Gaussian 09 GINC-KIMIK2029 CBGUSER 000290030 EM64L-G09RevD.01 12-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 296.2590999999998 0 1 AuxInfo=1/0/N:22,14,20,12,13,18,19,9,10,16,17,8,15,7,11,6,21,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:40SOO1N2NC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s6;s7;s7;s5;s9;s10;s12s13;s1;s11;s11;s16;s17;s18s19;s2s3s15;s2;s8;s8;s9;s10;s12;s13;s5;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9503.inp" -scrdir="/scratch/" chk=000290030.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 000290030 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 22 22 22 8 15 21 22 21 5 6 11 29 7 8 9 10 23 24 12 25 13 26 16 17 14 27 14 28 30 21 31 32 18 33 19 34 20 35 20 36 37 38 39 40 1.8126 1.8036 1.3756 1.4537 1.2083 1.3677 1.307 1.4381 1.0292 1.489 1.4958 1.4038 1.4036 1.1094 1.1183 1.3974 1.09 1.397 1.0891 1.4099 1.4077 1.3983 1.0889 1.399 1.0891 1.0883 1.4947 1.1138 1.114 1.3961 1.0863 1.3941 1.0909 1.3978 1.0896 1.4 1.0899 1.0868 1.0951 1.0944 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 5 4 4 11 4 4 7 6 6 9 1 1 1 6 6 23 7 7 12 7 7 13 5 5 16 9 9 14 10 10 14 12 12 13 1 1 1 21 21 31 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 2 2 3 2 2 2 38 38 39 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 22 22 22 15 22 6 11 29 29 7 8 8 9 10 10 6 23 24 23 24 24 12 25 25 13 26 26 16 17 17 14 27 27 14 28 28 13 30 30 21 31 32 31 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 3 15 15 38 39 40 39 40 40 102.7548 116.8487 121.8583 115.7684 119.3545 115.4057 115.59 127.6451 116.7504 119.9363 120.1124 119.9502 108.8311 107.8408 109.7988 112.7918 112.388 105.0459 119.8711 119.873 120.2452 119.8046 120.2648 119.9299 117.3237 122.0285 120.5106 120.1844 119.8145 120.0002 120.2585 119.763 119.9784 119.9266 120.067 120.0057 107.4332 108.2946 111.9929 112.3787 110.5559 106.2298 119.1777 121.003 119.8186 119.2216 120.0692 120.7092 120.6449 119.4596 119.8953 120.6928 119.5056 119.8015 119.7502 120.1642 120.0855 122.4614 108.6941 128.8419 102.5937 109.0251 110.0293 111.9847 112.063 110.8134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 8 22 22 21 21 21 6 6 5 5 4 4 29 29 4 4 8 8 4 4 4 7 7 7 6 6 10 10 6 6 9 9 7 7 25 25 7 7 26 26 5 5 17 17 5 5 16 16 9 9 27 27 10 10 28 28 1 1 31 31 32 32 11 11 33 33 11 11 34 34 16 16 35 35 17 17 36 36 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 15 15 15 21 21 22 22 22 5 5 6 6 11 11 11 11 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 21 21 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 23 24 21 31 32 3 15 38 39 40 11 29 7 8 16 17 16 17 9 10 9 10 1 23 24 1 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 18 33 18 33 19 34 19 34 13 30 13 30 12 30 12 30 2 3 2 3 2 3 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 -75.3419 161.9928 48.0574 -70.9847 167.4063 50.5984 -1.2139 179.3222 172.5706 -68.5618 53.1573 173.4041 28.5111 177.8001 -3.6402 -160.0371 24.2043 -13.7429 170.4985 53.1628 -127.2328 -125.5601 54.0442 -76.9569 42.6743 161.2045 101.5884 -138.7803 -20.2502 178.9082 -2.2785 -0.6968 178.1165 -178.91 1.3902 0.6943 -179.0055 0.1764 179.8219 -178.6325 1.013 -0.1722 179.9096 179.5287 -0.3895 -175.2748 4.4132 0.5516 -179.7604 175.3616 -4.5765 -0.2643 179.7976 0.346 -179.9486 -179.2989 0.4065 -0.3482 179.9462 179.5698 -0.1358 -126.6605 53.9202 -7.6412 172.9395 110.8619 -68.5574 -0.496 179.6889 179.8123 -0.0028 -0.0837 -179.975 179.854 -0.0373 0.1551 -179.8491 179.9694 -0.0348 0.1398 -179.856 -179.9692 0.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12446 LenP2D= 38390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.71D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00295 0.00580 0.00831 0.01021 0.01339 0.01577 0.01675 0.01769 0.01886 0.01951 0.02003 0.02030 0.02049 0.02076 0.02079 0.02095 0.02103 0.02107 0.02109 0.02115 0.02120 0.02124 0.02129 0.02135 0.02141 0.02334 0.02591 0.03015 0.04054 0.05162 0.06197 0.06451 0.07082 0.08706 0.10175 0.10640 0.11320 0.11854 0.14425 0.14595 0.15419 0.15830 0.15973 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16016 0.16034 0.16061 0.16189 0.16257 0.18686 0.21800 0.21826 0.21997 0.22020 0.22107 0.22231 0.22494 0.23217 0.23756 0.24402 0.24944 0.25042 0.25373 0.25472 0.25979 0.26992 0.30854 0.31940 0.32175 0.32242 0.32552 0.32805 0.33412 0.34038 0.34233 0.34279 0.34346 0.34719 0.34827 0.34852 0.34907 0.34936 0.34975 0.34998 0.35145 0.35223 0.35286 0.37103 0.39548 0.41121 0.41481 0.41615 0.41775 0.43054 0.44446 0.44659 0.45153 0.45340 0.45623 0.45899 0.46011 0.46323 0.47653 0.47988 0.50166 0.53570 0.72023 0.94422 RFO step: Lambda=-1.33979381D-08. 1 2 0.00121730 0.00000090 0.00000029 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.65478 3.57640 2.63118 2.80753 2.36957 2.58372 2.52318 2.67159 1.95102 2.81433 2.85830 2.69613 2.69147 2.09419 2.07246 2.65951 2.06714 2.67035 2.07054 2.68538 2.68320 2.67801 2.07134 2.66900 2.07085 2.07062 2.86549 2.07606 2.08510 2.66461 2.07399 2.66367 2.06465 2.67381 2.07080 2.67571 2.07133 2.06927 2.07578 2.08372 2.08377 1.75955 2.01973 2.08623 2.10011 2.09559 2.06112 2.02950 2.15281 2.09720 2.09317 2.12555 2.06446 2.03040 1.76463 1.87103 1.92377 1.96238 1.89860 2.11015 2.06685 2.10617 2.10380 2.11052 2.06820 2.06622 2.12370 2.09322 2.10126 2.08816 2.09373 2.10594 2.08117 2.09606 2.08072 2.10084 2.10162 1.93494 1.86529 1.87636 1.93978 1.92740 1.91808 2.09260 2.09380 2.09679 2.08473 2.07684 2.12159 2.10348 2.08351 2.09619 2.11188 2.08017 2.09114 2.08047 2.10068 2.10204 2.14975 1.93002 2.20341 1.82751 1.91967 1.92264 1.94258 1.94265 1.90772 -0.91015 -2.99331 1.30292 -1.51559 2.65118 