Gaussian 09 GINC-KIMIK2097 CBGUSER 000146070 EM64L-G09RevD.01 21-Jul-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 252.18339999999984 0 1 AuxInfo=1/0/N:17,18,14,15,20,16,11,12,19,6,13,9,5,8,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:34O1O1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s3s6;s5;s3s4;s9;s9;s10;s11;s12;s13;s13;s14s15;s4;s16s19;s5;s6;s6;s11;s12;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29554.inp" -scrdir="/scratch/" chk=000146070.chk nprocshared=8 mem=21GB #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 000146070 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 16 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 5 5 5 5 6 6 6 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 7 8 7 8 10 10 19 6 7 9 21 8 22 23 11 12 13 14 24 15 25 16 17 18 26 18 27 20 28 29 30 31 32 20 33 34 1.2247 1.224 1.3903 1.389 1.4328 1.3562 1.3519 1.5226 1.5103 1.5131 1.0975 1.5026 1.0976 1.0922 1.3948 1.3949 1.3903 1.3949 1.0853 1.3949 1.0867 1.3904 1.4909 1.3949 1.0861 1.3949 1.086 1.3904 1.0866 1.0956 1.0949 1.0947 1.0861 1.3857 1.085 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 10 6 6 6 7 7 9 5 5 5 8 8 22 1 1 3 2 2 3 5 5 11 3 3 4 9 9 14 9 9 15 10 10 16 11 11 18 12 12 18 13 13 20 13 13 13 29 29 30 14 14 15 4 4 20 16 16 19 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 8 10 10 19 7 9 21 9 21 21 8 22 23 22 23 23 3 5 5 3 6 6 11 12 12 4 13 13 14 24 24 15 25 25 16 17 17 18 26 26 18 27 27 20 28 28 29 30 31 30 31 31 15 32 32 20 33 33 19 34 34 112.2348 123.9445 123.8171 116.7275 104.0429 114.6607 108.3672 111.6002 108.8373 109.0995 104.7459 109.7766 116.0878 106.5202 111.9848 107.348 129.539 122.2214 108.2377 129.8507 122.0249 108.121 120.0003 120.0009 119.9988 117.9441 118.7173 123.3386 119.9981 122.4153 117.5564 120.0053 120.6943 119.3003 118.248 122.1779 119.5742 120.0063 120.0289 119.963 119.9936 120.0102 119.9961 119.7442 121.0583 119.1975 111.6954 110.657 110.731 107.1387 107.1042 109.3754 119.9979 120.0037 119.9983 124.039 115.1711 120.7899 117.9027 121.0234 121.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 7 7 10 10 7 7 8 8 19 19 10 10 7 7 7 9 9 9 21 21 21 6 6 9 9 21 21 6 6 7 7 21 21 5 5 22 22 23 23 5 5 12 12 5 5 11 11 3 3 4 4 9 9 24 24 9 9 25 25 10 10 17 17 10 10 10 16 16 16 11 11 26 26 12 12 27 27 13 13 28 28 4 4 33 33 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 10 10 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 1 5 1 5 2 6 2 6 4 13 4 13 3 13 20 33 8 22 23 8 22 23 8 22 23 1 3 1 3 1 3 11 12 11 12 11 12 2 3 2 3 2 3 14 24 14 24 15 25 15 25 16 17 16 17 18 26 18 26 18 27 18 27 20 28 20 28 29 30 31 29 30 31 15 32 15 32 14 32 14 32 19 34 19 34 16 34 16 34 -174.6464 4.8518 6.0204 -174.4814 -173.4624 5.8595 5.8718 -174.8063 -90.7307 89.2516 90.0122 -90.0055 179.9862 0.0048 -0.0002 179.996 15.9514 -98.0717 139.9998 -106.2155 139.7614 17.8329 131.6565 17.6335 -104.295 166.3916 -13.151 -69.4409 111.0165 51.0176 -128.525 27.9462 -152.0334 -90.0197 90.0007 149.6755 -30.304 165.5571 -13.8289 -78.147 102.467 38.9273 -140.4587 -179.986 2.0617 -0.0065 -177.9588 179.9972 -0.1144 0.0177 179.906 -179.9867 -0.0045 -0.0054 179.9768 -0.0101 -179.5165 178.0401 -1.4663 -0.0124 179.9374 -179.9023 0.0475 0.0013 179.9887 -179.9814 0.0061 179.5544 -61.1747 60.2777 -0.4636 118.8073 -119.7404 0.0154 -179.8643 179.5222 -0.3576 -0.0042 179.8756 -179.954 -0.0742 0.0029 -179.9995 -179.9848 0.0128 -0.0036 179.9988 -179.9996 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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= 11026 NPrTT= 57078 LenC2= 9907 LenP2D= 32634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.12D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00213 0.00553 0.00924 0.01171 0.01591 0.01628 0.01751 0.02042 0.02079 0.02145 0.02150 0.02155 0.02159 0.02161 0.02173 0.02204 0.02218 0.02233 0.02241 0.02260 0.02269 0.02423 0.02780 0.03276 0.04280 0.04681 0.05146 0.05903 0.06855 0.07200 0.07271 0.08714 0.09819 0.13895 0.15732 0.15851 0.15901 0.15995 0.15998 0.16000 0.16002 0.16006 0.16057 0.16062 0.16241 0.20301 0.20882 0.22001 0.22056 0.22175 0.22955 0.23653 0.23928 0.24361 0.24783 0.24906 0.25016 0.25411 0.27783 0.28979 0.29825 0.31591 0.32587 0.33772 0.33943 0.34030 0.34222 0.34343 0.34456 0.34788 0.35192 0.35220 0.35267 0.35276 0.35306 0.35410 0.35502 0.35755 0.40045 0.41635 0.42273 0.42858 0.44295 0.45017 0.45612 0.46071 0.46482 0.46543 0.47131 0.48198 0.48415 0.52287 0.53793 0.85846 0.93190 RFO step: Lambda=-1.66040266D-08. 