Gaussian 09 GINC-KIMIK2105 CBGUSER 000117976 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.099 0 1 AuxInfo=1/0/N:9,10,6,7,5,4,8,3,2,1/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-325.inp" -scrdir="/scratch/" chk=000117976.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117976 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 3 6 7 8 29 30 4 11 12 5 13 14 8 15 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 1.4581 1.464 1.464 1.4581 1.0195 1.0195 1.5286 1.0978 1.095 1.5322 1.0985 1.0942 1.5301 1.0979 1.0967 1.4937 1.0973 1.0931 1.4937 1.0974 1.0948 1.0954 1.0954 1.096 1.0946 1.0966 1.0959 1.0949 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 6 8 8 29 1 1 1 4 4 11 3 3 3 5 5 13 4 4 4 8 8 15 1 1 1 9 9 17 1 1 1 10 10 19 2 2 2 5 5 21 6 6 6 23 23 24 7 7 7 26 26 27 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 10 10 10 10 10 10 6 7 7 29 30 30 4 11 12 11 12 12 5 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 110.6128 110.6198 110.2846 109.5013 109.4924 105.8136 110.3436 111.5712 112.0588 109.3666 106.0012 107.2907 111.0498 107.687 113.3474 108.0476 111.6007 104.6989 113.5439 109.0511 110.3168 109.2132 107.8605 106.6187 110.6884 111.887 111.4552 110.2315 104.9486 107.361 110.6905 111.8767 110.6318 110.0018 105.921 107.502 112.352 108.7627 108.7795 109.8552 109.852 107.0888 112.2279 112.9139 109.7413 108.7834 106.8503 105.9629 112.3442 112.9291 109.6407 108.9008 106.7743 105.873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 29 29 29 30 30 30 1 1 1 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 11 12 4 11 12 9 17 18 9 17 18 10 19 20 10 19 20 5 21 22 5 21 22 5 13 14 5 13 14 5 13 14 8 15 16 8 15 16 8 15 16 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -60.0019 61.7939 -177.8715 177.4998 -60.7045 59.6301 177.3055 -59.3223 60.9028 -60.0006 63.3716 -176.4033 -57.3153 65.7541 -174.4136 179.995 -56.9357 62.8966 57.9007 -63.938 179.7471 -57.6955 -179.5341 64.1509 -59.6312 -177.7407 66.9358 177.2784 59.1689 -56.1546 61.9032 -56.2062 -171.5297 178.8654 -59.1133 57.6626 -63.2437 58.7775 175.5534 51.3411 173.3623 -69.8618 179.8864 -58.8989 58.6525 57.9552 179.1699 -63.2786 -57.5442 63.6705 -178.7781 -47.9115 75.4818 -166.5545 -172.2343 -48.841 69.1227 72.4535 -164.1532 -46.1895 -47.0941 76.5579 -165.6488 -171.2429 -47.591 70.2024 72.8672 -163.4809 -45.6875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4839 LenP2D= 16475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.02D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00271 0.00359 0.00381 0.00621 0.00687 0.00915 0.00938 0.00987 0.02699 0.02885 0.03499 0.03506 0.03863 0.04559 0.04645 0.04788 0.04836 0.04890 0.05361 0.05665 0.05753 0.05798 0.05801 0.05915 0.05958 0.06012 0.08327 0.08552 0.09571 0.09672 0.09844 0.09974 0.11878 0.12263 0.12976 0.13068 0.13220 0.13486 0.14842 0.15778 0.16003 0.16004 0.16018 0.16062 0.16291 0.16856 0.19493 0.19770 0.20951 0.22046 0.22336 0.23984 0.24887 0.27719 0.29356 0.30055 0.30546 0.33146 0.33328 0.33841 0.33894 0.33919 0.33970 0.34044 0.34067 0.34089 0.34132 0.34148 0.34183 0.34228 0.34249 0.34315 0.34376 0.34409 0.34558 0.34911 0.36192 0.37700 0.38246 0.40617 0.41864 0.44425 0.44524 RFO step: Lambda=-6.16456863D-08. 1 2 3 0.00220300 0.00000215 0.00000000 0.00000167 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.81379 2.81323 2.81198 2.79665 1.93916 1.93893 2.92254 2.11675 2.09068 2.91809 2.09806 2.09674 2.93217 2.10006 2.09365 2.91201 2.11785 2.08929 2.91209 2.11791 2.08878 2.09413 2.09420 2.08610 2.08862 2.09050 2.08627 2.08860 2.09057 1.95771 1.96814 1.96456 1.97703 1.97969 1.93597 1.97453 1.93838 1.88647 1.91309 1.88990 1.85687 1.97362 1.89232 1.91510 1.91905 1.90710 1.85274 1.97509 1.91120 1.89324 1.90253 1.91646 1.86193 1.97392 1.94250 1.87985 1.91658 1.89191 1.85408 1.97265 1.94308 1.88128 1.91580 1.89081 1.85538 2.02035 1.88238 1.88158 1.90563 1.91375 1.85272 1.92049 1.95567 1.92798 1.88249 1.89840 1.87708 1.92036 1.95502 1.92798 1.88185 1.89863 1.87831 -1.38809 0.77183 2.80255 2.65518 -1.46808 0.56263 2.70719 -1.40872 0.61699 -1.33419 0.83308 2.85879 -1.32684 0.83888 2.86732 2.72000 -1.39746 0.63098 1.09617 -1.04354 -3.03727 -1.13077 3.01270 1.01897 -1.13057 3.01977 1.00341 2.97887 0.84602 -1.17034 0.96001 -1.17283 3.09399 3.05803 -1.09888 0.92685 -1.10733 1.01895 3.04467 0.91959 3.04587 -1.21159 -3.13546 -1.00809 1.01499 1.01659 -3.13922 -1.11615 -1.01731 1.11006 3.13313 -1.01223 1.08206 -3.10857 3.08958 -1.09931 0.99324 1.07104 -3.11785 -1.02530 -1.01505 1.07793 -3.11157 3.08754 -1.10267 0.99102 1.06848 -3.12172 -1.02804 0.00005 -0.00002 0.00004 0.00000 0.00003 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00007 0.00007 -0.00002 0.00007 0.00007 0.00008 -0.00007 0.00005 0.00002 0.00003 -0.00003 0.00010 0.00002 0.00003 -0.00005 -0.00003 0.00002 -0.00004 -0.00004 0.00004 