0.59267 -0.00058 3.13740 3.12235 -1.07203 1.03194 -3.11437 0.27649 -3.13543 0.09816 -3.04213 0.11021 -0.14498 3.00736 -0.32984 2.81201 2.72288 -0.41845 -1.10737 0.88741 3.00897 2.12964 -2.15877 -0.03721 -3.13539 0.00074 0.00595 -3.14110 3.13638 -0.04498 -0.00496 3.09687 -0.00085 3.13243 -3.13687 -0.00358 -0.00112 3.13499 -3.10390 0.03221 -3.13134 0.01117 -0.00030 -3.14098 3.13222 -0.01663 0.00155 3.13588 -0.00530 3.13616 -3.13856 0.00290 0.00628 -3.13518 -3.12978 0.01194 -2.05319 1.08466 0.01875 -3.12660 2.15222 -0.99312 -0.00006 -3.14100 3.14061 -0.00032 -0.00245 3.13973 -3.13660 0.00559 -0.00081 3.14043 3.14012 -0.00182 0.00209 -3.13916 -3.14010 0.00184 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 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0.00008 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00007 -0.00011 -0.00003 -0.00002 -0.00004 0.00004 0.00002 0.00003 -0.00073 -0.00066 -0.00062 0.00011 0.00013 0.00011 -0.00011 -0.00030 0.00053 0.00055 0.00054 0.00005 0.00038 0.00007 0.00002 -0.00054 -0.00051 -0.00088 -0.00086 0.00036 0.00028 0.00039 0.00032 -0.00019 -0.00019 -0.00035 -0.00023 -0.00023 -0.00038 0.00000 0.00001 0.00007 0.00008 0.00003 0.00002 -0.00004 -0.00006 -0.00004 -0.00001 -0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00014 -0.00008 -0.00016 0.00003 0.00007 0.00005 0.00009 0.00000 0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00108 0.00089 0.00095 0.00075 0.00113 0.00094 0.00003 0.00001 0.00011 0.00009 0.00002 -0.00001 -0.00003 -0.00005 0.00004 0.00003 0.00006 0.00005 -0.00006 -0.00005 -0.00004 -0.00002 3.65449 3.57649 2.63106 2.80758 2.36961 2.58380 2.52319 2.67156 1.95101 2.81435 2.85835 2.69613 2.69149 2.09420 2.07246 2.65951 2.06713 2.67035 2.07053 2.68540 2.68320 2.67801 2.07134 2.66901 2.07085 2.07062 2.86546 2.07606 2.08508 2.66461 2.07399 2.66366 2.06464 2.67381 2.07080 2.67571 2.07133 2.06927 2.07577 2.08372 2.08377 1.75957 2.01975 2.08622 2.10008 2.09552 2.06115 2.02948 2.15275 2.09729 2.09318 2.12558 2.06443 2.03047 1.76466 1.87111 1.92367 1.96237 1.89854 2.11017 2.06685 2.10615 2.10381 2.11057 2.06814 2.06621 2.12374 2.09318 2.10127 2.08814 2.09374 2.10596 2.08117 2.09605 2.08069 2.10088 2.10162 1.93477 1.86522 1.87636 1.93988 1.92748 1.91813 2.09262 2.09379 2.09678 2.08474 2.07684 2.12158 2.10348 2.08349 2.09621 2.11189 2.08016 2.09113 2.08045 2.10070 2.10204 2.14978 1.93009 2.20330 1.82748 1.91965 1.92260 1.94262 1.94267 1.90774 -0.91088 -2.99397 1.30230 -1.51549 2.65131 0.59278 -0.00069 3.13710 3.12288 -1.07148 1.03248 -3.11432 0.27688 -3.13537 0.09818 -3.04267 0.10970 -0.14586 3.00651 -0.32949 2.81230 2.72326 -0.41814 -1.10756 0.88723 3.00862 2.12941 -2.15899 -0.03760 -3.13540 0.00076 0.00601 -3.14102 3.13641 -0.04497 -0.00500 3.09682 -0.00090 3.13242 -3.13693 -0.00361 -0.00112 3.13498 -3.10389 0.03221 -3.13139 0.01103 -0.00038 -3.14114 3.13225 -0.01655 0.00160 3.13597 -0.00530 3.13619 -3.13860 0.00289 0.00631 -3.13518 -3.12974 0.01195 -2.05210 1.08554 0.01970 -3.12584 2.15336 -0.99218 -0.00003 -3.14099 3.14073 -0.00023 -0.00244 3.13972 -3.13662 0.00554 -0.00077 3.14046 3.14018 -0.00177 0.00202 -3.13921 -3.14014 0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.005090 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.190813e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 22 22 22 8 15 21 22 21 5 6 11 29 7 8 9 10 23 24 12 25 13 26 16 17 14 27 14 28 30 21 31 32 18 33 19 34 20 35 20 36 37 38 39 40 1.934 1.8926 1.3924 1.4857 1.2539 1.3672 1.3352 1.4137 1.0324 1.4893 1.5125 1.4267 1.4243 1.1082 1.0967 1.4074 1.0939 1.4131 1.0957 1.421 1.4199 1.4171 1.0961 1.4124 1.0958 1.0957 1.5164 1.0986 1.1034 1.4101 1.0975 1.4096 1.0926 1.4149 1.0958 1.4159 1.0961 1.095 1.0985 1.1027 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 21 5 4 4 11 4 4 7 6 6 9 1 1 1 6 6 23 7 7 12 7 7 13 5 5 16 9 9 14 10 10 14 12 12 13 1 1 1 21 21 31 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 2 2 3 2 2 2 38 38 39 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 22 22 22 15 22 6 11 29 29 7 8 8 9 10 10 6 23 24 23 24 24 12 25 25 13 26 26 16 17 17 14 27 27 14 28 28 13 30 30 21 31 32 31 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 3 15 15 38 39 40 39 40 40 100.815 115.7222 119.5321 120.3276 120.0684 118.0937 116.282 123.3471 120.1607 119.93 121.7851 118.2849 116.3336 101.1061 107.2021 110.224 112.4359 108.7818 120.9028 118.4216 120.6748 120.5391 120.9239 118.4989 118.3855 121.6792 119.9325 120.3935 119.643 119.9617 120.6617 119.2421 120.0955 119.2164 120.3695 120.4142 110.8639 106.8732 107.5075 111.1414 110.4316 109.8977 119.8972 119.9658 120.137 119.4462 118.9944 121.5581 120.5205 119.3765 120.103 121.0016 119.1851 119.8133 119.2019 120.3598 120.4382 123.1718 110.5819 126.246 104.7089 109.9892 110.1591 111.3014 111.3058 109.3041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 8 8 8 22 22 21 21 21 6 6 5 5 4 4 29 29 4 4 8 8 4 4 4 7 7 7 6 6 10 10 6 6 9 9 7 7 25 25 7 7 26 26 5 5 17 17 5 5 16 16 9 9 27 27 10 10 28 28 1 1 31 31 32 32 11 11 33 33 11 11 34 34 16 16 35 35 17 17 36 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 15 15 15 21 21 22 22 22 5 5 6 6 11 11 11 11 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 21 21 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 23 24 21 31 32 3 15 38 39 40 11 29 7 8 16 17 16 17 9 10 9 10 1 23 24 1 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 18 33 18 33 19 34 19 34 13 30 13 30 12 30 12 30 2 3 2 3 2 3 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 -52.1476 -171.5041 74.6519 -86.837 151.9012 33.9574 -0.0332 179.7598 178.8974 -61.423 59.1258 -178.4401 15.842 -179.647 5.624 -174.3015 6.3146 -8.3068 172.3092 -18.8986 161.1166 156.0093 -23.9755 -63.4475 50.8451 172.4011 122.0192 -123.6882 -2.1322 -179.6447 0.0427 0.3406 -179.972 179.7011 -2.5772 -0.284 177.4378 -0.0488 179.4752 -179.7292 -0.2051 -0.0642 179.6217 -177.8403 1.8456 -179.4124 0.6399 -0.0174 -179.965 179.4631 -0.9527 0.0885 179.6727 -0.3036 179.6888 -179.8262 0.1663 0.3601 -179.6324 -179.3232 0.6843 -117.639 62.1462 1.0742 -179.1407 123.3133 -56.9015 -0.0036 -179.966 179.944 -0.0184 -0.1406 179.8934 -179.7138 0.3202 -0.0465 179.9335 179.9157 -0.1044 0.1196 -179.8603 -179.9146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:22,14,20,12,13,18,19,9,10,16,17,8,15,7,11,6,21,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:40SOO1N2NC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s6;s7;s7;s5;s9;s10;s12s13;s1;s11;s11;s16;s17;s18s19;s2s3s15;s2;s8;s8;s9;s10;s12;s13;s5;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669647 0.000000 3.120730 2.266331 0.000000 3.391533 6.461683 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AuxInfo=1/0/N:22,14,20,12,13,18,19,9,10,16,17,8,15,7,11,6,21,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:40SOO1N2NC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s6;s7;s7;s5;s9;s10;s12s13;s1;s11;s11;s16;s17;s18s19;s2s3s15;s2;s8;s8;s9;s10;s12;s13;s5;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.761232 0.000000 3.327797 2.328418 0.000000 3.486785 6.262072 5.304156 0.000000 3.263739 6.487177 5.849330 1.367243 0.000000 2.936592 5.489408 4.177447 1.335211 2.334913 0.000000 4.093376 5.805759 4.191661 2.400358 3.673765 1.489279 0.000000 1.934029 4.921621 3.547123 2.508175 2.844109 1.512546 2.601785 0.000000 5.366886 7.048247 5.522772 2.821057 4.178647 2.524640 1.426729 3.868038 0.000000 4.363383 5.265000 3.346936 3.695219 4.858955 2.545786 1.424265 3.046186 2.447423 0.000000 4.496215 7.599157 7.175068 2.412482 1.413743 3.629932 4.810256 4.255051 5.004927 6.093105 0.000000 6.537135 7.710694 6.079340 4.219975 5.581176 3.822059 2.465494 5.038242 1.407353 2.824815 6.363772 0.000000 5.747529 6.129644 4.209326 4.848762 6.108862 3.838110 2.463872 4.443329 2.818637 1.413086 7.251518 2.440704 0.000000 6.707997 7.315731 5.535878 5.070298 6.421463 4.346198 2.857083 5.280882 2.450926 2.455038 7.378668 1.417143 1.412376 0.000000 1.892550 2.392160 2.473874 3.915923 4.106882 3.311018 3.965010 2.948867 5.183524 3.950771 5.240299 6.135802 5.141970 6.128853 0.000000 4.893399 8.069274 7.916565 3.690339 2.434788 4.768708 6.075789 5.064836 6.391774 7.280772 1.421044 7.764378 8.512717 8.735327 5.829068 0.000000 5.660916 8.495684 7.984462 2.852970 2.474495 4.185915 5.031243 5.163358 4.819265 6.411475 1.419886 6.047217 7.378063 7.234771 6.136576 2.459481 0.000000 6.274753 9.312370 9.269356 4.860689 3.728179 6.042258 7.259263 6.450277 7.394079 8.524741 2.450538 8.715180 9.693797 9.789825 7.109238 1.410053 2.832384 0.000000 6.882987 9.678934 9.324544 4.260622 3.749681 5.593986 6.414247 6.524660 6.093897 7.798431 2.443506 7.236935 8.719483 8.485951 7.358653 2.821905 1.409554 2.441666 0.000000 7.158259 10.060347 9.913650 5.100321 4.250212 6.397999 7.414934 7.087099 7.278215 8.762206 2.836959 8.495732 9.796578 9.690403 7.797073 2.452891 2.459191 1.414922 1.415922 0.000000 2.815175 1.392358 1.253921 5.088081 5.444692 4.189975 4.483392 3.624115 5.782930 3.960919 6.667465 6.495448 4.949692 6.150211 1.516354 7.286638 7.535146 8.594875 8.802368 9.287956 0.000000 4.983242 1.485679 2.738520 7.516873 7.833827 6.603810 6.724134 5.958255 7.970759 5.917290 9.005378 8.456497 6.563515 7.834697 3.769977 9.503846 9.887305 10.769828 11.104841 11.520624 2.437515 0.000000 2.407130 5.813899 4.503351 2.788476 2.773776 2.162126 3.348881 1.108196 4.428896 3.939755 4.083353 5.652906 5.282895 6.018956 3.860031 4.742715 5.084166 6.111757 6.375942 6.825199 4.579941 6.840455 0.000000 2.489536 4.759099 2.972285 3.408182 3.919996 2.180989 2.693662 1.096699 4.053423 2.622518 5.329779 5.001086 3.937516 4.963804 3.217539 6.159068 6.167296 7.544223 7.548500 8.162378 3.412614 5.563582 1.792611 0.000000 5.595563 7.650752 6.296453 2.478365 3.734413 2.710429 2.172040 4.157876 1.093882 3.433370 4.307847 2.178990 3.912465 3.445969 5.586630 5.722839 3.916576 6.602126 5.125414 6.362627 6.409848 8.696304 4.534796 4.579762 0.000000 3.783182 4.418701 2.329410 4.067447 5.026437 2.791328 2.198404 2.747076 3.451831 1.095683 6.359413 3.919637 2.162139 3.434591 3.366352 7.408336 6.889570 8.725821 8.290707 9.125656 3.099951 4.989496 3.711388 2.079974 4.353161 0.000000 7.496278 8.723104 7.159818 4.866054 6.190267 4.693460 3.454400 5.991034 2.169798 3.920897 6.785326 1.096105 3.435983 2.182036 7.106098 8.205500 6.248687 9.024410 7.302445 8.637593 7.535573 9.487509 6.524810 6.026081 2.507571 5.015729 0.000000 6.233453 6.082955 4.116223 5.813162 7.017987 4.713989 3.450384 5.082221 3.914428 2.170392 8.215723 3.437373 1.095845 2.178966 5.517210 9.430759 8.414141 10.650105 9.765870 10.811430 5.019058 6.265963 5.946957 4.402376 5.008226 2.471407 4.346965 0.000000 2.466142 5.926942 5.423352 2.085611 1.032433 2.572150 4.042284 2.509268 4.821265 5.020578 2.106959 6.209719 6.368728 6.883749 3.629325 2.602359 3.386749 4.006265 4.547559 4.807300 4.950404 7.270407 2.369024 3.598670 4.548825 4.961518 6.927138 7.175637 0.000000 7.756663 8.092069 6.324769 6.139486 7.497288 5.441889 3.952799 6.349127 3.444107 3.448387 8.413784 2.186097 2.182277 1.095726 7.091784 9.785443 8.188496 10.804325 9.391390 10.638654 6.998188 8.482074 7.080694 5.968757 4.353342 4.335618 2.518537 2.516615 7.976700 0.000000 2.448603 2.418291 3.344901 4.478228 