240 240 240 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1806.42279834850 -1806.47439915128 -0.051600802778 -1802.03912503819 4.435274113090 -1806.63247943013 -4.593354391944 -1805.06084702449 1.571632405643 -1807.05358334894 -1.992736324446 -1806.73844465325 0.315138695683 -1806.92463875217 -0.186194098912 -1807.13256105762 -0.207922305457 -1807.18074607862 -0.048185020999 -1807.17943419414 0.001311884483 -1807.18104103966 -0.001606845522 -1807.18232634204 -0.001285302380 -1807.18397701242 -0.001650670381 -1807.18461552843 -0.000638516013 -1807.18476193254 -0.000146404108 -1807.18477161023 -0.000009677687 -1807.18477407222 -0.000002461993 -1807.18485646252 -0.000082390301 -1807.18485677866 -0.000000316139 -1807.18485589467 0.000000883990 -1807.18485683698 -0.000000942307 -1807.18485687922 -0.000000042240 -1807.18485688119 -0.000000001975 -1807.18485688179 -0.000000000595 -1807.18485688182 -0.000000000031 -1807.18485688178 0.000000000042 -1807.18485688185 -0.000000000074 -1807.18485688 28 1.802787726332e+03 -8.430732016261e+03 2.733779840244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25688874e+00 -7.61433633e-01 -3.49727980e-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 17 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005211576 -0.037025366 -0.014814227 0.032916947 0.078375684 -0.103872982 0.003807253 -0.050738035 0.153495675 -0.034173079 0.028199561 -0.024204348 0.045292762 0.015170590 0.009481011 -0.010798408 -0.046606345 0.015401350 -0.018688102 0.040040419 -0.024798589 -0.004729278 0.007050253 -0.006938484 -0.009469637 -0.000440617 -0.003982765 0.013483676 -0.034182121 -0.021778202 0.003421936 0.030415476 0.006086951 0.005402439 0.004245225 0.000202193 0.003393920 0.002036060 -0.001416128 0.001885713 0.003266962 0.001784009 0.003805094 0.000155929 -0.002599923 -0.012746671 -0.012071629 -0.011065762 -0.016987963 -0.027229748 0.003865946 -0.006793258 -0.000195820 0.005079071 -0.013798717 0.009213694 -0.007112947 0.002955602 -0.017001240 0.009911242 0.031026455 0.008510354 0.009101871 -0.007438325 -0.004498947 0.002253798 -0.008819301 0.000890852 0.003241007 -0.002191230 -0.007092118 -0.001972781 -0.003750888 -0.000627526 0.007390302 -0.004479804 0.007434432 0.004351708 -0.003848753 -0.002351135 -0.004649981 0.005768613 -0.000772799 0.002561827 -0.001327125 0.007522576 0.002904968 0.002819007 0.004564187 -0.003880826 0.001515712 -0.006553482 -0.003237505 0.005655930 -0.000640500 0.003885738 -0.001811059 0.003631291 -0.001933432 -0.006511036 -0.002696116 -0.002739782 0.153495675 0.024867875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1807.26372362636 -1807.26377092222 -0.000047295863 -1807.26372225633 0.000048665898 -1807.26377277124 -0.000050514911 -1807.26377571853 -0.000002947298 -1807.26389812763 -0.000122409099 -1807.26389613870 0.000001988933 -1807.26389837775 -0.000002239053 -1807.26389863040 -0.000000252642 -1807.26389880228 -0.000000171880 -1807.26389881746 -0.000000015182 -1807.26389881834 -0.000000000884 -1807.26389881880 -0.000000000459 -1807.26389881905 -0.000000000248 -1807.26389881901 0.000000000044 -1807.26389882 15 1.800620063947e+03 -8.257399477798e+03 2.649066175109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.693983 -88.219435 -18.841762 -18.841212 -18.830696 -18.830595 -18.764582 -14.251397 -14.241673 -10.027788 -10.018363 -10.003705 -9.987564 -9.982993 -9.982679 -9.973968 -9.971317 -9.920805 -9.920559 -9.904546 -9.901900 -9.172542 -7.815022 -6.997900 -6.985125 -6.984691 -5.835963 -5.833377 -5.828063 -1.151248 -1.141081 -0.996668 -0.986532 -0.917863 -0.871304 -0.806445 -0.802194 -0.772336 -0.740293 -0.716123 -0.697172 -0.694641 -0.679632 -0.639500 -0.606409 -0.577683 -0.567839 -0.564643 -0.534344 -0.511299 -0.506201 -0.504675 -0.499037 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74384 1.22402 0.97424 1.01204 1.08076 0.93447 1.80204 1.79586 1.78922 0.22786 0.22840 0.22917 0.90865 0.82968 0.74202 0.97411 0.84174 0.73770 0.74125 1.22700 0.98242 1.00203 1.14183 0.82710 1.79192 1.80269 1.79337 0.21150 0.20996 0.21031 0.61775 0.75452 0.64595 0.40939 0.67191 0.28210 1.13283 0.85897 0.97547 1.02157 1.17410 1.20257 0.88493 0.49420 0.50081 0.34262 1.13278 0.85878 0.99536 0.93151 1.08866 1.11362 1.07821 0.29007 0.36472 0.31262 1.13274 0.85883 0.98713 0.94400 0.90113 1.13234 1.25725 0.18368 0.38670 0.42454 1.13278 0.85879 0.99388 0.93014 1.32926 0.98423 0.96791 0.43022 0.30217 0.25658 1.13278 0.85879 0.99417 0.93050 1.13959 1.12632 1.01534 0.32770 0.37739 0.28074 1.15966 0.83045 0.89386 0.65250 0.94523 0.98005 0.98624 0.06355 0.26474 0.20633 1.15966 0.83047 0.89509 0.64281 0.99452 0.96568 0.95000 0.18211 0.23623 0.11957 1.17460 0.81384 0.73163 0.72161 0.89531 0.81332 0.80502 0.16939 0.12697 0.09494 1.17456 0.81388 0.72701 0.78955 0.92351 0.84838 0.74716 0.09019 0.19204 0.10325 1.17426 0.81421 0.72214 0.63891 0.88043 0.87558 0.91373 0.07378 0.14933 0.17666 1.17428 0.81424 0.72378 0.62319 0.85582 0.89297 0.91697 0.07633 0.12268 0.17881 1.17427 0.81428 0.72134 0.63216 0.85173 0.91661 0.89443 0.07359 0.18787 0.13373 1.17428 0.81429 0.72187 0.62858 0.89178 0.87827 0.89152 0.14060 0.11648 0.11732 1.17449 0.81380 0.74197 0.64436 0.85320 0.80429 0.88615 0.02263 0.21243 0.21696 1.17436 0.81386 0.76075 0.40400 0.93180 0.82987 0.81909 -0.31330 0.11479 -0.00186 1.17438 0.81402 0.75543 0.56208 0.92680 0.78904 0.90095 -0.01856 0.08402 0.11920 1.17436 0.81394 0.75645 0.60736 0.92354 0.79683 0.90006 0.17870 0.17503 0.16131 1.17441 0.81398 0.76009 0.57990 0.89848 0.81267 0.89063 0.11428 0.18604 0.15090 1.17440 0.81395 0.76972 0.37443 0.79653 0.85395 0.92180 -0.06775 0.07453 -0.14636 0.51162 0.17085 0.51093 0.14845 0.50646 0.24734 0.50617 0.24166 0.50790 0.28222 0.51121 0.24385 0.51462 0.27492 0.50985 0.24317 0.51431 0.27297 0.51129 0.27093 0.49457 0.18290 0.49486 0.16583 0.50331 0.19379 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 Cl S O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.075830 0.676997 -0.588082 -0.166328 -0.208357 -0.185967 -0.183320 0.017377 0.023865 -0.346632 -0.409532 -0.419032 -0.379066 -0.400008 -0.374982 -0.370273 0.466637 -0.107358 -0.487580 -0.381391 0.434802 0.317535 0.340626 0.246206 0.252163 0.209887 0.244947 0.210467 0.246984 0.212719 0.217776 0.322530 0.339317 0.302903 0.00000 1.11797190e+00 -1.69385729e-01 5.08170441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8416 -0.4305 1.2916 3.1509 -153.6309 -138.4513 -153.4017 -4.6967 -1.0284 1.4920 -5.1363 10.0433 -4.9071 -4.6967 -1.0284 1.4920 94.4416 15.9330 129.1260 -7.0124 65.6559 23.2378 -60.2124 -8.0985 39.1844 -28.9959 -8514.6572 -1066.4012 -2265.2113 -524.7125 827.1086 -285.1986 275.8378 720.9045 244.7406 -1537.6208 -1801.3621 -558.9697 130.8148 242.5271 -74.0524 0 -1807.2638988 8.071E-9 5.285E-5 -3.8186909,7.4669661,-3.6482752,-3.4918596,-0.7645605,1.109296 C01 [X(C12H13Cl1N2O5S1)] 1.1179719 -0.1693857 0.5081704 @ -0.000038034 0.000083229 0.000137080 0.000053326 0.000092143 0.000011381 0.000097251 -0.000034449 0.000099985 0.000002481 0.000012982 0.000027971 -0.000070735 0.000016153 0.000019958 -0.000006120 0.000015298 0.000021813 -0.000009307 -0.000003379 0.000006027 0.000164317 -0.000064961 -0.000171944 0.000068075 0.000009358 -0.000008911 -0.000031348 -0.000009385 -0.000152292 0.000041517 -0.000191673 -0.000139007 -0.000025970 -0.000028872 0.000059569 -0.000026530 0.000010667 0.000007892 -0.000007123 0.000028991 -0.000064428 0.000040202 0.000015970 0.000009453 -0.000113024 0.000001127 -0.000080001 -0.000064301 -0.000039634 0.000091529 0.000023169 0.000000565 0.000016853 0.000001581 0.000016809 0.000003138 -0.000002032 0.000006950 -0.000031310 -0.000094608 -0.000050227 0.000054675 -0.000028453 0.000013010 0.000007444 -0.000010500 0.000024949 0.000014964 -0.000004527 0.000019004 0.000018067 -0.000003760 0.000008197 0.000024197 0.000000793 0.000048238 0.000003101 -0.000002595 0.000005412 -0.000017429 0.000016555 0.000001865 0.000016868 -0.000005785 -0.000007965 0.000004642 0.000008052 -0.000005929 0.000001320 0.000011406 -0.000006855 -0.000000070 0.000001984 -0.000003459 0.000003359 0.000011912 0.000003618 -0.000010424 0.000002129 0.000012252 0.000014530 319.6567999999998 AuxInfo=1/0/N:15,14,13,12,20,18,19,21,11,17,10,16,1,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1,20.1,21.3/rA:34ClS3O1O1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s6s7;s2;s1s10;s10;s11;s12;s13s14;s2;s8s16;s16;s17;s18;s9s19s20;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000099799 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H13ClN2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.6567999999998 0 1 AuxInfo=1/0/N:15,14,13,12,20,18,19,21,11,17,10,16,1,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1,20.1,21.3/rA:34ClS3O1O1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s6s7;s2;s1s10;s10;s11;s12;s13s14;s2;s8s16;s16;s17;s18;s9s19s20;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14842.inp" -scrdir="/scratch/" chk=000099799-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 000099799 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000465 0.000098 0.061350 0.023438 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.316377e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.4492518854 252 580 252 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6567999999998 AuxInfo=1/0/N:15,14,13,12,20,18,19,21,11,17,10,16,1,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1,20.1,21.3/rA:34ClS3O1O1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s6s7;s2;s1s10;s10;s11;s12;s13s14;s2;s8s16;s16;s17;s18;s9s19s20;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.642024 0.000000 5.674003 1.665734 0.000000 5.881094 4.610053 6.099490 0.000000 4.234373 2.773300 4.425736 2.281696 0.000000 9.546674 6.859904 6.955351 6.325116 7.150111 0.000000 9.084578 6.933954 7.546778 4.861608 