Gaussian 09 GINC-KIMIK2146 EGARCIAP opt freq calcfc EM64L-G09RevD.01 29-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 26 26 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt=(calcfc,maxstep=9) freq=noraman wb97xd 6-31+g(d,p)nosymm scf=(xqc,maxcyc=1024) 172.0972 1 1 AuxInfo=1/0/N:1;6;12;13;14;15;17;23;2;21;3;9;22;4;5;7;8;10;11;16;18;19;20;24;25;26/rA:26nC0N0O0H0H0C0H0H0O0H0H0C0C0C0C0H0C0H0H0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3451,.7183,.6379;1.5785,.7131,.9874;2.0726,-.7228,1.0754;2.7422,-.869,.2763;2.5663,-.7387,1.9128;-.2542,2.0969,.5981;-1.0679,2.121,1.3331;.49,2.8408,.8906;3.5668,-1.0419,-.8724;4.2101,-.3798,-1.1511;3.861,-1.9056,-1.1841;-.4908,-.4522,.2769;-1.6523,-.7293,.9957;-.1678,-1.2488,-.8223;-2.4233,-1.8203,.5966;-1.9529,-.1332,1.8508;-1.0244,-2.2986,-1.1448;.706,-1.0465,-1.4341;-3.3267,-2.0788,1.1411;-.8155,-2.9334,-2.0013;-2.1247,-2.5902,-.4502;-.7918,2.4142,-.6885;-.9164,3.8261,-.9027;.0662,4.3089,-.8635;-1.3419,3.9345,-1.898;-1.5896,4.2702,-.1613; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30685.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,maxstep=9) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=( 1/8=9,10=4,14=-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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/8=9,10=4,14=-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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/8=9,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq calcfc 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 12 14 16 1 1 12 1 1 16 1 1 12 12 12 12 1 12 1 1 1 14 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 1 1 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. 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 1 1 1 2 3 3 4 6 6 6 9 9 12 12 13 13 14 14 15 15 17 17 22 23 23 23 2 6 12 3 4 5 9 7 8 22 10 11 13 14 15 16 17 18 19 21 20 21 23 24 25 26 1.2819 1.5037 1.483 1.521 1.0527 0.9722 1.4245 1.0968 1.0922 1.43 0.9644 0.9642 1.3938 1.3954 1.3943 1.0849 1.3928 1.0856 1.086 1.3333 1.0864 1.3335 1.4334 1.0955 1.0878 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 13 12 12 15 12 12 17 13 13 19 14 14 20 15 6 22 22 22 24 24 25 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 21 22 23 23 23 23 23 23 6 12 12 3 4 5 5 7 8 22 8 22 22 10 11 11 13 14 14 15 16 16 17 18 18 19 21 21 20 21 21 17 23 24 25 26 25 26 26 113.2313 127.2619 119.504 109.404 107.0859 103.3128 109.1855 107.3445 110.2297 112.1581 108.1177 108.6122 110.2397 122.4043 123.0952 108.5418 120.0723 120.7892 119.0583 117.9546 121.8837 120.1556 118.053 121.5921 120.3275 120.1793 123.5549 116.2636 120.3155 123.4842 116.2003 117.8704 112.6896 110.5342 105.6004 110.5829 109.8499 110.382 109.786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 3 3 4 4 9 9 14 14 -1 -2 175.9745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2334 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 6 12 2 2 2 12 12 12 2 2 6 6 1 1 2 2 5 5 1 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 19 14 20 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 17 17 22 22 22 2 2 6 6 6 6 6 6 12 12 12 12 3 3 9 9 9 9 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 23 23 23 3 3 7 8 22 7 8 22 13 14 13 14 4 5 10 11 10 11 23 23 23 15 16 15 16 17 18 17 18 19 21 19 21 20 21 20 21 17 17 15 15 24 25 26 176.8066 -3.816 -118.1312 -0.5959 122.6455 62.4381 179.9734 -56.7852 121.2182 -62.0681 -59.4391 117.2746 109.9729 -134.8114 42.5925 -165.3909 -69.1156 82.901 -158.6957 82.8276 -35.46 178.3596 -2.542 1.5892 -179.3125 -177.2363 0.8637 -0.4898 177.6103 178.9919 -1.5575 -0.1226 179.3279 179.1575 -0.8209 1.0325 -178.9459 0.3049 179.7752 0.9213 -179.0579 61.9081 -179.3381 -60.6347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 121 156 0.10000e-02 0.10000e-05 F 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 312 RedAO= T EigKep= 4.19D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 26 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00066 0.00380 0.00502 0.00648 0.00986 0.01100 0.01503 0.01558 0.01633 0.02135 0.02438 0.02587 0.02703 0.02932 0.03024 0.03568 0.04025 0.04638 0.04813 0.05491 0.06809 0.07336 0.08440 0.08571 0.08745 0.10271 0.10755 0.10961 0.11612 0.11876 0.13013 0.13511 0.13579 0.13718 0.13941 0.16564 0.17690 0.18178 0.19035 0.19347 0.19692 0.21258 0.21454 0.22235 0.23283 0.23602 0.25012 0.27835 0.32482 0.33141 0.33550 0.33819 0.34048 0.34604 0.35828 0.36380 0.36555 0.36862 0.37162 0.37542 0.42977 0.44511 0.45843 0.48556 0.51663 0.53065 0.54925 0.55519 0.57011 0.59901 0.91492 -1.38987097e-10 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 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 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 2.41249 2.86217 2.80760 2.80212 2.11643 1.83342 2.47435 2.08314 2.07550 2.63960 1.82449 1.83415 2.63621 2.64363 2.63559 2.04956 2.63728 2.04826 2.05267 2.52039 2.05320 2.52473 2.68815 2.07213 2.05796 2.07285 1.97435 2.20712 2.10171 1.94699 2.01812 1.79160 1.95546 1.87657 1.91049 1.86683 1.89614 1.95088 1.96073 2.10520 1.98899 1.90380 2.10281 2.10273 2.07759 2.06150 2.12030 2.10138 2.05618 2.10984 2.11704 2.09694 2.15646 2.02975 2.09684 2.15851 2.02780 2.05546 1.96952 1.93430 1.86078 1.93337 1.90907 1.91298 1.91256 3.11950 3.13145 3.12144 -0.01886 -2.09928 -0.04253 2.08602 1.04111 3.09785 -1.05678 1.10142 -2.02885 -2.03879 1.11412 1.00494 3.13934 3.00340 -0.96154 0.96036 -3.00457 3.06881 1.01916 -1.11771 -3.11260 0.03109 0.01783 -3.12167 3.09997 -0.05751 -0.03046 3.09524 -3.13569 0.01474 0.00383 -3.12893 -3.13782 0.01269 0.01974 -3.11294 -0.03275 3.11737 0.01859 -3.11441 1.03710 3.11316 -1.09027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 -0.00002 -0.00003 0.00012 0.00011 0.00012 0.00012 0.00012 0.00013 0.00008 0.00011 0.00007 0.00010 -0.00010 -0.00004 0.00033 0.00027 0.00026 0.00020 0.00004 0.00004 0.00005 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 0.00006 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00008 -0.00003 -0.00009 -0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00008 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00003 -0.00003 0.00014 0.00014 0.00015 0.00015 0.00014 0.00015 0.00007 0.00010 0.00007 0.00009 -0.00011 -0.00004 0.00025 0.00023 0.00017 0.00016 0.00004 0.00005 0.00005 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00009 0.00009 0.00009 2.41249 2.86216 2.80760 2.80212 2.11641 1.83342 2.47435 2.08314 2.07550 2.63960 1.82449 1.83414 2.63621 2.64362 2.63559 2.04956 2.63728 2.04826 2.05267 2.52039 2.05320 2.52474 2.68815 2.07213 2.05796 2.07285 1.97436 2.20711 2.10171 1.94700 2.01819 1.79161 1.95547 1.87656 1.91049 1.86684 1.89614 1.95088 1.96074 2.10520 1.98898 1.90379 2.10282 2.10272 2.07759 2.06150 2.12030 2.10138 2.05618 2.10984 2.11705 2.09694 2.15646 2.02975 2.09684 2.15851 2.02780 2.05546 1.96952 1.93431 1.86078 1.93337 1.90907 1.91297 1.91256 3.11957 3.13145 3.12141 -0.01889 -2.09914 -0.04239 2.08617 1.04126 3.09800 -1.05662 1.10149 -2.02875 -2.03872 1.11422 1.00483 3.13930 3.00365 -0.96131 0.96054 -3.00442 3.06885 1.01921 -1.11766 -3.11257 0.03111 0.01784 -3.12167 3.09994 -0.05753 -0.03046 3.09525 -3.13570 0.01474 0.00383 -3.12892 -3.13782 0.01268 0.01971 -3.11296 -0.03275 3.11737 0.01860 -3.11440 1.03718 3.11325 -1.09018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000804 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.091029e-10 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 1 1 1 2 3 3 4 6 6 6 9 9 12 12 13 13 14 14 15 15 17 17 22 23 23 23 2 6 12 3 4 5 9 7 8 22 10 11 13 14 15 16 17 18 19 21 20 21 23 24 25 26 1.2766 1.5146 1.4857 1.4828 1.12 0.9702 1.3094 1.1024 1.0983 1.3968 0.9655 0.9706 1.395 1.3989 1.3947 1.0846 1.3956 1.0839 1.0862 1.3337 1.0865 1.336 1.4225 1.0965 1.089 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 13 12 12 15 12 12 17 13 13 19 14 14 20 15 6 22 22 22 24 24 25 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 21 22 23 23 23 23 23 23 