Gaussian 09 GINC-KIMIK2072 CBGUSER 000178984 EM64L-G09RevD.01 12-Sep-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 144.08709999999996 0 1 AuxInfo=1/0/N:7,9,6,8,11,10,5,4,3,1,2/CRV:8.2,11.1/rA:25OO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7;s3s8;s3s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28675.inp" -scrdir="/scratch/" chk=000178984.chk nprocshared=4 mem=3GB #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 000178984 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 16 16 14 14 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 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 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 (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 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 5 25 4 4 10 11 6 8 12 7 13 14 9 15 16 10 17 18 11 19 20 21 22 23 24 1.4285 0.9723 1.235 1.3104 1.4641 1.4642 1.5342 1.5335 1.0976 1.5295 1.0966 1.0994 1.5336 1.0982 1.0958 1.5376 1.0953 1.0987 1.5328 1.0977 1.098 1.099 1.099 1.0967 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 2 1 1 1 6 6 8 5 5 5 7 7 13 6 6 6 9 9 15 5 5 5 10 10 17 7 7 7 11 11 19 3 3 3 8 8 21 3 3 3 9 9 23 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 10 11 11 3 6 8 12 8 12 12 7 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 107.6983 115.4384 114.2784 114.9537 109.9195 108.5953 109.4827 106.1347 117.5336 107.3423 107.1556 115.0499 111.0627 106.542 111.5387 108.1155 103.7259 114.6079 107.6448 111.2659 106.6317 110.4093 105.7459 116.4229 109.6047 108.0242 110.2892 106.5667 105.2831 116.0333 107.7159 109.2946 107.7987 109.6211 105.8747 115.0827 110.26 109.7626 106.9618 108.2381 106.1216 111.4033 112.4786 110.9984 109.935 107.4793 104.2032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 10 11 4 4 4 11 11 11 4 4 4 10 10 10 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 4 4 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 8 12 2 2 8 21 22 8 21 22 9 23 24 9 23 24 7 13 14 7 13 14 7 13 14 10 17 18 10 17 18 10 17 18 9 15 16 9 15 16 9 15 16 11 19 20 11 19 20 11 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 174.866 -55.6116 59.7328 -73.3646 149.9949 169.4114 48.3388 -68.221 -54.2419 -175.3145 68.1257 -110.5435 125.5039 9.1927 112.6015 -11.3511 -127.6622 172.3773 44.4796 -67.8311 47.4713 -80.4264 167.2629 -73.2777 158.8246 46.5139 -65.6929 168.2904 54.0765 58.7706 -67.2461 178.54 179.6168 53.6001 -60.6138 -101.7956 139.7779 24.3501 25.8627 -92.5639 152.0084 139.2857 20.8592 -94.5685 65.083 -174.0425 -59.4554 -175.9201 -55.0455 59.5415 -61.5055 59.3691 173.9561 -58.2796 64.5734 178.5375 67.3933 -169.7537 -55.7896 -178.83 -55.977 57.9871 -66.9189 58.461 171.2816 172.251 -62.3692 50.4514 57.4513 -177.1688 -64.3482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4338 LenP2D= 15480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.53D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00331 0.00417 0.00615 0.00767 0.01312 0.01456 0.02375 0.02660 0.03447 0.03466 0.03628 0.03988 0.04288 0.04585 0.04616 0.04721 0.04866 0.05344 0.05681 0.05733 0.06674 0.07112 0.07428 0.08109 0.08548 0.08740 0.08799 0.08960 0.09051 0.09722 0.10213 0.12433 0.12706 0.13092 0.14428 0.15668 0.16530 0.17605 0.18895 0.21697 0.23474 0.25046 0.27905 0.27970 0.28599 0.29089 0.29116 0.29608 0.33196 0.33617 0.33693 0.33783 0.33836 0.33891 0.33895 0.33915 0.33953 0.34041 0.34100 0.34137 0.34189 0.34628 0.36825 0.40536 0.42963 0.50058 0.52864 0.86957 RFO step: Lambda=-1.12519337D-07. 1 2 3 0.00163404 0.00000253 0.00000000 0.00000164 0.00000065 0.00000065 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 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 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 2.79554 1.87326 2.43883 2.61878 2.80652 2.79575 2.90917 2.92469 2.10550 2.93997 2.08861 2.08874 2.92602 2.09142 2.09882 2.90731 2.09196 2.09747 2.92616 2.09613 2.09297 2.09036 2.09664 2.08714 2.08683 1.90588 2.11462 1.98350 2.18313 2.00351 1.82751 1.93138 1.91063 2.02416 1.89674 1.87169 2.00079 1.89441 1.85833 1.92973 1.92307 1.85027 2.00936 1.89800 1.92513 1.86902 1.91423 1.83950 2.01053 1.91018 1.88497 1.94523 1.86659 1.83666 2.04328 1.89945 1.90783 1.86400 1.87934 1.86165 2.00338 1.85790 1.89014 1.92630 1.92027 1.85948 1.99815 1.89610 1.85967 1.93373 1.89443 1.87674 3.02642 -1.06363 0.99563 -0.02776 -3.10589 2.68227 0.54570 -1.44786 -0.53037 -2.66694 1.62269 -1.49591 2.61569 0.59836 1.71205 -0.45954 -2.47687 3.08858 0.92167 -1.06348 0.95485 -1.21206 3.08598 -1.15424 2.96203 0.97689 -1.09328 2.98216 0.99144 0.98452 -1.22322 3.06924 3.10701 0.89927 -1.09146 -1.80139 2.38520 0.37601 0.34665 -1.74994 2.52405 2.38626 0.28966 -1.71954 1.13171 -3.03707 -1.01006 -3.03902 -0.92462 1.10239 -1.05137 1.06304 3.09005 -1.31617 0.78302 2.83014 0.87356 2.97275 -1.26331 2.87216 -1.31183 0.73529 -1.16095 0.99053 3.04745 2.98936 -1.14235 0.91457 0.99542 -3.13628 -1.07936 0.00002 0.00000 -0.00015 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00004 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 -0.00001 0.00016 -0.00048 0.00014 0.00003 0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00005 0.00002 0.00000 -0.00001 -0.00011 -0.00001 0.00001 -0.00013 -0.00001 -0.00001 -0.00008 0.00001 -0.00005 -0.00001 0.00007 -0.00030 0.00009 0.00007 -0.00014 0.00004 0.00013 -0.00011 -0.00004 0.00001 -0.00004 -0.00013 -0.00004 -0.00003 0.00000 0.00013 0.00008 0.00004 0.00011 0.00003 -0.00005 -0.00005 -0.00009 -0.00002 -0.00005 -0.00006 0.00004 0.00026 -0.00019 0.00005 -0.00007 0.00002 -0.00001 0.00005 -0.00005 -0.00031 0.00008 0.00005 0.00019 0.00026 -0.00027 0.00006 -0.00010 -0.00020 0.00010 0.00000 0.00013 0.00012 0.00018 0.00014 -0.00094 0.00141 0.00277 0.00267 0.00292 0.00014 0.00005 0.00030 -0.00254 -0.00264 -0.00264 -0.00008 -0.00018 -0.00018 0.00005 0.00018 0.00012 -0.00012 0.00001 -0.00006 -0.00005 0.00008 0.00001 0.00028 0.00028 0.00055 0.00041 0.00041 0.00068 0.00037 0.00036 0.00064 0.00011 0.00006 0.00010 -0.00004 -0.00009 -0.00005 0.00013 0.00009 0.00012 -0.00007 -0.00010 -0.00019 0.00006 0.00003 -0.00006 -0.00010 -0.00013 -0.00021 -0.00038 -0.00037 -0.00043 -0.00043 -0.00041 -0.00047 -0.00048 -0.00046 -0.00052 0.00015 0.00015 0.00036 0.00021 0.00021 0.00042 0.00025 0.00025 0.00047 -0.00002 0.00000 0.00002 -0.00013 0.00010 0.00005 0.00005 -0.00004 0.00001 -0.00011 0.00005 0.00000 0.00002 0.00001 0.00002 -0.00007 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00004 -0.00001 -0.00015 -0.00028 -0.00004 0.00031 -0.00006 -0.00011 -0.00015 0.00001 -0.00009 0.00017 0.00018 -0.00014 0.00006 0.00012 -0.00003 -0.00002 0.00004 -0.00010 0.00002 0.00001 -0.00004 0.00011 0.00000 -0.00008 -0.00001 0.00002 0.00005 0.00011 -0.00009 0.00026 -0.00002 -0.00010 -0.00011 -0.00003 -0.00003 0.00030 -0.00002 -0.00011 -0.00010 0.00013 -0.00024 0.00024 0.00029 -0.00035 0.00005 -0.00020 -0.00005 0.00020 -0.00007 0.00006 -0.00022 -0.00005 0.00226 0.00221 0.00255 0.00206 0.00200 0.00235 -0.00169 -0.00214 -0.00205 -0.00149 -0.00194 -0.00184 0.00052 0.00062 0.00049 0.00085 0.00095 0.00082 0.00055 0.00065 0.00052 -0.00034 -0.00033 -0.00023 -0.00067 -0.00066 -0.00056 -0.00037 -0.00036 -0.00027 -0.00015 -0.00005 -0.00007 -0.00020 -0.00010 -0.00013 -0.00019 -0.00009 -0.00011 -0.00006 -0.00003 -0.00013 -0.00012 -0.00010 -0.00020 -0.00009 -0.00006 -0.00016 -0.00101 -0.00090 -0.00118 -0.00105 -0.00094 -0.00123 -0.00106 -0.00095 -0.00124 -0.00006 0.00054 0.00038 -0.00012 0.00047 0.00032 -0.00003 0.00057 0.00042 0.00006 -0.00001 0.00018 -0.00062 0.00024 0.00008 0.00007 -0.00008 -0.00001 -0.00013 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00019 -0.00002 0.00001 -0.00014 0.00002 0.00002 -0.00005 0.00004 0.00000 -0.00002 -0.00009 -0.00058 0.00005 0.00037 -0.00021 -0.00007 -0.00002 -0.00011 -0.00013 0.00018 0.00014 -0.00027 0.00002 0.00009 -0.00004 0.00011 0.00012 -0.00006 0.00013 0.00004 -0.00008 0.00006 -0.00009 -0.00011 -0.00006 -0.00005 0.00009 0.00038 -0.00027 0.00031 -0.00009 -0.00008 -0.00011 0.00002 -0.00008 -0.00001 0.00006 -0.00006 0.00008 0.00039 -0.00051 0.00030 0.00019 -0.00056 0.00015 -0.00020 0.00008 0.00032 0.00011 0.00020 -0.00115 0.00136 0.00502 0.00488 0.00548 0.00220 0.00205 0.00265 -0.00423 -0.00479 -0.00469 -0.00156 -0.00212 -0.00202 0.00057 0.00080 0.00061 0.00073 0.00096 0.00077 0.00050 0.00072 0.00053 -0.00006 -0.00006 0.00032 -0.00026 -0.00026 0.00012 -0.00001 0.00000 0.00037 -0.00004 0.00001 0.00003 -0.00024 -0.00019 -0.00018 -0.00006 0.00000 0.00001 -0.00013 -0.00013 -0.00032 -0.00007 -0.00007 -0.00026 -0.00018 -0.00019 -0.00038 -0.00140 -0.00127 -0.00161 -0.00148 -0.00135 -0.00170 -0.00154 -0.00141 -0.00176 0.00009 0.00068 0.00075 0.00009 0.00068 0.00074 0.00023 0.00082 0.00088 2.79560 1.87325 2.43901 2.61817 2.80676 2.79583 2.90924 2.92461 2.10548 2.93983 2.08862 2.08869 2.92605 2.09142 2.09883 2.90712 2.09194 2.09748 2.92603 2.09615 2.09299 2.09031 2.09668 2.08714 2.08680 1.90580 2.11404 1.98355 2.18350 2.00330 1.82744 1.93136 1.91052 2.02403 1.89692 1.87183 2.00052 1.89443 1.85843 1.92969 1.92318 1.85038 2.00930 1.89812 1.92517 1.86894 1.91429 1.83941 2.01042 1.91012 1.88493 1.94533 1.86697 1.83639 2.04360 1.89936 1.90775 1.86388 1.87935 1.86157 2.00337 1.85795 1.89008 1.92638 1.92066 1.85897 1.99845 1.89628 1.85911 1.93388 1.89423 1.87682 3.02674 -1.06353 0.99583 -0.02891 -3.10453 2.68730 0.55059 -1.44238 -0.52817 -2.66489 1.62533 -1.50014 2.61090 0.59367 1.71049 -0.46166 -2.47889 3.08915 0.92246 -1.06287 0.95559 -1.21110 3.08675 -1.15374 2.96276 0.97742 -1.09334 2.98211 0.99176 0.98426 -1.22347 3.06936 3.10700 0.89927 -1.09108 -1.80143 2.38521 0.37603 