0.00001 0.00000 0.00001 0.00007 0.00005 0.00003 0.00003 0.00005 -0.00008 0.00008 0.00001 -0.00008 -0.00005 -0.00022 -0.00016 -0.00007 0.00015 0.00003 0.00004 0.00001 -0.00022 0.00021 -0.00013 -0.00008 0.00010 0.00015 0.00023 -0.00014 0.00002 -0.00011 -0.00016 0.00015 -0.00008 0.00002 -0.00008 0.00004 -0.00003 0.00015 -0.00011 -0.00003 0.00016 -0.00008 0.00006 0.00001 -0.00009 0.00005 0.00001 -0.00003 0.00004 0.00004 0.00002 0.00016 0.00006 0.00000 -0.00012 -0.00013 0.00006 -0.00016 0.00019 -0.00001 -0.00009 0.00000 -0.00086 -0.00098 -0.00091 -0.00087 -0.00099 -0.00093 0.00081 0.00082 0.00096 0.00087 0.00087 0.00102 0.00063 0.00041 0.00051 0.00066 0.00044 0.00054 -0.00043 -0.00037 -0.00044 -0.00003 0.00004 -0.00003 -0.00118 -0.00108 -0.00131 -0.00101 -0.00091 -0.00113 -0.00106 -0.00096 -0.00119 -0.00060 -0.00069 -0.00057 -0.00055 -0.00063 -0.00052 -0.00035 -0.00044 -0.00032 -0.00009 -0.00011 -0.00007 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00023 -0.00012 -0.00013 -0.00023 -0.00011 -0.00013 -0.00041 -0.00030 -0.00031 0.00084 0.00077 0.00080 0.00103 0.00096 0.00098 0.00102 0.00095 0.00098 0.00003 0.00003 0.00006 0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00004 -0.00003 -0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00005 -0.00013 0.00013 -0.00005 -0.00010 -0.00007 -0.00010 -0.00015 -0.00003 0.00007 -0.00003 0.00008 0.00009 0.00008 -0.00006 -0.00008 0.00006 0.00001 -0.00001 -0.00003 0.00016 -0.00003 -0.00003 -0.00009 0.00003 0.00013 -0.00008 0.00007 -0.00003 -0.00004 -0.00007 0.00010 0.00002 -0.00029 0.00005 0.00007 0.00003 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0.00157 0.00158 2.81400 2.81319 2.81210 2.79668 1.93925 1.93903 2.92264 2.11666 2.09069 2.91808 2.09804 2.09674 2.93230 2.10009 2.09367 2.91193 2.11783 2.08933 2.91203 2.11789 2.08878 2.09413 2.09419 2.08612 2.08866 2.09054 2.08629 2.08860 2.09058 1.95750 1.96835 1.96452 1.97685 1.97958 1.93565 1.97423 1.93828 1.88668 1.91309 1.89002 1.85697 1.97348 1.89247 1.91488 1.91903 1.90720 1.85288 1.97529 1.91122 1.89323 1.90239 1.91622 1.86211 1.97397 1.94245 1.87984 1.91659 1.89184 1.85417 1.97264 1.94307 1.88115 1.91578 1.89095 1.85542 2.02022 1.88250 1.88162 1.90555 1.91378 1.85276 1.92052 1.95588 1.92799 1.88249 1.89830 1.87693 1.92041 1.95493 1.92811 1.88186 1.89853 1.87829 -1.38932 0.77030 2.80121 2.65401 -1.46956 0.56135 2.70816 -1.40774 0.61803 -1.33315 0.83414 2.85991 -1.32590 0.83978 2.86818 2.72109 -1.39642 0.63199 1.09536 -1.04426 -3.03811 -1.13089 3.01268 1.01882 -1.13198 3.01837 1.00187 2.97781 0.84498 -1.17152 0.95877 -1.17407 3.09261 3.05673 -1.10021 0.92574 -1.10854 1.01770 3.04364 0.91860 3.04484 -1.21240 -3.13534 -1.00796 1.01513 1.01665 -3.13916 -1.11606 -1.01724 1.11013 3.13323 -1.01223 1.08222 -3.10847 3.08961 -1.09913 0.99337 1.07100 -3.11773 -1.02524 -1.01339 1.07958 -3.10992 3.08923 -1.10098 0.99271 1.07007 -3.12015 -1.02646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000013 0.008978 0.002203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.559612e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 3 6 7 8 29 30 4 11 12 5 13 14 8 15 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 1.489 1.4887 1.488 1.4799 1.0262 1.026 1.5465 1.1201 1.1063 1.5442 1.1102 1.1095 1.5516 1.1113 1.1079 1.541 1.1207 1.1056 1.541 1.1208 1.1053 1.1082 1.1082 1.1039 1.1052 1.1062 1.104 1.1052 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 6 8 8 29 1 1 1 4 4 11 3 3 3 5 5 13 4 4 4 8 8 15 1 1 1 9 9 17 1 1 1 10 10 19 2 2 2 5 5 21 6 6 6 23 23 24 7 7 7 26 26 27 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 10 10 10 10 10 10 6 7 7 29 30 30 4 11 12 11 12 12 5 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 112.1687 112.7664 112.5612 113.2752 113.428 110.9227 113.1324 111.0612 108.0868 109.6121 108.2833 106.3907 113.0801 108.4218 109.7269 109.9536 109.2688 106.1541 113.1641 109.5039 108.4747 109.007 109.8053 106.6809 113.0975 111.2972 107.7073 109.8119 108.3985 106.2311 113.0243 111.3302 107.7896 109.7674 108.3357 106.3056 115.7578 107.8525 107.8068 109.1843 109.6499 106.1532 110.0362 112.0514 110.4653 107.8585 108.7706 107.5489 110.0284 112.0147 110.4651 107.8221 108.7833 107.6194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 29 29 29 30 30 30 1 1 1 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 11 12 4 11 12 9 17 18 9 17 18 10 19 20 10 19 20 5 21 22 5 21 22 5 13 14 5 13 14 5 13 14 8 15 16 8 15 16 8 15 16 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -79.5317 44.2229 160.5741 152.1304 -84.115 32.2362 155.1104 -80.7139 35.3507 -76.4436 47.7321 163.7968 -76.0224 48.0644 164.2856 155.8446 -80.0685 36.1526 62.8062 -59.7906 -174.0229 -64.7882 172.615 58.3827 -64.7769 173.02 57.491 170.6767 48.4736 -67.0554 55.0047 -67.1983 177.2726 175.2123 -62.9609 53.1047 -63.4454 58.3814 174.447 52.6887 174.5155 -69.4189 -179.6487 -57.7591 58.1544 58.2463 -179.8641 -63.9506 -58.2879 63.6017 179.5152 -57.9964 61.9977 -178.1078 177.0199 -62.986 56.9085 61.3661 -178.6398 -58.7453 -58.1581 61.7608 -178.2801 176.903 -63.1781 56.781 61.2196 -178.8616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,6,7,5,4,8,3,2,1/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.226929 0.000000 1.458116 5.005764 0.000000 2.452069 3.853747 1.528646 0.000000 2.936649 2.482723 2.523249 1.532166 0.000000 1.464011 5.557654 2.402598 2.871047 3.497067 0.000000 1.463971 6.530948 2.402667 3.759168 4.265467 2.402626 0.000000 4.347681 1.458071 3.905562 2.561546 1.530066 4.594786 5.739140 0.000000 2.433028 6.204673 3.728345 4.217864 4.489994 1.493708 2.857576 5.504122 0.000000 2.433017 6.714349 2.834002 4.226767 4.532088 3.731278 1.493696 6.061196 4.228109 0.000000 2.123270 5.931791 1.097793 2.157518 3.470464 2.692267 2.683695 4.710012 4.086164 3.221203 0.000000 2.127043 5.092688 1.094978 2.111525 2.720868 3.372516 2.681236 4.147029 4.552955 2.486107 1.765977 0.000000 3.381904 4.148908 2.136279 1.098461 2.144055 3.868481 4.532446 2.812094 5.271484 4.792148 2.452306 2.379406 0.000000 2.810529 4.148445 2.204468 1.094169 2.186106 2.639330 4.170240 2.775351 3.981912 4.935040 2.516861 3.055308 1.736019 0.000000 3.286567 2.718817 2.746594 2.156616 1.097875 4.197483 4.381031 2.156858 5.155439 4.273373 3.735387 2.486482 2.453712 3.077094 0.000000 2.577917 2.694109 2.754073 2.171919 1.096729 3.033916 3.885109 2.138515 3.723052 4.300674 3.770626 3.075609 3.060677 2.595200 1.759794 0.000000 2.131920 6.400985 2.678844 3.262832 4.240835 1.097296 2.708551 5.291814 2.137482 4.086391 2.500818 3.702650 4.079973 2.884502 4.931705 3.972987 0.000000 2.123433 4.830371 2.682947 2.516569 3.017652 1.093122 3.366404 3.827473 2.066023 4.549551 3.079641 3.685079 3.529414 2.001476 3.926293 2.603933 1.764880 0.000000 2.131846 7.330239 2.729993 4.145161 4.959093 2.657688 1.097408 6.390236 3.211946 2.134667 2.549432 3.122143 4.802960 4.415572 5.144342 4.701967 2.497406 3.687678 0.000000 2.114555 6.910225 3.358629 4.559695 4.852121 2.685199 1.094814 6.269894 2.518555 2.080126 3.710195 3.662873 5.439259 4.874033 5.011256 4.247985 3.115690 3.670722 1.767928 0.000000 4.509877 2.086455 4.208226 2.803614 2.163210 4.398150 5.964922 1.095388 5.241822 6.530796 4.893856 4.695225 3.178123 2.573454 3.065164 2.491564 5.032730 3.455254 6.530463 6.431738 0.000000 4.963871 2.086696 4.218799 2.801682 2.163198 5.282049 6.316258 1.095426 6.352010 6.529650 4.884223 4.347251 2.607528 3.067049 2.509692 3.051622 5.834936 4.545655 6.874747 6.975599 1.762111 0.000000 2.631631 5.735078 4.002445 4.396631 4.290978 2.161209 3.098828 5.275378 1.095952 4.225871 4.601482 4.663807 5.488218 4.318035 4.868269 3.346704 3.064806 2.509159 3.753082 2.598657 5.109082 6.222802 0.000000 2.852972 7.189207 4.181860 4.962254 5.348812 2.168518 2.703126 6.480710 1.094594 4.091264 4.382747 4.922437 5.964362 4.803713 5.898602 4.616302 2.448913 3.004794 2.855890 2.124841 6.280216 7.289348 1.780951 0.000000 3.370661 6.521406 4.515283 4.755987 5.040621 2.130749 3.908386 5.820956 1.096552 5.309175 4.788630 5.434931 5.791202 4.285098 5.845915 4.286410 2.530111 2.297183 4.129342 3.580222 5.358472 6.682331 1.760754 1.749500 0.000000 2.627933 6.048078 3.045971 4.179581 4.109042 4.017822 2.162576 5.597034 4.439046 1.095893 3.731409 2.538766 4.769685 4.993978 3.695325 3.817131 4.608968 4.665388 3.062893 2.528643 6.176563 6.116089 4.176396 4.481983 5.518922 0.000000 2.862121 6.898029 2.696322 4.114016 4.623763 4.177152 2.168890 6.126460 4.955000 1.094852 2.869893 2.110578 4.440644 4.900626 4.271987 4.650466 4.359025 4.921617 2.438737 3.015237 6.657506 6.416529 5.075671 4.869894 5.991860 1.782417 0.000000 3.368227 7.705956 3.892666 5.312668 5.595842 4.517319 2.129474 7.120927 4.766636 1.096560 4.156972 3.550576 5.873011 5.980698 5.307985 5.290580 4.798798 5.429145 2.532905 2.309266 7.582437 7.612065 4.749185 4.400956 5.845685 1.759847 1.748677 0.000000 5.018583 1.019485 5.088621 4.104704 2.673293 5.272824 6.276187 2.039063 5.689823 6.540473 6.071363 5.247532 4.630329 4.340561 2.999609 2.450666 6.213548 4.578513 7.140762 6.500912 2.397730 2.935891 5.094808 6.675777 5.979369 5.837635 6.883739 7.472174 0.000000 5.397634 1.019471 5.095008 4.102428 2.671616 5.973501 6.583559 2.038946 6.650762 6.536807 6.062809 4.961076 4.288026 4.626591 2.475321 2.976401 6.829213 5.385522 7.431034 6.997057 2.935610 2.399255 6.130473 7.561602 7.102671 5.775686 6.666752 7.497219 1.626384 0.000000 1.7571622 0.6145679 0.5448466 -9.90102 -9.88122 -9.87358 -9.87342 -9.87276 -0.84798 -0.80321 -0.70944 -0.69528 -0.66008 -0.61677 -0.55763 -0.55679 -0.52718 -0.49037 -0.44664 -0.42857 -0.42714 -0.42052 -0.39200 -0.38940 -0.37698 -0.36932 -0.33414 -0.33219 -0.32086 -0.31713 -0.31534 -0.30702 -0.29642 -0.29504 -0.28376 -0.27471 -0.27261 -0.16771 -0.16017 0.06920 0.08258 0.08974 0.09641 0.11793 0.12100 0.12398 0.13278 0.13578 0.14183 0.14590 0.15432 0.16050 0.16665 0.16875 0.18170 0.18625 0.19164 0.19591 0.19839 0.20194 0.21373 0.21944 0.22822 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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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15941 0.83081 0.83679 0.75098 0.99308 0.90612 1.12404 0.13831 0.03733 0.27715 1.15941 0.83099 0.85006 0.75168 1.17135 0.97288 0.91784 0.51333 0.16634 0.15730 1.17427 0.81415 0.73129 0.62357 0.88295 0.89711 0.87952 0.09594 0.13360 0.13892 1.17425 0.81418 0.72240 0.63049 0.86932 0.92060 0.88962 0.06692 0.22895 0.15299 1.17428 0.81419 0.72838 0.58669 0.87692 0.91454 0.88173 0.04637 0.15829 0.17350 1.17425 0.81420 0.73540 0.57971 0.94858 0.81827 0.90385 0.17426 0.03322 0.13790 1.17425 0.81420 0.73563 0.57959 0.82674 0.90494 0.93815 0.09113 0.06766 0.17142 1.17429 0.81426 0.73055 0.60591 0.86706 0.94588 0.83539 0.11039 0.27200 0.09191 1.17418 0.81430 0.72574 0.67551 0.92279 0.90736 0.90852 0.22750 0.20097 0.19249 1.17418 0.81429 0.72577 0.67849 0.92826 0.89060 0.91979 0.25213 0.14388 0.22754 0.52197 0.28566 0.52212 0.25604 0.51828 0.27619 0.52136 0.26185 0.51862 0.29972 0.51597 0.26079 0.52064 0.29120 0.52399 0.25502 0.52089 0.30150 0.52307 0.25037 0.52090 0.26997 0.52111 0.27205 0.51157 0.25621 0.51804 0.25824 0.51479 0.26903 0.51152 0.25532 0.51795 0.25754 0.51486 0.26618 0.51181 0.23910 0.51197 0.24017 2.3876 0.5452 0.3328 2.4716 -78.8861 -62.7945 -63.7388 -3.4281 -0.3727 -0.6122 -10.4130 5.6786 4.7344 -3.4281 -0.3727 -0.6122 95.9221 -0.5237 -4.6575 -7.7138 18.8548 6.5996 -8.4038 0.5356 0.7174 2.6829 -2603.8195 -659.7281 -337.9089 -86.3065 -73.1778 -1.2616 0.0090 24.7895 3.5860 -447.9312 -385.1610 -166.0798 -18.1779 8.3507 -2.0694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,6,7,5,4,8,3,2,1/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.495805 0.000000 1.488996 5.143821 0.000000 2.533427 3.927966 1.546544 0.000000 3.118578 2.567792 2.578510 1.544188 0.000000 1.488698 6.247336 2.471069 3.205843 4.038931 0.000000 1.488034 6.519968 2.479148 3.807515 4.209039 2.475944 0.000000 4.507032 1.479926 3.965664 2.584012 1.551636 5.158387 5.701195 0.000000 2.527980 6.581268 3.808669 4.323669 4.772958 1.540967 3.175198 5.723626 0.000000 2.526404 6.207140 3.173097 4.268487 4.181151 3.813841 1.541014 5.676972 4.310686 0.000000 2.161150 6.063603 1.120138 2.193041 3.532678 2.635600 2.961268 4.771835 4.152883 3.916564 0.000000 2.112808 5.253495 1.106342 2.165486 2.766720 3.387272 2.519411 4.243377 4.627468 2.728426 1.782723 0.000000 3.465525 4.246899 2.170174 1.110247 2.187989 4.098923 4.615765 2.865541 5.334051 5.024579 2.432571 2.528452 0.000000 2.776458 4.172578 2.186617 1.109546 2.178629 2.912411 4.226455 2.770316 3.903212 4.931260 2.573189 3.087173 1.774601 0.000000 3.543196 2.818373 2.850340 2.182979 1.111303 4.720380 4.324616 2.183060 5.531107 3.966846 3.809994 2.585583 2.510594 3.095694 0.000000 2.720729 2.829870 2.755184 2.167086 1.107913 3.632110 3.727741 2.190885 4.068576 3.654955 3.816297 3.008149 3.089991 2.557628 1.780251 0.000000 2.164297 7.274137 2.926921 3.922988 4.950218 1.120718 2.670742 6.121752 2.191176 4.185877 2.691192 3.753078 4.645955 3.682104 5.531843 4.643364 0.000000 2.107086 5.886659 2.517648 2.768462 3.783184 1.105606 3.393740 4.667660 2.161574 4.621095 2.564523 3.596340 3.565431 2.156202 4.615898 3.583157 1.780744 0.000000 2.164155 7.301816 2.677585 4.193700 4.856784 2.927498 1.120750 6.370667 3.879151 2.190666 2.765498 2.599876 4.802560 4.657150 4.883614 4.574975 2.711041 3.774596 0.000000 2.107379 7.139434 3.397680 4.622274 4.974751 2.531056 1.105337 6.385146 2.725913 2.160597 3.801180 3.597270 5.516318 4.848178 5.210157 4.322338 2.634179 3.606669 1.781422 0.000000 4.593811 2.103272 4.225486 2.809310 2.183041 4.926320 5.927963 1.108165 5.346906 6.131142 4.933389 4.751177 3.206466 2.537684 3.096262 2.541919 5.917059 4.291400 6.629143 6.481317 0.000000 5.119549 2.102706 4.284901 2.819724 2.189096 5.768825 6.316659 1.108201 6.522161 6.321033 4.923867 4.494669 2.652443 3.074409 2.541052 3.104841 6.629712 5.177494 6.841697 7.099624 1.771850 0.000000 2.776944 5.772931 3.976713 4.159440 4.293062 2.181478 3.602980 5.067459 1.103914 4.435582 4.542662 4.762473 5.230832 3.710846 5.120515 3.472440 3.107555 2.505564 4.488794 3.283942 4.639808 5.968074 0.000000 2.838763 7.186702 4.282096 5.033814 5.366820 2.207943 2.940500 6.446294 1.105249 3.978662 4.659485 4.914347 6.057856 4.791830 5.977792 4.562072 2.575993 3.100195 3.663289 2.155004 6.186374 7.286910 1.785647 0.000000 3.477819 7.326307 4.613614 5.034335 5.614494 2.188701 4.143869 6.417632 1.106245 5.373621 4.771178 5.524662 5.972312 4.425537 6.454761 4.983196 2.513494 2.495977 4.698017 