6 12 12 3 4 5 5 7 8 22 8 22 22 10 11 11 13 14 14 15 16 16 17 18 18 19 21 21 20 21 21 17 23 24 25 26 25 26 26 113.122 126.4587 120.4192 111.5542 115.6295 102.651 112.0395 107.5195 109.4627 106.9617 108.6407 111.7773 112.3417 120.619 113.9605 109.08 120.4823 120.4778 119.0369 118.1155 121.4843 120.4 117.8107 120.8851 121.2977 120.1457 123.5562 116.2964 120.1398 123.6737 116.1846 117.769 112.8451 110.8275 106.6148 110.7742 109.3815 109.6056 109.5818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 3 4 9 14 -1 178.7343 -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 6 12 2 2 2 12 12 12 2 2 6 6 1 1 2 2 5 5 1 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 19 14 20 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 17 17 22 22 2 2 6 6 6 6 6 6 12 12 12 12 3 3 9 9 9 9 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 23 23 3 3 7 8 22 7 8 22 13 14 13 14 4 5 10 11 10 11 23 23 23 15 16 15 16 17 18 17 18 19 21 19 21 20 21 20 21 17 17 15 15 24 25 178.8453 -1.0806 -120.2798 -2.4369 119.5203 59.6512 177.494 -60.5488 63.1068 -116.2444 -116.8142 63.8345 57.5788 179.871 172.0819 -55.0922 55.0248 -172.1493 175.8297 58.3936 -64.0401 -178.3389 1.7812 1.0216 -178.8583 177.6153 -3.2952 -1.7452 177.3442 -179.662 0.8445 0.2193 -179.2742 -179.7838 0.727 1.1308 -178.3585 -1.8763 178.6123 1.065 -178.4427 59.4213 178.3709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0143793526 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 0 172.0972 AuxInfo=1/0/N:1;6;12;13;14;15;17;23;2;21;3;9;22;4;5;7;8;10;11;16;18;19;20;24;25;26/rA:26nC0N0O0H0H0C0H0H0O0H0H0C0C0C0C0H0C0H0H0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3451,.7183,.6379;1.5785,.7131,.9874;2.0726,-.7228,1.0754;2.7422,-.869,.2763;2.5663,-.7387,1.9128;-.2542,2.0969,.5981;-1.0679,2.1211,1.3331;.49,2.8408,.8906;3.5668,-1.0419,-.8724;4.2102,-.3798,-1.1511;3.861,-1.9056,-1.1841;-.4908,-.4522,.2769;-1.6523,-.7293,.9957;-.1678,-1.2488,-.8223;-2.4233,-1.8203,.5966;-1.953,-.1332,1.8508;-1.0244,-2.2986,-1.1448;.706,-1.0465,-1.4341;-3.3267,-2.0788,1.1411;-.8155,-2.9334,-2.0013;-2.1247,-2.5902,-.4502;-.7918,2.4142,-.6885;-.9164,3.8261,-.9027;.0662,4.3089,-.8635;-1.3419,3.9345,-1.8979;-1.5896,4.2702,-.1612; 0.000000 1.281915 0.000000 2.291825 1.521043 0.000000 2.897626 2.088712 1.052729 0.000000 2.946464 1.984874 0.972186 1.651076 0.000000 1.503712 2.329192 3.686781 4.228247 4.209971 0.000000 2.108903 3.017460 4.244581 4.957181 4.660574 1.096801 0.000000 2.142366 2.391945 3.903580 4.383171 4.262453 1.092164 1.772232 0.000000 3.969682 3.239116 2.475519 1.424549 2.974942 5.158845 6.028949 5.258309 0.000000 4.398287 3.562740 3.105469 2.105164 3.495523 5.396643 6.346891 5.327310 0.964359 0.000000 4.750360 4.096650 3.114918 2.111659 3.553728 6.010850 6.844245 6.180296 0.964222 1.565598 0.000000 1.483000 2.478839 2.698555 3.259747 3.479104 2.580100 2.840842 3.490346 4.258204 4.913574 4.815035 0.000000 2.492652 3.538135 3.725785 4.455151 4.317104 3.178074 2.929182 4.164883 5.552100 6.252915 6.044083 1.393760 0.000000 2.502988 3.189565 2.982904 3.133558 3.900816 3.635698 4.100242 4.482338 3.740589 4.475412 4.097911 1.395392 2.403935 0.000000 3.756384 4.752363 4.652696 5.262130 5.272428 4.477614 4.232473 5.504490 6.216488 7.009430 6.532239 2.389230 1.394260 2.725329 0.000000 2.734436 3.732633 4.141765 5.006464 4.560027 3.070518 2.476451 3.966662 6.221625 6.859726 6.793645 2.171845 1.084892 3.402515 2.154224 0.000000 3.762381 4.515666 4.123629 4.272056 4.967428 4.790701 5.067090 5.731446 4.767811 5.575122 4.901262 2.390607 2.727397 1.392796 2.284350 3.811172 0.000000 2.745582 3.117857 2.875835 2.665209 3.841546 3.864250 4.564816 4.534537 2.915434 3.578262 3.279406 2.170904 3.400859 1.085607 3.809808 4.323713 2.155318 0.000000 4.643173 5.646122 5.567402 6.248421 6.092500 5.212576 4.772591 6.231527 7.255955 8.058817 7.556376 3.381544 2.155401 3.810874 1.086008 2.485201 3.251829 4.894832 0.000000 4.652736 5.287763 4.763920 4.701798 5.619077 5.689952 6.060518 6.588549 4.904773 5.700983 4.857329 3.384069 3.813171 2.155825 3.251623 4.896313 1.086371 2.489380 4.112310 0.000000 4.269711 5.166422 4.840747 5.213183 5.569345 5.154238 5.147141 6.174954 5.913410 6.745930 6.069229 2.787343 2.403472 2.401568 1.333298 3.370629 1.333515 3.371001 2.058776 2.058565 0.000000 2.434766 3.364619 4.599693 4.919297 5.290008 1.430000 2.061318 2.078058 5.565587 5.748062 6.368268 3.039566 3.668637 3.718197 4.716371 3.779588 4.740578 3.843970 5.473566 5.506499 5.184364 0.000000 3.690945 4.414474 5.791310 6.067862 6.394763 2.383468 2.815830 2.482847 6.617916 6.635714 7.466891 4.458259 4.989691 5.130387 6.033201 4.932691 6.130385 5.162999 6.697261 6.848918 6.544683 1.433411 0.000000 3.901831 4.317725 5.753510 5.938901 6.279835 2.670557 3.301202 2.326322 6.394129 6.264097 7.288541 4.927328 5.638557 5.562712 6.774637 5.583546 6.702750 5.423564 7.505449 7.383938 7.250356 2.087194 1.095493 0.000000 4.429499 5.218345 6.495382 6.669367 7.185681 3.284812 3.715313 3.511085 7.064767 7.070778 7.854026 4.969639 5.497358 5.422339 6.364704 5.565274 6.286448 5.405491 7.023854 6.888833 6.729059 2.019063 1.087794 1.786808 0.000000 4.122778 4.899868 6.314305 6.735457 6.830891 2.661389 2.669088 2.733848 7.437159 7.499240 8.300270 4.868270 5.132009 5.737358 6.193776 4.854856 6.665994 5.929313 6.709888 7.475069 6.887259 2.087788 1.095486 1.798924 1.786102 0.000000 0.7053324 0.6227096 0.4041636 -10.54912 -10.50732 -10.48151 -10.46403 -10.46282 -10.45263 -10.45252 -10.45113 -1.42371 -1.34231 -1.26664 -1.20026 -1.17355 -1.05824 -0.99665 -0.98593 -0.90356 -0.89670 -0.88069 -0.86008 -0.84918 -0.83372 -0.79114 -0.75885 -0.72345 -0.71975 -0.70364 -0.69542 -0.69034 -0.68895 -0.65365 -0.64655 -0.63219 -0.62259 -0.61606 -0.61134 -0.59049 -0.57536 -0.57242 -0.53601 -0.49917 -0.47341 -0.46973 -0.46038 -0.13993 -0.10712 -0.08107 -0.07709 -0.07078 -0.04707 -0.03140 -0.02281 -0.01035 -0.00263 0.00062 0.01063 0.01180 0.01504 0.02361 0.02960 0.03596 0.03993 0.04272 0.04668 0.04971 0.06237 0.07023 0.07349 0.07613 0.08375 0.08887 0.09371 0.10282 0.10530 0.10795 0.11219 0.12109 0.12414 0.13292 0.13566 0.14126 0.14905 0.15071 0.15503 0.15638 0.16585 0.16970 0.17097 0.18586 0.18689 0.19482 0.19575 0.20304 0.20534 0.20877 0.21056 0.21759 0.22029 0.22419 0.22639 0.23180 0.23796 0.24367 0.24853 0.26036 0.26804 0.27103 0.28018 0.28711 0.28831 0.30163 0.30568 0.30889 0.31199 0.32100 0.34121 0.34714 0.35508 0.36027 0.38586 0.39956 0.43541 0.45433 0.53684 0.53939 0.60338 0.61402 0.63053 0.64965 0.67189 0.68197 0.68824 0.68870 0.70133 0.70808 0.72526 0.72871 0.74779 0.75323 0.76927 0.78386 0.80928 0.83037 0.84913 0.85104 0.86416 0.87837 0.88694 0.89331 0.91224 0.91713 0.92658 0.93341 0.94389 0.95036 0.95841 0.96814 0.98459 0.98618 0.99741 1.02059 1.02963 1.03655 1.05470 1.06012 1.06932 1.07540 1.08183 1.09990 1.11913 1.12419 1.13486 1.15482 1.16360 1.17713 1.18847 1.20033 1.21141 1.24125 1.24513 1.25163 1.28178 1.31101 1.35089 1.35366 1.36971 1.37412 1.38325 1.39154 1.40256 1.42109 1.43345 1.45206 1.46078 1.46926 1.48400 1.51202 1.53054 1.56602 1.58296 1.62855 1.63520 1.67084 1.70502 1.71647 1.72833 1.75481 1.78621 1.82121 1.82932 1.84120 1.86226 1.88468 1.91176 1.92189 1.93452 1.94011 1.95079 1.96666 1.96934 2.00141 2.01589 2.02689 2.06184 2.07540 2.08435 2.09126 2.10085 2.10723 2.11735 2.12703 2.15189 2.16989 2.22349 2.23352 2.24792 2.27972 2.29127 2.29331 2.32615 2.36638 2.37292 2.39092 2.40368 2.41425 2.43831 2.46090 2.48906 2.49090 2.50658 2.51208 2.52670 2.54753 2.55731 2.57807 2.58265 2.60580 2.62591 2.64412 2.65452 2.65971 2.66684 2.67465 2.68908 2.71480 2.74981 2.76778 2.79195 2.80336 2.83076 2.84400 2.86779 2.88402 2.90491 2.94323 2.95857 3.01181 3.04069 3.06559 3.21739 3.22545 3.23228 3.24230 3.26213 3.29661 3.34116 3.35419 3.40430 3.41210 3.43321 3.46067 3.51141 3.64886 3.79347 4.09070 4.21004 4.25349 4.27932 4.30079 4.34520 4.40959 4.47446 4.48370 4.56869 4.57536 4.61446 4.76627 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 