1 2 0.00130142 0.00000059 0.00000043 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.36300 2.35561 2.68328 2.70894 2.72949 2.56604 2.57090 2.92746 2.92921 2.89639 2.08477 2.89324 2.08909 2.08025 2.68140 2.67746 2.68859 2.66894 2.07319 2.66974 2.07165 2.68043 2.85758 2.67231 2.07073 2.67133 2.07039 2.66666 2.07070 2.08450 2.08910 2.08777 2.07028 2.67033 2.06975 2.06796 1.96870 2.16059 2.14963 2.05483 1.81218 2.01356 1.95511 1.91447 1.86696 1.89478 1.84928 1.94379 1.99186 1.87470 1.92733 1.87414 2.18568 2.21477 1.88251 2.18300 2.23258 1.86760 2.12019 2.08812 2.07421 2.00352 2.09894 2.18072 2.10384 2.10143 2.07790 2.10634 2.08523 2.09160 2.01992 2.14013 2.12313 2.09869 2.08997 2.09453 2.09693 2.09049 2.09577 2.10267 2.08008 2.10041 1.93608 1.92797 1.94901 1.89033 1.88977 1.86829 2.08634 2.09813 2.09872 2.13881 2.02481 2.11955 2.06933 2.11512 2.09873 -3.06695 0.09581 -0.02196 3.14081 -3.05195 0.08689 0.18554 -2.95880 -1.99094 1.14805 1.04424 -2.09995 -3.13695 0.00738 -0.01369 3.13384 0.27727 -1.75593 2.40172 -1.81802 2.43197 0.30644 2.28567 0.25248 -1.87306 2.93081 -0.23240 -1.19112 1.92885 0.86072 -2.30250 0.62308 -2.55826 -1.41524 1.68660 2.83355 -0.34779 2.90732 -0.23142 -1.29656 1.84788 0.74198 -2.39676 3.11137 -0.03767 0.00921 -3.13983 -3.11129 0.02398 -0.00839 3.12687 -3.13504 0.00254 0.00367 3.14126 -0.00481 3.13708 -3.13906 0.00283 0.00315 -3.13721 -3.13209 0.01073 -0.00874 3.14047 3.13682 0.00284 2.88381 -1.30303 0.77406 -0.26202 1.83433 -2.37177 -0.00057 3.14007 3.14073 -0.00182 0.00140 -3.13924 -3.14143 0.00112 0.00307 -3.13637 3.13695 -0.00248 0.00872 -3.13501 -3.13913 0.00032 -0.00002 0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 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 0.00000 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 -0.00001 -0.00001 -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 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 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0.00029 0.00025 0.00010 0.00020 0.00016 0.00026 0.00016 0.00026 -0.00005 -0.00010 -0.00002 -0.00007 0.00005 0.00005 0.00002 0.00002 0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00013 -0.00009 -0.00013 -0.00010 -0.00006 -0.00010 0.00005 -0.00001 0.00003 -0.00003 -0.00005 0.00001 -0.00002 0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00005 0.00000 -0.00003 -0.00003 0.00001 0.00006 -0.00015 0.00006 -0.00005 0.00002 0.00002 -0.00005 -0.00004 0.00000 0.00000 -0.00004 0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00005 -0.00009 0.00003 0.00000 0.00010 -0.00005 -0.00012 0.00015 -0.00002 -0.00005 0.00007 0.00008 -0.00012 0.00009 -0.00008 -0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00014 0.00009 -0.00010 0.00009 0.00001 -0.00008 0.00007 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00008 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00007 0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00012 -0.00023 -0.00032 -0.00042 -0.00035 -0.00044 -0.00015 -0.00023 -0.00003 0.00000 -0.00025 -0.00021 0.00007 0.00004 -0.00004 0.00012 -0.00101 -0.00121 -0.00114 -0.00124 -0.00144 -0.00137 -0.00103 -0.00123 -0.00116 0.00067 0.00078 0.00076 0.00086 0.00077 0.00088 0.00086 0.00097 0.00065 0.00076 0.00062 0.00073 0.00083 0.00092 0.00101 0.00109 0.00098 0.00107 0.00011 0.00018 0.00000 0.00007 -0.00014 -0.00013 -0.00003 -0.00002 -0.00005 -0.00017 -0.00001 -0.00013 0.00006 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00011 0.00012 -0.00098 -0.00104 -0.00102 -0.00111 -0.00117 -0.00114 -0.00009 0.00001 -0.00007 0.00003 0.00006 -0.00004 0.00006 -0.00005 -0.00001 0.00003 -0.00001 0.00002 0.00003 0.00000 -0.00015 -0.00018 -0.00003 0.00003 0.00007 -0.00017 0.00008 -0.00006 0.00003 0.00003 -0.00006 -0.00005 0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00005 -0.00011 0.00003 0.00000 0.00012 -0.00002 -0.00013 0.00012 -0.00005 -0.00004 0.00008 0.00012 -0.00017 0.00011 -0.00010 -0.00003 -0.00003 0.00001 0.00002 0.00004 -0.00014 0.00010 -0.00011 0.00010 0.00001 -0.00006 0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00007 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00014 -0.00014 -0.00041 -0.00042 -0.00044 -0.00062 -0.00015 -0.00034 0.00016 0.00017 -0.00014 -0.00013 0.00004 0.00004 -0.00002 0.00012 -0.00116 -0.00140 -0.00133 -0.00138 -0.00163 -0.00155 -0.00121 -0.00146 -0.00138 0.00082 0.00083 0.00094 0.00094 0.00093 0.00094 0.00112 0.00120 0.00090 0.00097 0.00090 0.00098 0.00093 0.00112 0.00117 0.00135 0.00114 0.00133 0.00006 0.00008 -0.00001 0.00001 -0.00008 -0.00007 -0.00001 0.00000 -0.00004 -0.00013 -0.00003 -0.00012 0.00004 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00010 0.00012 -0.00110 -0.00113 -0.00114 -0.00120 -0.00123 -0.00124 -0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00006 -0.00002 0.00004 0.00001 -0.00005 -0.00015 -0.00020 2.36297 2.35564 2.68335 2.70877 2.72958 2.56597 2.57094 2.92749 2.92915 2.89634 2.08479 2.89324 2.08905 2.08027 2.68139 2.67744 2.68864 2.66893 2.07320 2.66973 2.07165 2.68041 2.85756 2.67230 2.07073 2.67133 2.07038 2.66667 2.07070 2.08449 2.08910 2.08775 2.07027 2.67028 2.06974 2.06795 1.96875 2.16047 2.14966 2.05482 1.81229 2.01355 1.95498 1.91459 1.86691 1.89474 1.84936 1.94391 1.99170 1.87481 1.92723 1.87411 2.18565 2.21478 1.88254 2.18304 2.23244 1.86770 2.12008 2.08821 2.07422 2.00346 2.09897 2.18075 2.10384 2.10139 2.07793 2.10633 2.08523 2.09161 2.01988 2.14019 2.12311 2.09867 2.08998 2.09453 2.09693 2.09050 2.09576 2.10269 2.08009 2.10038 1.93610 1.92790 1.94905 1.89033 1.88977 1.86829 2.08635 2.09812 2.09872 2.13880 2.02478 2.11959 2.06935 2.11510 2.09874 -3.06709 0.09567 -0.02237 3.14039 -3.05239 0.08627 0.18539 -2.95914 -1.99078 1.14822 1.04409 -2.10009 -3.13691 0.00741 -0.01371 3.13396 0.27611 -1.75733 2.40039 -1.81940 2.43035 0.30489 2.28446 0.25102 -1.87444 2.93163 -0.23158 -1.19019 1.92979 0.86165 -2.30156 0.62420 -2.55707 -1.41435 1.68757 2.83445 -0.34681 2.90825 -0.23030 -1.29540 1.84924 0.74312 -2.39543 3.11143 -0.03759 0.00920 -3.13982 -3.11137 