4.447711 4.140388 4.879217 3.855475 5.987766 4.966494 5.373010 6.960316 6.108675 7.023390 1.098606 5.773191 6.291553 6.954892 7.384643 7.689344 2.169776 3.903653 4.650104 4.251405 6.280947 4.436477 7.872323 6.482672 3.928408 7.967411 0.000000 2.460815 3.156826 2.816879 3.239395 3.721097 2.687282 3.140049 2.845078 4.232254 3.273843 4.827197 5.162210 4.414413 5.248945 1.103389 5.641881 5.515892 6.879829 6.774425 7.384156 2.164472 4.444843 3.850168 3.186139 4.637060 2.964974 6.093411 4.927976 3.523203 6.220235 1.802642 0.000000 4.373140 7.634262 7.583768 4.018663 2.657553 4.868986 6.289747 4.833816 6.825811 7.366163 2.186754 8.225008 8.681283 9.069780 5.515304 1.097510 3.453730 2.178699 3.919415 3.446863 6.920498 9.042531 4.441569 5.900719 6.290025 7.333611 8.778688 9.524645 2.379071 10.147740 5.419258 5.536016 0.000000 5.767387 8.396456 7.691547 2.519328 2.703333 3.785556 4.345474 4.997610 3.909135 5.745564 2.171103 5.056065 6.577802 6.300610 6.059463 3.442581 1.092563 3.924791 2.189183 3.456457 7.359149 9.726393 5.050362 5.899180 2.944463 6.359502 5.188683 7.641682 3.721593 7.212699 6.342155 5.288596 4.346751 0.000000 6.814303 9.825858 9.934858 5.821325 4.602017 6.936024 8.218584 7.185030 8.432645 9.440375 3.440378 9.770528 10.653784 10.813170 7.730030 2.169107 3.928189 1.095821 3.438122 2.181318 9.202975 11.279402 6.785503 8.273119 7.668125 9.563374 10.105725 11.581977 4.699052 11.841030 7.483303 7.623138 2.498637 5.020553 0.000000 7.793702 10.441448 10.030843 4.917668 4.636438 6.235078 6.858371 7.307860 6.320129 8.251730 3.433887 7.317416 9.035955 8.635906 8.138892 3.917999 2.166810 3.436276 1.096098 2.179332 9.549932 11.847769 7.209301 8.284499 5.292692 8.852076 7.220193 10.104410 5.510032 9.460026 8.187108 7.457235 5.015507 2.515993 4.346713 0.000000 8.217664 11.059252 10.984320 6.173238 5.345185 7.479970 8.459825 8.181143 8.248732 9.817221 3.931969 9.417647 10.817242 10.649967 8.830343 3.445278 3.450278 2.183399 2.185139 1.095012 10.330511 12.528915 7.901487 9.256382 7.296354 10.203562 9.482466 11.842442 5.884411 11.568327 8.667346 8.419490 4.351443 4.363035 2.517990 2.515628 0.000000 5.702114 2.059752 3.802163 8.311569 8.539586 7.494087 7.674559 6.869352 8.890244 6.929714 9.629724 9.387498 7.563394 8.793144 4.450188 10.031338 10.525302 11.240809 11.678186 12.019551 3.313439 1.098456 7.727666 6.560080 9.573523 6.036561 10.393948 7.268067 7.946740 9.421029 4.330703 5.165455 9.539254 10.422452 11.685843 12.429931 12.990971 0.000000 4.959151 2.131457 2.737848 7.738681 8.009140 6.736242 6.913049 5.880743 8.236006 6.057238 9.247465 8.751464 6.748706 8.095674 4.125894 9.706788 10.211940 11.021153 11.463121 11.845023 2.736674 1.102659 6.659474 5.370125 8.978845 5.032340 9.818219 6.404788 7.371331 8.757796 4.399236 4.893196 9.167292 10.075179 11.501583 12.250785 12.875323 1.817270 0.000000 5.490736 2.133618 2.708730 7.617859 8.115905 6.644339 6.518307 6.167136 7.678072 5.561844 9.310589 7.990271 5.991478 7.237955 4.121554 9.949931 10.072105 11.217596 11.322920 11.861276 2.722724 1.102686 7.129762 5.678723 8.490030 4.705560 8.998011 5.575581 7.668254 7.781230 4.397304 4.557099 9.587301 9.793951 11.809065 11.990975 12.878344 1.817341 1.798798 0.000000 0.3090315 0.1489698 0.1078781 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= 247 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12420 LenP2D= 38153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.91D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 250 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1314.91093487508 -1314.92816437100 -0.017229495917 -1315.15839979276 -0.230235421764 -1314.37426378153 0.784136011237 -1315.20493478934 -0.830671007810 -1315.28281264908 -0.077877859741 -1315.28590319278 -0.003090543704 -1315.28611266061 -0.000209467832 -1315.28619503183 -0.000082371220 -1315.28620161561 -0.000006583774 -1315.28623538444 -0.000033768829 -1315.28623566643 -0.000000281996 -1315.28623565606 0.000000010374 -1315.28623583161 -0.000000175552 -1315.28623585864 -0.000000027031 -1315.28623585993 -0.000000001286 -1315.28623586001 -0.000000000079 -1315.28623586002 -0.000000000015 -1315.28623586 18 1.310821267547e+03 -6.728141539108e+03 2.279796822079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07427870e+00 4.61990541e-01 3.91413748e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030163259 0.043240548 0.010028208 0.004284776 0.004505756 0.017445624 -0.013491933 -0.016733412 -0.065960025 0.006317709 -0.011648815 -0.001990536 0.011105270 -0.000172545 0.015681347 -0.011401441 -0.012984022 -0.006926974 0.010249081 0.010506167 -0.000935832 -0.005968720 -0.013455161 -0.034689874 0.005057017 -0.002344944 0.005595506 -0.004125182 0.003277128 -0.003846731 -0.014278782 0.012067398 -0.010498277 0.001583927 -0.005051576 0.009344656 -0.006603491 -0.002748243 -0.008286206 -0.007242662 -0.008384576 0.001730616 -0.006721129 -0.020541910 0.021869818 -0.001569345 -0.001134100 -0.001092867 -0.011108333 -0.005975991 -0.002130120 0.006517009 0.009054943 0.001814963 0.003915834 -0.007532870 0.002098874 0.010815804 -0.003471692 0.002172778 0.002397547 0.009402440 0.058932749 -0.005178762 0.002409581 0.004510861 0.002638977 0.002618292 0.004976206 0.009315417 0.000828329 0.006857080 0.002795817 0.002338697 0.001544504 -0.000148663 0.002343699 -0.003828453 -0.000075271 -0.002322856 0.004327091 -0.002815053 -0.001596181 -0.003226380 -0.000527507 0.002452507 -0.003087262 -0.003312421 -0.003784607 0.000981849 -0.001714775 -0.000367651 -0.010544207 0.000021971 0.005320117 -0.003739059 -0.003452851 0.006589456 -0.001034818 -0.002490787 0.000850984 -0.000591419 0.002799539 0.003267041 0.000742195 0.000910771 -0.003939010 0.000262875 0.005731059 -0.000989818 0.001073399 -0.006287830 0.002388020 -0.001425746 -0.003425264 0.003866813 -0.004701264 -0.004680582 -0.002147933 -0.003455150 0.065960025 0.012002308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1315.31676492668 -1315.31677706015 -0.000012133472 -1315.31677704699 0.000000013165 -1315.31677712422 -0.000000077232 -1315.31677714453 -0.000000020312 -1315.31677714939 -0.000000004861 -1315.31677714959 -0.000000000196 -1315.31677714958 0.000000000011 -1315.31677715 8 1.309667291753e+03 -6.671901498240e+03 2.252253295324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.102074 -18.823806 -18.775433 -14.057651 -14.036800 -10.045580 -9.960847 -9.952021 -9.949122 -9.947090 -9.944394 -9.916652 -9.906074 -9.905754 -9.903902 -9.901501 -9.901216 -9.900712 -9.898468 -9.898177 -9.897576 -9.897197 -7.702388 -5.725958 -5.721124 -5.711261 -1.023528 -0.945015 -0.942143 -0.805677 -0.771902 -0.755925 -0.745704 -0.701252 -0.683460 -0.673910 -0.668493 -0.655825 -0.649487 -0.597604 -0.573822 -0.558216 -0.540026 -0.532933 -0.518426 -0.514077 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41.479849 41.526194 191.684839 121.096248 29.116110 29.117027 22.045013 22.045864 15.957944 15.958552 15.955345 15.956591 15.955187 15.956293 15.954656 15.955528 15.955987 15.956174 15.955794 15.955908 15.955821 15.956309 15.954992 15.953956 15.954477 18.393719 17.453732 17.461351 17.473761 2.493604 2.824594 2.012290 1.725129 1.511862 1.639765 1.731667 1.633628 1.680603 1.604578 1.615319 1.635873 1.731267 1.941716 1.636834 1.501380 1.511415 1.563911 1.788740 1.661650 1.232536 1.298915 1.307087 1.292725 1.407613 1.336401 1.560777 1.393482 1.279669 1.348328 1.397577 1.420272 1.453013 1.438159 1.344102 1.197081 1.428996 1.250908 1.364591 1.431854 1.178319 2.163424 1.403779 1.113466 1.492690 1.370710 1.397159 1.717745 2.297641 1.334951 2.229112 1.999460 1.144854 1.211138 1.191073 1.960647 1.545228 1.835014 2.211858 1.373143 1.396810 1.642195 1.733223 1.998520 1.895812 2.055817 1.664032 1.342753 1.306833 1.438275 1.510055 1.567126 1.488494 1.315314 1.318595 1.235604 1.391358 1.176737 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2.765335 2.683063 2.713740 2.786824 2.711970 2.693175 2.625930 2.743077 2.582886 2.840932 2.739660 2.748840 2.766782 2.749980 2.804399 2.841524 2.966850 3.801915 3.135991 2.993062 3.982145 5.089908 5.217232 13.889630 13.843289 13.863584 29.736030 57.410985 57.411245 57.405694 57.391774 57.414363 57.408825 57.405563 57.405772 57.393694 57.393142 57.394867 57.391920 57.395819 57.395483 57.391493 57.381071 57.380767 80.092131 80.044539 105.849789 105.842424 495.246988 1.309667291753D+03 PT8995.900S 2018-04-12T20:41:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.216351 -0.255794 -0.214994 0.023444 -0.415994 0.031195 0.387555 -0.927173 -0.413389 -0.399477 0.452441 -0.232518 -0.227641 -0.242089 -0.812802 -0.438833 -0.356732 -0.199895 -0.200604 -0.265664 0.355428 -0.511201 0.293392 0.353015 0.265073 0.236850 0.231462 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1.29207 1.31197 1.33579 1.39470 1.45871 1.48349 1.51011 1.54958 1.64365 1.70181 5.13818 5.16758 5.24133 7.44304 22.27813 22.32799 22.35350 22.49005 22.51790 22.54322 22.55961 22.56551 22.57976 22.60322 22.62919 22.63670 22.67437 22.69562 22.70238 22.77183 22.79200 31.49064 31.56127 41.47985 41.52619 191.68484 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 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0.94093 0.02941 0.16861 0.27217 1.15914 0.83107 0.82490 0.76848 0.96505 0.97042 1.15913 0.14949 0.16672 0.42570 1.17432 0.81407 0.75533 0.36622 0.85706 0.88240 0.83882 -0.00426 0.04290 0.19138 1.17439 0.81387 0.75470 0.45905 0.91585 0.89507 0.78197 -0.21852 -0.12662 0.21022 1.17432 0.81412 0.71035 0.85284 0.96922 0.79257 0.88393 0.34905 0.10623 0.18395 1.17438 0.81400 0.75288 0.55520 0.95350 0.89881 0.75741 0.19617 0.05084 0.22375 1.17437 0.81395 0.75083 0.58009 0.91193 0.94305 0.76133 0.04552 0.17184 0.25063 1.17440 0.81413 0.77088 0.28398 0.81869 0.94391 0.81055 -0.04883 -0.16050 0.13795 1.17442 0.81413 0.75449 0.52536 0.91603 0.92798 0.76049 -0.02625 0.13474 0.24733 1.17441 0.81411 0.75471 0.52623 0.93928 0.90634 0.75920 0.16813 -0.02094 0.23642 1.17442 0.81417 0.75546 0.52879 0.91866 0.92121 0.76095 0.02838 0.09966 0.24203 1.17426 0.81417 0.71335 0.85132 0.84156 0.97620 0.85430 0.11178 0.25973 0.17079 1.17433 0.81417 0.74696 0.53992 0.90740 0.90362 0.81852 0.11938 0.14059 0.25549 1.17434 0.81415 0.75088 0.52963 0.91851 0.91085 0.79911 0.08421 0.16288 0.21600 1.17443 0.81417 0.75718 0.51294 0.90411 0.91959 0.77744 0.03706 0.09347 0.20159 1.17443 0.81414 0.75641 0.52405 0.90189 0.92040 0.77723 -0.00502 0.09964 0.22997 1.17440 0.81421 0.75284 0.52693 0.92145 0.89260 0.79556 0.15882 -0.00076 0.22901 1.17468 0.81404 0.81237 0.19982 0.90199 0.75717 0.76672 -0.00382 0.08926 0.11328 1.17437 0.81434 0.75230 0.67617 0.67621 0.96977 0.98254 0.05994 0.19829 0.20105 0.50330 0.21169 0.50948 0.17331 0.51371 0.22782 0.51152 0.21305 0.51634 0.25933 0.51629 0.25584 0.48518 0.21503 0.51606 0.25657 0.50466 0.20059 0.49976 0.19598 0.51464 0.26142 0.51160 0.22201 0.51616 0.26045 0.51606 0.26069 0.51581 0.25701 0.51264 0.24901 0.50933 0.24356 0.50921 0.24546 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.145696 -0.260844 -0.249671 -0.024650 -0.420094 0.081766 0.340018 -0.836586 -0.376942 -0.403537 0.454860 -0.228727 -0.257901 -0.243730 -0.767465 -0.420372 -0.360559 -0.191978 -0.193146 -0.265057 0.374486 -0.504993 0.285010 