0.34641 -1.75013 2.52387 2.38620 0.28965 -1.71953 1.13158 -3.03720 -1.01038 -3.03909 -0.92468 1.10213 -1.05155 1.06286 3.08967 -1.31757 0.78175 2.82853 0.87208 2.97139 -1.26501 2.87062 -1.31325 0.73354 -1.16086 0.99121 3.04820 2.98945 -1.14167 0.91531 0.99565 -3.13546 -1.07848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000018 0.009920 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.169799e-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 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 5 25 4 4 10 11 6 8 12 7 13 14 9 15 16 10 17 18 11 19 20 21 22 23 24 1.4793 0.9913 1.2906 1.3858 1.4851 1.4794 1.5395 1.5477 1.1142 1.5558 1.1052 1.1053 1.5484 1.1067 1.1106 1.5385 1.107 1.1099 1.5485 1.1092 1.1076 1.1062 1.1095 1.1045 1.1043 -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 5 4 4 10 2 1 1 1 6 6 8 5 5 5 7 7 13 6 6 6 9 9 15 5 5 5 10 10 17 7 7 7 11 11 19 3 3 3 8 8 21 3 3 3 9 9 23 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 10 11 11 3 6 8 12 8 12 12 7 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 109.1991 121.159 113.6462 125.0843 114.7925 104.7088 110.6602 109.471 115.9757 108.6752 107.2397 114.6368 108.5415 106.4746 110.5655 110.1839 106.0124 115.128 108.7471 110.302 107.087 109.6773 105.3958 115.1948 109.4451 108.0009 111.4537 106.948 105.2329 117.0715 108.8307 109.3107 106.7991 107.678 106.6648 114.7853 106.4496 108.2972 110.3686 110.0233 106.5404 114.4856 108.6383 106.5512 110.7945 108.5429 107.5293 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 10 11 4 4 4 11 11 11 4 4 4 10 10 10 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 4 4 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 8 12 2 2 8 21 22 8 21 22 9 23 24 9 23 24 7 13 14 7 13 14 7 13 14 10 17 18 10 17 18 10 17 18 9 15 16 9 15 16 9 15 16 11 19 20 11 19 20 11 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 173.4009 -60.9416 57.0451 -1.5902 -177.9543 153.683 31.2665 -82.956 -30.3879 -152.8044 92.9731 -85.7094 149.8677 34.2834 98.0931 -26.3298 -141.9141 176.9626 52.8075 -60.9328 54.7092 -69.4459 176.8137 -66.1328 169.7121 55.9717 -62.6404 170.8654 56.8053 56.409 -70.0852 175.8547 178.0185 51.5242 -62.5358 -103.2118 136.6619 21.5435 19.8618 -100.2644 144.6172 136.7224 16.5961 -98.5223 64.8421 -174.0112 -57.8723 -174.1233 -52.9766 63.1623 -60.2388 60.9079 177.0468 -75.411 44.8635 162.1552 50.0515 170.3259 -72.3823 164.5629 -75.1626 42.1291 -66.5175 56.753 174.6059 171.2776 -65.4518 52.401 57.0336 -179.6958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:7,9,6,8,11,10,5,4,3,1,2/CRV:8.2,11.1/rA:25OO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7;s3s8;s3s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.328500 0.000000 3.728647 2.084418 0.000000 4.607710 1.234957 1.310352 0.000000 1.428511 4.385482 3.130300 4.285866 0.000000 2.406712 4.195239 3.002635 4.078506 1.534229 0.000000 3.798412 4.750125 3.129426 4.258686 2.584664 1.529529 0.000000 2.419400 4.091349 2.533084 3.708781 1.533498 2.623103 3.094855 0.000000 4.644967 4.084213 2.476167 3.350416 3.550786 2.577794 1.533628 3.560610 0.000000 3.072703 2.790496 1.464120 2.347090 2.610416 3.220461 3.648072 1.537586 3.497289 0.000000 4.607987 3.355137 1.464183 2.332080 3.609521 3.209536 2.600963 3.002312 1.532815 2.469071 0.000000 2.029024 5.479832 4.111363 5.323764 1.097641 2.136030 2.911625 2.132939 4.148997 3.513318 4.359007 0.000000 2.566326 3.362603 2.651821 3.456380 2.183061 1.096620 2.184860 3.064058 2.652116 3.151875 3.167932 3.038428 0.000000 2.677619 5.058297 4.073629 5.079373 2.126708 1.099355 2.143293 3.505571 3.397709 4.249045 4.252711 2.327389 1.727215 0.000000 4.498659 5.538970 4.100116 5.120403 3.399780 2.136290 1.098179 4.135734 2.126524 4.719980 3.499878 3.547879 2.713195 2.236506 0.000000 4.041640 5.420427 3.564591 4.805885 2.650881 2.180801 1.095755 2.902807 2.173648 3.766828 2.881369 2.661451 3.057707 2.729800 1.749222 0.000000 3.354351 4.746727 2.865002 4.114305 2.162957 2.939877 2.864046 1.095284 3.298350 2.175262 2.779551 2.414506 3.571025 3.813542 3.889299 2.344512 0.000000 2.603117 4.744986 3.430487 4.465658 2.145092 3.529100 4.116945 1.098703 4.651912 2.129481 4.000799 2.438030 3.977968 4.263871 5.116875 3.801711 1.743902 0.000000 5.642593 5.028771 3.398134 4.176358 4.448236 3.491807 2.140474 4.377695 1.097740 4.389529 2.140848 4.885686 3.687237 4.181004 2.387661 2.472922 3.886509 5.432648 0.000000 4.883527 3.773652 2.710035 3.245411 4.029742 2.821494 2.161129 4.240267 1.098011 3.957825 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0.56339 -0.42966 1.01434 -0.71757 -0.80926 -0.48543 -0.49919 -0.47665 0.63891 0.11160 0.03631 0.09157 -0.02933 -0.12350 0.10154 0.00341 -0.16727 -0.01554 -0.17501 0.13636 -0.11593 0.23876 -0.26672 -0.00503 0.03386 -0.20446 -0.02718 -0.01364 0.03317 -0.00669 0.03121 