C N O H H C H H O H H C C C C H C H H H N O C H H H -0.542373 -0.093911 -0.401559 0.569476 0.453993 -0.079525 0.175181 0.172543 -0.772339 0.426130 0.431987 -0.057872 0.312472 0.491455 -0.325960 0.177779 -0.431885 0.165065 0.186240 0.179323 -0.084991 -0.276413 -0.174598 0.151785 0.189483 0.158515 1.00000 9.9864 0.2407 1.8344 10.1564 -30.1911 -57.2359 -62.0762 -18.0231 -8.5876 1.4798 19.6433 -7.4015 -12.2418 -18.0231 -8.5876 1.4798 195.7643 71.4800 4.4395 30.5727 -40.0306 -9.7761 31.1422 -9.6003 -17.6987 12.6818 -686.3462 -1593.0638 -379.0423 -226.8586 -198.0375 -201.2099 -29.5534 11.8969 -6.3313 -468.1050 -189.7287 -318.4254 -6.3404 -31.2052 -50.5935 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 0 172.0972 AuxInfo=1/0/N:1;6;12;13;14;15;17;23;2;21;3;9;22;4;5;7;8;10;11;16;18;19;20;24;25;26/rA:26nC0N0O0H0H0C0H0H0O0H0H0C0C0C0C0H0C0H0H0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4166,.9533,.7633;1.507,.9945,1.426;2.0592,-.363,1.6513;2.2621,-.963,.7276;2.8695,-.1822,2.1533;-.1937,2.3208,.5365;-1.1959,2.3172,.9957;.4191,3.0826,1.0371;2.4796,-1.6455,-.3684;2.9418,-2.4926,-.3367;1.7005,-1.7305,-.941;-.2506,-.265,.2361;-.7234,-1.2463,1.1077;-.4016,-.4511,-1.1422;-1.31,-2.3861,.5582;-.6435,-1.1345,2.1835;-.9908,-1.6388,-1.5781;-.0841,.3108,-1.8446;-1.6943,-3.1684,1.2065;-1.1234,-1.8241,-2.6405;-1.4282,-2.5949,-.7538;-.2575,2.5145,-.8453;-.9022,3.7309,-1.2033;-.3761,4.592,-.7742;-.8697,3.7925,-2.2901;-1.946,3.7319,-.866; 0.000000 1.276636 0.000000 2.284617 1.482820 0.000000 2.660690 2.211280 1.119966 0.000000 3.039451 1.941701 0.970203 1.735252 0.000000 1.514594 2.332894 3.677139 4.104958 4.273431 0.000000 2.124707 3.039760 4.267239 4.773813 4.910675 1.102351 0.000000 2.146812 2.386352 3.865176 4.456339 4.231946 1.098308 1.787576 0.000000 3.505809 3.337031 2.429159 1.309369 2.941482 4.867990 5.574353 5.345671 0.000000 4.411424 4.162403 3.043998 1.983519 3.397482 5.810560 6.483041 6.271667 0.965480 0.000000 3.428660 3.614649 2.952731 1.920598 3.652163 4.709994 5.340763 5.359132 0.970588 1.576970 0.000000 1.485718 2.468073 2.710647 2.653734 3.663002 2.603857 2.852844 3.506623 3.118492 3.934608 2.709193 0.000000 2.501240 3.177611 2.969603 3.022902 3.890335 3.651154 3.596459 4.477625 3.549261 4.131907 3.210403 1.395024 0.000000 2.504555 3.511158 3.723866 3.294488 4.651122 3.247308 3.586803 4.231991 3.213537 3.999365 2.469051 1.398946 2.407823 0.000000 3.764905 4.485210 4.079124 3.848897 4.986983 4.837500 4.725002 5.755438 3.970898 4.346219 3.426448 2.392701 1.394693 2.731380 0.000000 2.738504 3.119488 2.860609 3.254502 3.639961 3.854049 3.691916 4.497404 4.065377 4.588022 3.951226 2.168595 1.084582 3.403770 2.156942 0.000000 3.765886 4.711480 4.621645 4.044110 5.563045 4.559107 4.724033 5.578356 3.675237 4.211387 2.767255 2.393005 2.727463 1.395590 2.285656 3.811148 0.000000 2.732158 3.700757 4.155623 3.707204 4.994984 3.118004 3.650901 4.029869 3.546668 4.391915 2.857992 2.165309 3.398414 1.083890 3.814398 4.315959 2.166589 0.000000 4.651866 5.256025 4.707034 4.554771 5.535500 5.729863 5.512213 6.600658 4.713838 4.932601 4.266565 3.384552 2.155613 3.817120 1.086225 2.489036 3.254006 4.899645 0.000000 4.655239 5.603550 5.539256 4.852568 6.451328 5.304531 5.511579 6.322894 4.263327 4.720219 3.297216 3.386308 3.813449 2.156591 3.253007 4.896594 1.086505 2.504307 4.114844 0.000000 4.277169 5.123515 4.788254 4.298344 5.722082 5.230003 5.219543 6.233209 4.039830 4.390974 3.251269 2.791912 2.404249 2.408381 1.333731 3.372858 1.336030 3.382251 2.059695 2.060717 0.000000 2.340828 3.253043 4.458747 4.573314 5.103117 1.396817 2.075763 2.079354 5.002499 5.963658 4.675770 2.982509 4.263204 2.983965 5.205153 4.757923 4.280734 2.425900 6.210421 4.774535 5.242621 0.000000 3.649953 4.495006 5.803397 5.981138 6.387886 2.348933 2.630649 2.680552 6.406258 7.366131 6.055579 4.297005 5.490483 4.212376 6.378654 5.933761 5.383510 3.574621 7.350834 5.742213 6.363569 1.422508 0.000000 4.028968 4.618267 6.030439 6.330338 6.472788 2.628619 2.996512 2.488239 6.872160 7.835274 6.656872 4.962585 6.143920 5.056621 7.165282 6.450731 6.312436 4.422638 8.116890 6.723697 7.263535 2.082089 1.096523 0.000000 4.363357 5.223619 6.432848 6.444299 7.037283 3.257707 3.616495 3.637986 6.669535 7.605637 6.239320 4.819568 6.079092 4.420976 6.817714 6.658751 5.479048 3.596894 7.833208 5.633216 6.593230 2.023714 1.089025 1.783510 0.000000 3.994674 4.966851 6.256792 6.503061 6.901145 2.651230 2.455623 3.104342 6.982155 7.931916 6.568133 4.479377 5.492998 4.467580 6.313723 5.888805 5.501248 4.016003 7.209214 5.890214 6.348980 2.081730 1.096903 1.792409 1.786026 0.000000 0.9511027 0.5943597 0.4582104 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= 311 311 311 311 311 MxSgAt= 26 MxSgA2= 26. 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. NBasis= 312 RedAO= T EigKep= 4.31D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 311 311 311 311 312 MxSgAt= 26 MxSgA2= 26. 1 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. 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= 2952789440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2399563008. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 1.59D-14 1.23D-09 XBig12= 1.67D-01 8.15D-02. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.59D-14 1.23D-09 XBig12= 4.07D-02 5.66D-02. 75 vectors produced by pass 2 Test12= 1.59D-14 1.23D-09 XBig12= 1.42D-03 8.60D-03. 75 vectors produced by pass 3 Test12= 1.59D-14 1.23D-09 XBig12= 2.01D-05 9.18D-04. 75 vectors produced by pass 4 Test12= 1.59D-14 1.23D-09 XBig12= 1.75D-07 4.33D-05. 75 vectors produced by pass 5 Test12= 1.59D-14 1.23D-09 XBig12= 1.20D-09 3.18D-06. 73 vectors produced by pass 6 Test12= 1.59D-14 1.23D-09 XBig12= 7.55D-12 2.30D-07. 47 vectors produced by pass 7 Test12= 1.59D-14 1.23D-09 XBig12= 2.15D-13 5.57D-08. 15 vectors produced by pass 8 Test12= 1.59D-14 1.23D-09 XBig12= 6.02D-15 7.97D-09. 3 vectors produced by pass 9 Test12= 1.59D-14 1.23D-09 XBig12= 4.27D-16 1.76D-09. 1 vectors produced by pass 10 Test12= 1.59D-14 1.23D-09 XBig12= 2.01D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 589 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 139.283 9.235 128.968 -9.266 14.812 120.711 3.92896423e+00 9.46796888e-02 7.21710106e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 7 8 1 1 6 1 1 8 1 1 6 6 6 6 1 6 1 1 1 7 8 6 1 1 1 0.000813198 -0.007178257 -0.008616914 -0.002691416 0.002292533 -0.000734955 -0.000845282 0.000688144 0.001859287 0.000081956 0.000228682 -0.000949230 0.000070199 -0.000192504 -0.000090713 -0.012580219 0.020330214 -0.013382396 -0.000187665 -0.001268607 0.004886202 0.003908823 -0.000163629 0.002359907 0.000254246 -0.000216733 0.000483048 -0.000319273 0.000067179 -0.000118199 -0.000172784 0.000078523 -0.000077462 -0.000947543 0.001566495 -0.001498745 0.000322215 -0.000170525 -0.000352874 0.000401583 -0.000222832 0.000324984 0.000314031 0.000015571 0.000000269 -0.000228165 0.000045280 -0.000120880 0.000549992 0.000588775 0.000552222 -0.000598907 0.000473282 -0.000039855 -0.000021484 0.000068286 0.000013156 0.000061293 0.000189576 -0.000055619 -0.000233058 -0.000024509 0.000246035 0.012376860 -0.010599508 0.012423172 0.000172865 -0.009718083 0.003224592 0.000067509 0.001176397 0.000260619 -0.000512770 0.000715972 -0.000486185 -0.000056203 0.001230277 -0.000109467 0.020330214 0.004355196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.337799847965 -647.337800582037 -0.000000734072 -647.337800625357 -0.000000043320 -647.337800627142 -0.000000001786 -647.337800627811 -0.000000000668 -647.337800627806 0.000000000005 -647.337800627810 -0.000000000003 -647.337800627830 -0.000000000020 -647.337800628 8 6.415728720591e+02 -3.157416679914e+03 1.036948416230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2399870654. IVT= 316250 IEndB= 316250 NGot= 2952790016 MDV= 568251355 LenX= 568251355 LenY= 568153570 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT35308.500S 2024-12-29T11:39:47.