Gaussian 09 GINC-KIMIK2024 CBGUSER 000245938 EM64L-G09RevD.01 31-Jan-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 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:36OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22555.inp" -scrdir="/scratch/" chk=000245938.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 000245938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 5 5 5 5 6 6 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 3 36 4 7 29 8 7 9 21 22 8 10 23 24 8 11 12 13 14 15 25 16 26 17 27 18 28 19 30 19 31 20 32 20 33 34 35 1.3973 1.0289 1.2005 1.4001 1.023 1.4188 1.5037 1.5072 1.1229 1.1157 1.5092 1.5064 1.1111 1.1192 1.3826 1.4023 1.4034 1.4032 1.4038 1.3973 1.094 1.3968 1.0943 1.3982 1.0884 1.3962 1.0906 1.3987 1.09 1.3985 1.089 1.3977 1.0891 1.3995 1.0893 1.0884 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 7 2 7 7 7 9 9 21 8 8 8 10 10 23 3 3 5 4 4 6 5 5 11 6 6 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 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 18 18 18 19 19 19 20 20 20 36 7 29 29 8 9 21 22 21 22 22 10 23 24 23 24 24 5 8 8 6 7 7 11 12 12 13 14 14 15 25 25 16 26 26 17 27 27 18 28 28 19 30 30 19 31 31 20 32 32 20 33 33 16 34 34 18 35 35 109.448 118.047 109.385 121.42 121.1017 110.9448 109.6853 110.8953 110.1058 110.8429 104.1623 113.2955 109.3814 109.7585 111.7192 108.0595 104.2168 116.8123 119.3502 123.6468 111.073 126.5292 122.3744 120.1822 120.2493 119.5677 120.0715 120.3711 119.5532 119.9985 119.8886 120.1125 120.2533 120.0216 119.7231 120.0761 120.3024 119.6135 120.1345 119.6155 120.2492 120.3092 119.6999 119.9909 120.0578 119.9502 119.9918 120.2399 119.7767 119.983 120.2203 119.836 119.9433 119.8131 120.0956 120.0913 119.7749 120.1466 120.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 1 1 29 29 2 2 9 9 21 21 22 22 7 7 21 21 22 22 10 10 23 23 24 24 8 8 23 23 24 24 3 3 5 5 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 9 9 25 25 9 9 26 26 10 10 27 27 10 10 28 28 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 18 18 18 18 3 3 7 7 7 7 8 8 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 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 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 7 29 5 8 5 8 6 7 3 8 3 8 3 8 11 12 11 12 11 12 4 7 4 7 4 7 13 14 13 14 13 14 4 6 4 6 15 25 15 25 16 26 16 26 17 27 17 27 18 28 18 28 19 30 19 30 19 31 19 31 20 32 20 32 20 33 20 33 16 34 16 34 15 34 15 34 18 35 18 35 17 35 17 35 61.2269 -83.2255 11.7684 -173.0661 151.7784 -33.056 -177.0999 1.1579 -96.6515 88.411 141.4876 -33.4498 26.9852 -147.9523 -96.4972 83.831 25.1176 -154.5542 139.8361 -39.8358 -120.8412 60.8163 113.8081 -64.5344 0.0425 -178.3 -132.8596 47.8889 -8.7739 171.9746 105.3017 -73.9498 -169.4483 8.6268 5.3677 -176.5572 -179.5055 0.7135 0.1687 -179.6124 179.4459 -0.0362 -0.228 -179.7101 -179.4184 -0.4544 -0.1608 178.8032 179.5087 -0.1728 0.2534 -179.4282 -0.0126 179.9508 179.7679 -0.2687 0.1308 -179.7043 179.6145 -0.2206 -0.1289 179.6558 -179.1001 0.6846 -0.0568 -179.8274 179.6227 -0.1479 -0.0856 179.831 179.9511 -0.1323 0.0265 -179.8902 179.8615 -0.0551 0.3261 179.9511 -179.4582 0.1668 -0.2333 -179.8585 179.5371 -0.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10591 LenP2D= 34407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.79D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00451 0.00710 0.00840 0.01188 0.01417 0.01476 0.01496 0.01516 0.01644 0.01836 0.02036 0.02058 0.02072 0.02090 0.02094 0.02103 0.02106 0.02107 0.02111 0.02114 0.02115 0.02117 0.02120 0.02124 0.02127 0.02263 0.02824 0.03517 0.04913 0.06326 0.06383 0.07449 0.10006 0.10415 0.13358 0.13569 0.15774 0.15833 0.15959 0.15996 0.15999 0.16000 0.16000 0.16002 0.16005 0.16010 0.16026 0.17205 0.20567 0.21990 0.22001 0.22004 0.22033 0.22292 0.22635 0.23432 0.23996 0.24733 0.24935 0.24973 0.25456 0.28306 0.31043 0.31299 0.31637 0.31933 0.32120 0.32233 0.32525 0.33862 0.34416 0.34503 0.34739 0.34823 0.34896 0.34918 0.34954 0.34998 0.35034 0.35152 0.36996 0.40392 0.41547 0.41644 0.41772 0.41867 0.42972 0.43734 0.44445 0.45279 0.45446 0.45544 0.45690 0.45886 0.45943 0.46135 0.47276 0.50115 0.53760 0.67742 0.75787 RFO step: Lambda=-1.70465114D-07. 1 2 3 0.00164904 0.00000121 0.00000000 0.00000081 0.00000036 0.00000036 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 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 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 2.72120 1.90149 2.48168 2.58181 1.93893 2.66671 2.87755 2.89280 2.07964 2.09193 2.88216 2.89451 2.09615 2.09271 2.68158 2.68478 2.68485 2.68251 2.68305 2.66692 2.07108 2.67618 2.07593 2.67485 2.07565 2.66708 2.07206 2.67619 2.07092 2.66902 2.07072 2.66976 2.07080 2.67597 2.07099 2.07022 2.07033 1.84317 2.14578 1.96219 2.17423 2.08476 1.96448 1.87800 1.87529 1.91249 1.91417 1.91865 2.01087 1.92926 1.83540 1.90400 1.91265 1.86542 2.02073 2.06904 2.19286 1.96131 2.20772 2.11315 2.09526 2.11124 2.07668 2.10746 2.10546 2.07021 2.09914 2.07421 2.10937 2.10505 2.08831 2.08841 2.10925 2.08514 2.08855 2.10557 2.07921 2.09840 2.10302 2.08865 2.09148 2.09463 2.09096 2.09757 2.09466 2.09186 2.09666 2.10023 2.09071 2.09225 2.08776 2.09758 2.09779 2.08645 2.09847 2.09826 1.09083 -2.09666 -0.12677 2.98097 3.06636 -0.10909 3.00448 -0.18527 -1.17860 1.99959 2.99577 -0.10923 0.93049 -2.17450 -1.15734 1.98741 0.93159 -2.20685 3.03918 -0.09926 -2.02848 1.15832 2.08654 -1.00985 0.07923 -3.01716 -2.28045 0.87188 -0.09909 3.05324 1.93769 -1.19316 2.99147 -0.20212 -0.18763 2.90195 3.13713 -0.03705 -0.00756 