0.02391 -0.00840 3.12687 -3.13508 0.00241 0.00364 3.14114 -0.00477 3.13712 -3.13904 0.00286 0.00317 -3.13721 -3.13209 0.01072 -0.00873 3.14050 3.13692 0.00296 2.88271 -1.30416 0.77292 -0.26322 1.83310 -2.37301 -0.00061 3.14007 3.14068 -0.00182 0.00141 -3.13927 -3.14140 0.00111 0.00307 -3.13631 3.13693 -0.00244 0.00872 -3.13506 -3.13928 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.005254 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.506549e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 5 5 5 5 6 6 6 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 7 8 7 8 10 10 19 6 7 9 21 8 22 23 11 12 13 14 24 15 25 16 17 18 26 18 27 20 28 29 30 31 32 20 33 34 1.2504 1.2465 1.4199 1.4335 1.4444 1.3579 1.3605 1.5491 1.5501 1.5327 1.1032 1.531 1.1055 1.1008 1.4189 1.4169 1.4227 1.4123 1.0971 1.4128 1.0963 1.4184 1.5122 1.4141 1.0958 1.4136 1.0956 1.4111 1.0958 1.1031 1.1055 1.1048 1.0955 1.4131 1.0953 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 10 6 6 6 7 7 9 5 5 5 8 8 22 1 1 3 2 2 3 5 5 11 3 3 4 9 9 14 9 9 15 10 10 16 11 11 18 12 12 18 13 13 20 13 13 13 29 29 30 14 14 15 4 4 20 16 16 19 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 8 10 10 19 7 9 21 9 21 21 8 22 23 22 23 23 3 5 5 3 6 6 11 12 12 4 13 13 14 24 24 15 25 25 16 17 17 18 26 26 18 27 27 20 28 28 29 30 31 30 31 31 15 32 32 20 33 33 19 34 34 112.7981 123.7926 123.1645 117.7328 103.8302 115.3687 112.0193 109.6908 106.9689 108.5629 105.9561 111.3708 114.1254 107.4122 110.4278 107.3804 125.2303 126.8971 107.8601 125.0769 127.9175 107.0054 121.4779 119.6403 118.8434 114.7933 120.2603 124.9462 120.5411 120.4028 119.0547 120.6842 119.4749 119.8399 115.7329 122.6202 121.6465 120.2459 119.7462 120.0079 120.1451 119.7763 120.0785 120.4741 119.1799 120.3446 110.9293 110.4643 111.6701 108.308 108.2756 107.0451 119.5383 120.2139 120.2478 122.5448 116.0131 121.4413 118.5641 121.1874 120.2483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 10 7 7 10 10 7 7 8 8 19 19 10 10 7 7 7 9 9 9 21 21 21 6 6 9 9 21 21 6 6 7 7 21 21 5 5 22 22 23 23 5 5 12 12 5 5 11 11 3 3 4 4 9 9 24 24 9 9 25 25 10 10 17 17 10 10 10 16 16 16 11 11 26 26 12 12 27 27 13 13 28 28 4 4 33 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 10 10 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 1 5 1 5 2 6 2 6 4 13 4 13 3 13 20 33 8 22 23 8 22 23 8 22 23 1 3 1 3 1 3 11 12 11 12 11 12 2 3 2 3 2 3 14 24 14 24 15 25 15 25 16 17 16 17 18 26 18 26 18 27 18 27 20 28 20 28 29 30 31 29 30 31 15 32 15 32 14 32 14 32 19 34 19 34 16 34 16 -175.7233 5.4895 -1.2579 179.9549 -174.8639 4.9786 10.6306 -169.5269 -114.0726 65.7786 59.8303 -120.3186 -179.7341 0.4227 -0.7845 179.5558 15.8862 -100.6073 137.6086 -104.1646 139.3419 17.5578 130.9594 14.4659 -107.3182 167.923 -13.3158 -68.2464 110.5148 49.3155 -131.9233 35.6997 -146.5777 -81.0875 96.6351 162.3504 -19.9271 166.5771 -13.2595 -74.2876 105.8758 42.5123 -137.3243 178.2682 -2.1585 0.5279 -179.8988 -178.2635 1.374 -0.4809 179.1567 -179.6248 0.1457 0.2104 179.9809 -0.2758 179.7413 -179.8548 0.1623 0.1807 -179.7488 -179.4555 0.615 -0.5007 179.9357 179.7264 0.1628 165.2302 -74.658 44.3507 -15.0126 105.0991 -135.8922 -0.0325 179.9129 179.9503 -0.1042 0.0801 -179.8654 -179.9906 0.0639 0.1757 -179.7005 179.7343 -0.142 0.4995 -179.623 -179.8589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:17,18,14,15,20,16,11,12,19,6,13,9,5,8,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:34O1O1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s3s6;s5;s3s4;s9;s9;s10;s11;s12;s13;s13;s14s15;s4;s16s19;s5;s6;s6;s11;s12;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.654534 0.000000 2.366593 2.367792 0.000000 3.596807 3.652729 2.390291 0.000000 2.398583 3.556956 2.351213 4.560478 0.000000 3.555956 2.388818 2.342080 4.477834 1.522598 0.000000 1.224691 3.497020 1.390320 3.300483 1.510274 2.390646 0.000000 3.497041 1.224006 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-9.5619 0.7478 9.6661 13.3152 0.6589 -13.9740 -9.5619 0.7478 9.6661 69.5975 5.4060 3.1812 -1.4142 -60.0433 24.9912 -27.7315 -10.6113 5.0338 5.5274 -4918.9487 -1117.3121 -911.9941 45.3767 12.7627 -60.0739 24.3852 8.1598 26.2833 -1049.5940 -1036.1809 -357.0373 29.3007 -3.9182 -2.5002 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 0 252.18339999999984 AuxInfo=1/0/N:17,18,14,15,20,16,11,12,19,6,13,9,5,8,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:34O1O1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s3s6;s5;s3s4;s9;s9;s10;s11;s12;s13;s13;s14s15;s4;s16s19;s5;s6;s6;s11;s12;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703090 0.000000 2.372409 2.379620 0.000000 3.872110 3.175794 2.361156 0.000000 2.508735 3.667329 2.401875 4.613496 0.000000 3.652335 2.498714 2.383860 4.325989 1.549146 0.000000 1.250445 3.564342 1.419932 3.458147 1.550074 2.439389 0.000000 3.571299 1.246536 1.433508 3.049850 2.459258 1.531038 2.376677 0.000000 3.154317 4.536066 3.396466 5.744721 1.532703 2.604535 2.520502 3.461533 0.000000 2.950153 2.953247 1.444386 1.357889 3.800323 3.771405 2.526631 2.531116 4.695484 0.000000 4.028365 4.374411 3.715525 6.026177 2.575618 3.049688 3.296101 3.576149 1.418938 4.883187 0.000000 3.616959 5.923211 4.564775 6.839459 2.550413 3.840125 3.414033 4.801537 1.416851 5.784072 2.441430 