3.630644 5.890096 7.170039 1.796752 1.784006 0.000000 2.776356 5.661983 3.599889 4.383655 3.966619 3.985349 2.181487 5.332825 4.163193 1.104006 4.512208 3.305175 5.258744 4.959951 3.834160 3.218561 4.583003 4.745523 3.107183 2.503470 5.752514 6.117918 4.037704 3.827964 5.261671 0.000000 2.834688 5.820218 2.934238 3.920782 3.783449 4.280359 2.207518 5.283161 5.024717 1.105239 3.702735 2.158464 4.494521 4.777477 3.321934 3.517202 4.670631 4.903231 2.576086 3.099105 5.898828 5.785180 5.084010 4.870779 6.083909 1.785299 0.000000 3.476567 7.220155 4.142584 5.334145 5.267140 4.620899 2.188769 6.756851 5.012195 1.106284 4.744342 3.621995 6.037892 5.999289 4.973438 4.736731 4.814487 5.524883 2.512064 2.495957 7.230745 7.386942 5.238722 4.477192 6.027388 1.797002 1.784832 0.000000 5.408969 1.026159 5.338357 4.280359 2.861735 6.113057 6.363446 2.107927 6.216233 6.010525 6.330027 5.490014 4.816750 4.441668 3.205184 2.711601 7.191423 5.859336 7.255973 6.851091 2.439640 2.987937 5.312324 6.747233 6.970657 5.313836 5.781970 6.990917 0.000000 5.855562 1.026039 5.395546 4.295103 2.878037 6.790093 6.727238 2.109599 7.217647 6.214888 6.333303 5.294825 4.489521 4.758786 2.716353 3.236764 7.772356 6.513882 7.457903 7.428828 2.988442 2.432407 6.464019 7.736978 8.041555 5.709810 5.691380 7.165240 1.690486 0.000000 1.5680289 0.5838040 0.5302885 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4818 LenP2D= 16263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.52D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -425.405936734208 -425.498411337537 -0.092474603329 -425.708349931528 -0.209938593992 -425.709375907916 -0.001025976388 -425.712517056685 -0.003141148769 -425.712539984545 -0.000022927860 -425.712544747076 -0.000004762531 -425.712453368366 0.000091378710 -425.712453532762 -0.000000164396 -425.712453556955 -0.000000024193 -425.712453583402 -0.000000026447 -425.712453584259 -0.000000000857 -425.712453584303 -0.000000000044 -425.712453584308 -0.000000000005 -425.712453584 14 4.242387846823e+02 -2.159482116092e+03 7.242203382779e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194295. IVT= 79370 IEndB= 79370 NGot= 2818572288 MDV= 2769779534 LenX= 2769779534 LenY= 2769759493 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.39363693e-01 2.14489178e-01 1.30946497e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002095477 -0.001048273 -0.001113735 -0.009702735 -0.001424582 -0.008802953 -0.018129342 -0.002663824 0.005291900 -0.007462223 0.011214959 0.000864410 0.000108586 -0.007085759 0.006600153 -0.009650994 -0.003069536 -0.006727594 -0.002214631 -0.003999381 -0.012681396 0.005059948 0.003220791 0.006884709 0.013879695 -0.023133333 -0.009269345 0.010681802 0.025281560 -0.007500424 0.008951411 0.001645465 0.013168300 0.003411585 0.003791705 -0.005216597 -0.002971606 0.005344941 0.005475612 0.001256707 -0.007236451 0.001428992 0.000234714 0.007096399 -0.003463522 0.005922159 -0.002584797 -0.004177329 0.006748521 0.000082217 0.013699994 -0.008398742 0.004766405 0.003830409 0.009494970 -0.001454115 0.012243413 -0.000040658 -0.008542179 -0.001185111 -0.000554594 -0.006730519 0.003701991 -0.004744613 0.003397457 0.005600549 -0.002532362 0.003275505 -0.004308617 0.006052292 0.000590360 -0.002897929 -0.000422416 -0.007084088 0.001650525 -0.005284307 -0.001421128 -0.002507637 -0.002610005 0.005158129 0.003007384 0.006189018 0.002436866 -0.002984501 0.000707947 -0.010461145 -0.007188675 -0.006075607 0.010636350 -0.003422977 0.025281560 0.007289713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.728731192888 -425.728762335385 -0.000031142497 -425.728842035811 -0.000079700425 -425.728841373000 0.000000662811 -425.728842555053 -0.000001182053 -425.728842556434 -0.000000001380 -425.728842564750 -0.000000008316 -425.728842564854 -0.000000000104 -425.728842564869 -0.000000000014 -425.728842564874 -0.000000000005 -425.728842565 10 4.233874356905e+02 -2.128289651461e+03 7.092599081285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194295. IVT= 79370 IEndB= 79370 NGot= 2818572288 MDV= 2769779534 LenX= 2769779534 LenY= 2769759493 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.978477 -13.960152 -9.912948 -9.912791 -9.910916 -9.906573 -9.885325 -9.878781 -9.878484 -9.874630 -0.826852 -0.785177 -0.699810 -0.680771 -0.651602 -0.611303 -0.554359 -0.552150 -0.520286 -0.489944 -0.440060 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2.392426 2.684000 2.940032 2.855085 2.998164 2.923147 3.163917 3.017268 3.033189 2.692433 2.900507 3.014984 2.593869 2.641473 2.638478 2.598744 2.698310 2.591743 2.634818 2.543726 2.586544 2.670780 2.668359 2.700641 2.707747 2.940541 2.964793 2.712734 2.929451 2.964398 3.950127 57.408538 57.409124 57.411054 57.404509 57.382069 57.383224 57.389887 57.373899 80.073437 80.072719 4.233874356905D+02 PT1625.400S 