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 17 21 22 23 C N O C O C C C C C N O C -0.542373 -0.093911 0.621910 0.268198 0.085778 -0.057872 0.490251 0.656519 -0.139720 -0.252562 -0.084991 -0.276413 0.325185 1.00000 -10.54368 -10.50781 -10.49613 -10.48253 -10.48177 -10.46804 -10.46530 -10.45755 -1.41935 -1.35583 -1.28738 -1.20012 -1.18908 -1.07191 -1.01264 -0.99047 -0.91688 -0.89359 -0.88538 -0.87714 -0.85961 -0.83769 -0.80194 -0.75973 -0.73510 -0.71889 -0.71360 -0.70763 -0.70058 -0.69777 -0.67067 -0.66002 -0.65057 -0.64002 -0.61674 -0.61400 -0.59861 -0.57514 -0.56748 -0.54642 -0.51633 -0.49219 -0.48197 -0.47721 -0.14002 -0.10165 -0.09741 -0.09431 -0.06034 -0.04362 -0.03173 -0.02501 -0.01496 -0.00590 -0.00307 0.00071 0.00334 0.01954 0.02162 0.02717 0.02843 0.02927 0.03654 0.04285 0.04489 0.05866 0.06290 0.07049 0.07460 0.07667 0.08209 0.09152 0.09545 0.09852 0.10462 0.10951 0.11443 0.12157 0.12582 0.13923 0.14193 0.14380 0.14726 0.15592 0.16452 0.17079 0.17311 0.17840 0.18312 0.18997 0.19145 0.19547 0.19977 0.20281 0.20383 0.20554 0.21150 0.21286 0.21828 0.22571 0.23069 0.23685 0.24481 0.25169 0.25394 0.26042 0.27032 0.27431 0.28164 0.28842 0.28974 0.29419 0.30227 0.31063 0.31919 0.32608 0.33911 0.35544 0.36124 0.37645 0.39060 0.40295 0.42825 0.52206 0.52774 0.59460 0.60465 0.64816 0.64881 0.65641 0.66374 0.66971 0.67662 0.68318 0.69756 0.70755 0.71368 0.73929 0.75672 0.77238 0.78427 0.79309 0.82675 0.84280 0.86318 0.87155 0.87367 0.88764 0.89520 0.89959 0.91907 0.92288 0.92989 0.93849 0.95129 0.96373 0.96857 0.97803 0.98532 0.99670 1.02591 1.04165 1.05390 1.05959 1.06632 1.07684 1.08742 1.09596 1.09976 1.10902 1.12046 1.14068 1.16138 1.17454 1.18367 1.20047 1.21142 1.21745 1.22381 1.22849 1.25684 1.30002 1.31786 1.33217 1.33536 1.36526 1.37594 1.38576 1.39506 1.40553 1.41777 1.43054 1.44341 1.48010 1.49466 1.51367 1.51906 1.53976 1.58664 1.59502 1.61143 1.64509 1.68033 1.69020 1.71084 1.72512 1.76534 1.77894 1.81909 1.83090 1.85037 1.86279 1.86686 1.91491 1.91961 1.93071 1.94456 1.94928 1.96070 1.99509 2.00540 2.02043 2.02811 2.05371 2.06795 2.08190 2.08739 2.09989 2.10159 2.11384 2.13430 2.15096 2.16203 2.22624 2.23646 2.24354 2.27156 2.29162 2.31070 2.33362 2.34867 2.36180 2.38583 2.39607 2.41973 2.43205 2.43735 2.47246 2.48577 2.49451 2.51507 2.52042 2.53800 2.56026 2.56510 2.58311 2.59823 2.61345 2.62441 2.63051 2.63403 2.66286 2.69151 2.70136 2.71700 2.73151 2.75582 2.77830 2.81393 2.82980 2.85927 2.87533 2.89597 2.93761 2.94652 2.97957 3.02537 3.03708 3.09302 3.20623 3.22022 3.23165 3.24591 3.28232 3.29833 3.32778 3.38775 3.39519 3.44245 3.44868 3.47994 3.50318 3.63127 3.77931 4.09584 4.22432 4.28661 4.31339 4.32064 4.33700 4.44569 4.46566 4.47724 4.55138 4.58903 4.65894 4.75419 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 C N O H H C H H O H H C C C C H C H H H N O C H H H -0.216638 -0.157581 -0.334305 0.557590 0.455263 0.030754 0.175596 0.183122 -0.691869 0.452909 0.423215 -0.671366 0.222178 0.471611 -0.301065 0.195057 -0.315154 0.224667 0.192237 0.195674 -0.103356 -0.305952 -0.183201 0.160051 0.182430 0.158135 1.00000 2.33374766e+00 -4.25830422e-01 9.53588739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9318 -1.0824 2.4238 6.4986 -52.9162 -51.5619 -60.6535 -18.3445 6.1366 -3.4416 2.1277 3.4820 -5.6096 -18.3445 6.1366 -3.4416 69.0080 35.8755 -3.5104 16.7933 -36.0626 30.0377 10.4154 -9.9093 -3.7666 11.7059 -589.6717 -1618.5200 -531.9585 -137.4109 -46.0175 -163.8986 -59.7345 -80.7494 18.6238 -355.1601 -165.7308 -374.1780 -8.5197 -71.5604 -11.9334 0 -647.3378006 9.236E-9 4.761E-6 1.5818714,2.5887541,-4.1706255,-13.6386548,4.5624419,-2.5587155 C01 [X(C8H13N2O3)] 2.1251485 -0.5266704 0.9061497 0.000000928 0.000002181 -0.000000924 -0.000000883 0.000001377 -0.000003794 0.000010298 0.000002423 -0.000011565 0.000002366 0.000004249 -0.000003316 0.000006647 0.000004033 -0.000006743 -0.000002541 -0.000000900 0.000000981 -0.000001318 -0.000002982 0.000004058 -0.000002733 0.000000446 -0.000000019 0.000002326 0.000005584 -0.000005897 0.000004036 0.000006002 -0.000009733 0.000002650 0.000003286 -0.000004393 0.000001849 -0.000001457 0.000001600 0.000006168 -0.000001946 0.000001516 -0.000001847 0.000000750 0.000000465 0.000006461 -0.000003227 0.000002709 0.000008831 -0.000002386 0.000001772 -0.000000010 -0.000001039 0.000001564 -0.000004070 0.000000186 0.000000740 0.000010258 -0.000004108 0.000003572 -0.000003137 -0.000001188 0.000002464 0.000003787 -0.000003553 0.000004245 -0.000006727 -0.000000681 0.000002678 -0.000010093 -0.000001765 0.000004178 -0.000010840 -0.000000603 0.000002917 -0.000013193 -0.000000996 0.000004023 -0.000009213 -0.000003688 0.000006900 172.0972 AuxInfo=1/0/N:1;6;12;13;14;15;17;23;2;21;3;9;22;4;5;7;8;10;11;16;18;19;20;24;25;26/rA:26nC0N0O0H0H0C0H0H0O0H0H0C0C0C0C0H0C0H0H0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4166,.9533,.7633;1.507,.9945,1.426;2.0592,-.363,1.6513;2.2621,-.963,.7276;2.8695,-.1822,2.1533;-.1937,2.3208,.5365;-1.1959,2.3172,.9957;.4191,3.0826,1.0371;2.4796,-1.6455,-.3684;2.9418,-2.4926,-.3367;1.7005,-1.7305,-.941;-.2506,-.265,.2361;-.7234,-1.2463,1.1077;-.4016,-.4511,-1.1422;-1.31,-2.3861,.5582;-.6435,-1.1345,2.1835;-.9908,-1.6388,-1.5781;-.0841,.3108,-1.8446;-1.6943,-3.1684,1.2065;-1.1234,-1.8241,-2.6405;-1.4282,-2.5949,-.7538;-.2575,2.5145,-.8453;-.9022,3.7309,-1.2033;-.3761,4.592,-.7742;-.8697,3.7925,-2.2901;-1.946,3.7319,-.866; Gaussian 09 GINC-KIMIK2146 EGARCIAP opt freq calcfc EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 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 0 172.0972 AuxInfo=1/0/N:1;6;12;13;14;15;17;23;2;21;3;9;22;4;5;7;8;10;11;16;18;19;20;24;25;26/rA:26nC0N0O0H0H0C0H0H0O0H0H0C0C0C0C0H0C0H0H0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4166,.9533,.7633;1.507,.9945,1.426;2.0592,-.363,1.6513;2.2621,-.963,.7276;2.8695,-.1822,2.1533;-.1937,2.3208,.5365;-1.1959,2.3172,.9957;.4191,3.0826,1.0371;2.4796,-1.6455,-.3684;2.9418,-2.4926,-.3367;1.7005,-1.7305,-.941;-.2506,-.265,.2361;-.7234,-1.2463,1.1077;-.4016,-.4511,-1.1422;-1.31,-2.3861,.5582;-.6435,-1.1345,2.1835;-.9908,-1.6388,-1.5781;-.0841,.3108,-1.8446;-1.6943,-3.1684,1.2065;-1.1234,-1.8241,-2.6405;-1.4282,-2.5949,-.7538;-.2575,2.5145,-.8453;-.9022,3.7309,-1.2033;-.3761,4.592,-.7742;-.8697,3.7925,-2.2901;-1.946,3.7319,-.866; opt freq calcfc Redundant internal coordinates found in file. 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 12 14 16 1 1 12 1 1 16 1 1 12 12 12 12 1 12 1 1 1 14 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 1 1 2 0 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-30686.chk" Berny optimization. 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 1 1 1 2 3 3 4 6 6 6 9 9 12 12 13 13 14 14 15 15 17 17 22 23 23 23 2 6 12 3 4 5 9 7 8 22 10 11 13 14 15 16 17 18 19 21 20 21 23 24 25 26 1.2766 1.5146 1.4857 1.4828 1.12 0.9702 1.3094 1.1024 1.0983 1.3968 0.9655 0.9706 1.395 1.3989 1.3947 1.0846 1.3956 1.0839 1.0862 1.3337 1.0865 1.336 1.4225 1.0965 1.089 1.