Gaussian 09 GINC-KIMIK2077 CBGUSER 000192720 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.0883 0 1 AuxInfo=1/0/N:5,6,8,7,9,3,4,1,2/E:(2,3,4,5)(6,7)(8,9)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32276.inp" -scrdir="/scratch/" chk=000192720.chk nprocshared=4 mem=3GB #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 000192720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 6 7 22 8 9 23 5 6 8 10 5 7 9 11 12 13 14 15 16 17 18 19 20 21 1.4967 1.4967 1.0272 1.4909 1.4909 1.0334 1.5388 1.5449 1.5498 1.115 1.5388 1.5449 1.5498 1.115 1.1047 1.1036 1.1114 1.1133 1.1133 1.1114 1.1099 1.1119 1.1119 1.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 12 1 1 1 3 3 14 1 1 1 4 4 16 2 2 2 3 3 18 2 2 2 4 4 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 7 22 22 9 23 23 6 8 10 8 10 10 7 9 11 9 11 11 4 12 13 12 13 13 3 14 15 14 15 15 4 16 17 16 17 17 3 18 19 18 19 19 4 20 21 20 21 21 114.2485 108.5797 108.5797 111.9263 108.2805 108.2805 109.2254 109.0162 109.6387 112.6072 107.9714 108.3443 109.2254 109.0162 109.6386 112.6072 107.9714 108.3443 107.903 110.5503 110.8382 110.5503 110.8382 106.1866 112.6249 112.5082 106.1768 108.724 109.6404 106.968 112.6248 106.1769 112.5082 109.6404 108.724 106.9679 114.6688 107.8852 107.8433 110.2983 109.1748 106.6437 114.6688 107.8433 107.8852 109.1748 110.2983 106.6437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 22 22 22 6 6 6 22 22 22 9 9 9 23 23 23 8 8 8 23 23 23 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 14 15 3 14 15 4 16 17 4 16 17 3 18 19 3 18 19 4 20 21 4 20 21 4 12 13 4 12 13 4 12 13 1 14 15 1 14 15 1 14 15 2 18 19 2 18 19 2 18 19 3 12 13 3 12 13 3 12 13 1 16 17 1 16 17 1 16 17 2 20 21 2 20 21 2 20 21 48.5897 -74.719 168.593 169.9272 46.6185 -70.0695 -48.5897 -168.593 74.719 -169.9273 70.0694 -46.6185 -48.0158 -171.3382 73.824 71.2637 -52.0587 -166.8965 48.0158 -73.824 171.3382 -71.2638 166.8964 52.0586 62.3448 -176.6532 -59.1861 -61.0775 59.9245 177.3916 -179.5305 -58.5285 58.9387 -55.441 69.9512 -173.4242 65.8254 -168.7824 -52.1578 -174.6052 -49.213 67.4117 55.5894 177.6092 -65.5223 -65.7962 56.2236 173.0921 174.8509 -63.1293 53.7392 -62.3448 176.6532 59.186 61.0776 -59.9245 -177.3916 179.5305 58.5285 -58.9387 55.4411 173.4243 -69.9512 -65.8254 52.1578 168.7824 174.6052 -67.4116 49.213 -55.5894 65.5223 -177.6092 65.7962 -173.0921 -56.2235 -174.8508 -53.7391 63.1294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3368 LenP2D= 12580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.24D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00530 0.00564 0.00642 0.01082 0.01102 0.01227 0.02249 0.02797 0.03593 0.04059 0.04116 0.04407 0.04409 0.04767 0.04857 0.04870 0.05320 0.05489 0.05586 0.05606 0.06221 0.06909 0.07047 0.07174 0.07465 0.08092 0.08549 0.08980 0.09050 0.09182 0.09645 0.09801 0.10518 0.11844 0.12024 0.15156 0.16164 0.16370 0.19551 0.25719 0.26044 0.26561 0.26671 0.26744 0.27911 0.28886 0.31770 0.32053 0.32076 0.32133 0.32258 0.32371 0.32403 0.32450 0.32454 0.32614 0.32646 0.32647 0.33224 0.33603 0.33909 0.42519 0.42756 RFO step: Lambda=-3.18456676D-06. 1 2 3 0.00121617 0.00000448 0.00000000 0.00000700 0.00000506 0.00000506 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.81304 2.81303 1.94482 2.81124 2.81124 1.95140 2.93029 2.93044 2.95258 2.09656 2.93029 2.93043 2.95258 2.09656 2.09389 2.09610 2.11779 2.09251 2.09252 2.11779 2.09141 2.09728 2.09728 2.09141 1.98990 1.95194 1.95194 1.96275 1.87876 1.87877 1.89603 1.89462 1.92074 1.97905 1.88020 1.89303 1.89604 1.89462 1.92074 1.97905 1.88021 1.89302 1.87990 1.92574 1.92968 1.92574 1.92968 1.87364 1.93350 1.95896 1.88843 1.88214 1.92450 1.87565 1.93349 1.88843 1.95896 1.92450 1.88215 1.87565 2.00086 1.88347 1.89352 1.92429 1.88645 1.87095 2.00087 1.89351 1.88347 1.88644 1.92429 1.87095 0.95223 -1.15279 3.06374 -3.09494 1.08323 -0.98342 -0.95223 -3.06374 1.15280 3.09494 0.98343 -1.08322 -0.84166 -2.99309 1.26842 1.22486 -0.92657 -2.94824 0.84166 -1.26842 2.99309 -1.22487 2.94824 0.92657 1.08614 -3.09404 -1.02402 -1.07317 1.02983 3.09985 3.14073 -1.03945 1.03057 -1.00874 1.14131 -3.09877 1.09926 -3.03388 -0.99077 -3.08893 -0.93888 1.10422 0.97236 3.10174 -1.14161 -1.13644 0.99294 3.03278 3.05906 -1.09474 0.94510 -1.08615 3.09403 1.02401 1.07316 -1.02984 -3.09986 -3.14075 1.03943 -1.03059 1.00875 3.09878 -1.14130 -1.09925 0.99078 3.03389 3.08895 -1.10421 0.93890 -0.97234 1.14162 -3.10173 