6.312745 2.283494 0.000000 5.093986 3.337048 4.838225 1.283328 1.297895 6.092814 5.067260 0.000000 8.722083 6.204964 6.592575 5.084661 6.096585 1.288817 1.288285 4.962011 0.000000 2.755313 2.094818 2.988290 4.997299 3.106651 7.529369 7.485947 3.815635 6.846112 0.000000 1.943009 2.915018 4.018556 5.223062 3.115738 8.838887 8.534947 4.182177 8.039235 1.524939 0.000000 3.424284 2.918367 2.949455 6.396143 4.598592 7.861724 8.207672 5.197607 7.401107 1.526596 2.596611 0.000000 2.833551 3.525894 4.213470 6.549000 4.318556 9.998933 9.867773 5.478127 9.281915 2.574464 1.530064 3.002303 0.000000 3.982714 3.524469 3.223732 7.507042 5.467673 9.174139 9.602875 6.278389 8.756388 2.577260 2.989515 1.549735 2.543449 0.000000 3.332526 4.165093 4.319598 7.675789 5.510616 10.287616 10.442596 6.534665 9.727339 2.983002 2.555659 2.571623 1.544753 1.545402 0.000000 5.386594 1.927811 2.766636 3.667049 2.798633 5.012549 5.019036 2.520396 4.286822 2.985722 4.116307 3.806739 5.148585 4.913474 5.722538 0.000000 5.587580 2.993000 4.134602 2.383465 2.368568 4.785802 4.170600 1.480934 3.770905 3.717740 4.582903 4.807273 5.829466 6.010484 6.611357 1.414234 0.000000 6.363434 2.805590 2.816901 4.818364 4.203459 4.181499 4.807190 3.802481 3.789035 3.817005 5.164334 4.151930 6.062894 5.249571 6.347570 1.406126 2.438021 0.000000 6.686094 4.292147 5.192067 2.763322 3.630606 3.639683 2.761630 2.474022 2.488377 4.934312 5.889877 5.870738 7.184926 7.178207 7.883301 2.461998 1.410186 2.842499 0.000000 7.337214 4.151613 4.195198 5.032530 5.030222 2.774669 3.654590 4.296942 2.503738 4.992916 6.344132 5.321043 7.365855 6.530545 7.646383 2.440559 2.816206 1.407594 2.469492 0.000000 7.455622 4.715931 5.181603 4.166274 4.774329 2.378066 2.380887 3.754082 1.490353 5.434110 6.625978 6.053046 7.827463 7.367380 8.305231 2.796490 2.408173 2.426820 1.405084 1.413089 0.000000 2.854848 2.538298 3.577792 4.315957 2.815009 6.819979 6.616961 3.226228 6.065983 1.100580 2.182497 2.214607 3.522258 3.549397 3.977614 2.655692 3.080421 3.532905 4.159486 4.488642 4.723687 0.000000 2.417255 3.000584 4.411219 4.455525 2.330277 8.806552 8.258705 3.527643 7.891153 2.191316 1.098832 3.540105 2.210336 3.997334 3.531149 4.050997 4.240959 5.290038 5.570310 6.403161 6.493728 2.528625 0.000000 3.130377 3.884780 4.009754 6.763584 5.131209 8.129317 8.429760 5.660512 7.679279 2.125314 2.990934 1.109174 3.515042 2.195760 2.923545 4.486256 5.311295 4.795366 6.253370 5.794092 6.430246 2.449409 3.970103 0.000000 4.425059 2.885027 2.475425 6.512828 4.913721 7.087049 7.690527 5.296351 6.764797 2.167047 3.511224 1.107223 3.954678 2.181610 3.514219 3.440732 4.602640 3.425274 5.520003 4.550917 5.462161 2.594696 4.321638 1.784008 0.000000 3.813391 3.116987 3.722772 6.506270 4.224946 9.901243 9.826598 5.397218 9.202335 2.903523 2.141894 3.389367 1.112372 2.810564 2.182287 4.941017 5.707941 5.840856 7.100568 7.200029 7.718096 3.901576 2.507715 4.156139 4.131918 0.000000 2.936804 4.475562 5.273137 6.968259 4.789468 10.922301 10.637283 6.021367 10.138762 3.505084 2.162543 4.014703 1.104113 3.514617 2.204134 6.053782 6.581826 7.061494 7.941786 8.337229 8.697674 4.323734 2.530236 4.368322 5.016004 1.778451 0.000000 4.675748 4.487799 3.917421 8.469755 6.503562 9.609973 10.219846 7.244325 9.310789 3.504650 