2017-08-28T18:04:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.054015 -0.491189 -0.371318 -0.469726 -0.354898 -0.319640 -0.303707 -0.447632 -0.749353 -0.754928 0.192369 0.221846 0.205530 0.216794 0.181657 0.223242 0.188159 0.220989 0.177611 0.226553 0.209129 0.206838 0.232224 0.223716 0.216184 0.233161 0.224507 0.218954 0.249084 0.247860 0.00000 -9.90657 -9.88533 -9.87878 -9.87848 -9.87463 -0.82685 -0.78518 -0.69981 -0.68077 -0.65160 -0.61130 -0.55436 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31.48015 31.54977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.97848 -13.96015 -9.91295 -9.91279 -9.91092 -9.90657 -9.88533 -9.87878 -9.87848 -9.87463 -0.82685 -0.78518 -0.69981 -0.68077 -0.65160 -0.61130 -0.55436 -0.55215 -0.52029 -0.48994 -0.44006 -0.42197 -0.41814 -0.39863 -0.38495 -0.37790 -0.37240 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15942 0.83089 0.82950 0.76751 1.00578 0.89828 1.09817 0.18694 0.04990 0.28446 1.15933 0.83117 0.83753 0.74376 1.16802 0.98662 0.91444 0.52441 0.21005 0.16860 1.17436 0.81418 0.73085 0.64470 0.86141 0.89426 0.86407 0.07996 0.16130 0.13824 1.17431 0.81421 0.72535 0.61891 0.86045 0.90877 0.88353 0.06046 0.19294 0.13629 1.17433 0.81422 0.72761 0.59678 0.87208 0.89852 0.88046 0.05521 0.15975 0.15906 1.17436 0.81426 0.73387 0.61521 0.93098 0.80407 0.88551 0.17673 0.04288 0.13981 1.17436 0.81426 0.73432 0.61188 0.83322 0.88615 0.90118 0.12297 0.10025 0.13508 1.17436 0.81429 0.72988 0.61876 0.86181 0.92840 0.82479 0.11232 0.23478 0.11404 1.17426 0.81434 0.72729 0.67566 0.92239 0.89162 0.88913 0.23349 0.18122 0.16731 1.17426 0.81434 0.72741 0.67591 0.91422 0.89389 0.89462 0.20901 0.17880 0.19111 0.51335 0.29350 0.51716 0.28908 0.51277 0.29441 0.51418 0.29890 0.51321 0.31591 0.50973 0.27382 0.51239 0.30339 0.51832 0.27458 0.51265 0.30304 0.51816 0.28084 0.51558 0.28131 0.51581 0.28373 0.50927 0.26608 0.51244 0.27995 0.50962 0.28437 0.50910 0.26623 0.51243 0.28042 0.50961 0.28521 0.50403 0.23676 0.50430 0.23793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.110859 -0.543943 -0.363333 -0.375204 -0.338012 -0.317662 -0.313671 -0.413440 -0.676721 -0.673569 0.193157 0.193763 0.192815 0.186919 0.170881 0.216450 0.184216 0.207096 0.184313 0.201001 0.203111 0.200457 0.224646 0.207606 0.206008 0.224670 0.207148 0.205178 0.259212 0.257767 0.00000 7.94779613e-01 2.58692773e-01 1.47439377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0201 0.6575 0.3748 2.1572 -76.1099 -62.6145 -63.3696 -3.4129 -0.8622 -0.9993 -8.7452 4.7502 3.9950 -3.4129 -0.8622 -0.9993 75.0601 0.9546 -8.4396 -9.8275 15.8364 7.8926 -10.0363 0.8365 -0.3390 2.8336 -2535.2017 -682.8403 -433.5217 21.4997 -133.5178 77.7544 33.5211 -18.4349 43.4575 -432.4031 -409.3174 -190.9661 -7.5398 -3.0701 23.8577 0 -425.7288426 2.09E-9 2.202E-5 -6.5018481,3.5316313,2.9702168,-2.5374024,-0.6410204,-0.7429244 C01 [X(C8H20N2)] 0.7947796 0.2586928 0.1474394 @ -0.000000017 -0.000068091 0.000006013 -0.000020075 -0.000020059 0.000046168 0.000013792 0.000043484 0.000041415 -0.000031233 -0.000009095 -0.000014478 0.000064579 0.000015437 0.000026860 0.000000897 0.000009045 -0.000005452 0.000031906 0.000034967 -0.000035475 -0.000063994 -0.000010689 -0.000028343 -0.000019327 0.000050797 0.000033850 0.000023420 -0.000030372 0.000032916 -0.000019987 -0.000021513 -0.000014813 -0.000002021 -0.000000607 0.000012026 -0.000000949 0.000000476 -0.000006717 0.000006107 -0.000006911 -0.000004374 -0.000014137 0.000010716 0.000005874 -0.000008633 -0.000003940 -0.000007530 -0.000014769 -0.000000745 -0.000011337 -0.000012200 -0.000016965 0.000005948 -0.000013799 -0.000012611 0.000004598 0.000002161 -0.000014248 0.000009453 0.000008748 0.000007959 0.000000725 0.000004925 0.000007154 -0.000006155 -0.000005355 -0.000002623 -0.000009464 0.000014984 -0.000020011 -0.000016772 0.000000529 -0.000019035 -0.000010659 0.000000227 0.000010668 -0.000000088 0.000015286 0.000002923 0.000015023 0.000001548 0.000003768 -0.000006792 0.000025364 0.000020593 -0.000037560 0.000012025 0.000039527 -0.000024858 124.099 AuxInfo=1/0/N:9,10,6,7,5,4,8,3,2,1/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000117976 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:9,10,6,7,5,4,8,3,2,1/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12951.inp" -scrdir="/scratch/" chk=000117976-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000117976 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000225 0.000069 0.093620 0.031568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107395e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.9134616189 140 320 140 41 41 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,6,7,5,4,8,3,2,1/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.495805 0.000000 1.488996 5.143821 0.000000 2.533427 3.927966 1.546544 0.000000 3.118579 2.567792 2.578510 1.544188 