3.10145 -3.13834 0.06050 0.00638 -3.07797 -3.12907 -0.01166 0.00200 3.11941 3.12779 -0.01044 -0.00329 -3.14152 -0.00155 3.13070 -3.10990 0.02236 0.00394 -3.13020 3.08828 -0.04585 -0.00141 3.13716 -3.11877 0.01980 0.00401 -3.13548 -3.14098 0.00271 0.01192 3.14104 -3.12031 0.00880 -0.01307 3.14101 3.12104 -0.00807 0.00205 3.14123 -3.13652 0.00267 -0.00335 3.14065 3.13614 -0.00304 0.00005 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00006 0.00006 -0.00002 0.00000 0.00002 -0.00005 0.00001 0.00000 -0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00005 -0.00008 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00014 -0.00005 -0.00008 0.00009 -0.00005 -0.00005 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00002 0.00005 -0.00002 0.00001 -0.00004 -0.00002 -0.00012 0.00003 0.00003 -0.00001 0.00007 -0.00003 -0.00001 0.00005 0.00000 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0.00005 0.00008 0.00008 0.00029 0.00001 0.00022 -0.00019 -0.00020 -0.00005 -0.00006 0.00015 0.00010 0.00001 -0.00004 -0.00010 -0.00007 -0.00013 -0.00010 -0.00002 -0.00006 -0.00023 -0.00027 0.00003 0.00006 0.00005 0.00007 0.00004 0.00002 0.00009 0.00007 0.00009 0.00006 0.00006 0.00004 -0.00003 0.00000 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00006 -0.00003 -0.00004 -0.00001 0.00013 -0.00002 0.00000 -0.00003 -0.00001 -0.00016 0.00013 0.00017 -0.00007 -0.00001 0.00011 -0.00012 0.00004 -0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00011 0.00002 0.00005 -0.00016 -0.00035 -0.00011 0.00011 0.00002 0.00005 0.00019 -0.00026 -0.00011 0.00003 0.00001 -0.00001 0.00014 -0.00005 0.00024 -0.00004 -0.00021 0.00027 -0.00008 -0.00021 -0.00007 0.00008 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00007 0.00005 -0.00001 -0.00011 0.00012 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0.00010 -0.00005 0.00001 -0.00002 0.00004 0.00000 0.00005 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00005 0.00005 -0.00004 -0.00011 -0.00038 0.00017 -0.00002 -0.00006 0.00002 0.00011 -0.00024 -0.00023 0.00009 -0.00003 0.00001 0.00013 0.00006 0.00035 -0.00009 -0.00027 0.00024 -0.00018 -0.00007 0.00001 0.00000 -0.00001 0.00006 -0.00010 0.00005 -0.00001 -0.00012 0.00013 0.00001 -0.00004 0.00002 -0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00188 -0.00028 -0.00206 -0.00221 0.00036 0.00022 0.00003 -0.00028 0.00016 0.00032 0.00004 0.00019 0.00036 0.00052 -0.00135 -0.00133 -0.00124 -0.00122 -0.00146 -0.00144 -0.00016 0.00013 -0.00007 0.00022 -0.00016 0.00013 0.00154 0.00108 0.00149 0.00104 0.00164 0.00119 -0.00051 -0.00083 -0.00066 -0.00098 -0.00016 0.00003 -0.00018 0.00001 0.00011 0.00029 0.00013 0.00031 -0.00038 -0.00052 0.00007 -0.00008 0.00038 0.00024 -0.00007 -0.00021 0.00009 0.00010 -0.00010 -0.00009 0.00001 0.00008 -0.00018 -0.00010 -0.00005 -0.00005 0.00010 0.00009 0.00004 0.00002 0.00019 0.00017 0.00005 -0.00002 0.00004 -0.00003 -0.00010 -0.00003 -0.00017 -0.00010 0.00003 0.00004 0.00003 0.00004 -0.00002 -0.00004 0.00000 -0.00001 2.72141 1.90149 2.48173 2.58176 1.93892 2.66651 2.87767 2.89285 2.07960 2.09194 2.88225 2.89446 2.09616 2.09269 2.68163 2.68477 2.68490 2.68249 2.68306 2.66694 2.07109 2.67616 2.07594 2.67489 2.07567 2.66707 2.07206 2.67619 2.07092 2.66902 2.07073 2.66974 2.07080 2.67601 2.07099 2.07023 2.07034 1.84312 2.14583 1.96215 2.17412 2.08438 1.96465 1.87799 1.87523 1.91251 1.91429 1.91841 2.01064 1.92934 1.83537 1.90402 1.91277 1.86548 2.02109 2.06895 2.19259 1.96155 2.20753 2.11308 2.09528 2.11124 2.07667 2.10752 2.10536 2.07026 2.09913 2.07409 2.10950 2.10506 2.08828 2.08843 2.10923 2.08517 2.08853 2.10553 2.07921 2.09844 2.10303 2.08865 2.09147 2.09462 2.09097 2.09757 2.09465 2.09187 2.09666 2.10023 2.09073 2.09222 2.08776 2.09756 2.09779 2.08647 2.09847 2.09824 1.09271 -2.09694 -0.12882 2.97876 3.06672 -0.10887 3.00451 -0.18555 -1.17844 1.99990 2.99581 -0.10904 0.93086 -2.17399 -1.15869 1.98608 0.93035 -2.20807 3.03773 -0.10069 -2.02864 1.15845 2.08646 -1.00963 0.07906 -3.01703 -2.27890 0.87297 -0.09760 3.05428 1.93934 -1.19197 2.99097 -0.20296 -0.18829 2.90097 3.13697 -0.03702 -0.00774 3.10146 -3.13822 0.06080 0.00651 -3.07766 -3.12945 -0.01219 0.00207 3.11933 3.12817 -0.01020 -0.00336 3.14145 -0.00146 3.13080 -3.11000 0.02226 0.00394 -3.13012 3.08811 -0.04596 -0.00146 3.13711 -3.11867 0.01990 0.00405 -3.13546 -3.14079 0.00288 0.01198 3.14102 -3.12027 0.00877 -0.01316 3.14098 3.12087 -0.00817 0.00207 3.14127 -3.13649 0.00271 -0.00337 3.14062 3.13615 -0.00305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000023 0.006843 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.749019e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 5 5 5 5 6 6 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 3 36 4 7 29 8 7 9 21 22 8 10 23 24 8 11 12 13 14 15 25 16 26 17 27 18 28 19 30 19 31 20 32 20 33 34 35 1.44 1.0062 1.3132 1.3662 1.026 1.4112 1.5227 1.5308 1.1005 1.107 1.5252 1.5317 1.1092 1.1074 1.419 1.4207 1.4208 1.4195 1.4198 1.4113 1.096 1.4162 1.0985 1.4155 1.0984 1.4114 1.0965 1.4162 1.0959 1.4124 1.0958 1.4128 1.0958 1.4161 1.0959 1.0955 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 1 1 7 2 7 7 7 9 9 21 8 8 8 10 10 23 3 3 5 4 4 6 5 5 11 6 6 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 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 18 18 18 19 19 19 20 20 20 36 7 29 29 8 9 21 22 21 22 22 10 23 24 23 24 24 5 8 8 6 7 7 11 12 12 13 14 14 15 25 25 16 26 26 17 27 27 18 28 28 19 30 30 19 31 31 20 32 32 20 33 33 16 34 34 18 35 35 105.6057 122.9439 112.425 124.5742 119.448 