3.991780 2.173533 3.503859 1.105902 2.187146 5.720005 6.863588 5.851354 7.939031 7.054272 7.987817 4.355804 5.040143 2.455148 2.547505 3.825322 4.361850 0.000000 4.773042 3.148709 2.527618 7.530114 5.460035 9.058154 9.575589 6.263825 8.676325 2.932392 3.401371 2.172674 2.833586 1.105781 2.186655 4.715759 5.927906 4.984292 7.120701 6.334014 7.259077 3.951283 4.240486 3.087215 2.427784 2.647763 3.844728 1.776167 0.000000 4.299570 4.889244 4.852603 8.588047 6.364059 11.190105 11.415423 7.441049 10.665592 4.004886 3.502310 3.524787 2.178613 2.186164 1.105692 6.583287 7.531572 7.160358 8.830755 8.499858 9.227105 5.038881 4.364556 3.917192 4.342148 2.496196 2.538306 2.537725 2.498595 0.000000 2.901384 4.917198 5.168797 7.993773 5.939916 10.638889 10.731529 6.923233 10.066731 3.340861 2.845620 2.868165 2.174141 2.191379 1.106871 6.269044 7.046214 6.897550 8.255097 8.110700 8.697698 4.151178 3.855877 2.785761 3.894402 3.091363 2.514366 2.508210 3.103278 1.780405 0.000000 6.549586 2.792760 2.159537 5.768371 4.830106 4.885517 5.805463 4.660913 4.704327 3.858920 5.244218 3.844921 5.901091 4.729459 5.980565 2.142721 3.415189 1.100096 3.941028 2.205582 3.445629 3.848421 5.537291 4.589540 2.963730 5.616921 6.961530 5.221993 4.342483 6.691452 6.603879 0.000000 7.123827 5.175119 6.210491 2.437658 3.970312 3.990080 2.444377 2.686533 2.712010 5.698633 6.491795 6.743755 7.854997 8.069957 8.656773 3.454939 2.184302 3.935853 1.093439 3.462007 2.184456 4.850851 6.045453 7.051395 6.484789 7.811167 8.515805 8.860064 8.062029 9.624744 8.971082 5.034124 0.000000 8.189945 4.993283 4.727287 6.094317 6.106887 2.428494 3.975852 5.389539 2.697905 5.806611 7.226812 5.905004 8.169570 7.058637 8.298578 3.442462 3.909046 2.191510 3.446428 1.093260 2.169858 5.355742 7.375832 6.337529 5.004686 7.997232 9.181972 7.448089 6.835377 9.111629 8.757831 2.579747 4.347727 0.000000 C12H13ClN2O5S 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 0 319.6567999999998 AuxInfo=1/0/N:15,14,13,12,20,18,19,21,11,17,10,16,1,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1,20.1,21.3/rA:34ClS3O1O1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s6s7;s2;s1s10;s10;s11;s12;s13s14;s2;s8s16;s16;s17;s18;s9s19s20;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4705716 0.1407565 0.1250537 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= 64739 LenC2= 10859 LenP2D= 33730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1806.44174088329 -1806.37684578470 0.064895098589 -1800.68576983665 5.691075948047 -1806.35024826062 -5.664478423969 -1806.47152352664 -0.121275266014 -1807.08130088587 -0.609777359236 -1807.12667231283 -0.045371426957 -1807.22660149385 -0.099929181024 -1807.25095146031 -0.024349966458 -1807.26072716492 -0.009775704605 -1807.26352914001 -0.002801975091 -1807.26354041336 -0.000011273353 -1807.26365414477 -0.000113731410 -1807.26370101316 -0.000046868392 -1807.26375140751 -0.000050394352 -1807.26379681624 -0.000045408723 -1807.26380177170 -0.000004955460 -1807.26386044852 -0.000058676819 -1807.26385999803 0.000000450480 -1807.26385988742 0.000000110615 -1807.26386059221 -0.000000704792 -1807.26386103924 -0.000000447027 -1807.26386104554 -0.000000006298 -1807.26386104786 -0.000000002319 -1807.26386104798 -0.000000000126 -1807.26386104802 -0.000000000043 -1807.26386104809 -0.000000000062 -1807.26386104811 -0.000000000020 -1807.26386105 28 1.800620231593e+03 -8.257399016576e+03 2.649065672049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226688. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.02D+03 1.51D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 9.26D+02 8.77D+00. 102 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 2.66D+00 1.34D-01. 102 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.75D-03 4.30D-03. 88 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 6.73D-07 6.65D-05. 20 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 5.19D-11 7.23D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.11D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.543 2.015 210.675 9.967 2.729 132.519 567.893 28.766 594.767 39.439 36.826 279.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3134.800S 2017-06-27T22:20:51.000+02:00 -100.69400 -88.21946 -18.84176 -18.84121 -18.83070 -18.83060 -18.76459 -14.25139 -14.24168 -10.02779 -10.01836 -10.00371 -9.98757 -9.98298 -9.98268 -9.97398 -9.97132 -9.92078 -9.92055 -9.90453 -9.90189 -9.17256 -7.81504 -6.99792 -6.98514 -6.98471 -5.83598 -5.83339 -5.82808 -1.15125 -1.14108 -0.99667 -0.98654 -0.91787 -0.87131 -0.80644 -0.80220 -0.77234 -0.74030 -0.71612 -0.69717 -0.69464 -0.67963 -0.63950 -0.60641 -0.57768 -0.56784 -0.56464 -0.53435 -0.51130 -0.50620 -0.50468 -0.49904 -0.49487 -0.48161 -0.47608 -0.46444 -0.45732 -0.44901 -0.43381 -0.42043 -0.40408 -0.39774 -0.39594 -0.38496 -0.38042 -0.36754 -0.36578 -0.35458 -0.34333 -0.32570 -0.30843 -0.30760 -0.30312 -0.29933 -0.29672 -0.29420 -0.29370 -0.29168 -0.28568 -0.27898 -0.26800 -0.26596 -0.25952 -0.24073 -0.22087 -0.17901 -0.16956 -0.10128 -0.09299 -0.07642 -0.06387 -0.04322 -0.02140 0.01783 0.04188 0.04661 0.07837 0.08277 0.08675 0.09367 0.09967 0.10491 0.11261 0.11884 0.12226 0.12910 0.13540 0.13695 0.15213 0.15828 0.16424 0.16640 0.17345 0.17874 0.18388 0.19317 0.19415 0.20487 0.20848 0.20936 0.22044 0.22653 0.24264 0.25129 0.26151 0.27056 0.27135 0.27617 0.28141 0.28780 0.29339 0.30365 0.31176 0.32211 0.32464 0.32787 0.33942 0.34361 0.34807 0.35093 0.35815 0.36149 0.37228 0.38465 0.39186 0.41026 0.41677 0.42848 0.43741 0.44736 0.45379 0.45554 0.46589 0.47220 0.47809 0.48987 0.51097 0.51594 0.51920 0.53016 0.53867 0.54239 0.55430 0.56451 0.58777 0.60225 0.60981 0.63031 0.63467 0.64159 0.64503 0.65581 0.66908 0.67422 0.67834 0.70137 0.71425 0.71926 0.73264 0.75507 0.76513 0.77499 0.77724 0.80333 0.81434 0.83255 0.84534 0.85844 0.87945 0.89908 0.90256 0.93969 0.95407 0.96744 0.97853 0.99836 1.01984 1.02645 1.03293 1.07329 1.07873 1.09424 1.11192 1.11765 1.14397 1.15112 1.18125 1.19645 1.23793 1.25417 1.26039 1.29240 1.31832 1.36772 1.37773 1.39080 1.41401 1.51981 1.54147 1.57476 1.70884 1.75377 5.06767 5.16176 5.18479 5.91128 5.91534 5.93539 7.48634 8.68703 22.20517 22.42003 22.49592 22.52269 22.56997 22.57701 22.60472 22.62986 22.63730 22.65541 22.66155 22.71918 31.29604 31.32767 41.41449 41.42105 41.43897 41.51415 41.53791 191.74021 217.55910 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 Cl S O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.075892 0.677074 -0.588046 -0.166321 -0.208353 -0.185968 -0.183326 0.017346 0.023833 -0.347348 -0.409081 -0.418606 -0.378985 -0.399979 -0.375107 -0.370623 0.466703 -0.107191 -0.487426 -0.381399 0.434875 0.317650 0.340587 0.246129 0.252131 0.209819 0.244915 0.210452 0.246946 0.212731 0.217770 0.322503 0.339317 0.302869 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O O O N N C C C C C C C C C C C C -0.075892 0.677074 -0.588046 -0.166321 -0.208353 -0.185968 -0.183326 0.017346 0.023833 -0.029697 -0.068494 0.079654 0.075748 0.057419 0.055394 -0.370623 0.466703 0.215312 -0.148109 -0.078530 0.434875 0.00000 -9.53943760e-01 -7.90392781e-01 -3.59718715e-02 3.06543399e+02 2.01534045e+00 2.10674508e+02 9.96672384e+00 2.72896078e+00 1.32519316e+02 -12.8398 -2.4284 0.0012 0.0015 0.0023 7.5610 25.2976 27.5917 38.5015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0431 26.6194 38.4547 52.4822 80.1267 91.1544 112.1813 134.9097 146.8464 149.5248 157.1734 163.3575 191.8701 220.8877 241.0721 258.5712 287.1550 310.5560 343.0739 345.9353 348.0135 379.1834 421.9684 445.5986 457.2306 480.3325 493.3386 499.1267 510.3787 577.7560 614.4692 644.2352 652.5502 666.8915 686.8163 719.5723 747.3829 757.5862 791.3100 800.2126 813.6721 860.0676 864.6890 868.6910 895.0780 896.9787 966.1907 987.7008 1002.8967 1025.2311 1038.3251 1056.5900 1062.9985 1077.6383 1108.6692 1115.8180 1129.0995 1134.9296 1155.5880 1172.4129 1200.3263 1209.4464 1211.4986 1228.6743 1251.8147 1272.3894 1302.1592 1327.2982 1341.1695 1343.8761 1356.8625 1359.8292 1364.3960 1374.7444 1405.3894 1416.3134 1423.4249 1437.7922 1449.1777 1467.5720 1482.3241 1583.8517 1593.2342 2957.2123 2978.3435 2994.4916 3002.4101 3033.8489 3051.4372 3059.8177 3068.1386 3088.9795 3092.1401 3111.1295 3183.5052 3184.7337 5.6490 8.4019 11.5124 15.3814 6.9451 7.7640 6.1705 7.4443 4.7608 9.9011 5.6997 4.7265 6.0674 5.2416 10.4837 3.6000 4.5056 9.4763 2.0461 11.2776 9.4806 5.3257 3.1318 3.9538 3.0440 9.1792 8.0342 5.8605 4.9948 5.9555 3.7779 7.6886 8.5466 2.2899 11.6012 5.3551 4.9917 12.7344 4.2800 1.5451 15.9965 7.7886 2.4036 2.5348 1.3689 1.4675 1.5141 2.8763 6.9073 1.3310 1.4747 1.6378 1.5629 1.7655 1.1273 6.1854 1.1058 1.3912 1.4264 1.7032 9.7118 1.2625 5.4235 1.6103 1.2566 1.1855 1.8929 1.3387 1.6378 1.4844 1.4655 4.6083 1.4816 9.4504 6.6690 11.3374 1.0883 2.6351 1.0818 1.0841 1.0804 8.3216 7.5921 1.0680 1.0606 1.0600 1.0633 1.0976 1.1013 1.0932 1.1024 1.0865 1.0912 1.0886 1.0930 1.0935 0.0021 0.0035 0.0100 0.0250 0.0263 0.0380 0.0458 0.0798 0.0605 0.1304 0.0830 0.0743 0.1316 0.1507 0.3590 0.1418 0.2189 0.5385 0.1419 0.7952 0.6765 0.4512 0.3285 0.4625 0.3749 1.2478 1.1521 0.8602 0.7666 1.1713 0.8404 1.8801 2.1442 0.6000 3.2243 1.6337 1.6428 4.3062 1.5790 0.5829 6.2398 3.3945 1.0588 1.1270 0.6462 0.6957 0.8328 1.6533 4.0932 0.8243 0.9367 1.0773 1.0405 1.2080 0.8164 4.5374 0.8306 1.0558 1.1223 1.3793 8.2442 1.0880 4.6901 1.4323 1.1602 1.1308 1.8910 1.3895 1.7357 1.5795 1.5896 5.0207 1.6250 10.5231 7.7608 13.3993 1.2992 3.2095 1.3386 1.3757 1.3987 12.2994 11.3545 5.5030 5.5430 5.6003 5.6473 5.9523 6.0417 6.0301 6.1144 6.1082 6.1470 6.2079 6.5268 6.5345 0.1183 0.0112 0.5342 0.1004 1.5039 4.3598 1.1199 0.4401 0.7545 7.7301 3.5930 3.8696 1.3605 8.1857 4.9450 2.2515 4.9222 2.4233 1.8868 6.7013 3.2022 2.1108 10.0635 1.5108 5.8844 0.9240 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