0.000000 3.297311 3.976677 2.486279 2.466029 4.587952 4.802505 3.228275 3.621490 5.117736 1.422742 5.105646 6.091393 0.000000 5.058406 5.660864 5.027045 7.294818 3.872029 4.432291 4.538941 4.953015 2.458620 6.078064 1.412342 2.820273 6.068492 0.000000 4.737505 6.929321 5.684599 7.980658 3.856417 5.010576 4.626012 5.900397 2.458926 6.823792 2.822472 1.412767 6.919061 2.443173 0.000000 4.458001 4.941837 3.745737 2.821212 5.950153 6.091000 4.538114 4.802449 6.531249 2.405931 6.499745 7.467014 1.418424 7.408950 8.271125 0.000000 3.222044 4.550202 2.965889 3.845882 4.437858 4.927807 3.263690 4.033968 4.501180 2.574952 4.301808 5.337544 1.512168 5.003691 5.918456 2.559167 0.000000 5.362412 6.823361 5.881656 8.184931 4.377886 5.254483 5.092213 5.967703 2.845703 6.955396 2.450820 2.449501 6.913483 1.414126 1.413608 8.249251 5.774765 0.000000 4.855796 4.281366 3.615261 1.360463 5.918290 5.673376 4.656076 4.339561 6.975798 2.326812 7.184291 8.032343 2.806206 8.380025 9.118248 2.427956 4.318010 9.278330 0.000000 5.135858 5.079495 4.195542 2.432290 6.525281 6.468138 5.135828 5.104956 7.355407 2.752602 7.431376 8.348516 2.456307 8.474549 9.289866 1.411137 3.851970 9.351321 1.413078 0.000000 2.759839 4.493604 3.189095 5.151292 1.103215 2.213242 2.148949 3.296745 2.154725 4.505079 3.443822 2.620861 5.365481 4.603058 4.025318 6.666653 5.293613 4.839173 6.448763 7.144369 0.000000 4.165656 2.902357 2.997733 4.518046 2.206835 1.105500 3.047931 2.139904 3.456315 4.268684 4.080944 4.504484 5.474544 5.431660 5.757991 6.666980 5.802411 6.150165 5.864851 6.843728 2.379687 0.000000 4.532857 2.779377 3.236142 5.194657 2.237347 1.100821 3.335200 2.175404 2.706900 4.581554 2.769439 3.951669 5.486028 4.023730 4.914643 6.793176 5.438973 4.948363 6.507637 7.243187 2.913461 1.777915 0.000000 4.271215 3.507145 3.320273 5.490265 2.798170 2.748404 3.344561 2.937093 2.189200 4.409422 1.097086 3.442012 4.689553 2.168705 3.919438 6.041042 4.054369 3.437622 6.621459 6.899726 3.820781 3.830268 2.371716 0.000000 3.532751 6.370534 4.837060 6.967570 2.740562 4.143507 3.529552 5.175957 2.176650 6.030223 3.435339 1.096270 6.438354 3.916511 2.176923 7.766144 5.836422 3.441276 8.158020 8.549928 2.369347 4.587934 4.441976 4.350687 0.000000 5.891330 5.923911 5.588995 7.741761 4.748987 5.079159 5.322975 5.417112 3.448284 6.521637 2.175129 3.916047 6.399875 1.095784 3.437687 7.667281 5.286901 2.179551 8.755150 8.766829 5.569239 6.109444 4.546066 2.488832 5.012283 0.000000 5.395213 7.967935 6.614823 8.863233 4.725323 5.958123 5.453860 6.900995 3.447928 7.722457 3.918059 2.175685 7.784780 3.438075 1.095601 9.101040 6.761824 2.179692 9.980825 10.129707 4.705062 6.618539 5.900931 5.015038 2.502361 4.346187 0.000000 5.106447 5.855579 4.649278 3.916977 6.722967 6.967628 5.315480 5.719263 7.121925 3.408390 6.990334 7.972610 2.174442 7.737104 8.635302 1.095766 2.765899 8.531343 3.428310 2.180450 7.463988 7.621640 7.609103 6.578110 8.318791 7.915782 9.424184 0.000000 4.224440 5.399926 4.030054 4.622830 5.498312 5.967723 4.358843 5.025859 5.418668 3.468559 5.062195 6.177417 2.166820 5.549515 6.583224 2.672272 1.103071 6.300673 4.838536 4.073764 6.362723 6.867451 6.402140 4.803476 6.725914 5.673930 7.382691 2.432141 0.000000 2.552090 5.119759 3.147027 4.258622 4.167266 4.986759 2.954890 4.364822 4.155681 2.992919 4.219691 4.746564 2.162806 4.865184 5.328916 3.188616 1.105503 5.386351 4.814489 4.420662 4.874652 5.827347 5.574883 4.249262 5.129720 5.327020 6.065058 3.372971 1.790257 0.000000 3.423732 4.005316 2.774298 4.139813 3.968349 4.323107 3.122611 3.521583 3.850396 2.819749 3.396234 4.826551 2.177396 4.096219 5.343253 3.375107 1.104802 5.032979 4.823404 4.558504 4.949468 5.303397 4.653771 3.041225 5.484362 4.301812 6.280393 3.669223 1.789322 1.777286 0.000000 6.350731 7.802375 6.913686 9.187793 5.473400 6.319697 6.147881 7.002102 3.941243 7.927859 3.443914 3.443257 7.775518 2.181563 2.181459 9.065256 6.536913 1.095545 10.239131 10.229229 5.912874 7.217679 5.949595 4.340218 4.347104 2.513461 2.514580 9.254006 6.930266 6.154684 5.806282 0.000000 5.709206 4.822521 4.448564 2.087457 6.658202 6.289328 5.482949 4.999371 7.828092 3.300568 8.090930 8.890137 3.900716 9.334783 10.036146 3.434593 5.412035 10.241065 1.095263 2.193403 7.097643 6.314421 7.133354 7.501664 8.952299 9.720398 10.892024 4.355436 5.921792 5.885622 5.888788 11.225346 0.000000 6.138349 6.058310 5.288534 3.412714 7.614115 7.546442 6.209473 6.165853 8.435607 3.846404 8.489299 9.405677 3.454624 9.494635 10.322692 2.188185 4.744470 10.367773 2.179968 1.094315 8.211920 7.890712 8.314337 7.945818 9.593078 9.747268 11.144019 2.531414 4.784041 5.308109 5.503271 11.217680 2.535677 0.000000 0.7270546 0.2124031 0.1947263 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= 223 223 223 224 225 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 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= 11026 NPrTT= 57078 LenC2= 9880 LenP2D= 32362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.514016963385 -876.284148410668 0.229868552717 -876.807368795285 -0.523220384618 -876.907407639541 -0.100038844255 -876.916873879415 -0.009466239875 -876.920621037044 -0.003747157629 -876.920757638073 -0.000136601029 -876.920778593256 -0.000020955183 -876.920781296230 -0.000002702973 -876.920915008264 -0.000133712035 -876.920915017564 -0.000000009300 -876.920915355685 -0.000000338121 -876.920915489844 -0.000000134160 -876.920915525532 -0.000000035688 -876.920915527145 -0.000000001613 -876.920915527223 -0.000000000078 -876.920915527263 -0.000000000040 -876.920915527214 0.000000000049 -876.920915527 18 8.739652628863e+02 -5.019293195749e+03 1.780281352661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.57179548e-01 -9.75006735e-01 -3.94413892e-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 8 8 7 7 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 0.015737967 -0.025367874 0.029735373 0.034737694 -0.000432924 -0.032528668 0.023620236 -0.010394967 0.002789148 -0.010847273 0.006454478 -0.000138381 -0.016384688 0.018850989 -0.003914995 -0.004363903 0.006854453 0.006793915 -0.020151919 0.012866130 0.001224728 -0.028401298 0.014055340 -0.003062690 0.011840013 0.011331174 0.002624325 0.009166877 0.011938972 0.008645595 0.001725144 -0.007171483 -0.010461565 -0.003294981 0.000865595 0.010284157 -0.011536351 -0.016620192 -0.011413129 -0.001306629 -0.004556064 -0.008897469 -0.006447343 -0.002993285 0.007796807 0.011803266 -0.010808767 -0.002011331 -0.006234401 -0.003908338 -0.003349181 -0.010262822 -0.008560023 -0.003280626 0.006230509 0.018684796 0.010857929 0.008822409 -0.009538839 -0.002120150 -0.000866873 -0.003520773 0.007852779 0.000371041 0.006219752 -0.000315930 -0.001334320 -0.000488293 -0.003738575 0.005370023 0.004663540 -0.003501389 0.002475643 0.003019439 0.005049785 -0.000591327 -0.002160085 -0.006156731 -0.004242996 -0.001641484 0.004679981 -0.002317352 -0.005212830 -0.003210511 0.002488053 -0.004003041 -0.001244998 -0.007601875 0.000123071 0.002025570 -0.005446520 0.003437033 -0.003982047 -0.005109308 -0.004139257 -0.001508561 0.005665092 0.003870091 0.003462949 0.006688211 -0.001716334 0.001013884 0.034737694 0.010229774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.940031648614 -876.940083421865 -0.000051773251 -876.940177418077 -0.000093996212 -876.940175563684 0.000001854393 -876.940178359484 -0.000002795800 -876.940178358268 0.000000001216 -876.940178450585 -0.000000092317 -876.940178458329 -0.000000007743 -876.940178458582 -0.000000000253 -876.940178458659 -0.000000000077 -876.940178458724 -0.000000000065 -876.940178459 11 8.726735224477e+02 -4.977712821993e+03 1.760424459952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766452 -18.764719 -14.065098 -14.010104 -10.026952 -10.026484 -9.986575 -9.944314 -9.942043 -9.941437 -9.932587 -9.930818 -9.928635 -9.926253 -9.917574 -9.917139 -9.916243 -9.915659 -9.915168 -9.900909 -0.988800 -0.969959 -0.903704 -0.864303 -0.793894 -0.759350 -0.752493 -0.711148 -0.686518 -0.682916 -0.646097 -0.634154 -0.601021 -0.580030 -0.562386 -0.556813 -0.539452 -0.523057 -0.480942 -0.461098 -0.457640 -0.443051 -0.432781 -0.422049 -0.413550 -0.409841 -0.398187 -0.389077 -0.386585 -0.383852 -0.377727 -0.376019 -0.367083 -0.361560 -0.359710 -0.355006 -0.349476 -0.332032 -0.331382 -0.326662 -0.309548 -0.304120 -0.272475 -0.255340 -0.247865 -0.238257 -0.236066 -0.230086 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13253 0.85913 0.97711 0.85593 1.27317 1.04488 1.05789 0.41425 0.29297 0.28220 1.13254 0.85913 0.98075 0.84840 1.18048 1.15528 1.03613 0.34770 0.37102 0.26282 1.15925 0.83084 0.82569 0.74929 0.99768 1.04883 1.03474 0.15264 0.27300 0.21332 1.15976 0.83028 0.89094 0.74596 0.93794 1.15215 0.83614 -0.13052 0.26959 0.27285 1.17425 0.81398 0.71789 0.68954 0.87406 0.86195 0.91765 0.06547 0.07962 0.16938 1.17422 0.81415 0.72254 0.68355 0.87981 0.90841 0.90910 0.14285 0.17968 0.17386 1.17460 0.81392 0.79393 0.27996 0.85532 0.81354 0.79162 0.10422 0.09746 0.10945 1.17461 0.81402 0.79711 0.25710 0.86894 0.78174 0.80816 0.08951 0.14712 0.08637 1.17441 0.81393 0.75550 0.40154 0.84927 0.81634 0.91154 -0.03702 0.07496 -0.25837 1.17433 0.81404 0.76319 0.34840 0.81306 0.90689 0.84325 -0.06028 0.13467 0.20549 1.17437 0.81403 0.74993 0.56221 0.88143 0.82210 0.91443 0.17326 0.18622 0.11128 1.17440 0.81404 0.75362 0.55370 0.86647 0.81698 0.92801 0.10719 0.19542 0.19784 1.17442 0.81395 0.76213 0.37337 0.92337 0.89529 0.75488 -0.11810 -0.11447 0.17941 1.17442 0.81412 0.75530 0.53063 0.86239 0.80996 0.93160 0.04814 0.16943 0.14285 1.17442 0.81414 0.75624 0.52438 0.87674 0.80824 0.91765 0.14950 0.16421 0.03829 1.17442 0.81407 0.75864 0.52937 0.91400 0.93644 0.75288 0.01930 0.18057 0.23494 1.17416 0.81426 0.72054 0.75465 0.89714 0.90629 0.93970 0.16975 0.20298 0.22546 1.17442 0.81417 0.75570 0.53729 0.87842 0.81793 0.90559 0.14874 0.20799 0.00024 1.17442 0.81418 0.77009 0.49703 0.89272 0.92738 0.76642 0.13473 0.16462 0.21709 1.17441 0.81414 0.75800 0.51439 0.94233 0.91069 0.75756 0.11258 -0.05163 0.22495 0.51164 0.21806 0.50533 0.22191 0.50724 0.21567 0.51627 0.24617 0.51551 0.24690 0.51576 0.25453 0.51564 0.25489 0.51473 0.24054 0.51051 0.26708 0.50273 0.21659 0.50756 0.25598 0.51549 0.25240 0.51566 0.23726 0.51319 0.25433 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 O O N N 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 -0.190066 -0.174242 -0.285290 0.034915 -0.363797 -0.588164 0.165973 0.175315 0.497888 0.056985 -0.389255 -0.407661 0.355753 -0.238824 -0.223818 -0.314638 -0.804947 -0.240479 -0.358682 -0.157417 0.270303 0.272756 0.277086 0.237556 0.237597 0.229712 0.229477 0.244732 0.222411 0.280685 0.236458 0.232113 0.247084 0.232484 0.00000 -5.71427282e-01 -8.46908229e-01 -1.02898235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4524 -2.1526 -0.2615 2.6099 -96.5215 -111.7663 -122.0792 -8.9433 0.8536 11.3397 13.6009 -1.6440 -11.9569 -8.9433 0.8536 11.3397 64.9586 -5.0701 21.4096 -1.5557 -57.0899 20.0665 -33.2726 -4.3826 16.8035 5.3844 -5050.8686 -1269.5376 -743.7541 97.7206 -15.4635 -93.4238 58.5251 34.9719 52.4534 -1126.2801 -1075.6437 -367.4405 48.7190 16.6594 1.2236 0 -876.9401785 7.911E-9 1.317E-5 10.1119087,-1.2222774,-8.8896313,-6.6491201,0.6346506,8.4307895 C01 [X(C16H14N2O2)] -0.5714273 -0.8469082 -0.1028982 @ -0.000005754 0.000003525 -0.000016225 0.000000797 0.000016199 -0.000009253 0.000008612 0.000053641 -0.000046167 -0.000023540 -0.000006141 0.000003858 -0.000001055 -0.000008610 -0.000019154 0.000014756 0.000009789 0.000015391 -0.000019437 -0.000013559 0.000048755 -0.000000483 -0.000041170 0.000047710 0.000000624 0.000002759 0.000005549 0.000029483 0.000003039 0.000003999 -0.000004478 0.000002327 0.000000123 -0.000010402 -0.000010075 -0.000000070 -0.000014507 -0.000019153 -0.000008748 -0.000000736 -0.000001331 0.000002271 0.000007313 0.000001444 0.000001465 0.000003645 0.000009301 0.000007931 0.000013048 -0.000008486 -0.000009881 0.000003980 0.000007562 -0.000007269 0.000009537 -0.000010480 -0.000004453 -0.000007130 0.000004958 0.000002440 0.000004957 0.000001581 0.000001426 -0.000009234 -0.000005876 -0.000000916 -0.000003715 -0.000004039 -0.000002148 0.000002602 0.000005691 0.000003126 0.000001037 -0.000003754 -0.000002411 0.000002320 0.000004821 -0.000001266 0.000000158 -0.000003104 -0.000004941 -0.000000624 0.000000160 -0.000002881 -0.000000475 0.000008567 -0.000009364 0.000004138 -0.000003472 -0.000003697 -0.000000967 0.000003927 0.000003714 0.000001473 0.000002290 -0.000003752 -0.000003995 -0.000001499 0.000005340 -0.000001949 -0.000000832 -0.000000502 252.18339999999984 AuxInfo=1/0/N:17,18,14,15,20,16,11,12,19,6,13,9,5,8,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:34O1O1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s3s6;s5;s3s4;s9;s9;s10;s11;s12;s13;s13;s14s15;s4;s16s19;s5;s6;s6;s11;s12;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000146070 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:17,18,14,15,20,16,11,12,19,6,13,9,5,8,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:34O1O1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s3s6;s5;s3s4;s9;s9;s10;s11;s12;s13;s13;s14s15;s4;s16s19;s5;s6;s6;s11;s12;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8994.inp" -scrdir="/scratch/" chk=000146070-Freq.chk nprocshared=8 mem=21GB #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 000146070 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 16 16 14 14 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 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 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 2 2 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 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| 0.000077 0.000027 0.032380 0.010315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.645531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1467.6746321710 228 536 228 70 70 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 0 252.18339999999984 AuxInfo=1/0/N:17,18,14,15,20,16,11,12,19,6,13,9,5,8,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:34O1O1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s3s6;s5;s3s4;s9;s9;s10;s11;s12;s13;s13;s14s15;s4;s16s19;s5;s6;s6;s11;s12;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703091 0.000000 2.372409 2.379620 0.000000 3.872111 3.175793 2.361156 0.000000 2.508735 3.667329 2.401875 4.613497 0.000000 3.652335 2.498715 2.383860 4.325989 1.549146 0.000000 1.250446 3.564342 1.419933 3.458148 1.550073 2.439389 0.000000 3.571298 1.246537 1.433508 3.049850 2.459258 1.531039 2.376677 0.000000 3.154317 4.536067 3.396466 5.744721 1.532703 2.604534 2.520502 3.461533 0.000000 2.950153 2.953247 1.444386 1.357890 3.800323 3.771405 2.526631 2.531116 4.695484 0.000000 4.028365 4.374412 3.715525 6.026177 2.575618 3.049687 3.296101 3.576149 1.418938 4.883187 0.000000 3.616959 5.923212 4.564775 6.839461 2.550414 3.840125 3.414033 4.801537 1.416852 5.784072 2.441430 0.000000 3.297311 3.976677 2.486278 2.466029 4.587951 4.802504 3.228274 3.621489 5.117735 1.422742 5.105645 6.091393 0.000000 5.058405 5.660865 5.027045 7.294818 3.872029 4.432291 4.538941 4.953015 2.458620 6.078063 1.412342 2.820273 6.068492 0.000000 4.737505 6.929322 5.684600 7.980659 3.856418 5.010575 4.626013 5.900397 2.458927 6.823792 2.822472 1.412767 6.919061 2.443173 0.000000 4.458000 4.941837 3.745737 2.821213 5.950153 6.091000 4.538114 4.802448 6.531249 2.405931 6.499745 7.467014 1.418425 7.408949 8.271125 0.000000 3.222044 4.550203 2.965889 3.845883 4.437858 4.927807 3.263691 4.033968 4.501181 2.574953 4.301808 5.337545 1.512169 5.003691 5.918456 2.559167 0.000000 5.362411 6.823363 5.881656 8.184932 4.377887 5.254483 5.092214 5.967704 2.845703 6.955397 2.450821 2.449500 6.913484 1.414127 1.413608 8.249251 