112.5564 107.6017 107.4465 109.5776 109.6741 109.9306 115.2145 110.5383 105.1607 109.0913 109.5867 106.8806 115.7795 118.547 125.6415 112.3748 126.4928 121.0748 120.0498 120.9649 118.985 120.7487 120.6342 118.6144 120.2718 118.8435 120.8579 120.6107 119.6514 119.657 120.851 119.4695 119.6651 120.6401 119.1301 120.2294 120.4941 119.6709 119.8328 120.0135 119.8034 120.1817 120.0153 119.8549 120.1296 120.3341 119.7888 119.877 119.6196 120.1822 120.1943 119.5446 120.2336 120.2217 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 36 1 1 29 29 2 2 9 9 21 21 22 22 7 7 21 21 22 22 10 10 23 23 24 24 8 8 23 23 24 24 3 3 5 5 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 9 9 25 25 9 9 26 26 10 10 27 27 10 10 28 28 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 18 18 18 3 3 7 7 7 7 8 8 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 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 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 7 29 5 8 5 8 6 7 3 8 3 8 3 8 11 12 11 12 11 12 4 7 4 7 4 7 13 14 13 14 13 14 4 6 4 6 15 25 15 25 16 26 16 26 17 27 17 27 18 28 18 28 19 30 19 30 19 31 19 31 20 32 20 32 20 33 20 33 16 34 16 34 15 34 15 34 18 35 18 35 17 35 17 62.5002 -120.1296 -7.2631 170.797 175.6895 -6.2503 172.1443 -10.6154 -67.5289 114.5679 171.6448 -6.2584 53.3132 -124.5899 -66.3108 113.87 53.3762 -126.443 174.1323 -5.6869 -116.2235 66.3667 119.5497 -57.8601 4.5393 -172.8705 -130.6599 49.9553 -5.6774 174.9377 111.0217 -68.3631 171.3988 -11.5809 -10.7506 166.2697 179.7442 -2.1227 -0.433 177.7001 -179.8134 3.4666 0.3655 -176.3546 -179.2824 -0.6682 0.1146 178.7288 179.2091 -0.5982 -0.1886 180.0041 -0.0889 179.3761 -178.1839 1.281 0.2257 -179.3472 176.9456 -2.6273 -0.0807 179.7462 -178.6923 1.1346 0.2297 -179.6499 -179.9652 0.1552 0.6832 179.9682 -178.7809 0.5041 -0.7486 179.9666 178.8226 -0.4622 0.1174 179.9794 -179.7091 0.153 -0.1917 179.9462 179.6878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:36OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.166897 0.000000 1.397286 4.240068 0.000000 4.898282 1.200474 3.743376 0.000000 2.750202 2.793838 2.473986 3.064391 0.000000 4.266772 3.549065 2.883591 2.414667 3.939625 0.000000 2.398416 2.863226 1.400096 2.502022 1.503684 2.534540 0.000000 3.660984 2.283405 2.401993 1.418841 2.544912 1.509194 1.382623 0.000000 3.371570 3.344477 3.331778 3.701407 1.507240 4.643204 2.480562 3.332319 0.000000 4.305493 4.580102 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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|35 H 1S|2S|36 H 1S|2S 1.13248 0.85922 0.96223 0.92708 1.14476 1.10573 1.14349 0.35524 0.31898 0.42601 1.13249 0.85908 0.97393 0.90518 1.06680 1.02498 1.28381 0.20026 0.36664 0.43251 1.15936 0.83084 0.84997 0.75671 0.92133 1.15741 0.94050 0.09191 0.41570 0.13795 1.16009 0.82976 0.93694 0.76042 1.04562 0.78740 0.97872 0.05581 0.21783 0.19865 1.17413 0.81417 0.71022 0.78472 0.84890 0.90811 0.96608 0.09462 0.15519 0.30554 1.17418 0.81413 0.71681 0.71463 0.87451 0.88400 0.95099 0.12840 0.10621 0.28420 1.17448 0.81377 0.77111 0.35984 0.95173 0.75691 0.82574 -0.08361 0.17505 -0.05626 1.17429 0.81390 0.75060 0.38949 0.89726 0.85800 0.85271 -0.02243 0.24897 0.08136 1.17439 0.81393 0.75890 0.35525 0.77865 0.88527 0.92755 0.19696 -0.15135 -0.23717 1.17438 0.81394 0.75625 0.38008 0.82178 0.90831 0.86774 0.07125 -0.17194 -0.08730 1.17437 0.81400 0.75428 0.55761 0.76912 0.93104 0.92734 0.20560 0.14624 0.12043 1.17434 0.81400 0.75008 0.53406 0.80477 0.91659 0.91301 0.22909 0.07365 0.13119 1.17434 0.81402 0.74916 0.54255 0.82580 0.93415 0.87695 0.19625 0.17079 0.19862 1.17435 0.81399 0.75151 0.54740 0.82901 0.92017 0.88375 0.21744 0.01710 0.22597 1.17440 0.81409 0.75669 0.51798 0.76484 0.90613 0.94712 0.21207 -0.00723 0.14630 1.17438 0.81411 0.75519 0.51770 0.77458 0.91659 0.93218 0.21405 0.12542 0.03750 1.17439 0.81411 0.75567 0.51392 0.81962 0.92043 0.88036 0.21211 -0.03506 0.17183 1.17439 0.81409 0.75586 0.52241 0.81117 0.93698 0.87221 0.15058 0.09303 0.09941 1.17438 0.81415 0.75538 0.52481 0.77865 0.92435 0.91890 0.23039 0.13233 -0.01452 1.17438 0.81414 0.75470 0.52615 0.81781 0.93855 0.86617 0.16798 0.12486 0.06873 0.49299 0.21975 0.50232 0.22333 0.50987 0.26269 0.49847 0.24694 0.51072 0.19531 0.52721 0.31428 0.52003 0.22300 0.51668 0.22173 0.49017 0.17639 0.51822 0.24623 0.51898 0.24938 0.51933 0.24770 0.51883 0.24793 0.51884 0.24507 0.51917 0.24557 0.46875 0.20269 0.2767 -3.9951 2.6464 4.8001 -113.4128 -115.6767 -120.5809 4.5738 5.8491 5.5362 3.1440 0.8801 -4.0241 4.5738 5.8491 5.5362 17.2309 -50.2762 -30.2488 1.0086 -13.9940 18.5913 5.5945 -43.2041 10.6748 -2.6722 -4216.7886 -1828.7965 -1469.2149 -0.4829 -314.5652 -9.5855 93.8187 -317.8481 55.2610 -868.8261 -817.0443 -596.3396 4.0760 -109.7792 33.8891 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 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:36OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.285607 0.000000 1.439997 4.246280 0.000000 4.986086 1.313248 3.727567 0.000000 2.821003 2.883444 2.448446 3.155104 0.000000 4.281978 3.667156 2.872260 2.440515 3.993585 0.000000 2.465760 2.908418 1.366234 2.527229 1.522734 2.563984 0.000000 3.739330 2.353338 2.394412 1.411164 2.617372 1.525173 1.419033 0.000000 3.108697 3.612028 3.081373 4.116404 1.530801 4.983685 2.539760 3.648160 0.000000 4.388646 4.646073 3.067618 3.548493 4.735288 1.531710 3.242847 2.581220 5.360109 0.000000 4.153197 3.426426 3.831364 4.070354 2.557327 5.193911 3.176230 3.885021 1.420722 5.388882 0.000000 3.159785 4.999037 