1.13646 -3.03277 -0.99293 -3.05904 -0.94508 1.09476 -0.00061 -0.00061 -0.00043 -0.00003 -0.00003 -0.00003 -0.00008 -0.00008 -0.00020 -0.00001 -0.00008 -0.00008 -0.00020 -0.00001 0.00004 -0.00005 0.00007 0.00007 0.00007 0.00007 0.00003 0.00006 0.00006 0.00003 0.00021 -0.00006 -0.00006 -0.00001 0.00001 0.00001 -0.00005 0.00007 0.00001 -0.00001 0.00004 -0.00005 -0.00005 0.00007 0.00001 -0.00001 0.00004 -0.00005 -0.00009 0.00004 0.00003 0.00004 0.00003 -0.00005 -0.00001 0.00003 0.00007 0.00002 -0.00005 -0.00005 -0.00001 0.00007 0.00003 -0.00005 0.00002 -0.00005 -0.00004 -0.00006 0.00000 0.00005 0.00008 -0.00003 -0.00004 0.00000 -0.00006 0.00008 0.00005 -0.00003 0.00003 0.00000 0.00000 0.00006 0.00003 0.00004 -0.00003 0.00000 0.00000 -0.00006 -0.00004 -0.00003 -0.00001 -0.00001 0.00006 0.00000 0.00000 0.00007 0.00001 -0.00006 0.00001 0.00000 -0.00007 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00007 -0.00001 0.00008 0.00012 0.00003 0.00003 0.00007 -0.00001 0.00005 -0.00002 0.00001 0.00007 0.00000 0.00004 0.00006 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00007 -0.00008 -0.00003 -0.00012 -0.00003 0.00001 -0.00007 -0.00005 -0.00001 0.00002 -0.00007 -0.00004 0.00000 -0.00006 -0.00003 0.00000 -0.00108 -0.00108 -0.00069 0.00019 0.00019 0.00032 -0.00013 -0.00005 -0.00011 0.00034 -0.00013 -0.00005 -0.00011 0.00034 -0.00033 -0.00036 -0.00004 0.00012 0.00012 -0.00004 0.00015 0.00011 0.00011 0.00015 0.00047 0.00177 0.00177 0.00027 -0.00013 -0.00013 -0.00039 -0.00009 0.00001 0.00032 0.00040 -0.00025 -0.00039 -0.00009 0.00001 0.00033 0.00040 -0.00025 0.00033 -0.00015 0.00010 -0.00015 0.00010 -0.00024 0.00036 0.00002 0.00076 -0.00107 0.00021 -0.00029 0.00036 0.00076 0.00002 0.00021 -0.00107 -0.00029 0.00046 -0.00012 0.00045 0.00000 -0.00070 -0.00011 0.00046 0.00045 -0.00012 -0.00070 0.00000 -0.00011 -0.00054 0.00057 0.00043 0.00384 0.00494 0.00480 0.00053 -0.00043 -0.00057 -0.00384 -0.00481 -0.00495 0.00153 0.00130 0.00126 0.00144 0.00121 0.00118 -0.00153 -0.00126 -0.00130 -0.00144 -0.00118 -0.00121 -0.00001 -0.00007 -0.00040 -0.00010 -0.00017 -0.00050 0.00025 0.00019 -0.00014 0.00051 0.00005 -0.00081 0.00032 -0.00013 -0.00099 0.00048 0.00003 -0.00083 -0.00082 -0.00064 -0.00118 -0.00047 -0.00029 -0.00083 -0.00100 -0.00082 -0.00136 0.00001 0.00007 0.00040 0.00010 0.00016 0.00050 -0.00025 -0.00019 0.00014 -0.00050 0.00081 -0.00005 -0.00032 0.00099 0.00014 -0.00048 0.00084 -0.00002 0.00082 0.00118 0.00064 0.00047 0.00083 0.00029 0.00100 0.00137 0.00082 -0.00232 -0.00232 -0.00094 -0.00002 -0.00002 -0.00024 -0.00019 -0.00020 -0.00072 -0.00021 -0.00019 -0.00020 -0.00072 -0.00021 0.00031 0.00000 0.00037 0.00016 0.00016 0.00037 0.00004 0.00016 0.00016 0.00004 0.00210 0.00102 0.00102 -0.00003 0.00074 0.00074 0.00018 0.00014 0.00013 -0.00016 -0.00012 -0.00016 0.00018 0.00014 0.00013 -0.00016 -0.00012 -0.00016 -0.00026 0.00039 0.00005 0.00039 0.00005 -0.00060 -0.00042 0.00153 -0.00021 0.00064 -0.00066 -0.00092 -0.00042 -0.00021 0.00153 -0.00066 0.00064 -0.00092 -0.00040 -0.00066 -0.00041 0.00028 0.00140 -0.00022 -0.00040 -0.00041 -0.00066 0.00140 0.00028 -0.00022 -0.00076 -0.00232 -0.00196 0.00337 0.00180 0.00216 0.00076 0.00196 0.00232 -0.00337 -0.00216 -0.00180 -0.00071 -0.00029 0.00053 0.00066 0.00107 0.00189 0.00071 -0.00052 0.00029 -0.00066 -0.00189 -0.00107 -0.00013 0.00042 -0.00005 -0.00013 0.00042 -0.00005 -0.00009 0.00045 -0.00002 0.00100 0.00305 0.00196 0.00120 0.00325 0.00216 0.00081 0.00287 0.00177 0.00045 -0.00049 0.00021 0.00023 -0.00071 -0.00001 0.00060 -0.00034 0.00036 0.00013 -0.00041 0.00005 0.00013 -0.00041 0.00005 0.00009 -0.00045 0.00002 -0.00100 -0.00196 -0.00306 -0.00120 -0.00216 -0.00325 -0.00081 -0.00177 -0.00287 -0.00045 -0.00021 0.00049 -0.00023 0.00000 0.00071 -0.00060 -0.00036 0.00034 -0.00339 -0.00339 -0.00163 0.00017 0.00017 0.00008 -0.00033 -0.00025 -0.00082 0.00013 -0.00033 -0.00025 -0.00082 0.00013 -0.00002 -0.00036 0.00033 0.00028 0.00028 0.00033 0.00018 0.00027 0.00027 0.00018 0.00255 0.00276 0.00276 0.00023 0.00061 0.00061 -0.00022 0.00005 0.00014 0.00016 0.00028 -0.00041 -0.00022 0.00005 0.00014 0.00016 0.00028 -0.00041 0.00007 0.00024 0.00015 0.00024 0.00015 -0.00084 -0.00006 0.00155 0.00055 -0.00043 -0.00045 -0.00122 -0.00006 0.00055 0.00155 -0.00045 -0.00043 -0.00122 0.00005 -0.00077 0.00004 0.00028 0.00070 -0.00033 0.00005 0.00004 -0.00077 0.00070 0.00028 -0.00033 -0.00130 -0.00177 -0.00154 0.00721 0.00675 0.00697 