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 13 12 12 15 12 12 17 13 13 19 14 14 20 15 6 22 22 22 24 24 25 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 21 22 23 23 23 23 23 23 6 12 12 3 4 5 5 7 8 22 8 22 22 10 11 11 13 14 14 15 16 16 17 18 18 19 21 21 20 21 21 17 23 24 25 26 25 26 26 113.122 126.4587 120.4192 111.5542 115.6295 102.651 112.0395 107.5195 109.4627 106.9617 108.6407 111.7773 112.3417 120.619 113.9605 109.08 120.4823 120.4778 119.0369 118.1155 121.4843 120.4 117.8107 120.8851 121.2977 120.1457 123.5562 116.2964 120.1398 123.6737 116.1846 117.769 112.8451 110.8275 106.6148 110.7742 109.3815 109.6056 109.5818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 3 3 4 4 9 9 14 14 -1 -2 178.7343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4187 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 6 12 2 2 2 12 12 12 2 2 6 6 1 1 2 2 5 5 1 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 19 14 20 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 17 17 22 22 22 2 2 6 6 6 6 6 6 12 12 12 12 3 3 9 9 9 9 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 23 23 23 3 3 7 8 22 7 8 22 13 14 13 14 4 5 10 11 10 11 23 23 23 15 16 15 16 17 18 17 18 19 21 19 21 20 21 20 21 17 17 15 15 24 25 26 178.8453 -1.0806 -120.2798 -2.4369 119.5203 59.6512 177.494 -60.5488 63.1068 -116.2444 -116.8142 63.8345 57.5788 179.871 172.0819 -55.0922 55.0248 -172.1493 175.8297 58.3936 -64.0401 -178.3389 1.7812 1.0216 -178.8583 177.6153 -3.2952 -1.7452 177.3442 -179.662 0.8445 0.2193 -179.2742 -179.7838 0.727 1.1308 -178.3585 -1.8763 178.6123 1.065 -178.4427 59.4213 178.3709 -62.4677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00025 0.00052 0.00293 0.00444 0.00672 0.00980 0.01285 0.01470 0.01573 0.01783 0.02109 0.02369 0.02481 0.02701 0.02930 0.03135 0.03686 0.04110 0.04763 0.05200 0.05906 0.07013 0.07576 0.08559 0.08612 0.08739 0.10283 0.10530 0.11267 0.11646 0.11829 0.13004 0.13284 0.13557 0.13691 0.14853 0.15870 0.16681 0.18030 0.19018 0.19416 0.20071 0.21240 0.22431 0.23264 0.24678 0.25353 0.27163 0.27480 0.32198 0.32584 0.33385 0.33609 0.33791 0.34398 0.35804 0.36470 0.36625 0.37044 0.37803 0.39047 0.42753 0.43404 0.45280 0.48159 0.51669 0.52371 0.52525 0.54630 0.56489 0.62552 0.90464 Angle between quadratic step and forces= 75.85 degrees. 1 2 0.00016310 0.00000001 0.00000001 0.00000000 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 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 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 2.41249 2.86217 2.80760 2.80212 2.11643 1.83342 2.47435 2.08314 2.07550 2.63960 1.82449 1.83415 2.63621 2.64363 2.63559 2.04956 2.63728 2.04826 2.05267 2.52039 2.05320 2.52473 2.68815 2.07213 2.05796 2.07285 1.97435 2.20712 2.10171 1.94699 2.01812 1.79160 1.95546 1.87657 1.91049 1.86683 1.89614 1.95088 1.96073 2.10520 1.98899 1.90380 2.10281 2.10273 2.07759 2.06150 2.12030 2.10138 2.05618 2.10984 2.11704 2.09694 2.15646 2.02975 2.09684 2.15851 2.02780 2.05546 1.96952 1.93430 1.86078 1.93337 1.90907 1.91298 1.91256 3.11950 3.13145 3.12144 -0.01886 -2.09928 -0.04253 2.08602 1.04111 3.09785 -1.05678 1.10142 -2.02885 -2.03879 1.11412 1.00494 3.13934 3.00340 -0.96154 0.96036 -3.00457 3.06881 1.01916 -1.11771 -3.11260 0.03109 0.01783 -3.12167 3.09997 -0.05751 -0.03046 3.09524 -3.13569 0.01474 0.00383 -3.12893 -3.13782 0.01269 0.01974 -3.11294 -0.03275 3.11737 0.01859 -3.11441 1.03710 3.11316 -1.09027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00009 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00002 -0.00002 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 0.00008 0.00010 0.00007 0.00009 -0.00013 -0.00004 0.00023 0.00023 0.00014 0.00014 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00009 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00002 -0.00002 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 0.00008 0.00010 0.00007 0.00009 -0.00013 -0.00004 0.00023 0.00023 0.00014 0.00014 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 0.00004 0.00004 2.41249 2.86216 2.80760 2.80212 2.11640 1.83342 2.47437 2.08314 2.07550 2.63960 1.82449 1.83414 2.63621 2.64362 2.63559 2.04956 2.63728 2.04826 2.05267 2.52039 2.05320 2.52474 2.68815 2.07213 2.05796 2.07285 1.97436 2.20711 2.10171 1.94700 2.01821 1.79161 1.95548 1.87657 1.91049 1.86683 1.89614 1.95088 1.96074 2.10521 1.98899 1.90379 2.10282 2.10272 2.07759 2.06150 2.12030 2.10138 2.05618 2.10984 2.11705 2.09694 2.15646 2.02976 2.09684 2.15851 2.02780 2.05546 1.96952 1.93431 1.86078 1.93337 1.90907 1.91298 1.91256 3.11957 3.13145 3.12142 -0.01888 -2.09919 -0.04244 2.08612 1.04120 3.09795 -1.05668 1.10150 -2.02875 -2.03872 1.11422 1.00481 3.13930 3.00362 -0.96131 0.96050 -3.00443 3.06880 1.01916 -1.11771 -3.11258 0.03110 0.01784 -3.12167 3.09995 -0.05751 -0.03046 3.09526 -3.13570 0.01474 0.00383 -3.12892 -3.13783 0.01268 0.01971 -3.11297 -0.03275 3.11737 0.01860 -3.11440 1.03713 3.11320 -1.09023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000636 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.824784e-10 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 1 1 1 2 3 3 4 6 6 6 9 9 12 12 13 13 14 14 15 15 17 17 22 23 23 23 2 6 12 3 4 5 9 7 8 22 10 11 13 14 15 16 17 18 19 21 20 21 23 24 25 26 1.2766 1.5146 1.4857 1.4828 1.12 0.9702 1.3094 1.1024 1.0983 1.3968 0.9655 0.9706 1.395 1.3989 1.3947 1.0846 1.3956 1.0839 1.0862 1.3337 1.0865 1.336 1.4225 1.0965 1.089 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 13 12 12 15 12 12 17 13 13 19 14 14 20 15 6 22 22 22 24 24 25 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 21 22 23 23 23 23 23 23 6 12 12 3 4 5 5 7 8 22 8 22 22 10 11 11 13 14 14 15 16 16 17 18 18 19 21 21 20 21 21 17 23 24 25 26 25 26 26 113.122 126.4587 120.4192 111.5542 115.6295 102.651 112.0395 107.5195 109.4627 106.9617 108.6407 111.7773 112.3417 120.619 113.9605 109.08 120.4823 120.4778 119.0369 118.1155 121.4843 120.4 117.8107 120.8851 121.2977 120.1457 123.5562 116.2964 120.1398 123.6737 116.1846 117.769 112.8451 110.8275 106.6148 110.7742 109.3815 109.6056 109.5818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 3 4 9 14 -1 178.7343 -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 6 12 2 2 2 12 12 12 2 2 6 6 1 1 2 2 5 5 1 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 19 14 20 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 17 17 22 22 2 2 6 6 6 6 6 6 12 12 12 12 3 3 9 9 9 9 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 23 23 3 3 7 8 22 7 8 22 13 14 13 14 4 5 10 11 10 11 23 23 23 15 16 15 16 17 18 17 18 19 21 19 21 20 21 20 21 17 17 15 15 24 25 178.8453 -1.0806 -120.2798 -2.4369 119.5203 59.6512 177.494 -60.5488 63.1068 -116.2444 -116.8142 63.8345 57.5788 179.871 172.0819 -55.0922 55.0248 -172.1493 175.8297 58.3936 -64.0401 -178.3389 1.7812 1.0216 -178.8583 177.6153 -3.2952 -1.7452 177.3442 -179.662 0.8445 0.2193 -179.2742 -179.7838 0.727 1.1308 -178.3585 -1.8763 178.6123 1.065 -178.4427 59.4213 178.3709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0162916139 0.000000 1.276636 0.000000 2.284617 1.482820 0.000000 2.660690 2.211280 1.119966 0.000000 3.039451 1.941701 0.970203 1.735252 0.000000 1.514594 2.332894 3.677139 4.104958 4.273431 0.000000 2.124707 3.039760 4.267239 4.773813 4.910675 1.102351 0.000000 2.146812 2.386352 3.865176 4.456339 4.231946 1.098308 1.787576 0.000000 3.505809 3.337031 2.429159 1.309369 2.941482 4.867990 5.574353 5.345671 0.000000 4.411424 4.162403 3.043998 1.983519 3.397482 5.810560 6.483041 6.271667 0.965480 0.000000 3.428660 3.614649 2.952731 1.920598 3.652163 4.709994 5.340763 5.359132 0.970588 1.576970 0.000000 1.485718 2.468073 2.710647 2.653734 3.663002 2.603857 2.852844 3.506623 3.118492 3.934608 2.709193 0.000000 2.501240 3.177611 2.969603 3.022902 3.890335 3.651154 3.596459 4.477625 3.549261 4.131907 3.210403 1.395024 0.000000 2.504555 3.511158 3.723866 3.294488 4.651122 3.247308 3.586803 4.231991 3.213537 3.999365 2.469051 1.398946 2.407823 0.000000 3.764905 4.485210 4.079124 3.848897 4.986983 4.837500 4.725002 5.755438 3.970898 4.346219 3.426448 2.392701 1.394693 2.731380 0.000000 2.738504 3.119488 2.860609 3.254502 3.639961 3.854049 3.691916 4.497404 4.065377 4.588022 3.951226 2.168595 1.084582 3.403770 2.156942 0.000000 3.765886 4.711480 4.621645 4.044110 5.563045 4.559107 4.724033 5.578356 3.675237 4.211387 2.767255 2.393005 2.727463 1.395590 2.285656 3.811148 0.000000 2.732158 3.700757 4.155623 3.707204 4.994984 3.118004 3.650901 4.029869 3.546668 4.391915 2.857992 2.165309 3.398414 1.083890 3.814398 4.315959 2.166589 0.000000 4.651866 5.256025 4.707034 4.554771 5.535500 5.729863 5.512213 6.600658 4.713838 4.932601 4.266565 3.384552 2.155613 3.817120 1.086225 2.489036 3.254006 4.899645 0.000000 4.655239 5.603550 5.539256 4.852568 6.451328 5.304531 5.511579 6.322894 4.263327 4.720219 3.297216 3.386308 3.813449 2.156591 3.253007 4.896594 1.086505 2.504307 