3.725067 5.485760 2.569035 6.106611 3.598260 4.881164 1.420760 6.370777 2.448116 0.000000 4.564788 5.968234 3.508130 4.858512 5.627994 2.566028 4.126355 3.746709 6.235684 1.419523 6.421801 7.040414 0.000000 4.992110 4.639572 3.733287 3.756791 5.063284 2.564817 3.748011 3.108996 5.350060 1.419809 5.013736 6.412720 2.441587 0.000000 4.998575 4.717508 4.904615 5.399187 3.856654 6.425949 4.477806 5.214068 2.455936 6.400052 1.411273 2.820739 7.347470 5.829784 0.000000 4.218055 5.962327 4.829108 6.536934 3.871719 7.188759 4.792905 5.998414 2.464381 7.250695 2.830446 1.416172 7.898677 7.072502 2.444898 0.000000 5.295959 7.030254 4.438013 5.999448 6.633513 3.871013 5.194131 4.930904 6.990086 2.465636 7.036842 7.683248 1.415471 2.825523 7.751103 8.346548 0.000000 5.666525 5.938091 4.614920 5.141883 6.157661 3.864712 4.894611 4.460102 6.209410 2.459735 5.776545 7.109967 2.819108 1.411358 6.327629 7.567348 2.444206 0.000000 5.028386 5.850179 5.329489 6.503097 4.376882 7.326475 5.151286 6.138007 2.846111 7.261669 2.454718 2.449768 8.034500 6.813022 1.416177 1.412384 8.373768 7.207640 0.000000 5.806093 7.020759 4.921521 6.120147 6.867636 4.381789 5.520953 5.223186 6.980386 2.850131 6.752975 7.716754 2.449521 2.452732 7.288114 8.192418 1.412774 1.416064 7.989027 0.000000 3.890921 2.115608 3.341946 2.705343 1.100501 4.177006 2.131506 2.687120 2.164127 5.129442 2.807730 3.313595 6.180279 5.397984 4.154554 4.517792 7.260984 6.603327 4.857532 7.447956 0.000000 2.596020 3.793057 2.659529 3.976241 1.107003 4.521838 2.134233 3.319418 2.170218 5.324342 3.462230 2.642727 6.022325 5.853407 4.624429 4.055714 7.066104 6.919304 4.866676 7.468491 1.807518 0.000000 4.163678 4.368010 2.916819 3.182552 4.252057 1.109235 2.866759 2.177984 5.403878 2.165168 5.862332 6.383950 2.628286 3.463555 7.123810 7.564458 4.041402 4.624011 7.887822 4.859501 4.516003 4.517086 0.000000 5.352947 3.675652 3.938444 2.365635 4.705374 1.107415 3.418507 2.106171 5.729343 2.170201 5.793938 6.953000 3.224932 2.922180 7.038089 8.023700 4.452372 4.232259 8.060985 4.860431 4.655892 5.294310 1.780495 0.000000 4.629930 2.595330 3.967210 3.273332 2.740732 4.672252 3.070981 3.368243 2.172998 4.945160 1.095969 3.436427 6.135893 4.478828 2.186204 3.925956 6.812887 5.364064 3.452013 6.480884 2.686673 3.804587 5.470465 5.103002 0.000000 2.956003 5.505895 3.810290 5.903425 2.775856 6.354957 3.829079 5.197926 2.183945 6.725363 3.443942 1.098534 7.264815 6.977052 3.918197 2.179879 7.980060 7.716772 3.442008 8.191236 3.573607 2.386000 6.445619 7.246543 4.342567 0.000000 4.577420 6.337492 3.640387 5.182957 5.808729 2.766574 4.332076 4.016947 6.599295 2.180737 6.987440 7.333668 1.098387 3.438020 7.998380 8.307905 2.179217 3.917320 8.606817 3.442159 6.369790 6.022534 2.365397 3.428765 6.751343 7.399756 0.000000 5.291993 3.871639 3.999754 3.148243 4.775237 2.757706 3.649993 2.876105 5.006997 2.175736 4.470050 6.202919 3.433973 1.096487 5.307706 6.834231 3.922008 2.180016 6.444604 3.447001 4.927186 5.698538 3.820815 2.906271 3.759632 6.867132 4.342191 0.000000 2.062422 4.807133 1.026035 4.059539 3.423460 2.564808 2.123751 2.659501 4.008962 2.385630 4.577948 4.642741 2.546961 3.219819 5.577215 5.636899 3.458706 3.977428 6.043966 4.081187 4.232538 3.657622 2.546377 3.669396 4.608671 4.749010 2.695194 3.747493 0.000000 5.930049 5.044347 5.688366 5.750309 4.729607 6.869585 5.208090 5.727462 3.446352 6.744421 2.173437 3.916556 7.753545 5.966264 1.095883 3.437683 8.058364 6.353897 2.179594 7.420882 4.894415 5.590977 7.679828 7.370881 2.516002 5.013759 8.505813 5.340827 6.260050 0.000000 4.725711 7.001853 5.567606 7.559263 4.746813 8.097883 5.680080 6.955085 3.453939 8.127904 3.926148 2.179186 8.659316 8.003081 3.440552 1.095778 9.050618 8.423407 2.179842 8.939168 5.432069 4.736413 8.390270 8.979669 5.021500 2.504747 9.013063 7.837635 6.349815 4.346480 0.000000 5.791983 8.031853 5.119649 6.981386 7.443291 4.744071 6.022354 5.853283 7.810786 3.454716 7.955054 8.383592 2.179145 3.921324 8.633099 9.033864 1.095820 3.439837 9.146149 2.179669 8.132412 7.763656 4.718584 5.334157 7.806458 8.590483 2.504675 5.017803 4.106560 8.980926 9.652736 0.000000 6.387729 6.275182 5.393546 5.638944 6.680523 4.738448 5.562019 5.141946 6.536497 3.449608 5.882196 7.432663 3.915018 2.174815 6.238457 7.719612 3.437701 1.095921 7.166997 2.179999 7.069687 7.528619 5.592914 5.009027 5.440881 8.154405 5.013198 2.507861 4.873093 6.082223 8.585899 4.346693 0.000000 5.969211 6.831859 6.325109 7.506436 5.472382 8.311974 6.211630 7.166841 3.941618 8.141399 3.446425 3.443940 8.874315 7.587650 2.183043 2.179756 9.089765 7.836618 1.095512 8.599482 5.931854 5.942466 8.901836 9.036592 4.357635 4.347916 9.494839 7.222867 6.980678 2.512133 2.514261 9.833353 7.680747 0.000000 6.603066 8.015742 5.851894 7.164377 7.810172 5.477350 6.517667 6.287133 7.793165 3.945700 7.502283 8.435824 3.443925 3.445350 7.880495 8.776678 2.180577 2.183414 8.509171 1.095572 8.426227 8.405425 5.934475 5.934071 7.284119 8.934911 4.348336 4.352227 5.020146 7.941073 9.463539 2.514479 2.513442 9.011921 0.000000 1.006227 5.243541 1.966131 5.154306 2.691800 4.796915 2.692238 4.042494 2.470989 4.818234 3.472378 2.317779 5.137683 5.157924 4.144034 3.247734 5.741240 5.757449 4.054654 6.029936 3.788209 2.627626 4.870994 5.832036 4.127138 2.307059 5.319747 5.332725 2.679615 5.109038 3.780736 6.302938 6.331513 4.974992 6.763529 0.000000 0.4909706 0.2159844 0.1958226 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= 228 228 228 229 229 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11628 