0.00130 0.00154 0.00176 -0.00722 -0.00698 -0.00675 0.00082 0.00101 0.00179 0.00210 0.00229 0.00306 -0.00082 -0.00179 -0.00101 -0.00210 -0.00306 -0.00229 -0.00014 0.00034 -0.00045 -0.00023 0.00025 -0.00054 0.00016 0.00064 -0.00016 0.00150 0.00310 0.00115 0.00152 0.00312 0.00117 0.00130 0.00290 0.00094 -0.00037 -0.00113 -0.00097 -0.00023 -0.00100 -0.00083 -0.00041 -0.00117 -0.00100 0.00014 -0.00034 0.00045 0.00023 -0.00025 0.00054 -0.00016 -0.00064 0.00016 -0.00150 -0.00115 -0.00310 -0.00152 -0.00116 -0.00312 -0.00129 -0.00094 -0.00289 0.00037 0.00097 0.00113 0.00023 0.00083 0.00100 0.00041 0.00100 0.00117 2.80965 2.80964 1.94319 2.81140 2.81140 1.95148 2.92996 2.93019 2.95176 2.09669 2.92996 2.93018 2.95176 2.09669 2.09387 2.09574 2.11812 2.09280 2.09280 2.11812 2.09159 2.09755 2.09755 2.09159 1.99245 1.95470 1.95470 1.96298 1.87937 1.87938 1.89582 1.89467 1.92088 1.97921 1.88048 1.89261 1.89582 1.89467 1.92088 1.97921 1.88049 1.89261 1.87997 1.92598 1.92983 1.92598 1.92983 1.87280 1.93344 1.96051 1.88898 1.88171 1.92405 1.87443 1.93343 1.88898 1.96051 1.92405 1.88172 1.87443 2.00092 1.88270 1.89355 1.92457 1.88715 1.87062 2.00092 1.89355 1.88270 1.88715 1.92457 1.87062 0.95092 -1.15456 3.06220 -3.08772 1.08998 -0.97645 -0.95093 -3.06220 1.15456 3.08772 0.97645 -1.08998 -0.84084 -2.99208 1.27021 1.22696 -0.92428 -2.94518 0.84083 -1.27021 2.99208 -1.22696 2.94518 0.92428 1.08600 -3.09370 -1.02447 -1.07341 1.03008 3.09931 3.14089 -1.03881 1.03042 -1.00723 1.14441 -3.09762 1.10078 -3.03076 -0.98961 -3.08764 -0.93599 1.10516 0.97199 3.10061 -1.14257 -1.13667 0.99195 3.03195 3.05866 -1.09591 0.94409 -1.08601 3.09369 1.02446 1.07339 -1.03009 -3.09932 -3.14091 1.03879 -1.03043 1.00725 3.09763 -1.14440 -1.10077 0.98962 3.03077 3.08765 -1.10515 0.93600 -0.97197 1.14259 -3.10060 1.13669 -3.03193 -0.99193 -3.05864 -0.94408 1.09592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000611 0.000095 0.007403 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.392623e-06 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 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 6 7 22 8 9 23 5 6 8 10 5 7 9 11 12 13 14 15 16 17 18 19 20 21 1.4886 1.4886 1.0292 1.4876 1.4876 1.0326 1.5506 1.5507 1.5624 1.1094 1.5506 1.5507 1.5624 1.1094 1.108 1.1092 1.1207 1.1073 1.1073 1.1207 1.1067 1.1098 1.1098 1.1067 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 6 6 7 8 8 9 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 12 1 1 1 3 3 14 1 1 1 4 4 16 2 2 2 3 3 18 2 2 2 4 4 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 7 22 22 9 23 23 6 8 10 8 10 10 7 9 11 9 11 11 4 12 13 12 13 13 3 14 15 14 15 15 4 16 17 16 17 17 3 18 19 18 19 19 4 20 21 20 21 21 114.0128 111.8379 111.838 112.4573 107.6452 107.6455 108.6348 108.5539 110.0504 113.3913 107.7276 108.4624 108.6351 108.5538 110.0504 113.3911 107.7279 108.4622 107.7105 110.3366 110.5627 110.3367 110.5625 107.3518 110.7814 112.24 108.199 107.8388 110.266 107.4667 110.781 108.1991 112.24 110.2657 107.8394 107.4667 114.6409 107.9152 108.4904 110.2536 108.0856 107.1974 114.6414 108.4902 107.9151 108.0852 110.2536 107.1974 -DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 7 7 7 22 22 22 6 6 6 22 22 22 9 9 9 23 23 23 8 8 8 23 23 23 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 14 15 3 14 15 4 16 17 4 16 17 3 18 19 3 18 19 4 20 21 4 20 21 4 12 13 4 12 13 4 12 13 1 14 15 1 14 15 1 14 15 2 18 19 2 18 19 2 18 19 3 12 13 3 12 13 3 12 13 1 16 17 1 16 17 1 16 17 2 20 21 2 20 21 2 20 54.5585 -66.05 175.5395 -177.3269 62.0646 -56.3459 -54.5587 -175.5391 66.0503 177.3268 56.3463 -62.0642 -48.2237 -171.4916 72.6751 70.1795 -53.0884 -168.9217 48.2233 -72.6752 171.4916 -70.1796 168.9219 53.0887 62.2311 -177.2755 -58.672 -61.4884 59.005 177.6085 179.9506 -59.556 59.0474 -57.7964 65.3921 -177.5465 62.983 -173.8284 -56.7671 -176.9827 -53.7941 63.2672 55.7121 177.7165 -65.4093 -65.113 56.8915 173.7656 175.2715 -62.724 54.1501 -62.2316 177.275 58.6716 61.4877 -59.0057 -177.6091 -179.9516 59.555 -59.0484 57.7971 177.5468 -65.3917 -62.9823 56.7675 173.829 176.9837 -63.2666 53.7949 -55.711 65.4101 -177.7159 65.1142 -173.7646 -56.8907 -175.2702 -54.1491 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 112.0883 AuxInfo=1/0/N:5,6,8,7,9,3,4,1,2/E:(2,3,4,5)(6,7)(8,9)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949617 0.000000 2.531015 2.559933 0.000000 2.531015 2.559933 2.488354 0.000000 2.940370 2.978529 