0.03523 0.01747 -0.00907 -0.00477 -0.00848 -0.01888 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85950 0.94258 0.91249 1.32459 0.98585 1.15426 0.50295 0.21047 0.39161 1.13264 0.85896 0.98698 0.90961 1.40784 1.00868 0.91360 0.48371 0.27046 0.25060 1.15930 0.83073 0.85251 0.66456 0.99117 0.95540 1.11812 0.06891 0.09404 0.29118 1.16022 0.82975 0.94847 0.84309 1.04943 0.87379 0.85188 0.17830 0.12903 0.10572 1.17442 0.81410 0.74526 0.54064 0.93140 0.77208 0.85525 0.17043 -0.00328 0.09581 1.17423 0.81418 0.72545 0.62258 0.94166 0.85967 0.88676 0.16797 0.06571 0.15710 1.17425 0.81425 0.72457 0.61503 0.87193 0.88903 0.91686 0.10588 0.12115 0.15737 1.17427 0.81414 0.72690 0.62105 0.85912 0.92234 0.89880 0.04411 0.25538 0.15537 1.17428 0.81420 0.72806 0.60349 0.86895 0.89398 0.90667 0.06720 0.16607 0.17894 1.17427 0.81422 0.73327 0.62168 0.87681 0.87949 0.89967 0.09858 0.15649 0.14783 1.17427 0.81420 0.73576 0.61582 0.96025 0.78933 0.91240 0.19306 0.05094 0.15381 0.52731 0.26945 0.51176 0.23300 0.51863 0.26392 0.51922 0.26814 0.51985 0.28805 0.51952 0.26509 0.51645 0.27277 0.51804 0.27297 0.51579 0.26246 0.51096 0.22656 0.51783 0.26018 0.52038 0.27485 0.51223 0.23415 0.50153 0.16650 -3.1847 1.9808 -4.3537 5.7464 -73.6701 -62.5057 -67.5114 5.1825 -0.4645 7.3461 -5.7744 5.3901 0.3843 5.1825 -0.4645 7.3461 -21.3837 -16.1920 3.9305 -5.0635 2.1605 -14.2046 4.1995 3.9160 -9.9548 -3.3932 -1117.4292 -742.6338 -348.8038 34.0742 1.6777 33.0958 8.4568 3.8098 -2.5669 -290.4719 -245.9121 -196.8832 28.4823 5.1002 -3.4104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:7,9,6,8,11,10,5,4,3,1,2/CRV:8.2,11.1/rA:25OO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7;s3s8;s3s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.640744 0.000000 3.969889 2.255205 0.000000 4.715693 1.290573 1.385799 0.000000 1.479334 4.653611 3.283292 4.338475 0.000000 2.390579 4.500876 3.136666 3.956201 1.539466 0.000000 3.828897 5.061779 3.232652 4.155268 2.605221 1.555762 0.000000 2.489849 4.142270 2.547217 3.799065 1.547680 2.617705 3.142524 0.000000 4.731632 4.386915 2.546654 3.239796 3.601539 2.619872 1.548381 3.602774 0.000000 3.083183 2.697455 1.485147 2.501179 2.605662 3.161945 3.695778 1.538482 3.576985 0.000000 4.773373 3.568645 1.479447 2.398715 3.701482 3.274699 2.641498 3.063076 1.548458 2.630634 0.000000 2.128062 5.747113 4.221244 5.368487 1.114181 2.170210 2.895147 2.158432 4.148180 3.527963 4.387333 0.000000 2.543595 3.607930 2.686349 3.169350 2.161862 1.105247 2.202274 2.934079 2.659923 2.917569 3.147471 3.072592 0.000000 2.581381 5.344927 4.203304 4.896862 2.134663 1.105314 2.197444 3.522650 3.448363 4.170992 4.323142 2.422427 1.765576 0.000000 4.509841 5.901086 4.224147 4.983186 3.421775 2.179907 1.106730 4.190688 2.151591 4.766410 3.545361 3.536967 2.800768 2.312520 0.000000 4.067970 5.684778 3.634626 4.779225 2.646284 2.202950 1.110647 2.961633 2.188412 3.853582 2.909423 2.588657 3.056056 2.806345 1.763816 0.000000 3.435621 4.750599 2.771241 4.148260 2.182095 2.954897 2.913371 1.107019 3.297152 2.199603 2.743465 2.426145 3.456039 3.886400 3.956275 2.418478 0.000000 2.692796 4.751436 3.446528 4.621650 2.165407 3.538754 4.170632 1.109933 4.700902 2.143461 4.064482 2.478491 3.874635 4.295651 5.177957 3.856947 1.761567 0.000000 5.739994 5.320007 3.453716 4.094883 4.511674 3.552075 2.176369 4.455591 1.109223 4.520360 2.149632 4.886028 3.719657 4.259787 2.421528 2.515628 3.929418 5.513624 0.000000 4.942304 4.075780 2.760419 2.976566 4.071669 2.853529 2.181367 4.241417 1.107551 3.948643 2.160085 4.759591 2.521257 3.535997 2.496002 3.099559 4.164053 5.348253 1.778104 0.000000 2.683242 2.302515 2.087985 2.590054 2.765210 3.294377 4.198744 2.185226 4.185944 1.106171 3.448440 3.799052 2.810985 4.145480 5.180778 4.534101 3.108829 2.586110 5.226182 4.317709 0.000000 3.950507 3.003940 2.114534 2.952055 3.531176 4.238339 4.637808 2.183305 4.374411 1.109494 3.148098 4.322295 4.022482 5.250760 5.732845 4.649271 2.625954 2.366115 5.199211 4.806171 1.775779 0.000000 4.939159 4.313199 2.110225 3.272389 3.711528 3.632413 2.898851 2.811023 2.198156 2.739946 1.104469 4.192815 3.780090 4.683866 3.856631 2.729316 2.149431 3.674726 2.528924 3.089174 3.760023 3.036129 0.000000 5.784627 3.705464 2.083043 2.456266 4.786175 4.275740 3.557210 4.082154 2.169054 3.410678 1.104302 5.491597 4.009265 5.286520 4.311824 3.865729 3.744919 5.024186 2.407595 2.483256 4.166517 3.718325 1.781585 0.000000 0.991285 5.161818 4.536548 5.344398 2.033607 3.268984 4.598441 2.680593 5.508591 3.393167 5.386769 2.376558 3.494424 3.459741 5.322470 4.654887 3.639932 2.457789 6.486797 5.815234 3.006960 4.046127 5.400091 6.402852 0.000000 1.3018895 0.9621134 0.6990713 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4323 LenP2D= 