4.114844 0.000000 4.277169 5.123515 4.788254 4.298344 5.722082 5.230003 5.219543 6.233209 4.039830 4.390974 3.251269 2.791912 2.404249 2.408381 1.333731 3.372858 1.336030 3.382251 2.059695 2.060717 0.000000 2.340828 3.253043 4.458747 4.573314 5.103117 1.396817 2.075763 2.079354 5.002499 5.963658 4.675770 2.982509 4.263204 2.983965 5.205153 4.757923 4.280734 2.425900 6.210421 4.774535 5.242621 0.000000 3.649953 4.495006 5.803397 5.981138 6.387886 2.348933 2.630649 2.680552 6.406258 7.366131 6.055579 4.297005 5.490483 4.212376 6.378654 5.933761 5.383510 3.574621 7.350834 5.742213 6.363569 1.422508 0.000000 4.028968 4.618267 6.030439 6.330338 6.472788 2.628619 2.996512 2.488239 6.872160 7.835274 6.656872 4.962585 6.143920 5.056621 7.165282 6.450731 6.312436 4.422638 8.116890 6.723697 7.263535 2.082089 1.096523 0.000000 4.363357 5.223619 6.432848 6.444299 7.037283 3.257707 3.616495 3.637986 6.669535 7.605637 6.239320 4.819568 6.079092 4.420976 6.817714 6.658751 5.479048 3.596894 7.833208 5.633216 6.593230 2.023714 1.089025 1.783510 0.000000 3.994674 4.966851 6.256792 6.503061 6.901145 2.651230 2.455623 3.104342 6.982155 7.931916 6.568133 4.479377 5.492998 4.467580 6.313723 5.888805 5.501248 4.016003 7.209214 5.890214 6.348980 2.081730 1.096903 1.792409 1.786026 0.000000 0.9511027 0.5943597 0.4582104 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. NBasis= 312 RedAO= T EigKep= 4.31D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 311 311 311 311 312 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -647.337800627835 -647.337800628 1 6.415728723685e+02 -3.157416680566e+03 1.036948416573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2399870654. IVT= 316250 IEndB= 316250 NGot= 2952790016 MDV= 568251355 LenX= 568251355 LenY= 568153570 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2952789440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2399563008. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.59D-14 1.23D-09 XBig12= 5.77D+01 2.76D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.59D-14 1.23D-09 XBig12= 7.29D+00 3.80D-01. 78 vectors produced by pass 2 Test12= 1.59D-14 1.23D-09 XBig12= 1.52D-01 7.31D-02. 78 vectors produced by pass 3 Test12= 1.59D-14 1.23D-09 XBig12= 1.71D-03 6.74D-03. 78 vectors produced by pass 4 Test12= 1.59D-14 1.23D-09 XBig12= 1.28D-05 4.05D-04. 78 vectors produced by pass 5 Test12= 1.59D-14 1.23D-09 XBig12= 7.01D-08 2.44D-05. 76 vectors produced by pass 6 Test12= 1.59D-14 1.23D-09 XBig12= 3.84D-10 1.92D-06. 23 vectors produced by pass 7 Test12= 1.59D-14 1.23D-09 XBig12= 2.27D-12 1.34D-07. 8 vectors produced by pass 8 Test12= 1.59D-14 1.23D-09 XBig12= 1.76D-13 4.44D-08. 7 vectors produced by pass 9 Test12= 1.59D-14 1.23D-09 XBig12= 6.15D-15 8.61D-09. 4 vectors produced by pass 10 Test12= 1.59D-14 1.23D-09 XBig12= 3.12D-16 1.64D-09. 2 vectors produced by pass 11 Test12= 1.59D-14 1.23D-09 XBig12= 1.58D-16 1.50D-09. 1 vectors produced by pass 12 Test12= 1.59D-14 1.23D-09 XBig12= 1.44D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.425 7.160 130.852 11.443 -0.571 116.070 113.980 11.209 134.671 10.533 -0.091 139.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6098S 2024-12-29T11:48:18.000 -10.54368 -10.50781 -10.49613 -10.48253 -10.48177 -10.46804 -10.46530 -10.45755 -1.41935 -1.35583 -1.28738 -1.20012 -1.18908 -1.07191 -1.01264 -0.99047 -0.91688 -0.89359 -0.88538 -0.87714 -0.85961 -0.83769 -0.80194 -0.75973 -0.73510 -0.71889 -0.71360 -0.70763 -0.70058 -0.69777 -0.67067 -0.66002 -0.65057 -0.64002 -0.61674 -0.61400 -0.59861 -0.57514 -0.56748 -0.54642 -0.51633 -0.49219 -0.48197 -0.47721 -0.14002 -0.10165 -0.09741 -0.09431 -0.06034 -0.04362 -0.03173 -0.02501 -0.01496 -0.00590 -0.00307 0.00071 0.00334 0.01954 0.02162 0.02717 0.02843 0.02927 0.03654 0.04285 0.04489 0.05866 0.06290 0.07049 0.07460 0.07667 0.08209 0.09152 0.09545 0.09852 0.10462 0.10951 0.11443 0.12157 0.12582 0.13923 0.14193 0.14380 0.14726 0.15592 0.16452 0.17079 0.17311 0.17840 0.18312 0.18997 0.19145 0.19547 0.19977 0.20281 0.20383 0.20554 0.21150 0.21286 0.21828 0.22571 0.23069 0.23685 0.24481 0.25169 0.25394 0.26042 0.27032 0.27431 0.28164 0.28842 0.28974 0.29419 0.30227 0.31063 0.31919 0.32608 0.33911 0.35544 0.36124 0.37645 0.39060 0.40295 0.42825 0.52206 0.52774 0.59460 0.60465 0.64816 0.64881 0.65641 0.66374 0.66971 0.67662 0.68318 0.69756 0.70755 0.71368 0.73929 0.75672 0.77238 0.78427 0.79309 0.82675 0.84280 0.86318 0.87155 0.87367 0.88764 0.89520 0.89959 0.91907 0.92288 0.92989 0.93849 0.95129 0.96373 0.96857 0.97803 0.98532 0.99670 1.02591 1.04165 1.05390 1.05959 1.06632 1.07684 1.08742 1.09596 1.09976 1.10902 1.12046 1.14068 1.16138 1.17454 1.18367 1.20047 1.21142 1.21745 1.22381 1.22849 1.25684 1.30002 1.31786 1.33217 1.33536 1.36526 1.37594 1.38576 1.39506 1.40553 1.41777 1.43054 1.44341 1.48010 1.49466 1.51367 1.51906 1.53976 1.58664 1.59502 1.61143 1.64509 1.68033 1.69020 1.71084 1.72512 1.76534 1.77894 1.81909 1.83090 1.85037 1.86279 1.86686 1.91491 1.91961 1.93071 1.94456 1.94928 1.96070 1.99509 2.00540 2.02043 2.02811 2.05371 2.06795 2.08190 2.08739 2.09989 2.10159 2.11384 2.13430 2.15096 2.16203 2.22624 2.23646 2.24354 2.27156 2.29162 2.31070 2.33362 2.34867 2.36180 2.38583 2.39607 2.41973 2.43205 2.43735 2.47246 2.48577 2.49451 2.51507 2.52042 2.53800 2.56026 2.56510 2.58311 2.59823 2.61345 2.62441 2.63051 2.63403 2.66286 2.69151 2.70136 2.71700 2.73151 2.75582 2.77830 2.81393 2.82980 2.85927 2.87533 2.89597 2.93761 2.94652 2.97957 3.02537 3.03708 3.09302 3.20623 3.22022 3.23165 3.24591 3.28232 3.29833 3.32778 3.38775 3.39519 3.44245 3.44868 3.47994 3.50318 3.63127 3.77931 4.09584 4.22432 4.28661 4.31339 4.32064 4.33700 4.44569 4.46566 4.47724 4.55138 4.58903 4.65894 4.75419 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 C N O H H C H H O H H C C C C H C H H H N O C H H H -0.216637 -0.157581 -0.334305 0.557590 0.455263 0.030754 0.175596 0.183122 -0.691869 0.452909 0.423215 -0.671366 0.222178 0.471611 -0.301065 0.195057 -0.315154 0.224667 0.192237 0.195674 -0.103356 -0.305952 -0.183201 0.160051 0.182430 0.158135 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 17 21 22 23 C N O C O C C C C C N O C -0.216637 -0.157581 0.678548 0.389471 0.184255 -0.671366 0.417234 0.696277 -0.108828 -0.119480 -0.103356 -0.305952 0.317415 1.00000 2.33374757e+00 -4.25830201e-01 9.53588475e-01 1.03425308e+02 7.15968115e+00 1.30851975e+02 1.14426892e+01 -5.71203522e-01 1.16069563e+02 -22.9294 -9.2224 -0.0012 -0.0012 -0.0011 9.6635 19.1344 42.2677 45.1893 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 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 11.3886 40.7672 45.0165 81.3951 96.0150 114.3710 140.6037 154.6545 197.6969 207.1454 260.6911 306.2160 327.5239 350.0113 383.7132 387.6010 459.5849 491.8011 512.5676 533.1288 624.4737 674.0293 694.9372 748.2175 756.7852 773.0425 821.8244 865.8830 920.8459 1014.1037 1015.3781 1020.3509 1028.4872 1041.5990 1093.9980 1114.6496 1126.4961 1162.1784 1181.3777 1183.7386 1230.1322 1243.2558 1260.0969 1263.9772 1288.3615 1325.6674 1369.7848 1424.6030 1438.5504 1460.1005 1487.3695 1499.3028 1504.2093 1521.8115 1543.4246 1636.3400 1665.2295 1707.3414 1751.6356 1798.5016 3007.0517 3040.6176 3079.1157 3115.8355 3198.9797 3222.3044 3226.0759 3244.0540 3262.6719 3771.9916 3818.5765 3917.1017 2.8612 2.3867 3.2015 3.9333 4.3500 3.1839 1.2641 4.3935 1.6358 3.8016 4.4525 3.3636 3.3163 2.6830 3.0136 2.6877 4.1054 1.7673 1.3298 2.9768 2.5714 3.9736 2.0645 4.1602 5.6789 3.5983 4.3548 1.4812 1.2374 4.0965 1.3703 5.8538 1.7526 1.4584 2.6384 1.6375 1.5470 1.3642 1.4405 1.9753 1.3313 2.1945 1.1407 1.2547 9.0143 3.2159 1.3428 1.4682 1.2139 1.9159 1.1265 1.0560 1.0617 1.0944 2.1712 7.8633 5.2792 1.1186 6.9533 1.0613 1.0614 1.0346 1.1004 1.1070 1.1013 1.0911 1.0914 1.0967 1.0950 1.0495 1.0674 1.0799 0.0002 0.0023 0.0038 0.0154 0.0236 0.0245 0.0147 0.0619 0.0377 0.0961 0.1783 0.1858 0.2096 0.1937 0.2614 0.2379 0.5109 0.2518 