0.317206 0.258468 0.275430 0.224329 0.227869 0.299793 0.227372 0.294748 0.304257 0.223937 0.266393 0.223388 0.223259 0.227179 0.238341 0.247111 0.245336 0.00000 -6.11677148e-01 7.41081856e-01 3.48058649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5547 1.8836 0.8847 2.5977 -119.3096 -125.2469 -138.8041 -5.7158 -5.2473 -0.5889 8.4773 2.5400 -11.0172 -5.7158 -5.2473 -0.5889 -25.7471 -36.9868 10.8831 -16.7210 52.6146 63.1884 0.2620 8.9792 28.6924 -27.7697 -7520.5484 -3693.5796 -655.1455 -77.9570 -84.1492 113.0833 -196.1409 -91.0013 -195.9848 -1679.0538 -1578.4593 -819.7567 -8.8154 -86.1003 6.8627 0 -1315.3167771 9.189E-9 1.067E-5 6.3026388,1.8884057,-8.1910444,-4.2495304,-3.9012354,-0.4378683 C01 [X(C17H18N2O2S1)] -0.6116771 0.7410819 0.3480586 @ 0.000002153 -0.000028413 -0.000034925 0.000024819 -0.000029372 -0.000019549 0.000002228 -0.000005326 -0.000016450 0.000002810 -0.000000759 0.000000830 0.000014663 0.000003664 -0.000008148 -0.000017112 -0.000021139 -0.000003722 0.000010298 0.000009324 0.000000434 -0.000001454 0.000046137 0.000027199 -0.000004074 -0.000009086 0.000009084 -0.000000081 0.000000897 0.000002024 -0.000007589 -0.000008539 0.000001369 -0.000000878 0.000007386 0.000005447 0.000001773 -0.000000422 0.000006238 -0.000005488 -0.000004867 0.000009433 -0.000009931 -0.000008664 0.000009128 0.000006119 -0.000001765 -0.000003010 -0.000000669 0.000003718 0.000005267 -0.000000853 -0.000002842 -0.000002885 -0.000001099 0.000000130 -0.000000246 0.000002149 0.000000173 -0.000001024 -0.000009224 0.000039145 0.000027933 -0.000019037 0.000014960 -0.000015299 0.000001797 -0.000010955 -0.000006314 0.000003435 -0.000001302 -0.000004560 -0.000002771 -0.000000412 0.000007800 -0.000004687 -0.000006345 0.000004533 0.000000566 0.000000975 0.000010695 -0.000001918 0.000001137 0.000005734 -0.000003327 -0.000000400 0.000007186 -0.000002967 0.000003038 0.000008603 0.000005152 0.000003793 -0.000005976 0.000001853 0.000005351 -0.000004016 0.000001353 -0.000003903 -0.000007984 0.000000717 -0.000001421 0.000002694 -0.000000107 -0.000001292 -0.000005383 -0.000000919 -0.000000288 0.000003457 -0.000001014 -0.000001652 0.000000975 0.000005305 0.000005810 -0.000008927 0.000003353 -0.000001556 -0.000006977 0.000004658 0.000005079 -0.000000666 296.2590999999998 AuxInfo=1/0/N:22,14,20,12,13,18,19,9,10,16,17,8,15,7,11,6,21,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:40SOO1N2NC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s6;s7;s7;s5;s9;s10;s12s13;s1;s11;s11;s16;s17;s18s19;s2s3s15;s2;s8;s8;s9;s10;s12;s13;s5;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000290030 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2590999999998 0 1 AuxInfo=1/0/N:22,14,20,12,13,18,19,9,10,16,17,8,15,7,11,6,21,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:40SOO1N2NC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s6;s7;s7;s5;s9;s10;s12s13;s1;s11;s11;s16;s17;s18s19;s2s3s15;s2;s8;s8;s9;s10;s12;s13;s5;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10615.inp" -scrdir="/scratch/" chk=000290030-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 000290030 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000044 0.116323 0.027213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.433362e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.6640908445 264 612 264 83 83 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:22,14,20,12,13,18,19,9,10,16,17,8,15,7,11,6,21,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:40SOO1N2NC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s6;s7;s7;s5;s9;s10;s12s13;s1;s11;s11;s16;s17;s18s19;s2s3s15;s2;s8;s8;s9;s10;s12;s13;s5;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.761233 0.000000 3.327797 2.328418 0.000000 3.486786 6.262072 5.304156 0.000000 3.263740 6.487178 5.849329 1.367243 0.000000 2.936593 5.489408 4.177446 1.335211 2.334913 0.000000 4.093376 5.805760 4.191660 2.400358 3.673765 1.489280 0.000000 1.934029 4.921622 3.547123 2.508174 2.844108 1.512546 2.601786 0.000000 5.366886 7.048247 5.522771 2.821057 4.178646 2.524640 1.426728 3.868037 0.000000 4.363384 5.265000 3.346935 3.695219 4.858956 2.545787 1.424266 3.046186 2.447423 0.000000 4.496215 7.599158 7.175068 2.412482 1.413744 3.629933 4.810256 4.255051 5.004928 6.093105 0.000000 6.537135 7.710693 6.079340 4.219975 5.581176 3.822059 2.465494 5.038242 1.407353 2.824814 6.363773 0.000000 5.747529 6.129643 4.209325 4.848763 6.108862 3.838110 2.463872 4.443329 2.818637 1.413086 7.251519 2.440705 0.000000 6.707997 7.315731 5.535878 5.070298 6.421462 4.346199 2.857083 5.280883 2.450926 2.455038 7.378669 1.417143 1.412377 0.000000 1.892550 2.392161 2.473874 3.915923 4.106882 3.311018 3.965010 2.948868 5.183524 3.950772 5.240299 6.135802 5.141970 6.128853 0.000000 4.893399 8.069274 7.916564 3.690339 2.434788 4.768708 6.075789 5.064836 6.391774 7.280773 1.421044 7.764378 8.512717 8.735327 5.829068 0.000000 5.660917 8.495685 7.984462 2.852969 2.474494 4.185915 5.031242 5.163357 4.819265 6.411475 1.419886 6.047217 7.378063 7.234771 6.136576 2.459481 0.000000 6.274753 9.312371 9.269355 4.860689 3.728179 6.042258 7.259263 6.450277 7.394079 8.524741 2.450537 8.715180 9.693797 9.789825 7.109237 1.410053 2.832384 0.000000 6.882987 9.678934 9.324543 4.260622 3.749681 5.593986 6.414247 6.524660 6.093897 7.798431 2.443506 7.236935 8.719484 8.485951 7.358653 2.821905 1.409554 2.441665 0.000000 7.158259 10.060348 9.913650 5.100321 4.250212 6.397999 7.414934 7.087099 7.278215 8.762206 2.836959 8.495732 9.796578 9.690403 7.797073 2.452892 2.459191 1.414922 1.415922 0.000000 2.815175 1.392358 1.253922 5.088082 