NPrTT= 59808 LenC2= 10380 LenP2D= 33581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.27D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.637806201522 -877.713673151415 -0.075866949893 -877.351337463563 0.362335687852 -877.791490975290 -0.440153511728 -877.859991502007 -0.068500526717 -877.920568790553 -0.060577288546 -877.941629879429 -0.021061088876 -877.942946732144 -0.001316852715 -877.943324345580 -0.000377613436 -877.943430588103 -0.000106242523 -877.943433054015 -0.000002465912 -877.943472439494 -0.000039385479 -877.943472333502 0.000000105992 -877.943472494690 -0.000000161188 -877.943472684701 -0.000000190011 -877.943472907652 -0.000000222952 -877.943472911662 -0.000000004010 -877.943472911759 -0.000000000097 -877.943472911788 -0.000000000029 -877.943472911758 0.000000000030 -877.943472912 20 8.747122703329e+02 -5.045016770018e+03 1.792674536604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08869594e-01 -1.57180205e+00 1.04118840e+00 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 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 1 1 -0.027372054 -0.021671332 0.024688488 -0.122982604 0.022140395 -0.050034773 0.005709129 -0.003630017 -0.026211467 0.119583225 -0.011340889 0.029381182 -0.018881272 0.027658619 0.004681435 0.006523168 0.012332327 -0.002749120 0.001767995 0.010051666 0.016619381 0.016175206 -0.003211852 -0.005295378 -0.000317501 0.008363517 0.002762973 0.000220947 0.008564485 0.004254021 0.001308097 0.005632239 -0.010784604 0.001607460 -0.002857671 0.002557490 0.001742925 0.001243548 0.003329715 -0.004178146 0.000533182 -0.006338596 -0.000718702 -0.001807846 -0.009779056 -0.001978210 -0.009388043 0.008021687 0.007427454 -0.002889767 0.009335129 -0.003218574 -0.007684201 -0.006434395 -0.003358320 -0.009349859 -0.003656830 0.003525663 -0.009824284 0.002558632 0.007650289 -0.012023593 0.004766785 0.007386959 -0.005887846 -0.001488973 0.001661065 -0.003611807 0.002263744 -0.010563481 -0.000255402 0.001437470 -0.000861698 0.000530073 0.001644174 -0.007603571 -0.001541296 0.001990521 0.001212079 0.005461943 0.002758540 -0.002418688 0.000897838 -0.002519529 0.010586039 0.004592911 -0.004366618 -0.000640664 -0.000609938 -0.003878749 -0.001184989 -0.003645217 0.002815859 0.002736505 -0.001032610 0.003810688 -0.001202723 -0.003519079 -0.002579282 -0.001737695 -0.004402720 -0.001421596 0.001631656 -0.004852858 0.001312875 0.010763031 0.017035384 0.006548174 0.122982604 0.019355225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -877.978097860179 -877.978179342792 -0.000081482613 -877.978176816464 0.000002526327 -877.978179357423 -0.000002540958 -877.978180260630 -0.000000903207 -877.978287428085 -0.000107167456 -877.978285497522 0.000001930563 -877.978287761361 -0.000002263838 -877.978287905762 -0.000000144401 -877.978288239170 -0.000000333408 -877.978288246069 -0.000000006899 -877.978288247000 -0.000000000931 -877.978288247048 -0.000000000048 -877.978288247085 -0.000000000037 -877.978288247 14 8.736330258679e+02 -4.966321307438e+03 1.754012182875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.835894 -18.752039 -14.103667 -14.056241 -9.991913 -9.935437 -9.933237 -9.927828 -9.922496 -9.921958 -9.921951 -9.918960 -9.918539 -9.918390 -9.917183 -9.916647 -9.915979 -9.913334 -9.913287 -9.912384 -1.025462 -0.974991 -0.847362 -0.793198 -0.789057 -0.746050 -0.727839 -0.697377 -0.687655 -0.684201 -0.663092 -0.623756 -0.606036 -0.561811 -0.556830 -0.549784 -0.542624 -0.536662 -0.512368 -0.473312 -0.469668 -0.440132 -0.434149 -0.422018 -0.418926 -0.414980 -0.407345 -0.395854 -0.386466 -0.384815 -0.382434 -0.381026 -0.376392 -0.359404 -0.352532 -0.342221 -0.332391 -0.325689 -0.323901 -0.313617 -0.309481 -0.309338 -0.307008 -0.286311 -0.276810 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0.845179 0.859680 0.892630 0.894814 0.902056 0.911954 0.917819 0.932624 0.942834 0.957614 0.972309 0.987589 1.011446 1.022023 1.040835 1.055674 1.059804 1.081028 1.101621 1.106816 1.135450 1.145691 1.161394 1.178694 1.185896 1.206881 1.247307 1.268051 1.294081 1.314812 1.346732 1.376834 1.442068 1.455611 1.494341 1.502916 1.644837 1.661783 22.286694 22.338037 22.447552 22.533857 22.539101 22.544901 22.547519 22.625518 22.628180 22.655649 22.665868 22.671389 22.675411 22.702262 22.761942 22.768733 31.443391 31.482062 41.441126 41.517541 29.118089 29.118141 22.045936 22.047461 15.955633 15.955761 15.953950 15.955549 15.954731 15.955906 15.954633 15.956025 15.955893 15.955879 15.954686 15.955740 15.956245 15.955697 15.954393 15.954560 2.445361 2.516768 2.123928 1.478626 1.510834 1.889447 1.506400 1.723458 1.605610 1.611831 1.713096 1.827749 1.691675 1.437549 1.433409 1.575063 1.528617 1.489664 1.781342 1.081875 1.048022 1.297643 1.541431 1.413703 1.363374 1.570449 1.565350 1.562502 1.275003 1.381746 1.197909 1.424138 1.282162 1.359245 1.366938 1.487597 1.095813 1.446853 1.391406 1.444793 1.578186 1.395964 1.523059 1.968134 2.081236 1.163742 1.136649 1.195399 1.279675 1.929252 2.461927 2.163872 1.469811 1.418540 1.391715 1.445112 2.804575 2.038442 1.601597 1.631329 1.617635 1.255365 1.455697 1.317184 1.277063 1.426737 1.153980 1.179848 1.201941 1.225474 1.197675 1.369635 1.329059 1.425380 1.359230 1.728420 1.343555 1.357731 1.481139 1.414622 1.408483 1.682331 1.365532 1.261880 1.359738 1.117235 1.364107 1.312175 1.299040 1.399742 1.270434 1.355549 1.493731 1.661983 1.643708 1.814638 1.735434 1.700036 1.752479 1.667252 1.805801 1.954593 1.838115 1.843799 1.832746 1.559367 1.775157 