5.774765 0.000000 4.855796 4.281366 3.615260 1.360463 5.918290 5.673376 4.656076 4.339561 6.975797 2.326812 7.184291 8.032343 2.806206 8.380024 9.118248 2.427956 4.318010 9.278330 0.000000 5.135858 5.079495 4.195541 2.432290 6.525280 6.468137 5.135827 5.104956 7.355406 2.752602 7.431376 8.348516 2.456307 8.474548 9.289866 1.411137 3.851970 9.351321 1.413078 0.000000 2.759839 4.493605 3.189096 5.151293 1.103215 2.213242 2.148949 3.296746 2.154725 4.505080 3.443822 2.620861 5.365481 4.603058 4.025318 6.666653 5.293614 4.839173 6.448763 7.144369 0.000000 4.165656 2.902357 2.997734 4.518046 2.206835 1.105500 3.047931 2.139904 3.456314 4.268684 4.080944 4.504484 5.474543 5.431659 5.757991 6.666979 5.802411 6.150166 5.864851 6.843728 2.379688 0.000000 4.532857 2.779377 3.236142 5.194657 2.237347 1.100821 3.335200 2.175404 2.706900 4.581554 2.769439 3.951670 5.486027 4.023731 4.914644 6.793175 5.438973 4.948364 6.507636 7.243186 2.913461 1.777915 0.000000 4.271215 3.507146 3.320274 5.490265 2.798171 2.748405 3.344561 2.937094 2.189200 4.409423 1.097085 3.442013 4.689553 2.168704 3.919438 6.041042 4.054370 3.437622 6.621459 6.899726 3.820782 3.830269 2.371717 0.000000 3.532751 6.370535 4.837060 6.967571 2.740562 4.143507 3.529552 5.175957 2.176650 6.030223 3.435339 1.096270 6.438354 3.916511 2.176923 7.766144 5.836422 3.441276 8.158020 8.549928 2.369347 4.587934 4.441976 4.350687 0.000000 5.891330 5.923912 5.588995 7.741761 4.748988 5.079159 5.322975 5.417111 3.448284 6.521636 2.175128 3.916046 6.399874 1.095784 3.437687 7.667280 5.286901 2.179551 8.755150 8.766829 5.569239 6.109443 4.546066 2.488831 5.012282 0.000000 5.395214 7.967936 6.614823 8.863234 4.725324 5.958123 5.453860 6.900996 3.447929 7.722457 3.918060 2.175685 7.784780 3.438076 1.095602 9.101040 6.761825 2.179692 9.980825 10.129707 4.705062 6.618540 5.900932 5.015039 2.502361 4.346188 0.000000 5.106447 5.855579 4.649278 3.916977 6.722966 6.967628 5.315481 5.719262 7.121925 3.408389 6.990334 7.972611 2.174443 7.737104 8.635302 1.095765 2.765899 8.531344 3.428310 2.180449 7.463989 7.621640 7.609102 6.578110 8.318791 7.915782 9.424185 0.000000 4.224441 5.399927 4.030054 4.622832 5.498313 5.967724 4.358844 5.025860 5.418669 3.468560 5.062195 6.177417 2.166821 5.549514 6.583225 2.672272 1.103071 6.300673 4.838536 4.073764 6.362724 6.867451 6.402140 4.803476 6.725915 5.673929 7.382692 2.432142 0.000000 2.552090 5.119759 3.147027 4.258623 4.167266 4.986759 2.954890 4.364822 4.155681 2.992919 4.219691 4.746564 2.162806 4.865183 5.328916 3.188616 1.105503 5.386351 4.814489 4.420662 4.874652 5.827347 5.574883 4.249262 5.129720 5.327020 6.065059 3.372972 1.790257 0.000000 3.423731 4.005316 2.774298 4.139813 3.968349 4.323106 3.122611 3.521583 3.850396 2.819749 3.396234 4.826551 2.177396 4.096219 5.343254 3.375107 1.104802 5.032979 4.823404 4.558504 4.949468 5.303396 4.653771 3.041225 5.484362 4.301812 6.280394 3.669223 1.789323 1.777286 0.000000 6.350731 7.802376 6.913686 9.187794 5.473401 6.319697 6.147881 7.002102 3.941243 7.927859 3.443915 3.443256 7.775518 2.181563 2.181459 9.065256 6.536913 1.095544 10.239131 10.229229 5.912873 7.217679 5.949596 4.340218 4.347104 2.513462 2.514580 9.254006 6.930266 6.154684 5.806283 0.000000 5.709207 4.822521 4.448564 2.087456 6.658202 6.289329 5.482949 4.999371 7.828092 3.300568 8.090930 8.890138 3.900716 9.334783 10.036147 3.434593 5.412035 10.241066 1.095263 2.193403 7.097644 6.314421 7.133354 7.501665 8.952300 9.720398 10.892024 4.355436 5.921793 5.885622 5.888788 11.225346 0.000000 6.138349 6.058310 5.288533 3.412714 7.614115 7.546442 6.209472 6.165853 8.435606 3.846403 8.489298 9.405677 3.454624 9.494634 10.322692 2.188185 4.744469 10.367773 2.179968 1.094315 8.211920 7.890712 8.314336 7.945818 9.593077 9.747268 11.144019 2.531413 4.784041 5.308109 5.503271 11.217680 2.535677 0.000000 C16H14N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:17,18,14,15,20,16,11,12,19,6,13,9,5,8,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:34O1O1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s3s6;s5;s3s4;s9;s9;s10;s11;s12;s13;s13;s14s15;s4;s16s19;s5;s6;s6;s11;s12;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7270545 0.2124031 0.1947263 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= 11026 NPrTT= 57078 LenC2= 9880 LenP2D= 32362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.547658676956 -876.235046069091 0.312612607865 -876.817941187420 -0.582895118329 -876.928202385197 -0.110261197777 -876.936147770158 -0.007945384960 -876.939941083356 -0.003793313199 -876.940040551653 -0.000099468297 -876.940063016466 -0.000022464813 -876.940066909548 -0.000003893082 -876.940196487566 -0.000129578018 -876.940196385763 0.000000101803 -876.940196776038 -0.000000390276 -876.940197127097 -0.000000351059 -876.940197198957 -0.000000071860 -876.940197201918 -0.000000002961 -876.940197202040 -0.000000000122 -876.940197202094 -0.000000000054 -876.940197202087 0.000000000007 -876.940197202 18 8.726733666756e+02 -4.977712457885e+03 1.760424261836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 2818572288 MDV= 2477619480 LenX= 2477619480 LenY= 2477567055 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= 26106 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= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789214. 