5.444692 4.189975 4.483393 3.624116 5.782930 3.960919 6.667465 6.495448 4.949692 6.150211 1.516354 7.286638 7.535146 8.594876 8.802367 9.287956 0.000000 4.983243 1.485679 2.738521 7.516874 7.833827 6.603810 6.724135 5.958256 7.970759 5.917291 9.005379 8.456497 6.563515 7.834697 3.769978 9.503847 9.887306 10.769828 11.104841 11.520624 2.437516 0.000000 2.407129 5.813899 4.503351 2.788476 2.773776 2.162126 3.348881 1.108195 4.428895 3.939755 4.083353 5.652906 5.282895 6.018956 3.860030 4.742715 5.084166 6.111757 6.375942 6.825199 4.579941 6.840455 0.000000 2.489537 4.759099 2.972284 3.408182 3.919996 2.180989 2.693662 1.096700 4.053423 2.622518 5.329779 5.001085 3.937516 4.963803 3.217539 6.159069 6.167296 7.544224 7.548500 8.162378 3.412614 5.563582 1.792611 0.000000 5.595563 7.650752 6.296452 2.478365 3.734413 2.710429 2.172040 4.157876 1.093883 3.433370 4.307847 2.178990 3.912466 3.445970 5.586629 5.722839 3.916575 6.602126 5.125413 6.362627 6.409849 8.696305 4.534796 4.579762 0.000000 3.783183 4.418701 2.329410 4.067447 5.026436 2.791327 2.198404 2.747077 3.451830 1.095683 6.359413 3.919637 2.162139 3.434591 3.366353 7.408336 6.889570 8.725821 8.290707 9.125656 3.099951 4.989497 3.711388 2.079973 4.353161 0.000000 7.496278 8.723104 7.159817 4.866054 6.190267 4.693460 3.454399 5.991034 2.169798 3.920897 6.785326 1.096106 3.435984 2.182036 7.106098 8.205501 6.248687 9.024410 7.302445 8.637593 7.535574 9.487509 6.524810 6.026081 2.507572 5.015729 0.000000 6.233453 6.082955 4.116223 5.813162 7.017987 4.713989 3.450384 5.082221 3.914427 2.170391 8.215723 3.437373 1.095845 2.178966 5.517211 9.430760 8.414141 10.650105 9.765870 10.811430 5.019058 6.265963 5.946957 4.402375 5.008226 2.471406 4.346965 0.000000 2.466142 5.926943 5.423352 2.085611 1.032433 2.572151 4.042285 2.509268 4.821265 5.020578 2.106959 6.209719 6.368728 6.883749 3.629325 2.602359 3.386749 4.006265 4.547559 4.807300 4.950404 7.270408 2.369024 3.598670 4.548825 4.961518 6.927138 7.175637 0.000000 7.756663 8.092069 6.324769 6.139486 7.497288 5.441889 3.952798 6.349127 3.444107 3.448387 8.413784 2.186097 2.182278 1.095726 7.091784 9.785443 8.188496 10.804325 9.391390 10.638654 6.998189 8.482075 7.080694 5.968756 4.353343 4.335618 2.518537 2.516615 7.976701 0.000000 2.448603 2.418291 3.344901 4.478228 4.447711 4.140388 4.879217 3.855475 5.987766 4.966494 5.373010 6.960316 6.108674 7.023390 1.098606 5.773190 6.291552 6.954892 7.384642 7.689344 2.169776 3.903653 4.650104 4.251405 6.280947 4.436477 7.872323 6.482672 3.928408 7.967411 0.000000 2.460815 3.156827 2.816878 3.239395 3.721098 2.687281 3.140049 2.845078 4.232254 3.273843 4.827198 5.162209 4.414413 5.248945 1.103389 5.641881 5.515892 6.879829 6.774425 7.384157 2.164472 4.444844 3.850167 3.186138 4.637060 2.964974 6.093411 4.927976 3.523204 6.220235 1.802642 0.000000 4.373140 7.634262 7.583767 4.018663 2.657553 4.868986 6.289747 4.833816 6.825811 7.366163 2.186754 8.225008 8.681283 9.069780 5.515304 1.097511 3.453731 2.178700 3.919415 3.446864 6.920498 9.042531 4.441569 5.900719 6.290025 7.333611 8.778688 9.524645 2.379071 10.147740 5.419257 5.536016 0.000000 5.767388 8.396456 7.691547 2.519328 2.703333 3.785556 4.345474 4.997610 3.909135 5.745565 2.171104 5.056065 6.577803 6.300610 6.059463 3.442581 1.092563 3.924790 2.189183 3.456457 7.359149 9.726394 5.050362 5.899180 2.944462 6.359502 5.188683 7.641682 3.721593 7.212699 6.342155 5.288596 4.346752 0.000000 6.814303 9.825859 9.934858 5.821324 4.602017 6.936024 8.218584 7.185030 8.432645 9.440375 3.440377 9.770528 10.653784 10.813170 7.730030 2.169107 3.928189 1.095821 3.438122 2.181318 9.202976 11.279403 6.785503 8.273120 7.668125 9.563374 10.105725 11.581977 4.699052 11.841029 7.483303 7.623138 2.498638 5.020552 0.000000 7.793702 10.441449 10.030843 4.917668 4.636438 6.235078 6.858371 7.307860 6.320130 8.251731 3.433887 7.317417 9.035956 8.635906 8.138892 3.918000 2.166811 3.436276 1.096099 2.179332 9.549932 11.847770 7.209302 8.284500 5.292691 8.852076 7.220194 10.104411 5.510032 9.460026 8.187108 7.457235 5.015508 2.515993 4.346712 0.000000 8.217664 11.059252 10.984319 6.173238 5.345185 7.479971 8.459825 8.181143 8.248733 9.817221 3.931969 9.417647 10.817243 10.649967 8.830343 3.445278 3.450278 2.183399 2.185139 1.095012 10.330511 12.528915 7.901487 9.256382 7.296353 10.203562 9.482467 11.842443 5.884410 11.568327 8.667346 8.419490 4.351444 4.363035 2.517989 2.515628 0.000000 5.702115 2.059752 3.802164 8.311570 8.539587 7.494088 7.674560 6.869353 8.890244 6.929715 9.629725 9.387498 7.563394 8.793145 4.450189 10.031338 10.525303 11.240810 11.678186 12.019551 3.313439 1.098456 7.727666 6.560081 9.573524 6.036562 10.393949 7.268068 7.946741 9.421030 4.330704 5.165456 9.539254 10.422452 11.685844 12.429932 12.990972 0.000000 4.959151 2.131457 2.737849 7.738681 8.009141 6.736242 6.913050 5.880744 8.236006 6.057238 9.247466 8.751464 6.748706 8.095675 4.125895 9.706788 10.211940 11.021154 11.463121 11.845024 2.736674 1.102658 6.659474 5.370125 8.978845 5.032341 9.818219 6.404788 7.371332 8.757796 4.399237 4.893196 9.167292 10.075180 11.501584 12.250786 12.875324 1.817270 0.000000 5.490736 2.133617 2.708731 7.617859 8.115905 6.644339 6.518307 6.167137 7.678072 5.561844 9.310589 7.990271 5.991477 7.237955 4.121555 9.949931 10.072104 11.217596 11.322919 11.861276 2.722724 1.102686 7.129762 5.678722 8.490030 4.705561 8.998011 5.575582 7.668255 7.781231 4.397304 4.557099 9.587301 9.793952 11.809065 11.990975 12.878344 1.817341 1.798797 0.000000 