0.000000 1.488698 6.247335 2.471070 3.205843 4.038931 0.000000 1.488034 6.519968 2.479148 3.807515 4.209040 2.475945 0.000000 4.507033 1.479925 3.965665 2.584012 1.551636 5.158387 5.701195 0.000000 2.527980 6.581268 3.808669 4.323669 4.772959 1.540967 3.175198 5.723627 0.000000 2.526404 6.207141 3.173097 4.268487 4.181151 3.813841 1.541014 5.676972 4.310686 0.000000 2.161150 6.063603 1.120138 2.193041 3.532679 2.635601 2.961268 4.771835 4.152883 3.916563 0.000000 2.112807 5.253495 1.106341 2.165485 2.766720 3.387272 2.519412 4.243377 4.627468 2.728426 1.782723 0.000000 3.465525 4.246899 2.170174 1.110247 2.187989 4.098923 4.615765 2.865541 5.334051 5.024579 2.432571 2.528452 0.000000 2.776458 4.172578 2.186617 1.109546 2.178629 2.912410 4.226455 2.770316 3.903212 4.931260 2.573189 3.087172 1.774601 0.000000 3.543196 2.818373 2.850340 2.182979 1.111303 4.720380 4.324616 2.183060 5.531107 3.966846 3.809994 2.585582 2.510594 3.095694 0.000000 2.720729 2.829870 2.755184 2.167086 1.107913 3.632109 3.727741 2.190886 4.068575 3.654954 3.816297 3.008148 3.089990 2.557628 1.780251 0.000000 2.164297 7.274137 2.926922 3.922989 4.950219 1.120719 2.670742 6.121753 2.191176 4.185877 2.691192 3.753078 4.645955 3.682105 5.531844 4.643365 0.000000 2.107087 5.886659 2.517649 2.768462 3.783185 1.105606 3.393741 4.667660 2.161575 4.621095 2.564523 3.596340 3.565431 2.156201 4.615898 3.583157 1.780744 0.000000 2.164155 7.301817 2.677585 4.193700 4.856785 2.927498 1.120751 6.370667 3.879151 2.190666 2.765498 2.599877 4.802560 4.657150 4.883614 4.574975 2.711042 3.774597 0.000000 2.107379 7.139433 3.397679 4.622273 4.974751 2.531056 1.105336 6.385146 2.725913 2.160596 3.801179 3.597269 5.516318 4.848177 5.210156 4.322337 2.634180 3.606670 1.781422 0.000000 4.593811 2.103272 4.225485 2.809309 2.183040 4.926320 5.927962 1.108165 5.346906 6.131141 4.933389 4.751176 3.206466 2.537684 3.096262 2.541918 5.917059 4.291400 6.629143 6.481316 0.000000 5.119549 2.102706 4.284902 2.819724 2.189096 5.768825 6.316659 1.108201 6.522161 6.321034 4.923867 4.494669 2.652443 3.074410 2.541052 3.104841 6.629713 5.177494 6.841697 7.099624 1.771851 0.000000 2.776944 5.772930 3.976713 4.159439 4.293062 2.181477 3.602980 5.067459 1.103914 4.435582 4.542662 4.762473 5.230832 3.710846 5.120516 3.472440 3.107555 2.505564 4.488794 3.283941 4.639807 5.968075 0.000000 2.838762 7.186701 4.282096 5.033814 5.366820 2.207944 2.940500 6.446294 1.105249 3.978662 4.659485 4.914347 6.057856 4.791830 5.977792 4.562072 2.575994 3.100195 3.663289 2.155004 6.186373 7.286911 1.785646 0.000000 3.477819 7.326307 4.613614 5.034335 5.614494 2.188701 4.143870 6.417633 1.106246 5.373621 4.771178 5.524662 5.972312 4.425536 6.454762 4.983196 2.513495 2.495977 4.698018 3.630645 5.890096 7.170039 1.796752 1.784007 0.000000 2.776357 5.661983 3.599889 4.383655 3.966619 3.985349 2.181487 5.332825 4.163192 1.104006 4.512208 3.305175 5.258744 4.959950 3.834160 3.218561 4.583004 4.745523 3.107183 2.503470 5.752513 6.117918 4.037703 3.827963 5.261671 0.000000 2.834688 5.820218 2.934237 3.920782 3.783449 4.280359 2.207518 5.283161 5.024716 1.105239 3.702735 2.158465 4.494522 4.777476 3.321934 3.517202 4.670632 4.903231 2.576087 3.099104 5.898827 5.785180 5.084009 4.870778 6.083909 1.785299 0.000000 3.476567 7.220156 4.142584 5.334145 5.267141 4.620899 2.188769 6.756851 5.012195 1.106284 4.744341 3.621995 6.037892 5.999289 4.973438 4.736731 4.814488 5.524884 2.512064 2.495957 7.230744 7.386942 5.238722 4.477192 6.027388 1.797002 1.784832 0.000000 5.408969 1.026159 5.338357 4.280359 2.861735 6.113057 6.363446 2.107927 6.216233 6.010524 6.330028 5.490013 4.816750 4.441668 3.205184 2.711602 7.191424 5.859336 7.255973 6.851090 2.439640 2.987937 5.312324 6.747233 6.970657 5.313835 5.781970 6.990917 0.000000 5.855562 1.026040 5.395545 4.295103 2.878036 6.790093 6.727238 2.109598 7.217647 6.214888 6.333303 5.294825 4.489521 4.758786 2.716353 3.236764 7.772356 6.513882 7.457903 7.428827 2.988442 2.432407 6.464018 7.736977 8.041555 5.709810 5.691380 7.165240 1.690487 0.000000 C8H20N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,6,7,5,4,8,3,2,1/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5680291 0.5838040 0.5302885 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= 5050 NPrTT= 24580 LenC2= 4818 LenP2D= 16263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.52D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -425.443452891919 -425.528231967165 -0.084779075246 -425.725333132812 -0.197101165647 -425.725462529871 -0.000129397059 -425.728734935110 -0.003272405239 -425.728763079051 -0.000028143941 -425.728768255796 -0.000005176744 -425.728800571171 -0.000032315375 -425.728800755718 -0.000000184547 -425.728800794219 -0.000000038501 -425.728800824989 -0.000000030770 -425.728800826568 -0.000000001579 -425.728800826634 -0.000000000066 -425.728800826631 0.000000000003 -425.728800826623 0.000000000008 -425.728800827 15 4.233876620475e+02 -2.128289970543e+03 7.092600460497e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194535. IVT= 79610 IEndB= 79610 NGot= 2818572288 MDV= 2769779294 LenX= 2769779294 LenY= 2769759253 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= 9870 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50123573. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 8.47D+01 1.73D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 4.89D+00 3.75D-01. 90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 1.39D-02 9.94D-03. 90 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 1.78D-06 1.25D-04. 28 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 6.62D-11 5.83D-07. 3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 1.37D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 391 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.461 -1.609 101.622 -1.147 -0.369 95.450 154.473 -3.039 156.213 -2.562 0.857 152.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT788.100S 2017-08-28T18:06:38.000+02:00 -13.97847 -13.96016 -9.91294 -9.91278 -9.91091 -9.90657 -9.88532 -9.87878 -9.87848 -9.87463 -0.82684 -0.78518 -0.69981 -0.68077 -0.65160 -0.61130 -0.55436 -0.55215 -0.52028 -0.48994 -0.44006 -0.42197 -0.41813 -0.39862 -0.38495 -0.37790 -0.37240 -0.36692 -0.33685 -0.33128 -0.32232 -0.31530 -0.31068 -0.30210 -0.29795 -0.29359 -0.28144 -0.27456 -0.27043 -0.16298 -0.15323 0.06977 0.08415 0.08808 0.09350 0.10597 0.11324 0.12301 0.12600 0.13225 0.13685 0.13796 0.14979 0.15774 0.16577 0.16970 0.17999 0.18270 0.18726 0.18986 0.19418 0.19507 0.19973 0.20612 0.21112 0.22132 0.23075 0.23819 0.24441 0.26120 0.26545 0.28839 0.29253 0.30370 0.31298 0.31507 0.32892 0.34055 0.35412 0.35706 0.36404 0.39141 0.39921 0.41335 0.41867 0.42896 0.45936 0.46883 0.47195 0.49125 0.50129 0.50477 0.52659 0.55100 0.58062 0.66954 0.68274 0.71748 0.80054 0.82849 0.84464 0.89059 0.89549 0.91021 0.93281 0.95591 0.95923 0.96656 0.97297 1.00724 1.01326 1.05207 1.05803 1.06204 1.07581 1.09552 1.10332 1.10819 1.12473 1.16495 1.18717 1.19882 1.21465 1.22242 1.27262 1.34783 1.37187 1.39883 1.49725 1.52964 22.49078 22.52462 22.56205 22.60329 22.63931 22.65020 22.66601 22.68691 31.48014 31.54978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.110855 -0.543969 -0.363250 -0.375076 -0.338142 -0.317679 -0.313589 -0.413368 -0.676716 -0.673594 0.193093 0.193722 0.192794 0.186895 0.170898 0.216468 0.184213 0.207091 0.184305 0.200976 0.203088 0.200438 0.224652 0.207590 0.206003 0.224677 0.207147 0.205184 0.259222 0.257783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.110855 -0.026963 0.023565 0.004612 0.049224 0.073626 0.071692 -0.009842 -0.038472 -0.036586 0.00000 7.62315218e-01 3.17755949e-01 1.95351960e-01 1.11461461e+02 -1.60892547e+00 1.01621753e+02 -1.14681500e+00 -3.68826546e-01 9.54498464e+01 -13.0005 -9.6878 -7.2273 -0.0006 -0.0002 -0.0002 29.3214 43.2176 60.3871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4293 42.8852 60.3353 78.9273 84.5083 130.4026 162.3113 190.8629 205.5236 246.1470 263.3059 289.1535 294.7212 341.0912 412.0486 430.9887 461.1870 514.5819 635.7983 698.0574 743.1294 791.0618 795.7826 822.4339 866.9902 917.1794 935.5260 996.7075 1007.1287 1043.2257 1062.6421 1073.0969 1082.7181 1086.0292 1089.9078 1102.3505 1122.4067 1188.1220 1203.4792 1241.9951 1254.4567 1279.6140 1282.3961 1289.8537 1292.6058 1333.1134 1345.8086 1351.4792 1360.4650 1364.9391 1374.7364 1385.5539 1386.1504 1456.6745 1459.1489 1459.5870 1461.8757 1471.8631 1475.8573 1477.9793 1481.8228 1486.5385 1490.8909 1643.6676 2843.0130 2845.0022 2860.0207 2954.4583 2964.4955 2976.1140 2981.3324 2982.3630 3003.3254 3017.0128 3026.6025 3031.9078 3034.8521 3047.6490 3073.4022 3074.8743 3089.4702 3090.6963 3439.5749 3564.0985 3.1171 2.8414 1.7192 1.9534 2.1464 2.1127 3.0173 1.3101 1.2246 1.1303 2.1180 1.9766 2.1074 2.4473 2.2563 2.6577 2.5184 2.7539 1.5002 2.1339 1.1972 1.1655 1.1393 1.3659 1.8151 2.0162 1.6863 1.3162 3.2944 2.3338 2.4932 1.9369 2.2506 2.0748 3.0952 1.9273 1.6738 1.9827 2.2465 1.3839 1.4265 1.1104 1.1466 1.2690 1.1980 1.1893 1.3143 1.5239 1.3239 1.3092 1.3612 1.2386 1.2367 1.0706 1.0705 1.0720 1.0550 1.0596 1.0736 1.0684 1.0698 1.0708 1.0762 1.0877 1.0723 1.0719 1.0709 1.0630 1.0597 1.0608 1.0357 1.0357 1.0943 1.0985 1.0870 1.0918 1.0873 1.1039 1.0985 1.0979 1.1001 1.1002 1.0445 1.0967 0.0014 0.0031 0.0037 0.0072 0.0090 0.0212 0.0468 0.0281 0.0305 0.0403 0.0865 0.0974 0.1078 0.1678 0.2257 0.2909 0.3156 0.4296 0.3573 0.6126 0.3895 0.4297 0.4251 0.5443 0.8039 0.9993 0.8695 0.7704 1.9688 1.4965 1.6588 1.3141 1.5545 1.4418 2.1663 1.3799 1.2424 1.6491 1.9171 1.2578 1.3226 1.0713 1.1110 1.2440 1.1793 1.2453 1.4025 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