1.538834 1.538834 0.000000 1.496749 3.152052 1.544895 2.939837 2.514032 0.000000 1.496750 3.152052 2.939837 1.544895 2.514032 2.514088 0.000000 3.117010 1.490883 1.549778 2.924097 2.514748 2.574736 3.583488 0.000000 3.117010 1.490884 2.924098 1.549778 2.514748 3.583488 2.574735 2.470924 0.000000 3.467856 3.489566 1.115005 3.466757 2.182789 2.166312 3.947088 2.175488 3.928414 0.000000 3.467857 3.489566 3.466757 1.115005 2.182789 3.947089 2.166312 3.928414 2.175488 4.330238 0.000000 3.979112 3.299459 2.186754 2.186754 1.104716 3.484469 3.484468 2.758695 2.758695 2.516911 2.516911 0.000000 3.265935 4.016937 2.189563 2.189563 1.103601 2.757632 2.757631 3.487972 3.487972 2.523347 2.523347 1.765802 0.000000 2.179223 4.194064 2.173519 3.468053 2.823259 1.111379 2.934943 3.513700 4.426977 2.411920 4.304231 3.800069 2.616567 0.000000 2.099535 3.429885 2.186820 3.894324 3.481657 1.113255 3.424952 2.762252 4.235667 2.547856 4.955915 4.340194 3.804848 1.787918 0.000000 2.099536 3.429887 3.894325 2.186820 3.481657 3.424953 1.113256 4.235668 2.762253 4.955915 2.547856 4.340194 3.804848 3.929864 4.172870 0.000000 2.179224 4.194064 3.468053 2.173520 2.823259 2.934944 1.111379 4.426978 3.513699 4.304231 2.411920 3.800069 2.616567 2.934953 3.929864 1.787917 0.000000 3.468422 2.114447 2.197048 3.910234 3.487331 2.803759 4.293272 1.109868 3.409023 2.536200 4.963859 3.789395 4.350847 3.760488 2.529129 4.893097 5.146069 0.000000 4.141486 2.115386 2.184035 3.391495 2.791463 3.522073 4.382563 1.111870 2.814486 2.458147 4.214016 2.576007 3.783993 4.327307 3.755502 5.039195 5.163922 1.781843 0.000000 4.141487 2.115386 3.391496 2.184035 2.791464 4.382563 3.522073 2.814487 1.111870 4.214016 2.458146 2.576008 3.783993 5.163923 5.039195 3.755503 4.327307 3.814566 2.705497 0.000000 3.468422 2.114447 3.910235 2.197048 3.487332 4.293272 2.803759 3.409023 1.109869 4.963859 2.536201 3.789395 4.350847 5.146069 4.893095 2.529129 3.760488 4.204754 3.814566 1.781843 0.000000 1.027152 3.911236 3.400552 3.400551 3.811850 2.067606 2.067606 4.074362 4.074362 4.207659 4.207659 4.891146 3.927292 2.385169 2.436411 2.436412 2.385169 4.284900 5.122983 5.122983 4.284899 0.000000 2.389786 1.033379 2.849422 2.849421 3.437443 2.899320 2.899320 2.063278 2.063278 3.835592 3.835591 4.009170 4.343572 3.984028 3.028483 3.028484 3.984028 2.334901 2.958557 2.958556 2.334899 3.221173 0.000000 2.1110674 1.8975785 1.5759952 -9.90257 -9.89509 -9.89509 -9.88598 -0.83102 -0.79648 -0.70932 -0.69728 -0.61470 -0.57500 -0.55268 -0.53036 -0.46623 -0.44918 -0.41784 -0.40372 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1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|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 1.15945 0.83092 0.83863 0.77538 1.06839 0.88679 1.06320 0.29292 0.06741 0.32808 1.15944 0.83089 0.84594 0.73264 1.18903 0.87799 0.95535 0.40067 0.03389 0.19347 1.17432 0.81415 0.72323 0.55441 0.85720 0.88959 0.87327 -0.00031 0.12127 0.04947 1.17432 0.81415 0.72323 0.55441 0.85720 0.88959 0.87326 -0.00031 0.12129 0.04945 1.17427 0.81420 0.72121 0.63119 0.92185 0.86320 0.88340 0.26345 0.04727 0.15084 1.17435 0.81423 0.72935 0.64180 0.90482 0.82606 0.88939 0.17876 0.12213 0.17351 1.17435 0.81423 0.72935 0.64180 0.90483 0.82603 0.88941 0.17877 0.12210 0.17353 1.17435 0.81422 0.72918 0.63945 0.89551 0.84139 0.88672 0.17158 0.13933 0.20802 1.17435 0.81422 0.72918 0.63945 0.89550 0.84138 0.88674 0.17159 0.13930 0.20803 0.51385 0.29586 0.51385 0.29586 0.51587 0.26538 0.51704 0.27449 0.51716 0.28837 0.51500 0.27283 0.51500 0.27283 0.51716 0.28837 0.51569 0.26911 0.51488 0.27735 0.51487 0.27735 0.51569 0.26911 0.51213 0.22180 0.50000 0.21019 -2.5492 0.0006 1.3708 2.8944 -57.8419 -53.2321 -57.5777 0.0009 4.5038 -0.0008 -1.6247 2.9851 -1.3605 0.0009 4.5038 -0.0008 -21.0353 -0.0012 -1.8511 2.2382 0.0061 5.0793 -3.8120 0.0005 -3.8300 -0.0019 -550.6351 -485.3701 -329.9424 0.0049 41.3504 0.0091 -0.0064 5.0913 -0.0055 -173.3475 -148.1730 -129.4871 -0.0127 -0.6540 0.0043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:5,6,8,7,9,3,4,1,2/E:(2,3,4,5)(6,7)(8,9)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902114 0.000000 2.501741 2.567581 0.000000 2.501730 2.567591 2.504380 0.000000 2.922955 2.985172 1.550643 1.550643 0.000000 1.488595 3.172531 1.550721 2.942497 2.519116 0.000000 1.488593 3.172549 2.942507 1.550717 2.519118 2.497061 0.000000 3.076651 1.487642 1.562437 2.938568 2.527360 2.601880 