15344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.01D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.005335116632 -534.091720187673 -0.086385071040 -534.087071676397 0.004648511276 -533.800758738487 0.286312937910 -533.800689096440 0.000069642046 -534.017468687820 -0.216779591380 -534.091148595573 -0.073679907753 -534.259760680593 -0.168612085020 -534.172600525022 0.087160155571 -534.269869002156 -0.097268477134 -534.276157875955 -0.006288873799 -534.277976179732 -0.001818303777 -534.278070712754 -0.000094533022 -534.278073206878 -0.000002494124 -534.278073385974 -0.000000179095 -534.278073391442 -0.000000005469 -534.278073392341 -0.000000000899 -534.278073392337 0.000000000004 -534.278073392348 -0.000000000011 -534.278073392 19 5.327359852472e+02 -2.622097827423e+03 8.681716958382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25297202e+00 7.79304147e-01 -1.71287183e+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 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006616025 -0.013270163 0.029349226 0.018682076 -0.071987836 0.045928421 -0.068225809 0.039609621 -0.062527699 0.070306098 0.038461535 0.018796314 0.000548959 0.012259036 -0.008461267 -0.007560912 -0.006590258 0.006621973 0.003800025 0.003440109 0.005937010 0.007117923 0.007044481 0.000066502 -0.003055402 0.003671450 -0.002665097 -0.028229676 -0.022184732 0.004926706 0.005974579 0.013787396 -0.006266131 -0.008361212 0.009278494 -0.008541253 0.007100760 -0.003547184 -0.001598266 -0.006151068 -0.001967225 0.001858890 -0.002762665 0.005371606 0.001819142 -0.003510292 0.000602417 -0.007801692 -0.000595414 0.006405388 -0.004084277 -0.002614356 -0.005511794 -0.004734878 0.002703080 0.006955201 -0.003642891 0.002899145 -0.002224053 0.005204282 0.003038325 0.000149435 0.006864965 0.005427108 0.002713330 -0.008332996 -0.005535571 -0.002907622 -0.005903295 0.008028490 -0.004979368 0.004036279 -0.005640214 -0.014579265 -0.006849969 0.071987836 0.019691335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.334930839972 -534.334947935668 -0.000017095696 -534.334946296636 0.000001639032 -534.334948221111 -0.000001924475 -534.334948300789 -0.000000079678 -534.334948327518 -0.000000026729 -534.334948328676 -0.000000001158 -534.334948328722 -0.000000000046 -534.334948328723 -0.000000000001 -534.334948328722 0.000000000001 -534.334948329 10 5.318154945503e+02 -2.594886019753e+03 8.551962422067e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.763525 -18.760929 -14.094077 -14.058465 -9.960395 -9.945693 -9.939540 -9.918100 -9.906875 -9.905441 -9.895043 -1.023225 -0.930870 -0.869406 -0.740022 -0.726753 -0.680984 -0.642130 -0.615559 -0.556131 -0.527315 -0.495708 -0.464143 -0.453465 -0.444253 -0.427269 -0.409876 -0.399805 -0.396655 -0.377253 -0.364615 -0.346314 -0.337041 -0.327759 -0.327616 -0.308112 -0.299752 -0.297018 -0.289251 -0.275082 -0.226653 -0.214122 -0.172444 -0.078837 0.033997 0.070760 0.075626 0.085441 0.088826 0.097873 0.102661 0.115928 0.118444 0.132321 0.137356 0.139636 0.149028 0.152750 0.168461 0.170224 0.178671 0.187170 0.198052 0.211045 0.220391 0.233427 0.245651 0.253767 0.269168 0.287390 0.294174 0.296852 0.303835 0.318570 0.340738 0.354928 0.358485 0.363434 0.383747 0.389003 0.403806 0.421647 0.439912 0.447851 0.448867 0.460688 0.487937 0.508473 0.524088 0.527666 0.563346 0.582227 0.632733 0.676370 0.699669 0.713721 0.730988 0.761064 0.766204 0.798140 0.825638 0.862510 0.882669 0.915706 0.930534 0.949001 0.967487 0.974724 1.002062 1.033706 1.075135 1.092205 1.097690 1.107465 1.112851 1.136989 1.142914 1.161071 1.209673 1.239989 1.283430 1.346226 1.416758 1.447259 1.463484 1.646821 1.721788 22.444691 22.503230 22.548895 22.622492 22.639993 22.659556 22.672968 31.315357 31.468365 41.502042 41.508926 29.118419 29.117519 22.049579 22.045575 15.961072 15.958162 15.957982 15.956715 15.957939 15.958630 15.956991 2.427809 2.510969 2.166295 1.523286 1.438082 1.732492 1.540879 1.732463 1.452976 1.553038 1.340069 1.501170 1.420102 1.190504 1.717901 1.373259 1.264488 1.143951 1.271619 1.294543 1.474657 1.477158 1.344041 1.307688 1.723116 1.483831 1.584760 1.319307 1.803196 2.228193 2.018906 2.508418 2.464520 1.439898 1.179028 1.514435 1.297177 1.603132 1.265457 1.317958 1.528811 1.249498 1.747100 1.297956 1.258486 1.620233 1.320963 1.439407 1.500991 1.559136 1.395927 1.813154 1.947316 1.570709 1.531087 1.318781 1.511823 1.814285 1.419720 1.545548 1.282166 1.506963 1.397607 2.223435 1.736759 1.955370 1.622497 2.678238 1.825164 2.608287 2.069164 2.238932 2.552342 2.397991 2.129468 1.963331 2.017443 2.082335 1.796743 1.739268 2.350402 2.018702 2.154976 2.355743 2.384641 2.366498 2.393287 2.408231 2.619818 2.705079 2.855408 3.041269 2.970546 2.824975 2.784306 2.915827 3.039805 2.949238 2.964961 2.758217 2.644822 2.779937 2.717571 2.697031 2.732035 2.633383 2.870011 