C17H18N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:22,14,20,12,13,18,19,9,10,16,17,8,15,7,11,6,21,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:40SOO1N2NC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s6;s7;s7;s5;s9;s10;s12s13;s1;s11;s11;s16;s17;s18s19;s2s3s15;s2;s8;s8;s9;s10;s12;s13;s5;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3090315 0.1489698 0.1078781 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= 14878 NPrTT= 75206 LenC2= 12420 LenP2D= 38153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.91D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 248 248 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1314.93844269124 -1314.86112764011 0.077315051131 -1315.13173465013 -0.270607010021 -1315.08922263580 0.042512014331 -1315.28953585393 -0.200313218134 -1315.31419257986 -0.024656725931 -1315.31616837322 -0.001975793364 -1315.31667760807 -0.000509234847 -1315.31674652851 -0.000068920435 -1315.31675674441 -0.000010215902 -1315.31681093990 -0.000054195493 -1315.31681026706 0.000000672837 -1315.31681132738 -0.000001060318 -1315.31681141510 -0.000000087721 -1315.31681151910 -0.000000103991 -1315.31681152517 -0.000000006077 -1315.31681152547 -0.000000000297 -1315.31681152557 -0.000000000096 -1315.31681152555 0.000000000020 -1315.31681153 19 1.309667148551e+03 -6.671901002720e+03 2.252252951799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134323. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.13D+03 2.55D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.58D+02 2.87D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 8.92D-01 7.86D-02. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 3.97D-04 1.33D-03. 91 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 7.62D-08 2.54D-05. 14 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 7.84D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.92D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 588 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.072 -49.765 264.570 -14.934 -16.696 133.516 688.061 -121.842 506.071 -51.795 -42.863 248.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3753.500S 2018-04-12T20:57:24.000+02:00 -88.10209 -18.82382 -18.77545 -14.05765 -14.03681 -10.04559 -9.96085 -9.95203 -9.94911 -9.94710 -9.94441 -9.91665 -9.90607 -9.90575 -9.90390 -9.90150 -9.90121 -9.90070 -9.89846 -9.89817 -9.89756 -9.89719 -7.70240 -5.72597 -5.72114 -5.71128 -1.02354 -0.94502 -0.94214 -0.80568 -0.77190 -0.75593 -0.74571 -0.70125 -0.68346 -0.67391 -0.66849 -0.65583 -0.64948 -0.59761 -0.57382 -0.55821 -0.54002 -0.53293 -0.51843 -0.51408 -0.48824 -0.46643 -0.46324 -0.44647 -0.44324 -0.43377 -0.42772 -0.41216 -0.40755 -0.40412 -0.39292 -0.38727 -0.38637 -0.38382 -0.37684 -0.37251 -0.36858 -0.36515 -0.35461 -0.34582 -0.32598 -0.31946 -0.31643 -0.31088 -0.30717 -0.30144 -0.29354 -0.29332 -0.27238 -0.25900 -0.24840 -0.23932 -0.22442 -0.22191 -0.21961 -0.20783 -0.17037 -0.08150 -0.07242 -0.03497 -0.03295 -0.02044 -0.01424 0.00152 0.02197 0.04257 0.07253 0.08571 0.09719 0.10251 0.10432 0.10654 0.11095 0.11885 0.12568 0.12970 0.13386 0.13577 0.13875 0.14252 0.14487 0.15307 0.16121 0.16229 0.16408 0.16509 0.17561 0.18068 0.19638 0.20650 0.21263 0.21752 0.22349 0.22428 0.22681 0.23781 0.23882 0.25425 0.25621 0.26336 0.26756 0.27592 0.27843 0.27958 0.28489 0.29003 0.29709 0.30151 0.30437 0.32158 0.32922 0.33463 0.33553 0.34027 0.34367 0.35275 0.35697 0.35925 0.36111 0.36585 0.37196 0.38097 0.38532 0.39118 0.39372 0.39652 0.40409 0.40832 0.41026 0.41513 0.41856 0.42902 0.43163 0.43787 0.44382 0.44703 0.45007 0.45752 0.47151 0.47343 0.48060 0.48228 0.49118 0.50054 0.51069 0.53756 0.56220 0.57179 0.58816 0.60080 0.60171 0.60842 0.61886 0.62493 0.63028 0.63896 0.64672 0.65617 0.66341 0.67116 0.67360 0.68803 0.70294 0.70513 0.72479 0.73751 0.74840 0.76325 0.79303 0.82290 0.83017 0.84814 0.87416 0.88718 0.90245 0.90999 0.92095 0.92877 0.94796 0.96523 0.97774 0.98993 0.99752 1.00248 1.01237 1.01950 1.03402 1.03739 1.04265 1.07878 1.08708 1.10155 1.12244 1.12595 1.13899 1.14954 1.16973 1.18549 1.19106 1.22215 1.26295 1.26647 1.29207 1.31197 1.33577 1.39472 1.45871 1.48349 1.51008 1.54955 1.64364 1.70181 5.13817 5.16756 5.24132 7.44303 22.27813 22.32799 22.35349 22.49005 22.51789 22.54323 22.55961 22.56551 22.57976 22.60321 22.62919 22.63670 22.67437 22.69562 22.70239 22.77183 22.79201 31.49064 31.56127 41.47984 41.52618 191.68482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.145790 -0.260804 -0.249625 -0.024632 -0.420042 0.081559 0.340058 -0.836708 -0.376910 -0.403553 0.455007 -0.228669 -0.257957 -0.243772 -0.767499 -0.420386 -0.360650 -0.191990 -0.193133 -0.265054 0.374378 -0.505033 0.285041 0.317250 0.258470 0.275468 0.224309 0.227887 0.299786 0.227380 0.294776 0.304285 0.223920 0.266407 0.223392 0.223236 0.227185 0.238348 0.247128 0.245355 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N C C C C C C C C C C C C C C C C C 0.145790 -0.260804 -0.249625 -0.024632 -0.120256 0.081559 0.340058 -0.234417 -0.118439 -0.128085 0.455007 -0.004360 -0.030070 -0.016392 -0.168439 -0.196466 -0.094243 0.031402 0.030103 -0.037869 0.374378 0.225798 0.00000 -6.88766381e-01 -7.05391897e-01 -2.70287121e-01 3.75071703e+02 -4.97650695e+01 2.64570082e+02 -1.49344709e+01 -1.66957432e+01 1.33516161e+02 -3.9175 -0.0011 0.0010 0.0016 2.0993 7.7981 15.4509 20.5052 39.3693 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8429 19.9212 39.3559 50.6721 51.1153 57.4646 68.2163 74.1765 95.1260 103.5580 137.2121 167.1181 184.8998 227.0230 237.9745 239.4977 263.4571 279.6163 301.6587 313.2587 371.6910 390.0673 406.7400 407.4984 462.5999 499.2893 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