3.598012 0.000000 3.076628 1.487642 2.938559 1.562441 2.527360 3.597989 2.601876 2.473243 0.000000 3.439707 3.491893 1.109450 3.481420 2.194314 2.164103 3.942200 2.184031 3.940052 0.000000 3.439701 3.491898 3.481420 1.109449 2.194314 3.942196 2.164103 3.940053 2.184031 4.348146 0.000000 3.953849 3.290649 2.196928 2.196931 1.108040 3.492778 3.492779 2.758157 2.758164 2.536264 2.536260 0.000000 3.264706 4.027698 2.200697 2.200695 1.109209 2.753853 2.753850 3.505346 3.505346 2.537041 2.537044 1.786391 0.000000 2.175932 4.199061 2.173808 3.407700 2.775143 1.120689 2.850055 3.543774 4.399958 2.429847 4.226289 3.766870 2.543850 0.000000 2.114631 3.512572 2.195548 3.922656 3.491638 1.107311 3.429594 2.833470 4.296965 2.524002 4.971610 4.355147 3.786234 1.796393 0.000000 2.114631 3.512593 3.922666 2.195541 3.491637 3.429595 1.107311 4.296991 2.833464 4.971615 2.523995 4.355145 3.786229 3.850998 4.219352 0.000000 2.175931 4.199077 3.407711 2.173812 2.775149 2.850057 1.120688 4.399978 3.543776 4.226290 2.429861 3.766876 2.543852 2.749984 3.850997 1.796393 0.000000 3.432685 2.109696 2.205279 3.921024 3.498275 2.837103 4.304610 1.106725 3.406653 2.541610 4.970856 3.787806 4.367085 3.822142 2.618633 4.956452 5.113790 0.000000 4.093373 2.119445 2.179349 3.396516 2.783008 3.533794 4.388013 1.109832 2.816754 2.453570 4.219384 2.553653 3.780312 4.335017 3.808507 5.093033 5.122965 1.784064 0.000000 4.093355 2.119442 3.396511 2.179348 2.783010 4.387997 3.533787 2.816751 1.109833 4.219391 2.453557 2.553661 3.780314 5.122951 5.093017 3.808493 4.335018 3.815337 2.709950 0.000000 3.432652 2.109696 3.921013 2.205283 3.498276 4.304580 2.837094 3.406653 1.106725 4.970852 2.541616 3.787815 4.367086 5.113765 4.956415 2.618620 3.822142 4.197097 3.815340 1.784065 0.000000 1.029156 3.782666 3.412613 3.412604 3.876867 2.101149 2.101148 3.998664 3.998643 4.237824 4.237822 4.939635 4.055803 2.515926 2.412794 2.412797 2.515923 4.181891 5.054557 5.054539 4.181858 0.000000 2.326457 1.032634 2.837287 2.837304 3.427189 2.900340 2.900368 2.052003 2.052007 3.818222 3.818240 3.988919 4.334827 3.976207 3.102732 3.102774 3.976230 2.327413 2.956845 2.956847 2.327420 3.035241 0.000000 2.1079298 1.8962009 1.5791446 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3366 LenP2D= 12584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.40D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -383.916649586541 -383.951197684876 -0.034548098336 -384.093846528941 -0.142648844065 -384.094482939463 -0.000636410522 -384.096438773096 -0.001955833633 -384.096483365753 -0.000044592657 -384.096486905272 -0.000003539520 -384.096264921430 0.000221983843 -384.096265588874 -0.000000667444 -384.096265577882 0.000000010993 -384.096265607532 -0.000000029651 -384.096265608539 -0.000000001007 -384.096265608570 -0.000000000031 -384.096265608580 -0.000000000009 -384.096265608577 0.000000000003 -384.096265609 15 3.821400007499e+02 -1.906226881531e+03 6.333433293165e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25718518. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00292719e+00 2.19038413e-04 5.39315512e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003052003 -0.000002234 0.009683884 -0.002352510 -0.000000102 0.000505263 -0.001196630 0.005683218 0.001629052 -0.001202582 -0.005683538 0.001627972 0.000317457 -0.000000206 0.004268499 0.000304220 0.005240778 -0.008224676 0.000301548 -0.005239315 -0.008224592 0.007002847 0.001098436 -0.004381282 0.007002164 -0.001101265 -0.004383215 -0.000707703 -0.002088594 -0.002861322 -0.000706582 0.002089672 -0.002861172 0.002662887 -0.000000437 0.000286803 -0.003682709 0.000000732 0.001053158 -0.002595981 -0.000486531 0.003922804 -0.000367213 -0.000271587 0.003458016 -0.000366675 0.000271494 0.003458270 -0.002596011 0.000486918 0.003922726 -0.000248330 -0.001616547 0.000896939 -0.001592287 -0.000184846 0.000474141 -0.001592215 0.000185700 0.000474721 -0.000247291 0.001616889 0.000897244 -0.001206264 0.000000809 -0.006189318 0.000017856 0.000000556 0.000566083 0.009683884 0.003182643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -384.098544002938 -384.098587261296 -0.000043258357 -384.098585140768 0.000002120528 -384.098589872378 -0.000004731611 -384.098589899059 -0.000000026680 -384.098589907198 -0.000000008140 -384.098589907364 -0.000000000166 -384.098589907377 -0.000000000013 -384.098589907379 -0.000000000001 -384.098589907 9 3.820692937514e+02 -1.905718172980e+03 6.331638199445e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25718586. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 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 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 -13.980263 -13.952872 -9.916502 -9.916490 -9.901647 -9.901636 -9.893809 -9.893802 -9.886306 -0.830272 -0.795140 -0.704888 -0.694052 -0.614101 -0.571700 -0.551606 -0.528612 -0.465138 -0.453857 -0.416423 -0.400611 -0.389034 -0.378847 -0.364135 -0.361619 -0.357571 -0.319313 -0.309330 -0.308573 -0.286645 -0.286550 -0.259820 -0.255830 -0.180428 -0.137417 0.062149 0.094205 0.103050 0.106632 0.115731 0.119475 0.126602 0.136724 0.138519 0.154181 0.171220 0.173513 0.176248 0.182348 0.187063 0.187874 0.202078 0.210387 0.215012 0.226543 0.238776 0.243090 0.261354 0.268663 0.287114 0.316097 0.323936 0.328093 0.346460 0.351267 0.359594 0.384841 0.388656 0.410441 0.418407 0.443399 0.459450 0.469277 0.479511 0.486514 0.498509 0.515815 0.561573 0.583942 0.612686 0.624940 0.652010 0.723018 0.812607 0.814190 0.848411 0.892766 0.897495 0.923885 0.940308 1.011556 1.020817 1.026527 1.039163 1.066749 1.085459 1.099551 1.128086 1.138093 1.163388 1.175458 1.205452 1.206002 1.280652 1.322508 1.377332 1.479737 1.500597 1.628428 22.461302 22.557961 22.591258 22.639604 22.658704 22.682337 22.686537 31.495399 31.545878 22.049729 22.048797 15.958509 15.959805 15.958121 15.959401 15.958100 15.958933 15.957502 1.601573 1.793742 1.539833 1.426138 1.489993 1.457386 1.448742 1.423370 1.110938 1.199003 1.130415 1.057937 1.265827 1.091827 1.174329 1.280775 1.227652 1.258168 1.256595 1.307880 1.287133 1.258328 1.352624 1.376446 1.638698 1.770398 1.181132 1.154918 1.291550 1.047042 1.205214 1.242468 1.062593 1.250753 1.249018 1.258011 1.426315 1.614196 1.511436 1.280811 1.218403 0.884997 1.530048 1.314064 1.545589 1.318983 1.739340 1.415980 1.527348 1.315997 1.061114 1.563745 1.237914 1.616940 1.581630 2.154789 1.620770 2.019470 2.460780 1.879356 2.002758 2.687347 2.272286 2.090287 2.142070 2.108040 1.941083 2.206005 1.669050 2.013139 2.118504 1.991899 1.970409 2.314147 2.032118 2.450177 2.924094 2.297434 2.967296 2.976717 3.103581 3.162516 2.767953 3.126246 3.106823 2.832968 2.868728 2.602057 2.825431 2.707588 2.657137 2.734514 2.666645 2.844203 2.954692 2.746220 2.813544 3.514682 3.006375 3.825763 57.415404 57.414349 57.393828 57.399698 57.402569 57.367530 57.387603 80.074493 80.072073 3.820692937514D+02 PT526.700S 2017-10-18T18:45:23.000+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 N N C C C C C C C H H H H H H H H H H H H H H -0.311179 -0.219326 -0.056591 -0.056591 -0.470889 -0.454416 -0.454417 -0.499752 -0.499752 0.190292 0.190292 0.218742 0.208474 0.194470 0.212170 0.212170 0.194471 0.215199 0.207775 0.207775 0.215200 0.266070 0.289810 0.00000 -9.90164 -9.89381 -9.89380 -9.88631 -0.83027 -0.79514 -0.70489 -0.69405 -0.61410 -0.57170 -0.55161 -0.52861 -0.46514 -0.45386 -0.41642 -0.40061 -0.38903 -0.37885 -0.36414 -0.36162 -0.35757 -0.31931 -0.30933 -0.30857 -0.28665 -0.28655 -0.25982 -0.25583 -0.18043 -0.13742 0.06215 0.09421 0.10305 0.10663 0.11573 0.11947 0.12660 0.13672 0.13852 0.15418 0.17122 0.17351 0.17625 0.18235 0.18706 0.18787 0.20208 0.21039 0.21501 0.22654 0.23878 0.24309 0.26135 0.26866 0.28711 0.31610 0.32394 0.32809 0.34646 0.35127 0.35959 0.38484 0.38866 0.41044 0.41841 0.44340 0.45945 0.46928 0.47951 0.48651 0.49851 0.51581 0.56157 0.58394 0.61269 0.62494 0.65201 0.72302 0.81261 0.81419 0.84841 0.89277 0.89749 0.92388 0.94031 1.01156 1.02082 1.02653 1.03916 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|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 1.15937 0.83105 0.83059 0.76264 1.11906 0.89247 1.02719 0.36267 0.06893 0.26794 1.15943 0.83089 0.84597 0.72955 1.18841 0.87835 0.95895 0.39164 0.03014 0.19598 1.17434 0.81415 0.72307 0.55817 0.85317 0.88708 0.87057 -0.00027 0.12349 0.05194 1.17434 0.81415 0.72307 0.55817 0.85317 0.88709 0.87056 -0.00027 0.12351 0.05192 1.17430 0.81420 0.72086 0.63628 0.91830 0.85820 0.87859 0.27119 0.05091 0.15225 1.17436 0.81424 0.72965 0.64168 0.90209 0.82957 0.88589 0.16999 0.11787 0.17789 1.17436 0.81424 0.72965 0.64168 0.90210 0.82955 0.88591 0.17000 0.11784 0.17791 1.17435 0.81423 0.72959 0.63882 0.89209 0.84236 0.88781 0.17100 0.13775 0.20691 1.17435 0.81423 0.72959 0.63882 0.89209 0.84235 0.88783 0.17101 0.13772 0.20692 0.51614 0.29492 0.51614 