2.776297 3.248582 2.942548 3.039843 2.956570 3.432714 3.417510 4.836072 4.776086 57.419858 57.412418 57.405672 57.396783 57.382714 57.389562 57.370369 80.092009 80.058700 105.848069 105.849016 5.318154945502D+02 PT1246S 2017-09-12T16:54:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C H H H H H H H H H H H H H H -0.416567 -0.223077 -0.025924 0.030327 -0.096108 -0.415325 -0.390327 -0.471464 -0.401843 -0.402307 -0.399822 0.203238 0.255244 0.217450 0.212640 0.192094 0.215392 0.210780 0.208997 0.221753 0.262477 0.221996 0.204776 0.253623 0.331976 0.00000 -9.94569 -9.93954 -9.91810 -9.90688 -9.90544 -9.89504 -1.02323 -0.93087 -0.86941 -0.74002 -0.72675 -0.68098 -0.64213 -0.61556 -0.55613 -0.52732 -0.49571 -0.46414 -0.45346 -0.44425 -0.42727 -0.40988 -0.39981 -0.39666 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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 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 -18.76352 -18.76093 -14.09408 -14.05846 -9.96039 -9.94569 -9.93954 -9.91810 -9.90688 -9.90544 -9.89504 -1.02323 -0.93087 -0.86941 -0.74002 -0.72675 -0.68098 -0.64213 -0.61556 -0.55613 -0.52732 -0.49571 -0.46414 -0.45346 -0.44425 -0.42727 -0.40988 -0.39981 -0.39666 -0.37725 -0.36462 -0.34631 -0.33704 -0.32776 -0.32762 -0.30811 -0.29975 -0.29702 -0.28925 -0.27508 -0.22665 -0.21412 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13238 0.85944 0.94624 0.92597 1.30618 0.98439 1.13954 0.49889 0.23730 0.40719 1.13271 0.85895 0.98654 0.92967 1.21129 0.96384 1.12568 0.44631 0.22076 0.40960 1.15943 0.83081 0.84848 0.68249 0.99925 0.96460 1.04038 0.18631 0.11193 0.24444 1.16048 0.82964 0.95818 0.85153 0.87430 1.00143 0.81481 0.19640 0.07700 0.19467 1.17451 0.81409 0.74390 0.56465 0.91693 0.75327 0.85086 0.17939 0.01523 0.09439 1.17427 0.81421 0.72402 0.63721 0.93623 0.85360 0.87939 0.18184 0.06716 0.13680 1.17430 0.81427 0.72244 0.63484 0.86469 0.87802 0.91051 0.10609 0.12199 0.16789 1.17429 0.81418 0.72526 0.62852 0.85646 0.91916 0.89062 0.04790 0.22540 0.14398 1.17431 0.81423 0.72716 0.61565 0.86338 0.89129 0.89836 0.06662 0.16288 0.16889 1.17427 0.81427 0.73140 0.62846 0.85242 0.85024 0.94456 0.08877 0.10449 0.18507 1.17432 0.81424 0.73648 0.62678 0.95912 0.76300 0.91401 0.17111 0.05766 0.15971 0.51847 0.27988 0.51091 0.25053 0.51403 0.25964 0.51502 0.26897 0.51383 0.29966 0.51387 0.27720 0.51111 0.27894 0.51255 0.28475 0.51103 0.26057 0.50092 0.22374 0.51038 0.25204 0.51477 0.28076 0.51133 0.24249 0.49102 0.17626 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 O O N N C C C C C C C H H H H H H H H H H H H H H -0.437521 -0.285334 -0.068120 0.041560 -0.107208 -0.404740 -0.395048 -0.425775 -0.382772 -0.373957 -0.376423 0.201654 0.238557 0.226339 0.216010 0.186509 0.208925 0.209947 0.202705 0.228403 0.275345 0.237579 0.204460 0.246181 0.332724 0.00000 -1.54821239e+00 9.41034138e-01 -1.69029929e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9352 2.3919 -4.2963 6.2980 -74.9301 -63.7669 -66.8486 6.8886 -1.3223 5.9711 -6.4149 4.7484 1.6666 6.8886 -1.3223 5.9711 -27.0377 -12.1643 8.1293 -11.8531 4.9721 -18.2123 3.2867 1.2041 -8.0108 -4.4990 -1173.8146 -788.1939 -334.3306 52.8572 -11.3343 50.3189 6.2122 6.3392 -5.0807 -315.5287 -254.8459 -197.6416 27.6132 3.2751 -6.6931 0 -534.3349483 1.832E-9 3.317E-5 -4.7693381,3.5302855,1.2390526,5.1215373,-0.9831141,4.4393945 C01 [X(C7H14N2O2)] -1.5482124 0.9410341 -1.6902993 @ -0.000003099 -0.000026063 0.000000378 -0.000046000 0.000133073 -0.000055437 -0.000033449 0.000017958 -0.000046870 0.000077500 -0.000132585 0.000017980 -0.000009203 0.000018921 -0.000069143 0.000015258 0.000014007 0.000043138 -0.000029023 -0.000022971 0.000017057 0.000031504 -0.000033816 0.000035843 -0.000000496 -0.000031320 -0.000031592 -0.000012293 0.000056604 0.000037329 -0.000026351 0.000003827 0.000054517 -0.000000364 -0.000010489 -0.000000749 0.000002714 -0.000008103 -0.000008654 0.000007970 -0.000013413 -0.000005256 0.000002250 0.000005504 0.000004340 -0.000009667 0.000004915 0.000010767 -0.000003571 0.000005353 -0.000005648 -0.000012912 0.000027768 -0.000026651 -0.000000627 0.000006724 0.000006940 -0.000004177 -0.000003895 0.000017668 0.000011002 -0.000006697 -0.000017678 0.000015332 -0.000033046 0.000001125 0.000024772 0.000022738 -0.000005661 -0.000000048 0.000005782 0.000044968 0.000002976 -0.000000777 -0.000018710 144.08709999999996 AuxInfo=1/0/N:7,9,6,8,11,10,5,4,3,1,2/CRV:8.2,11.1/rA:25OO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7;s3s8;s3s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000178984 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:7,9,6,8,11,10,5,4,3,1,2/CRV:8.2,11.1/rA:25OO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7;s3s8;s3s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29264.inp" -scrdir="/scratch/" chk=000178984-Freq.chk