1.771332 1.600575 1.597311 1.682001 1.899140 1.827715 1.889232 1.797006 1.870240 1.766509 2.327687 2.185643 2.000930 2.374267 2.039216 2.045214 1.959636 2.306992 2.045905 2.574965 2.054600 2.244727 2.087239 2.242032 2.188933 2.265656 2.167035 2.229379 2.285787 2.215203 2.857034 2.209952 2.480595 2.532877 2.147668 2.155020 1.927820 2.173957 2.508172 2.699390 2.295751 2.458266 2.562765 2.404686 2.359681 2.273130 2.424504 2.574369 2.611026 2.936616 2.852198 2.923721 2.900511 2.802633 2.957292 2.675201 2.875544 2.879134 3.022438 2.742501 3.031074 2.945162 3.029765 2.865363 2.894100 2.707063 2.795276 2.822760 2.669894 2.617624 2.572862 2.864854 2.784702 2.869588 2.768004 3.069911 2.791841 2.781635 2.946560 3.551545 3.767683 3.135017 3.020051 4.751815 4.953444 57.410316 57.407284 57.411532 57.410834 57.407214 57.407781 57.406332 57.403400 57.399907 57.393654 57.396249 57.395297 57.390439 57.383890 57.381329 57.383055 80.068419 80.065435 105.848141 105.846971 8.736330258680D+02 PT4816.600S 2018-01-31T16:37:04.000+01:00 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 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 H H -0.375230 -0.245694 -0.261684 0.028764 -0.761672 -0.648069 0.311241 -0.044168 0.497625 0.465492 -0.400024 -0.340790 -0.482643 -0.380700 -0.232379 -0.261690 -0.227377 -0.230138 -0.238816 -0.253468 0.287258 0.274351 0.227435 0.254584 0.293967 0.158509 0.256975 0.261595 0.333442 0.235545 0.231639 0.232972 0.233244 0.236087 0.235257 0.328561 0.00000 -9.93544 -9.93324 -9.92783 -9.92250 -9.92196 -9.92195 -9.91896 -9.91854 -9.91839 -9.91718 -9.91665 -9.91598 -9.91333 -9.91329 -9.91238 -1.02546 -0.97499 -0.84736 -0.79320 -0.78906 -0.74605 -0.72784 -0.69738 -0.68766 -0.68420 -0.66309 -0.62376 -0.60604 -0.56181 -0.55683 -0.54978 -0.54262 -0.53666 -0.51237 -0.47331 -0.46967 -0.44013 -0.43415 -0.42202 -0.41893 -0.41498 -0.40734 -0.39585 -0.38647 -0.38482 -0.38243 -0.38103 -0.37639 -0.35940 -0.35253 -0.34222 -0.33239 -0.32569 -0.32390 -0.31362 -0.30948 -0.30934 -0.30701 -0.28631 -0.27681 -0.24167 -0.23854 -0.23517 -0.22887 -0.19643 -0.14401 -0.10982 -0.05723 -0.05337 -0.05234 -0.04953 -0.01734 0.00320 0.05472 0.07406 0.08129 0.08541 0.08707 0.09309 0.10603 0.11082 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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-0.703651 -0.649728 0.356008 -0.048092 0.448000 0.445290 -0.370550 -0.504731 -0.462802 -0.369412 -0.219456 -0.219492 -0.223972 -0.223097 -0.239637 -0.244954 0.302454 0.249910 0.225715 0.262734 0.274456 0.268220 0.249807 0.253896 0.366636 0.231190 0.232440 0.230005 0.229175 0.233644 0.231996 0.384895 0.00000 -8.48463411e-02 -1.67944626e+00 1.49392058e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2157 -4.2687 3.7972 5.7173 -107.8545 -118.5728 -121.7131 2.2444 0.7824 13.3538 8.1923 -2.5260 -5.6662 2.2444 0.7824 13.3538 -27.7309 -42.6653 -9.3488 -1.5618 -40.9243 36.5643 15.1494 -37.5185 17.1605 -4.4998 -5347.9662 -1735.4430 -1310.3961 -68.3533 -313.7356 -114.5045 160.2321 -246.4904 134.3254 -990.1955 -1002.8074 -533.3665 16.6746 -74.5278 -16.0782 0 -877.9782882 5.832E-9 2.061E-5 6.0907492,-1.8780365,-4.2127127,1.6686425,0.5817138,9.9282349 C01 [X(C16H16N2O2)] -0.0848463 -1.6794463 1.4939206 @ -0.000030593 0.000021415 0.000055586 -0.000000206 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-0.000003110 0.000015263 0.000012363 -0.000017558 -0.000006202 -0.000006436 0.000014641 -0.000008362 0.000012024 0.000004867 0.000002081 0.000000543 -0.000000522 -0.000005126 -0.000010036 0.000003728 -0.000009784 0.000002437 0.000014933 -0.000004186 -0.000005817 0.000003287 0.000017417 -0.000002082 0.000012163 252.18339999999984 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:36OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000245938 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:36OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23325.inp" -scrdir="/scratch/" chk=000245938-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 000245938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000059 0.070003 0.024382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.182057e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.6977655919 232 544 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:36OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.285607 0.000000 1.439997 4.246280 0.000000 4.986085 1.313248 3.727567 0.000000 2.821003 2.883444 2.448447 3.155104 0.000000 4.281978 3.667157 2.872261 2.440515 3.993585 0.000000 2.465760 2.908418 1.366234 2.527229 1.522734 2.563984 0.000000 3.739330 2.353339 2.394412 1.411165 2.617372 1.525172 1.419034 0.000000 3.108697 3.612028 3.081372 4.116404 1.530801 4.983685 2.539760 3.648160 0.000000 4.388646 4.646073 3.067618 3.548493 4.735288 1.531710 3.242847 2.581220 5.360109 0.000000 4.153197 3.426425 3.831363 4.070353 2.557327 5.193911 3.176230 3.885021 1.420723 5.388882 0.000000 3.159785 4.999037 3.725067 5.485760 2.569035 6.106611 3.598260 4.881164 1.420760 6.370777 2.448117 0.000000 4.564788 5.968234 3.508130 4.858511 5.627994 2.566027 4.126355 3.746709 6.235684 1.419523 6.421801 7.040415 0.000000 4.992111 4.639573 3.733287 3.756791 5.063284 2.564817 3.748011 3.108996 5.350061 1.419809 5.013736 6.412720 2.441587 0.000000 4.998576 4.717507 4.904614 5.399186 3.856654 6.425949 4.477806 5.214068 2.455936 6.400052 1.411273 2.820740 7.347470 5.829784 0.000000 4.218055 5.962327 4.829108 6.536934 3.871719 7.188760 4.792905 5.998415 2.464381 7.250695 2.830446 1.416172 7.898677 7.072503 2.444898 0.000000 