0.29492 0.51475 0.26967 0.51481 0.27858 0.51317 0.30070 0.51684 0.26944 0.51684 0.26944 0.51317 0.30069 0.51693 0.26981 0.51573 0.27771 0.51573 0.27771 0.51693 0.26981 0.50781 0.22483 0.49961 0.21317 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 N N C C C C C C C H H H H H H H H H H H H H H -0.321914 -0.209304 -0.055706 -0.055706 -0.475078 -0.443231 -0.443233 -0.494913 -0.494910 0.188945 0.188945 0.215575 0.206610 0.186132 0.213719 0.213719 0.186133 0.213257 0.206560 0.206559 0.213257 0.267361 0.287222 0.00000 -1.01834920e+00 2.39336303e-04 3.93059013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5884 0.0006 0.9991 2.7745 -58.5453 -53.1228 -56.7921 0.0010 5.3274 -0.0011 -2.3919 3.0306 -0.6387 0.0010 5.3274 -0.0011 -18.2756 -0.0007 -4.8049 1.7949 0.0052 4.4987 -6.3085 0.0014 -4.3056 -0.0017 -563.2266 -481.2280 -328.3994 0.0069 43.4499 0.0085 -0.0073 12.9465 -0.0079 -173.2564 -145.2149 -129.9164 -0.0126 0.9769 0.0027 0 -384.0985899 4.036E-9 2.092E-4 -1.778318,2.2531477,-0.4748297,0.0007642,3.9608076,-0.0008459 C01 [X(C7H14N2)] -1.0183492 0.0002393 0.393059 @ -0.000276632 0.000000271 0.000761812 -0.000124982 -0.000000055 -0.000072307 0.000071202 -0.000113972 -0.000157642 0.000071207 0.000113891 -0.000157624 -0.000060862 0.000000076 -0.000174686 0.000046066 -0.000772365 -0.000432431 0.000046415 0.000772210 -0.000432321 -0.000259682 0.000063576 0.000302160 -0.000259705 -0.000063570 0.000302158 0.000011370 -0.000002717 -0.000012023 0.000011289 0.000002678 -0.000012018 -0.000013975 0.000000047 0.000088029 0.000071352 -0.000000016 0.000017414 -0.000045880 0.000160611 0.000024422 -0.000011124 0.000090687 -0.000005743 -0.000011378 -0.000090420 -0.000005735 -0.000046048 -0.000160543 0.000024571 0.000035938 -0.000004125 -0.000051545 0.000109299 0.000010598 -0.000041384 0.000109181 -0.000010784 -0.000041325 0.000035774 0.000004033 -0.000051493 0.000411962 -0.000000089 0.000157374 0.000079214 -0.000000022 -0.000029665 112.0883 AuxInfo=1/0/N:5,6,8,7,9,3,4,1,2/E:(2,3,4,5)(6,7)(8,9)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000192720 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:5,6,8,7,9,3,4,1,2/E:(2,3,4,5)(6,7)(8,9)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32673.inp" -scrdir="/scratch/" chk=000192720-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 000192720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000800 0.000213 0.011827 0.002670 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.352011e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 506.3864368176 118 272 118 35 35 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 23 23 23 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 0 112.0883 AuxInfo=1/0/N:5,6,8,7,9,3,4,1,2/E:(2,3,4,5)(6,7)(8,9)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902114 0.000000 2.501741 2.567581 0.000000 2.501729 2.567590 2.504380 0.000000 2.922955 2.985173 1.550644 1.550643 0.000000 1.488595 3.172532 1.550721 2.942497 2.519116 0.000000 1.488593 3.172549 2.942508 1.550717 2.519117 2.497061 0.000000 3.076651 1.487643 1.562437 2.938568 2.527360 2.601880 3.598012 0.000000 3.076628 1.487642 2.938559 1.562440 2.527361 3.597989 2.601876 2.473243 0.000000 3.439707 3.491894 1.109449 3.481420 2.194314 2.164103 3.942200 2.184031 3.940052 0.000000 3.439701 3.491898 3.481420 1.109449 2.194313 3.942196 2.164102 3.940053 2.184031 4.348146 0.000000 3.953849 3.290649 2.196929 2.196931 1.108040 3.492779 3.492780 2.758158 2.758165 2.536265 2.536260 0.000000 3.264706 4.027699 2.200697 2.200695 1.109208 2.753853 2.753850 3.505346 3.505346 2.537041 2.537044 1.786391 0.000000 2.175933 4.199062 2.173808 3.407700 2.775143 1.120689 2.850056 3.543774 4.399959 2.429847 4.226290 3.766871 2.543850 0.000000 2.114631 3.512572 2.195547 3.922656 3.491638 1.107311 3.429594 2.833471 4.296965 2.524002 4.971610 4.355148 3.786234 1.796393 0.000000 2.114630 3.512593 3.922666 2.195541 3.491637 3.429594 1.107311 4.296990 2.833464 4.971614 2.523995 4.355145 3.786229 3.850998 4.219351 0.000000 2.175931 4.199077 3.407711 2.173812 2.775149 2.850058 1.120688 4.399979 3.543777 4.226290 2.429861 3.766876 2.543852 2.749985 3.850997 1.796393 0.000000 3.432686 2.109697 2.205278 3.921024 3.498276 2.837103 4.304611 1.106725 3.406653 2.541609 4.970856 3.787807 4.367085 3.822142 2.618633 4.956452 5.113791 0.000000 4.093373 2.119444 2.179349 3.396516 2.783009 3.533795 4.388013 1.109832 2.816753 2.453570 