nprocshared=4 mem=3GB #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 000178984 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 16 16 14 14 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 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 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 (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| 0.000238 0.000068 0.019178 0.005208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.451396e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.5393600412 138 320 138 43 43 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 25 25 25 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 0 144.08709999999996 AuxInfo=1/0/N:7,9,6,8,11,10,5,4,3,1,2/CRV:8.2,11.1/rA:25OO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7;s3s8;s3s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.640744 0.000000 3.969889 2.255206 0.000000 4.715693 1.290573 1.385799 0.000000 1.479333 4.653611 3.283292 4.338474 0.000000 2.390579 4.500875 3.136666 3.956201 1.539467 0.000000 3.828897 5.061778 3.232651 4.155267 2.605221 1.555763 0.000000 2.489849 4.142271 2.547216 3.799065 1.547680 2.617706 3.142523 0.000000 4.731631 4.386915 2.546653 3.239795 3.601540 2.619872 1.548381 3.602774 0.000000 3.083183 2.697456 1.485147 2.501180 2.605662 3.161945 3.695778 1.538482 3.576985 0.000000 4.773372 3.568645 1.479447 2.398715 3.701482 3.274699 2.641498 3.063075 1.548458 2.630634 0.000000 2.128062 5.747113 4.221243 5.368486 1.114180 2.170210 2.895147 2.158432 4.148180 3.527962 4.387332 0.000000 2.543595 3.607930 2.686349 3.169350 2.161862 1.105246 2.202274 2.934079 2.659923 2.917570 3.147470 3.072591 0.000000 2.581380 5.344927 4.203303 4.896861 2.134663 1.105313 2.197443 3.522650 3.448363 4.170991 4.323141 2.422427 1.765576 0.000000 4.509840 5.901086 4.224146 4.983186 3.421775 2.179908 1.106730 4.190688 2.151592 4.766410 3.545360 3.536967 2.800768 2.312520 0.000000 4.067969 5.684778 3.634626 4.779225 2.646284 2.202950 1.110647 2.961633 2.188412 3.853582 2.909423 2.588657 3.056056 2.806344 1.763816 0.000000 3.435621 4.750599 2.771241 4.148260 2.182095 2.954897 2.913371 1.107019 3.297153 2.199603 2.743465 2.426144 3.456039 3.886400 3.956274 2.418478 0.000000 2.692797 4.751436 3.446528 4.621650 2.165408 3.538754 4.170632 1.109934 4.700902 2.143461 4.064482 2.478491 3.874635 4.295651 5.177957 3.856947 1.761567 0.000000 5.739994 5.320007 3.453716 4.094884 4.511675 3.552075 2.176369 4.455591 1.109223 4.520361 2.149633 4.886028 3.719657 4.259787 2.421528 2.515628 3.929419 5.513624 0.000000 4.942304 4.075780 2.760419 2.976567 4.071669 2.853529 2.181367 4.241418 1.107551 3.948643 2.160085 4.759591 2.521258 3.535997 2.496002 3.099559 4.164054 5.348254 1.778104 0.000000 2.683242 2.302515 2.087985 2.590054 2.765210 3.294377 4.198744 2.185226 4.185944 1.106172 3.448441 3.799052 2.810986 4.145480 5.180778 4.534101 3.108830 2.586110 5.226183 4.317710 0.000000 3.950507 3.003940 2.114534 2.952054 3.531176 4.238339 4.637807 2.183304 4.374411 1.109493 3.148097 4.322294 4.022482 5.250760 5.732845 4.649270 2.625954 2.366114 5.199212 4.806171 1.775779 0.000000 4.939159 4.313199 2.110225 3.272388 3.711528 3.632413 2.898850 2.811023 2.198155 2.739947 1.104469 4.192814 3.780090 4.683866 3.856631 2.729316 2.149431 3.674726 2.528924 3.089174 3.760023 3.036129 0.000000 5.784626 3.705464 2.083043 2.456265 4.786175 4.275740 3.557210 4.082154 2.169054 3.410678 1.104302 5.491596 4.009265 5.286520 4.311825 3.865730 3.744919 5.024185 2.407596 2.483256 4.166517 3.718325 1.781585 0.000000 0.991285 5.161818 4.536548 5.344397 2.033607 3.268984 4.598441 2.680593 5.508591 3.393167 5.386768 2.376558 3.494424 3.459740 5.322469 4.654886 3.639932 2.457790 6.486797 5.815234 3.006960 4.046127 5.400091 6.402851 0.000000 C7H14N2O2 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 0 144.08709999999996 AuxInfo=1/0/N:7,9,6,8,11,10,5,4,3,1,2/CRV:8.2,11.1/rA:25OO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7;s3s8;s3s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3018896 0.9621134 0.6990714 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= 4465 NPrTT= 22428 LenC2= 4323 LenP2D= 15344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.01D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.058604808771 -534.115810914232 -0.057206105460 -534.082409697620 0.033401216612 -533.797051911592 0.285357786027 -533.797028137043 0.000023774550 -534.040693185268 -0.243665048226 -534.159691291286 -0.118998106018 -533.994571738517 0.165119552769 -534.179810454005 -0.185238715488 -534.312381893070 -0.132571439065 -534.330918932588 -0.018537039519 -534.334441033435 -0.003522100847 -534.334943751591 -0.000502718156 -534.334949062617 -0.000005311026 -534.334949908402 -0.000000845786 -534.334949965883 -0.000000057481 -534.334949970036 -0.000000004153 -534.334949970201 -0.000000000165 -534.334949970224 -0.000000000023 -534.334949970 19 5.318154918713e+02 -2.594886035589e+03 8.551962337064e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348484. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.24D+02 6.63D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 7.07D+01 3.51D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 2.41D-01 6.97D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 1.47D-04 1.19D-03. 36 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 9.22D-09 1.50D-05. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 7.52D-13 1.34D-07. 1 vectors produced by pass 6 Test12= 5.24D-15 1.28D-09 XBig12= 3.00D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.355 2.651 103.510 7.970 3.238 83.397 158.298 20.584 184.935 33.944 30.593 159.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902.500S 2017-09-12T16:58:34.000+02:00 -18.76353 -18.76093 -14.09408 -14.05846 -9.96040 -9.94569 -9.93955 -9.91811 -9.90687 -9.90543 -9.89504 -1.02323 -0.93087 -0.86940 -0.74002 -0.72675 -0.68098 -0.64213 -0.61556 -0.55613 -0.52732 -0.49571 -0.46414 -0.45346 -0.44426 -0.42727 -0.40987 -0.39981 -0.39665 -0.37725 -0.36461 -0.34631 -0.33704 -0.32776 -0.32762 -0.30811 -0.29975 -0.29702 -0.28925 -0.27508 -0.22666 -0.21412 -0.17244 -0.07884 0.03400 0.07077 0.07562 0.08545 0.08883 0.09788 0.10267 0.11593 0.11845 0.13232 0.13736 0.13963 0.14904 0.15275 0.16847 0.17023 0.17867 0.18717 0.19806 0.21105 0.22039 0.23343 0.24566 0.25377 0.26917 0.28739 0.29418 0.29686 0.30384 0.31858 0.34073 0.35494 0.35849 0.36343 0.38375 0.38902 0.40381 0.42165 0.43991 0.44785 0.44887 0.46069 0.48794 0.50848 0.52409 0.52765 0.56334 0.58223 0.63274 0.67636 0.69967 0.71374 0.73099 0.76106 0.76621 0.79814 0.82563 0.86252 0.88267 0.91571 0.93054 0.94900 0.96748 0.97473 1.00206 1.03371 1.07513 1.09221 1.09769 1.10747 1.11286 1.13699 1.14291 1.16107 1.20967 1.23999 1.28343 1.34623 1.41676 1.44725 1.46348 1.64682 1.72179 22.44469 22.50323 22.54889 22.62249 22.63999 22.65956 22.67297 31.31536 31.46837 41.50204 41.50892 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 O O N N C C C C C C C H H H H H H H H H H H H H H -0.437511 -0.285340 -0.068106 0.041549 -0.107180 -0.404809 -0.394868 -0.425825 -0.382743 -0.374050 -0.376320 0.201649 0.238559 0.226338 0.215975 0.186465 0.208933 0.209961 0.202681 0.228370 0.275373 0.237596 0.204398 0.246176 0.332727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.104783 -0.285340 -0.068106 0.041549 0.094469 0.060088 0.007572 -0.006931 0.048308 0.138919 0.074254 0.00000 1.46041616e+00 9.98089157e-01 1.73516413e+00 9.73554683e+01 2.65068786e+00 1.03510265e+02 7.96980845e+00 3.23758894e+00 8.33971617e+01 -25.3649 -12.4078 -0.0008 -0.0007 -0.0006 11.0697 36.9724 86.7840 170.0748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7486 86.7014 170.0736 185.0592 203.5973 227.4267 262.7930 308.8914 313.8871 331.9785 371.6274 401.6682 432.1199 450.0796 481.8652 588.9461 649.6650 720.9066 747.9452 819.1755 834.9386 869.1741 887.1734 918.3514 957.2910 990.5999 1009.7361 1031.6264 1037.2066 1100.7595 1118.1575 1122.5509 1143.2863 1163.5682 1223.8107 1231.2925 1243.5378 1254.4270 1272.4662 1296.6066 1308.2136 1330.4559 1342.0889 1345.1969 1349.8038 1357.9880 1364.5818 1371.5604 1395.3489 1448.3742 1455.4596 1470.8124 1476.6761 1479.2854 1484.3901 2926.6788 2963.7255 2967.1307 2976.8084 2982.6280 3005.2045 3013.1091 3023.4379 3029.0163 3041.8098 3044.5358 3064.9987 3075.9708 3551.9521 5.8011 4.0996 2.5016 3.0757 3.4756 2.7517 4.1134 3.8325 1.1094 2.7131 3.0851 2.3779 3.2079 2.7028 1.7537 2.6762 3.5462 3.1006 2.7685 2.9058 1.6994 1.9719 2.0780 2.1615 2.4040 2.7232 2.1696 2.4140 2.0615 1.9603 1.9888 1.9987 1.5203 1.2597 1.3513 1.3409 1.5392 1.4559 1.1783 1.6856 1.3713 1.5529 1.3989 1.8024 1.4026 1.4608 1.4155 1.5988 1.6208 1.0878 1.0883 1.0817 1.0803 1.0824 1.0833 1.0831 1.0645 1.0648 1.0624 1.0655 1.0654 1.0647 1.0947 1.0915 1.0981 1.0939 1.1017 1.1039 1.0661 0.0046 0.0182 0.0426 0.0621 0.0849 0.0839 0.1674 0.2155 0.0644 0.1762 0.2510 0.2260 0.3529 0.3226 0.2399 0.5469 0.8819 0.9494 0.9125 1.1489 0.6980 0.8777 0.9636 1.0740 1.2980 1.5745 1.3033 1.5137 1.3067 1.3995 1.4650 1.4839 1.1708 1.0049 1.1924 1.1978 1.4024 1.3498 1.1240 1.6697 1.3828 1.6195 1.4846 1.9216 1.5057 1.5872 1.5530 1.7720 1.8592 1.3445 1.3583 1.3787 1.3879 1.3955 1.4063 5.4660 5.5092 5.5234 5.5470 5.5845 5.6689 5.6951 5.8961 5.9006 5.9862 5.9742 6.0979 6.1540 7.9245 2.1268 0.4885 2.7589 5.4841 0.7449 3.2079 13.5925 2.5940 145.1435 10.5223 3.9499 1.2501 5.7452 4.9315 4.5713 1.0055 0.9684 6.0618 3.3721 8.2853 11.0967 2.5231 24.8165 47.5738 21.3111 59.8150 19.1289 40.3194 19.6962 1.9471 10.4715 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