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= 26106 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= 1.11D-14 1.00D-09 XBig12= 3.78D+02 6.12D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.17D+02 2.03D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 5.17D-01 6.01D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.12D-04 1.56D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.03D-08 1.84D-05. 12 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.39D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.34D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.624 17.587 162.243 -4.124 4.584 144.318 389.814 52.937 323.601 -21.519 -4.167 315.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2204.500S 2017-07-21T07:17:48.000+02:00 -18.76646 -18.76472 -14.06510 -14.01011 -10.02695 -10.02649 -9.98658 -9.94431 -9.94204 -9.94143 -9.93259 -9.93082 -9.92863 -9.92625 -9.91758 -9.91714 -9.91625 -9.91567 -9.91517 -9.90091 -0.98880 -0.96996 -0.90371 -0.86431 -0.79390 -0.75935 -0.75249 -0.71115 -0.68652 -0.68292 -0.64610 -0.63415 -0.60102 -0.58003 -0.56239 -0.55681 -0.53945 -0.52306 -0.48095 -0.46110 -0.45764 -0.44305 -0.43278 -0.42205 -0.41355 -0.40984 -0.39819 -0.38908 -0.38658 -0.38385 -0.37773 -0.37602 -0.36708 -0.36156 -0.35971 -0.35501 -0.34948 -0.33203 -0.33139 -0.32666 -0.30955 -0.30412 -0.27247 -0.25534 -0.24787 -0.23825 -0.23606 -0.23009 -0.21708 -0.21441 -0.07599 -0.07283 -0.06084 -0.05007 -0.04742 -0.02096 0.06567 0.07082 0.07684 0.08477 0.08966 0.09635 0.10214 0.11223 0.12483 0.12586 0.12979 0.13099 0.13385 0.13678 0.14461 0.15103 0.15709 0.15894 0.16433 0.16506 0.17624 0.19950 0.20083 0.20712 0.21120 0.21664 0.22146 0.22925 0.23458 0.24578 0.25025 0.25847 0.26672 0.27750 0.27829 0.28274 0.28939 0.29126 0.30812 0.31547 0.32558 0.32966 0.33622 0.33704 0.34358 0.34640 0.35314 0.35782 0.35827 0.36291 0.37147 0.37347 0.37866 0.38381 0.39344 0.39648 0.40475 0.40890 0.41220 0.42490 0.42783 0.43488 0.43984 0.45385 0.45645 0.46895 0.47051 0.48037 0.49574 0.50728 0.52295 0.52911 0.54051 0.54223 0.55672 0.56265 0.56987 0.58964 0.60400 0.61358 0.62362 0.64112 0.64520 0.65999 0.66341 0.69057 0.69311 0.70362 0.71185 0.73203 0.75091 0.76003 0.78579 0.81389 0.83064 0.84424 0.87428 0.87915 0.89317 0.90093 0.91534 0.92255 0.92567 0.93607 0.96685 0.96948 0.98557 1.00036 1.02026 1.02658 1.04535 1.05532 1.08471 1.10304 1.11174 1.13031 1.14781 1.16379 1.17709 1.17899 1.22965 1.26643 1.29291 1.31073 1.35357 1.37695 1.43000 1.44379 1.50412 1.56419 1.66868 1.73905 22.27875 22.34402 22.42362 22.46824 22.48224 22.54349 22.54917 22.56619 22.59993 22.62824 22.64460 22.64810 22.66936 22.68106 22.72858 22.77154 31.48697 31.57416 41.53197 41.55545 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 O O N N 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 -0.190059 -0.174139 -0.285250 0.034940 -0.363707 -0.588195 0.165988 0.175095 0.497709 0.056907 -0.389131 -0.407676 0.355886 -0.238836 -0.223789 -0.314670 -0.804978 -0.240487 -0.358728 -0.157376 0.270297 0.272766 0.277095 0.237552 0.237603 0.229724 0.229462 0.244742 0.222412 0.280686 0.236476 0.232115 0.247091 0.232473 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 O O N N C C C C C C C C C C C C C C C C -0.190059 -0.174139 -0.285250 0.034940 -0.093410 -0.038334 0.165988 0.175095 0.497709 0.056907 -0.151579 -0.170072 0.355886 -0.009113 0.005673 -0.069928 -0.065404 -0.008372 -0.111636 0.075097 0.00000 -5.74763851e-01 -8.36677688e-01 -1.55031935e-01 2.40624419e+02 1.75874508e+01 1.62243415e+02 -4.12366068e+00 4.58443831e+00 1.44318478e+02 -3.6301 -0.0002 0.0004 0.0008 2.5751 9.3732 19.8600 32.9559 38.5009 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 19.8290 32.9379 38.5001 65.6514 78.9663 101.7902 137.0019 151.1613 177.6991 208.9132 230.7943 252.3297 290.2721 321.4399 326.1193 403.2866 437.4202 445.7382 459.0958 492.3201 516.8575 520.2312 545.1118 578.3070 600.9818 614.2022 615.2997 662.6914 670.5517 703.2938 726.0014 761.9740 773.5590 796.9211 802.1990 813.7265 851.2611 915.4353 928.1274 930.7567 954.5862 976.9882 982.3464 987.5785 989.8954 997.4131 1007.4429 1026.7856 1039.4994 1050.4017 1054.5438 1089.4363 1105.5655 1139.6647 1152.2435 1167.0843 1174.7284 1194.0159 1199.3195 1208.3633 1235.8586 1271.2647 1276.7508 1284.9935 1311.9804 1339.1073 1340.8436 1384.5133 1398.8033 1415.5925 1438.4190 1440.3043 1449.6879 1463.9331 1478.9669 1483.5325 1558.6828 1588.1520 1594.2412 1610.9432 1639.8984 1705.2409 2985.2646 3021.5897 3050.7836 3070.0344 3091.0695 3100.3126 3119.1854 3126.4908 3134.6581 3137.5502 3142.4051 3148.8860 3166.0739 3170.5130 4.6834 4.1478 4.4794 7.3619 5.7109 5.7792 3.4297 1.5026 2.5206 4.4082 3.5117 5.8503 4.4011 4.3273 3.9035 2.8149 3.7758 6.1619 3.9832 3.8577 5.6957 3.1969 4.5103 4.5866 4.4619 6.4801 6.3531 6.6431 5.6533 1.9718 2.9678 2.7944 4.6259 2.2028 1.8065 3.5852 1.2497 2.1351 2.6015 1.3547 2.3848 1.3962 1.4329 1.6546 5.7988 1.3267 3.9225 2.5033 2.2354 1.6656 2.3955 1.6210 2.1091 1.3447 5.3489 2.0823 1.0558 1.1154 1.8937 1.9258 1.7276 1.7921 1.7341 1.4838 8.1266 1.3908 4.7079 7.1053 1.2218 2.0697 2.6016 1.7255 1.2624 1.0742 1.1253 2.2493 5.1894 6.5793 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