4.219384 2.553653 3.780312 4.335018 3.808507 5.093032 5.122966 1.784064 0.000000 4.093355 2.119442 3.396511 2.179348 2.783010 4.387997 3.533788 2.816750 1.109833 4.219391 2.453558 2.553661 3.780314 5.122951 5.093017 3.808493 4.335019 3.815337 2.709949 0.000000 3.432652 2.109696 3.921014 2.205283 3.498277 4.304580 2.837094 3.406653 1.106725 4.970852 2.541616 3.787815 4.367086 5.113766 4.956416 2.618620 3.822143 4.197098 3.815340 1.784066 0.000000 1.029156 3.782666 3.412614 3.412604 3.876867 2.101149 2.101148 3.998664 3.998643 4.237825 4.237821 4.939636 4.055803 2.515927 2.412794 2.412796 2.515924 4.181891 5.054557 5.054539 4.181857 0.000000 2.326456 1.032634 2.837287 2.837303 3.427189 2.900340 2.900368 2.052003 2.052007 3.818222 3.818240 3.988919 4.334827 3.976207 3.102732 3.102773 3.976230 2.327414 2.956845 2.956846 2.327419 3.035241 0.000000 C7H14N2 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 0 112.0883 AuxInfo=1/0/N:5,6,8,7,9,3,4,1,2/E:(2,3,4,5)(6,7)(8,9)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1079296 1.8962006 1.5791444 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= 3403 NPrTT= 16884 LenC2= 3366 LenP2D= 12584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.40D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -383.920465473134 -383.954372229229 -0.033906756095 -384.096232068113 -0.141859838885 -384.096859750320 -0.000627682207 -384.098920113866 -0.002060363545 -384.098960742112 -0.000040628246 -384.098964308454 -0.000003566342 -384.098586671608 0.000377636846 -384.098587396725 -0.000000725117 -384.098587398982 -0.000000002256 -384.098587414119 -0.000000015137 -384.098587415732 -0.000000001613 -384.098587415781 -0.000000000049 -384.098587415785 -0.000000000003 -384.098587415785 0.000000000000 -384.098587416 15 3.820693113686e+02 -1.905718133886e+03 6.331637982838e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25718786. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25723799. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 7.45D+01 2.39D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 4.14D+00 3.29D-01. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 7.52D-03 1.49D-02. 69 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 1.22D-06 1.42D-04. 32 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 7.41D-11 1.07D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 4.65D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 311 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.108 0.000 87.018 -1.534 0.000 77.399 126.746 0.001 137.410 -2.413 0.000 130.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.800S 2017-10-18T18:49:14.000+02:00 -13.98026 -13.95287 -9.91650 -9.91649 -9.90165 -9.90164 -9.89381 -9.89380 -9.88631 -0.83027 -0.79514 -0.70489 -0.69405 -0.61410 -0.57170 -0.55161 -0.52861 -0.46514 -0.45386 -0.41642 -0.40061 -0.38903 -0.37885 -0.36414 -0.36162 -0.35757 -0.31931 -0.30933 -0.30857 -0.28665 -0.28655 -0.25982 -0.25583 -0.18043 -0.13742 0.06215 0.09421 0.10305 0.10663 0.11573 0.11947 0.12660 0.13673 0.13852 0.15418 0.17122 0.17351 0.17625 0.18235 0.18706 0.18787 0.20208 0.21039 0.21501 0.22654 0.23877 0.24309 0.26135 0.26866 0.28712 0.31610 0.32394 0.32809 0.34646 0.35127 0.35959 0.38484 0.38866 0.41044 0.41841 0.44340 0.45945 0.46928 0.47951 0.48651 0.49852 0.51581 0.56158 0.58394 0.61269 0.62494 0.65201 0.72302 0.81261 0.81419 0.84841 0.89277 0.89750 0.92389 0.94031 1.01156 1.02081 1.02653 1.03916 1.06675 1.08546 1.09955 1.12808 1.13809 1.16339 1.17546 1.20545 1.20600 1.28065 1.32252 1.37733 1.47974 1.50060 1.62842 22.46130 22.55796 22.59126 22.63960 22.65870 22.68234 22.68654 31.49540 31.54588 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 N N C C C C C C C H H H H H H H H H H H H H H -0.321917 -0.209297 -0.055678 -0.055678 -0.475072 -0.443237 -0.443238 -0.494939 -0.494937 0.188942 0.188942 0.215562 0.206613 0.186133 0.213717 0.213717 0.186133 0.213261 0.206564 0.206563 0.213261 0.267362 0.287224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.054556 0.077928 0.133264 0.133264 -0.052898 -0.043388 -0.043388 -0.075114 -0.075112 0.00000 1.01323998e+00 -5.10258483e-05 4.06011163e-01 8.21075070e+01 3.42993974e-04 8.70177841e+01 -1.53403632e+00 8.62496255e-05 7.73991198e+01 -21.4722 -14.5006 -0.0005 -0.0003 0.0004 7.0321 172.5910 247.6001 255.8155 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 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