5.295960 7.030255 4.438014 5.999448 6.633514 3.871013 5.194131 4.930904 6.990086 2.465637 7.036843 7.683249 1.415472 2.825523 7.751103 8.346549 0.000000 5.666525 5.938091 4.614920 5.141883 6.157661 3.864712 4.894612 4.460101 6.209410 2.459735 5.776545 7.109967 2.819109 1.411357 6.327629 7.567349 2.444206 0.000000 5.028386 5.850178 5.329488 6.503097 4.376882 7.326476 5.151287 6.138007 2.846110 7.261669 2.454718 2.449768 8.034500 6.813023 1.416177 1.412383 8.373769 7.207640 0.000000 5.806094 7.020760 4.921522 6.120147 6.867637 4.381790 5.520954 5.223187 6.980387 2.850132 6.752975 7.716755 2.449522 2.452732 7.288114 8.192419 1.412774 1.416064 7.989027 0.000000 3.890920 2.115608 3.341946 2.705343 1.100501 4.177006 2.131506 2.687120 2.164128 5.129442 2.807730 3.313595 6.180279 5.397985 4.154554 4.517793 7.260984 6.603328 4.857533 7.447957 0.000000 2.596020 3.793057 2.659529 3.976241 1.107003 4.521838 2.134232 3.319418 2.170218 5.324342 3.462230 2.642727 6.022325 5.853407 4.624429 4.055715 7.066104 6.919304 4.866676 7.468492 1.807517 0.000000 4.163678 4.368010 2.916819 3.182551 4.252057 1.109234 2.866759 2.177983 5.403878 2.165168 5.862332 6.383950 2.628286 3.463555 7.123809 7.564458 4.041402 4.624011 7.887822 4.859501 4.516003 4.517086 0.000000 5.352946 3.675653 3.938444 2.365635 4.705374 1.107415 3.418507 2.106171 5.729344 2.170201 5.793938 6.953000 3.224932 2.922181 7.038089 8.023700 4.452372 4.232260 8.060986 4.860432 4.655892 5.294310 1.780495 0.000000 4.629930 2.595329 3.967210 3.273332 2.740732 4.672253 3.070982 3.368243 2.172999 4.945160 1.095969 3.436427 6.135893 4.478829 2.186204 3.925956 6.812887 5.364064 3.452013 6.480884 2.686674 3.804587 5.470464 5.103003 0.000000 2.956003 5.505894 3.810290 5.903425 2.775855 6.354957 3.829078 5.197926 2.183944 6.725362 3.443942 1.098533 7.264814 6.977052 3.918197 2.179879 7.980060 7.716771 3.442008 8.191237 3.573607 2.386000 6.445618 7.246543 4.342566 0.000000 4.577420 6.337492 3.640387 5.182956 5.808730 2.766574 4.332076 4.016946 6.599294 2.180737 6.987440 7.333668 1.098387 3.438020 7.998379 8.307906 2.179217 3.917321 8.606817 3.442160 6.369790 6.022534 2.365397 3.428765 6.751343 7.399756 0.000000 5.291994 3.871640 3.999755 3.148243 4.775237 2.757707 3.649994 2.876105 5.006998 2.175737 4.470050 6.202920 3.433973 1.096487 5.307706 6.834232 3.922008 2.180016 6.444604 3.447002 4.927187 5.698539 3.820815 2.906272 3.759632 6.867132 4.342192 0.000000 2.062422 4.807133 1.026035 4.059538 3.423460 2.564808 2.123750 2.659500 4.008961 2.385630 4.577947 4.642741 2.546961 3.219819 5.577215 5.636900 3.458707 3.977428 6.043966 4.081188 4.232537 3.657622 2.546376 3.669395 4.608671 4.749010 2.695194 3.747494 0.000000 5.930049 5.044347 5.688365 5.750309 4.729606 6.869586 5.208090 5.727462 3.446352 6.744421 2.173437 3.916556 7.753546 5.966265 1.095883 3.437683 8.058364 6.353897 2.179594 7.420883 4.894415 5.590977 7.679828 7.370881 2.516002 5.013758 8.505813 5.340828 6.260050 0.000000 4.725711 7.001853 5.567605 7.559263 4.746812 8.097883 5.680080 6.955085 3.453939 8.127904 3.926149 2.179185 8.659316 8.003082 3.440552 1.095778 9.050618 8.423407 2.179842 8.939168 5.432070 4.736413 8.390269 8.979669 5.021500 2.504747 9.013063 7.837635 6.349815 4.346480 0.000000 5.791984 8.031853 5.119649 6.981385 7.443292 4.744071 6.022354 5.853282 7.810786 3.454716 7.955054 8.383592 2.179144 3.921323 8.633098 9.033864 1.095819 3.439836 9.146149 2.179668 8.132412 7.763656 4.718584 5.334157 7.806458 8.590483 2.504675 5.017803 4.106561 8.980926 9.652736 0.000000 6.387729 6.275182 5.393545 5.638943 6.680522 4.738448 5.562019 5.141945 6.536497 3.449608 5.882195 7.432663 3.915018 2.174815 6.238456 7.719612 3.437701 1.095920 7.166997 2.179999 7.069687 7.528619 5.592913 5.009027 5.440880 8.154405 5.013198 2.507860 4.873093 6.082223 8.585898 4.346692 0.000000 5.969211 6.831859 6.325109 7.506436 5.472381 8.311975 6.211630 7.166841 3.941618 8.141399 3.446426 3.443940 8.874316 7.587651 2.183043 2.179756 9.089766 7.836618 1.095512 8.599483 5.931854 5.942467 8.901835 9.036592 4.357635 4.347916 9.494839 7.222867 6.980678 2.512133 2.514261 9.833353 7.680746 0.000000 6.603067 8.015742 5.851893 7.164377 7.810172 5.477350 6.517667 6.287132 7.793165 3.945700 7.502283 8.435824 3.443925 3.445349 7.880495 8.776679 2.180577 2.183414 8.509171 1.095571 8.426227 8.405425 5.934475 5.934071 7.284119 8.934911 4.348336 4.352227 5.020146 7.941073 9.463539 2.514478 2.513442 9.011922 0.000000 1.006227 5.243541 1.966131 5.154306 2.691800 4.796915 2.692238 4.042494 2.470988 4.818234 3.472378 2.317780 5.137683 5.157924 4.144033 3.247735 5.741241 5.757449 4.054654 6.029936 3.788209 2.627626 4.870994 5.832036 4.127138 2.307059 5.319746 5.332726 2.679615 5.109037 3.780735 6.302938 6.331512 4.974992 6.763529 0.000000 C16H16N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:36OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4909706 0.2159844 0.1958226 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= 11628 NPrTT= 59808 LenC2= 10380 LenP2D= 33581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.27D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.659457819082 -877.585849659621 0.073608159460 -877.299108389087 0.286741270535 -877.570417310954 -0.271308921867 -877.909430437783 -0.339013126829 -877.936131277271 -0.026700839488 -877.973761142011 -0.037629864740 -877.977533971372 -0.003772829361 -877.977979805273 -0.000445833902 -877.978215801675 -0.000235996402 -877.978222912403 -0.000007110728 -877.978236032063 -0.000013119659 -877.978230922874 0.000005109188 -877.978229277960 0.000001644914 -877.978231183218 -0.000001905258 -877.978231381387 -0.000000198169 -877.978231525360 -0.000000143973 -877.978231537055 -0.000000011695 -877.978231537653 -0.000000000598 -877.978231537817 -0.000000000165 -877.978231537816 0.000000000001 -877.978231538 21 8.736333233520e+02 -4.966321711392e+03 1.754012390911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605155. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 6.88D+02 1.84D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.61D+02 2.43D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.29D-01 6.61D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.36D-04 1.39D-03. 83 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 7.90D-08 2.17D-05. 7 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 7.43D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.92D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.548 6.625 192.885 8.538 -8.036 187.029 314.036 0.950 459.529 39.556 -116.126 493.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3129S 2018-01-31T16:50:24.000+01:00 -18.83589 -18.75204 -14.10366 -14.05625 -9.99191 -9.93543 -9.93325 -9.92782 -9.92250 -9.92196 -9.92195 -9.91896 -9.91853 -9.91839 -9.91717 -9.91664 -9.91597 -9.91333 -9.91328 -9.91237 -1.02546 -0.97499 -0.84736 -0.79320 -0.78904 -0.74605 -0.72784 -0.69738 -0.68765 -0.68420 -0.66309 -0.62376 -0.60604 -0.56181 -0.55683 -0.54978 -0.54262 -0.53666 -0.51237 -0.47331 -0.46966 -0.44013 -0.43415 -0.42202 -0.41892 -0.41498 -0.40734 -0.39585 -0.38647 -0.38481 -0.38243 -0.38103 -0.37640 -0.35941 -0.35253 -0.34222 -0.33239 -0.32569 -0.32390 -0.31362 -0.30948 -0.30934 -0.30701 -0.28631 -0.27681 -0.24167 -0.23854 -0.23517 -0.22887 -0.19643 -0.14401 -0.10982 -0.05723 -0.05337 -0.05235 -0.04953 -0.01734 0.00320 0.05473 0.07406 0.08129 0.08542 0.08707 0.09310 0.10602 0.11083 0.11729 0.12176 0.12471 0.12805 0.13122 0.14284 0.14870 0.15130 0.16108 0.16365 0.16838 0.16986 0.17697 0.18692 0.18903 0.20632 0.21625 0.22168 0.22383 0.22760 0.23350 0.25515 0.26016 0.26552 0.27152 0.27950 0.28536 0.29201 0.29885 0.30720 0.31495 0.31895 0.32806 0.33360 0.33835 0.34183 0.35271 0.35613 0.35639 0.36198 0.36324 0.37427 0.37582 0.37991 0.38964 0.39191 0.39676 0.39855 0.40401 0.41220 0.41723 0.42877 0.43166 0.43954 0.45177 0.45575 0.46451 0.46689 0.47409 0.48823 0.49261 0.51465 0.51882 0.52594 0.53797 0.54640 0.55969 0.57260 0.57878 0.59009 0.59720 0.60560 0.61265 0.61636 0.62353 0.63431 0.64229 0.66314 0.68332 0.69539 0.70288 0.71700 0.73097 0.73884 0.74874 0.76294 0.78130 0.79782 0.84518 0.85968 0.89263 0.89482 0.90205 0.91195 0.91783 0.93263 0.94284 0.95764 0.97232 0.98760 1.01143 1.02205 1.04085 1.05569 1.05979 1.08103 1.10163 1.10682 1.13545 1.14569 1.16140 1.17870 1.18590 1.20687 1.24732 1.26806 1.29409 1.31483 1.34674 1.37684 1.44209 1.45560 1.49434 1.50292 1.64484 1.66179 22.28670 22.33804 22.44755 22.53386 22.53910 22.54490 22.54753 22.62552 22.62818 22.65565 22.66587 22.67139 22.67542 22.70226 22.76195 22.76874 31.44340 31.48206 41.44113 41.51754 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 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 H H -0.369093 -0.315247 -0.316878 0.004372 -0.703565 -0.649828 0.356115 -0.048205 0.447875 0.445497 -0.370469 -0.504727 -0.462829 -0.369492 -0.219491 -0.219485 -0.223989 -0.223179 -0.239614 -0.244954 0.302467 0.249856 0.225733 0.262732 0.274456 0.268223 0.249825 0.253948 0.366605 0.231206 0.232422 0.230005 0.229210 0.233630 0.231980 0.384888 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 0.015795 -0.315247 0.049727 0.004372 -0.151241 -0.161362 0.356115 -0.048205 0.447875 0.445497 -0.096012 -0.236504 -0.213004 -0.115544 0.011715 0.012937 0.006016 0.006030 -0.005984 -0.012974 0.00000 3.56568406e-02 -2.05079517e+00 9.23108487e-01 1.99547861e+02 6.62527663e+00 1.92884968e+02 8.53754507e+00 -8.03641569e+00 1.87028526e+02 -13.8504 -8.4418 -0.0006 -0.0005 -0.0004 4.0383 22.0670 24.6631 40.2625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0424 24.6298 40.2374 47.9775 65.8493 74.0829 94.4954 144.3782 175.2566 205.8603 211.9879 222.5783 247.2322 280.6001 306.3787 336.5356 358.7450 388.5663 403.8184 407.8437 414.3100 460.5061 489.2511 517.6696 521.8654 566.7847 591.1744 615.6929 616.1000 670.0789 686.8476 710.9372 711.7992 743.8322 757.5797 799.9021 806.3898 825.0192 860.4233 866.4128 895.6973 907.4467 928.4636 939.2043 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1.3602 1.3855 2.8674 2.1142 1.8727 3.8721 1.5890 1.3882 1.2805 1.3060 1.4207 5.9569 6.4434 2.0824 2.1212 1.1458 2.0229 2.1576 1.1565 2.2214 2.1511 2.9986 5.8822 5.9844 5.9826 5.9878 1.0610 1.0620 1.0985 1.0984 1.0885 1.0881 1.0861 1.0862 1.0906 1.0912 1.0958 1.0961 1.1014 1.1014 1.0688 1.0819 0.0017 0.0015 0.0038 0.0087 0.0129 0.0208 0.0304 0.0794 0.0980 0.1587 0.1591 0.1927 0.2299 0.1801 0.3964 0.1835 0.1099 0.1738 0.2719 0.3421 0.2239 0.3850 0.5164 0.4030 0.6518 0.3247 0.6978 1.3809 1.3820 1.4129 1.3788 0.5949 0.5807 0.5313 0.7355 1.3430 1.5189 1.4996 0.5436 0.5513 1.1790 0.8009 0.9095 0.8801 1.4801 0.7933 0.7843 3.1094 3.3558 0.7789 0.8053 1.3898 1.3979 1.5145 1.1337 1.4765 1.3089 0.8585 0.8612 0.9631 1.1310 1.1537 2.4339 1.8126 1.6800 3.6177 1.5671 1.4214 1.3371 1.3730 1.5142 6.6808 7.2480 2.3783 2.4875 1.3783 2.4710 2.6399 1.4386 2.8635 2.7800 4.0569 8.7377 8.9095 9.1178 9.1471 5.5047 5.6236 5.9385 6.1556 6.1853 6.1891 6.2456 6.2630 6.3169 6.3349 6.3916 6.4063 6.4970 6.5028 6.9130 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