0.2058 0.4985 0.5908 1.0636 0.5874 1.3722 1.9163 1.2670 1.7329 0.6543 0.6182 2.4822 0.8324 3.5908 1.0922 0.9322 1.8605 1.1987 1.1566 1.0856 1.1845 1.6307 1.1869 1.9985 1.0672 1.1810 8.8157 3.3298 1.4845 1.7556 1.4801 2.4065 1.4683 1.3986 1.4154 1.4933 3.0473 12.4052 8.6251 1.9212 12.5697 2.0225 5.6549 5.6359 6.1469 6.3323 6.6403 6.6749 6.6923 6.8003 6.8675 8.7980 9.1700 9.7621 1.0509 16.6462 0.9716 1.3379 4.6058 4.7167 41.6937 2.2252 2.9342 4.6827 6.7999 2.6924 84.3674 77.4606 61.0186 0.1086 58.4025 265.0306 1.6283 14.0552 85.8095 16.5954 18.6302 16.4316 19.3660 12.6217 73.0185 74.7439 0.4590 69.0251 6.1604 2.3580 33.2220 1.1094 55.5834 19.0349 10.6523 81.8542 64.3683 142.0428 514.7439 155.8896 13.8483 4.3280 9.8719 64.7236 2.3448 34.4233 799.0606 30.8828 2.8793 10.8388 12.0888 9.8884 6.9680 33.6941 20.1972 906.9716 27.1928 134.2711 17.8986 46.4655 14.3571 24.9769 7.3277 5.8021 1.0794 0.4709 5.9773 125.7758 294.2163 308.4888 -0.05 -0.03 0.02 -0.06 0.00 0.03 -0.01 0.01 0.00 0.02 0.08 -0.02 -0.02 0.02 0.02 -0.07 -0.03 0.00 -0.15 -0.11 -0.19 -0.19 -0.04 0.16 0.05 0.16 -0.09 0.20 0.24 -0.20 0.03 0.08 -0.05 -0.03 -0.04 0.02 0.03 -0.06 0.02 -0.09 -0.01 0.02 0.01 -0.06 0.03 0.07 -0.08 0.02 -0.10 -0.01 0.03 -0.12 0.01 0.03 0.05 -0.07 0.03 -0.14 0.01 0.03 -0.05 -0.03 0.03 0.20 0.04 0.00 0.10 -0.03 -0.06 -0.19 0.01 0.20 0.44 0.11 -0.05 -0.01 -0.25 -0.40 0.01 -0.02 0.00 0.00 -0.03 0.02 -0.04 -0.05 0.04 0.05 0.04 0.03 -0.08 -0.07 0.12 0.04 -0.01 -0.02 0.09 0.06 0.10 0.13 -0.01 -0.13 0.10 0.17 -0.07 0.36 0.30 -0.23 0.08 0.03 -0.01 0.00 -0.02 0.00 -0.04 0.01 0.01 0.02 -0.04 0.00 -0.06 0.01 0.02 -0.06 0.02 0.01 -0.01 -0.03 0.01 0.04 -0.06 0.00 -0.09 0.03 0.02 0.01 -0.04 0.01 -0.05 0.00 0.02 -0.12 -0.08 -0.02 0.11 0.04 0.00 0.44 -0.05 -0.24 -0.16 -0.10 -0.02 0.19 0.35 0.26 0.07 -0.01 0.01 0.06 -0.03 0.03 0.01 -0.05 0.04 0.06 0.00 0.04 -0.01 -0.08 0.10 0.08 -0.01 0.00 0.09 -0.01 0.01 0.09 0.00 -0.01 0.09 0.06 -0.01 0.24 0.13 -0.10 0.08 -0.03 0.02 0.05 0.01 0.00 -0.06 0.06 -0.01 0.09 0.00 -0.01 -0.13 0.10 -0.01 -0.09 0.06 -0.01 0.01 0.04 -0.01 0.17 -0.03 -0.01 -0.22 0.14 -0.02 0.03 0.04 -0.01 -0.11 0.09 -0.01 0.06 -0.02 0.00 -0.23 -0.18 -0.02 -0.48 -0.05 0.04 -0.16 -0.15 -0.01 -0.25 -0.47 -0.09 0.05 -0.01 -0.03 0.01 0.00 0.04 -0.01 0.00 0.13 0.01 0.00 0.17 -0.03 0.01 0.14 0.07 0.00 -0.06 0.11 0.04 0.02 0.13 0.00 -0.13 0.06 -0.01 0.14 0.01 -0.03 0.14 0.12 0.06 0.05 0.04 -0.01 -0.03 0.19 -0.10 -0.04 -0.16 0.10 -0.02 0.13 -0.06 -0.05 0.34 -0.18 -0.04 -0.22 0.13 -0.03 -0.26 0.15 -0.01 0.24 -0.12 -0.05 -0.37 0.22 -0.03 -0.09 0.06 -0.05 -0.04 -0.04 -0.05 -0.04 -0.04 -0.04 0.06 -0.03 -0.18 -0.21 -0.12 -0.05 0.01 0.03 0.13 -0.01 -0.04 -0.04 0.00 0.07 -0.06 0.14 0.13 -0.05 0.15 0.07 0.02 0.15 0.23 -0.09 -0.15 -0.09 0.01 -0.18 -0.24 -0.07 -0.27 -0.06 0.12 0.22 -0.09 0.11 0.15 -0.12 0.28 0.27 -0.13 0.05 0.06 -0.07 -0.04 -0.01 -0.03 -0.02 0.05 -0.08 -0.04 -0.13 0.03 -0.01 0.00 -0.02 -0.03 -0.08 -0.02 -0.02 0.09 -0.10 -0.05 -0.21 0.07 0.00 -0.10 -0.02 -0.02 -0.19 0.04 -0.01 -0.05 0.02 0.02 0.05 0.09 0.09 0.06 0.01 0.24 0.17 0.22 0.10 0.02 0.12 -0.02 -0.01 -0.01 0.10 0.02 0.04 0.04 0.13 0.09 -0.04 0.03 0.04 -0.09 0.18 0.13 -0.13 -0.07 -0.04 0.06 -0.09 -0.05 0.03 -0.11 0.01 0.02 -0.09 0.06 -0.03 -0.47 -0.15 0.08 -0.11 0.33 -0.05 0.02 -0.01 0.07 -0.01 -0.04 0.01 0.05 0.05 0.05 -0.04 0.00 -0.06 -0.03 -0.10 0.02 0.02 0.09 -0.01 0.08 0.08 0.10 -0.08 -0.02 -0.10 0.04 0.14 -0.03 -0.04 0.07 -0.07 -0.03 -0.16 0.04 0.08 -0.15 -0.12 0.20 -0.14 -0.28 0.03 -0.33 -0.13 0.10 0.03 -0.06 0.00 0.00 0.01 0.00 0.03 0.01 0.03 0.03 0.01 -0.02 0.04 0.06 0.05 0.03 -0.03 -0.03 -0.01 0.01 -0.04 -0.03 0.00 -0.05 0.01 0.02 -0.08 -0.05 0.00 0.61 0.32 -0.25 -0.19 -0.57 0.23 0.02 0.00 0.01 0.02 -0.01 0.00 0.01 0.02 0.01 0.01 0.00 -0.01 0.02 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 0.02 0.01 -0.01 -0.03 0.00 0.05 -0.01 0.00 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.03 -0.02 0.01 0.01 -0.03 -0.10 0.05 0.08 -0.03 0.00 -0.02 -0.07 -0.07 -0.12 0.00 0.00 -0.07 -0.08 -0.12 -0.09 -0.04 0.08 0.07 -0.04 0.15 0.06 0.00 0.07 0.03 0.27 -0.18 -0.06 0.31 -0.15 0.10 0.40 -0.29 -0.21 -0.11 0.07 0.08 -0.07 0.02 0.05 -0.08 0.11 0.08 0.03 -0.01 0.00 -0.10 -0.01 0.05 0.00 0.09 0.03 -0.10 0.15 0.11 0.08 -0.06 -0.04 0.02 0.12 0.02 0.08 0.03 -0.01 0.00 -0.02 0.05 0.01 -0.06 -0.12 0.05 -0.01 -0.29 -0.02 -0.25 -0.13 0.03 0.02 -0.09 0.02 0.01 0.00 0.01 -0.02 0.02 -0.04 -0.05 0.01 -0.02 -0.02 0.00 -0.05 -0.09 0.04 -0.01 0.00 0.00 0.04 0.02 0.11 0.04 0.03 -0.11 0.00 -0.01 -0.02 -0.03 -0.03 -0.02 0.02 0.03 -0.05 0.03 0.02 -0.01 0.04 0.03 0.00 0.03 0.02 -0.01 0.03 0.03 0.02 0.06 0.04 0.00 0.01 0.03 0.01 0.02 0.02 -0.01 0.03 0.04 0.02 -0.01 0.03 0.01 0.00 0.04 0.02 -0.14 -0.08 -0.01 0.04 0.01 -0.02 -0.16 -0.10 0.43 0.57 0.27 0.01 -0.12 -0.06 -0.52 0.00 0.03 -0.01 -0.11 -0.02 0.18 -0.07 -0.05 -0.04 -0.08 0.01 -0.06 -0.07 -0.11 -0.01 -0.14 -0.02 0.07 -0.20 -0.19 -0.06 -0.30 0.03 0.20 -0.01 -0.05 -0.07 -0.08 -0.09 -0.01 0.04 -0.02 -0.15 0.12 0.04 -0.14 0.16 0.11 -0.06 0.08 -0.04 -0.13 0.07 0.11 0.07 0.23 0.19 -0.07 -0.02 -0.04 0.00 0.07 -0.10 -0.19 0.08 0.17 0.15 -0.10 -0.11 0.02 -0.05 0.05 0.09 0.03 0.00 0.07 0.01 -0.04 -0.04 0.13 0.02 -0.31 -0.20 -0.26 -0.06 0.08 0.07 0.16 0.00 -0.01 -0.01 -0.03 -0.02 0.05 0.15 0.08 0.01 0.10 0.03 0.00 0.18 0.19 -0.08 0.11 0.05 0.13 0.17 0.20 0.26 0.28 -0.01 0.01 0.02 0.03 0.06 0.11 0.08 0.07 -0.04 -0.08 0.17 -0.09 0.08 -0.16 -0.12 0.14 -0.11 -0.19 0.00 -0.15 0.00 0.03 -0.01 -0.14 0.23 -0.12 -0.09 -0.09 -0.05 -0.25 -0.04 -0.22 0.07 0.06 0.07 -0.09 -0.17 -0.04 0.08 -0.12 0.01 -0.01 -0.08 0.13 0.05 -0.10 0.01 -0.02 -0.08 0.06 0.22 -0.12 0.01 0.00 -0.09 -0.15 -0.06 0.04 0.05 -0.08 0.03 0.08 0.01 0.05 -0.03 -0.04 0.06 -0.03 0.05 0.07 -0.11 0.13 0.18 0.07 0.22 0.47 0.25 0.43 0.05 -0.08 0.00 -0.02 -0.04 -0.02 -0.03 0.02 0.02 -0.04 -0.06 0.02 -0.04 0.01 0.09 -0.13 -0.02 0.09 -0.12 0.01 -0.02 -0.08 -0.03 0.13 -0.19 -0.02 0.02 -0.08 0.00 0.13 -0.14 -0.01 -0.05 -0.05 -0.02 0.04 -0.06 -0.01 -0.15 -0.03 -0.03 -0.04 0.10 0.07 -0.03 0.06 -0.11 -0.11 0.12 -0.14 0.12 -0.06 -0.11 -0.07 0.06 -0.25 -0.03 -0.02 0.03 -0.14 0.05 0.20 0.11 0.03 0.10 -0.11 0.17 0.24 0.32 0.18 -0.27 0.04 0.00 -0.12 0.05 0.09 -0.12 0.08 0.00 -0.19 0.01 -0.11 -0.14 -0.01 -0.12 -0.28 0.22 0.05 -0.42 -0.01 -0.01 0.01 -0.03 0.01 0.02 -0.04 0.03 0.01 -0.03 0.01 0.00 -0.06 0.02 0.02 0.02 0.01 0.01 -0.06 0.05 0.02 -0.07 0.02 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.02 -0.04 -0.13 -0.02 0.02 0.08 0.00 -0.05 0.19 -0.10 0.21 0.09 0.01 -0.05 0.16 0.06 -0.02 -0.03 0.09 0.01 -0.06 0.07 -0.07 0.18 -0.02 -0.01 0.35 0.17 0.03 -0.01 -0.07 -0.01 0.05 -0.07 -0.22 0.05 -0.18 0.01 0.16 -0.01 -0.05 -0.03 0.01 -0.05 -0.44 0.14 0.26 -0.27 0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 0.00 -0.03 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.00 -0.08 0.02 0.00 -0.07 0.02 0.00 0.03 -0.03 -0.01 0.03 -0.03 -0.01 -0.06 0.11 0.07 -0.03 0.07 -0.15 -0.04 0.14 -0.27 0.07 -0.14 -0.16 -0.06 0.15 -0.24 0.05 -0.04 0.03 -0.02 -0.15 0.17 0.13 -0.08 -0.08 0.21 -0.12 -0.31 0.04 -0.06 0.05 -0.03 -0.02 -0.05 -0.04 -0.09 -0.08 -0.08 0.00 -0.01 0.03 0.05 0.02 -0.08 0.00 0.36 -0.31 -0.22 0.50 0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.06 0.04 0.03 -0.05 0.02 0.01 0.00 -0.02 0.02 0.01 0.01 0.01 -0.11 0.08 0.05 -0.12 0.04 -0.01 0.05 0.01 0.00 0.05 -0.01 0.00 -0.05 0.10 -0.07 -0.06 0.11 -0.11 -0.06 0.13 -0.14 -0.03 0.05 -0.11 -0.06 0.13 -0.13 -0.01 0.00 -0.01 0.00 0.02 -0.04 -0.03 0.01 -0.01 -0.02 0.01 0.00 -0.04 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.03 -0.01 -0.03 -0.01 0.01 -0.01 0.18 -0.08 -0.01 -0.17 0.09 0.00 -0.16 0.09 0.01 0.40 -0.18 -0.01 0.17 -0.08 -0.01 -0.35 0.17 0.01 -0.44 0.23 0.01 0.44 -0.22 -0.02 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.03 0.02 0.02 -0.04 0.03 0.01 -0.02 0.02 0.02 -0.03 0.03 0.18 0.11 0.03 0.13 0.19 0.12 -0.11 0.07 -0.01 0.02 0.18 -0.03 -0.29 -0.30 0.42 0.00 0.02 0.00 -0.01 -0.15 -0.02 -0.15 0.14 0.01 0.02 -0.04 -0.11 -0.17 -0.13 0.23 -0.11 -0.24 0.09 0.17 0.00 0.04 -0.06 -0.01 -0.06 -0.08 -0.03 0.06 -0.09 -0.02 -0.07 -0.19 -0.07 -0.04 -0.09 -0.05 0.02 -0.18 -0.05 -0.01 -0.15 0.06 -0.02 -0.13 0.06 0.01 0.04 -0.18 -0.06 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 0.01 0.01 0.01 0.00 0.01 -0.05 -0.01 -0.02 -0.02 0.04 -0.06 0.02 -0.01 0.11 0.21 0.10 0.15 -0.08 0.08 0.25 -0.01 0.01 0.00 0.00 0.02 0.01 0.01 -0.01 0.01 0.06 -0.02 -0.13 -0.33 -0.23 0.16 -0.44 -0.25 0.57 -0.07 0.02 -0.01 0.02 0.00 0.01 0.01 0.01 -0.02 0.03 0.00 0.01 0.07 0.00 0.00 0.03 0.00 -0.01 0.09 -0.03 -0.02 0.07 -0.03 0.00 0.08 -0.05 -0.01 -0.03 0.04 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.04 -0.05 -0.01 0.00 -0.03 -0.05 0.00 0.05 -0.31 0.08 -0.01 0.25 0.10 -0.45 0.03 -0.04 0.01 0.05 -0.05 0.05 0.06 -0.08 0.03 -0.01 0.05 -0.04 -0.05 0.05 0.61 0.11 -0.39 -0.13 0.04 -0.05 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.02 0.01 0.01 -0.04 0.03 0.02 -0.01 0.02 0.00 0.00 0.03 0.02 -0.06 0.01 -0.01 -0.05 0.03 0.00 0.04 0.01 0.01 0.00 0.01 0.03 0.00 0.00 -0.01 -0.01 0.02 -0.04 0.03 -0.05 -0.02 -0.01 0.01 -0.04 0.03 0.12 0.10 0.11 -0.01 0.01 0.04 -0.11 0.05 -0.19 -0.08 -0.03 0.32 -0.01 -0.42 -0.08 0.08 -0.02 -0.14 -0.06 -0.15 -0.28 0.25 -0.02 0.00 0.04 0.01 0.03 0.07 0.32 0.08 -0.18 -0.07 -0.11 0.16 0.02 0.02 0.02 -0.08 -0.01 -0.03 0.02 0.05 -0.03 -0.05 0.10 -0.10 -0.07 0.04 -0.08 0.02 0.07 -0.14 -0.08 0.20 -0.04 0.02 0.19 -0.09 0.00 -0.14 -0.05 -0.03 0.01 -0.03 -0.06 0.00 -0.01 0.03 0.03 -0.05 0.09 -0.05 0.10 0.03 0.02 -0.02 0.08 0.12 -0.05 -0.09 0.01 0.00 0.09 0.00 0.10 -0.03 0.00 0.16 -0.05 -0.21 -0.14 0.39 0.07 -0.13 0.00 0.09 -0.32 0.04 -0.01 -0.11 0.07 -0.03 -0.01 -0.03 0.06 0.05 0.21 0.21 -0.11 -0.33 -0.15 0.05 0.01 -0.05 0.01 0.03 -0.04 0.01 0.01 0.08 -0.04 0.01 0.11 -0.07 0.03 0.09 -0.03 -0.02 0.12 -0.05 0.02 0.29 -0.17 -0.02 0.29 -0.14 -0.03 -0.10 0.07 0.00 -0.02 0.02 0.03 -0.01 0.02 -0.03 -0.01 0.04 -0.07 0.04 -0.06 -0.03 -0.02 0.05 -0.08 0.07 0.05 -0.15 -0.06 0.00 0.04 -0.04 -0.01 -0.02 -0.05 -0.09 0.02 0.18 0.14 -0.42 0.01 0.01 0.00 0.02 -0.11 0.02 -0.05 0.04 0.04 0.04 -0.01 0.02 -0.04 -0.06 -0.29 -0.20 0.15 0.32 -0.01 0.00 0.12 0.04 0.08 0.20 -0.09 -0.18 0.13 0.10 0.18 -0.10 -0.02 -0.08 0.22 -0.04 -0.08 -0.17 -0.04 -0.13 0.22 0.11 0.14 -0.14 0.04 0.00 -0.20 -0.01 0.01 -0.10 0.00 -0.01 0.03 0.02 -0.03 0.02 0.02 -0.03 0.01 0.03 -0.04 0.02 0.01 -0.02 0.01 -0.08 -0.02 0.11 0.04 0.00 -0.04 0.08 -0.03 0.03 0.10 0.10 -0.04 -0.21 -0.15 0.53 -0.04 0.04 0.00 -0.05 0.17 -0.03 0.02 0.03 -0.04 -0.06 0.01 -0.02 0.07 0.10 0.39 0.26 -0.19 -0.40 -0.01 -0.04 0.02 0.04 0.03 0.08 -0.02 -0.09 -0.02 0.03 0.10 -0.02 0.00 0.04 0.09 -0.04 -0.04 -0.12 -0.05 -0.03 0.04 -0.05 0.11 -0.05 -0.13 -0.04 -0.11 0.04 0.03 -0.01 0.01 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.05 0.00 0.00 0.00 0.02 0.01 -0.03 0.21 0.14 0.14 0.06 -0.08 -0.01 -0.04 -0.17 -0.04 0.00 0.19 -0.19 -0.41 0.01 -0.03 0.01 0.01 0.06 -0.01 0.02 0.00 -0.04 0.04 0.00 0.03 -0.05 -0.06 -0.24 -0.17 0.13 0.28 0.04 -0.14 -0.04 -0.10 -0.02 0.09 -0.10 0.01 -0.17 0.05 -0.08 0.08 -0.06 0.09 0.07 0.04 -0.07 -0.18 -0.11 0.10 -0.09 0.13 -0.24 -0.05 0.07 -0.33 -0.14 -0.02 0.17 0.06 0.01 0.00 -0.03 -0.02 0.04 -0.02 -0.02 0.04 -0.02 -0.03 0.05 -0.02 -0.02 0.03 -0.02 -0.12 -0.14 0.30 0.08 -0.14 -0.05 -0.11 0.18 0.03 -0.15 -0.06 0.05 0.03 0.17 -0.19 0.06 -0.24 0.00 0.08 -0.01 0.03 0.24 -0.40 0.02 0.04 -0.03 -0.05 -0.02 -0.07 -0.18 -0.12 0.01 0.14 0.05 0.08 0.04 0.07 0.14 -0.10 -0.02 -0.01 0.07 0.09 0.15 -0.10 -0.05 0.09 -0.09 0.00 -0.04 0.06 -0.10 -0.05 0.01 0.14 0.29 0.09 0.04 0.09 0.03 -0.07 -0.11 -0.04 0.00 0.02 -0.04 -0.05 0.10 -0.05 -0.06 0.12 -0.10 -0.02 0.02 -0.06 -0.06 0.10 -0.09 -0.05 0.00 -0.06 -0.07 0.00 -0.05 0.05 -0.06 0.01 0.11 0.01 0.00 -0.07 0.05 0.15 -0.04 0.04 0.00 -0.02 0.17 0.02 0.08 -0.03 -0.03 -0.02 0.01 0.00 0.01 0.03 0.13 0.05 -0.05 -0.08 0.25 -0.09 0.00 -0.09 0.08 -0.03 -0.11 0.07 0.08 0.15 -0.04 -0.04 -0.51 0.26 -0.02 0.15 -0.05 0.06 -0.45 0.21 0.08 0.17 0.00 0.03 0.21 0.03 0.05 -0.18 0.03 -0.02 0.01 0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 0.02 0.00 -0.01 0.01 0.02 -0.03 0.02 -0.08 -0.09 0.02 -0.09 0.33 -0.01 0.06 -0.22 -0.07 0.12 0.14 -0.02 0.07 -0.30 -0.06 0.05 -0.16 -0.03 0.12 -0.01 0.12 0.26 -0.34 -0.02 -0.02 0.04 0.07 -0.03 0.04 0.05 0.01 0.06 0.04 -0.01 0.01 0.01 -0.01 0.06 -0.04 0.00 0.01 0.04 -0.01 0.08 -0.04 0.37 -0.15 -0.05 -0.03 0.02 0.06 0.26 -0.15 -0.02 0.27 0.02 0.04 0.19 0.01 0.04 0.00 -0.07 -0.02 0.01 0.01 0.02 -0.02 0.04 -0.01 -0.03 0.07 -0.07 0.03 -0.07 -0.02 -0.03 0.03 -0.06 0.00 0.00 0.00 -0.01 0.07 0.02 0.01 -0.03 -0.01 0.02 0.03 -0.01 0.02 -0.07 -0.02 0.04 -0.05 -0.01 0.05 -0.15 0.01 -0.02 -0.03 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 0.04 -0.10 0.05 0.00 0.07 -0.04 0.00 0.06 -0.02 -0.01 0.06 -0.03 0.00 -0.51 0.26 0.01 0.04 -0.02 -0.01 -0.37 0.18 0.02 -0.45 0.22 0.01 -0.37 0.17 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 -0.02 0.02 -0.02 -0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 0.07 -0.04 0.00 -0.08 0.04 0.01 0.03 -0.01 0.00 -0.50 0.24 0.01 -0.06 0.02 0.00 0.61 -0.31 -0.05 -0.22 0.11 0.00 0.34 -0.17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.09 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.05 0.00 -0.03 0.00 -0.05 0.00 0.30 -0.03 0.15 0.32 0.13 -0.08 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.04 0.00 0.02 0.00 0.02 -0.01 0.00 0.06 0.00 0.04 0.01 0.01 0.02 0.06 0.01 0.03 -0.12 0.05 -0.01 0.00 0.06 0.01 -0.01 -0.02 -0.02 0.12 -0.21 -0.12 -0.10 0.21 -0.13 -0.04 0.03 0.13 -0.33 0.60 -0.12 0.00 0.01 0.14 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.03 0.02 -0.01 -0.01 0.04 0.00 0.05 0.00 0.02 0.02 -0.16 -0.03 -0.09 0.07 0.08 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 0.03 0.07 0.00 -0.03 -0.09 0.04 0.00 -0.39 0.19 0.04 -0.07 0.03 0.00 -0.34 0.22 0.03 0.52 -0.26 0.00 0.42 -0.22 -0.02 0.00 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.03 0.00 0.03 -0.04 -0.02 0.04 -0.01 0.02 0.00 0.02 0.00 -0.08 -0.05 0.01 0.02 -0.10 0.00 -0.08 0.00 -0.04 -0.05 0.30 0.03 0.14 -0.09 -0.16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.01 0.06 0.35 0.11 0.26 -0.22 0.05 0.00 0.02 0.19 0.09 0.35 0.00 0.03 0.00 0.21 0.34 -0.13 -0.21 0.14 0.05 0.05 0.01 -0.01 -0.15 -0.31 -0.13 -0.01 0.05 0.01 0.03 -0.05 0.02 -0.01 0.00 -0.01 0.02 -0.08 0.02 0.02 -0.06 0.01 -0.06 0.03 0.06 -0.06 -0.01 -0.04 0.00 -0.02 -0.01 0.12 0.09 -0.02 -0.06 0.20 0.01 0.18 0.04 0.01 0.07 -0.61 -0.20 -0.37 0.30 0.27 -0.01 0.00 0.00 0.01 0.01 0.02 0.02 0.01 -0.03 0.05 -0.02 0.00 -0.03 0.03 0.04 -0.01 0.04 -0.03 0.03 -0.02 0.01 0.20 -0.08 0.04 0.00 0.00 -0.02 0.17 -0.03 -0.03 -0.20 0.08 0.00 -0.04 0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.04 0.00 -0.03 0.03 -0.01 0.04 -0.03 0.00 0.04 0.03 -0.01 -0.04 0.11 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.02 -0.02 0.07 -0.05 0.01 0.10 -0.05 0.00 0.21 -0.11 -0.03 -0.12 0.05 0.01 -0.33 0.16 0.06 -0.48 0.25 0.01 0.61 -0.31 -0.02 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.15 0.00 -0.02 -0.01 -0.01 0.00 -0.04 0.03 0.27 -0.10 -0.24 -0.12 0.54 0.01 -0.03 -0.13 -0.01 0.06 0.06 0.18 0.22 -0.29 -0.09 -0.01 -0.02 -0.01 0.09 0.04 0.06 0.03 0.05 -0.10 0.09 0.14 0.06 0.02 0.04 0.00 0.00 0.01 0.03 -0.07 -0.14 0.11 0.13 0.23 -0.02 -0.02 -0.02 -0.17 0.09 0.07 0.12 -0.10 -0.20 0.05 -0.01 -0.04 -0.18 -0.01 -0.02 -0.01 0.02 -0.01 0.01 0.00 0.03 0.01 -0.05 0.08 -0.05 0.01 -0.09 0.00 -0.01 -0.03 -0.04 0.00 -0.07 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 -0.19 -0.05 0.13 0.07 -0.32 0.02 0.01 0.05 0.01 -0.03 -0.02 -0.08 -0.08 0.10 0.05 0.01 0.01 0.01 -0.05 -0.02 -0.04 -0.01 -0.03 0.04 -0.03 -0.04 -0.02 0.03 0.05 -0.08 0.01 0.01 0.10 -0.02 -0.03 0.09 0.20 0.44 -0.14 0.00 0.01 -0.11 0.19 0.31 0.51 0.05 0.06 0.24 0.03 0.11 -0.13 -0.02 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.00 0.03 -0.05 0.03 0.00 0.05 0.00 0.01 0.01 0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.11 -0.06 0.08 0.03 -0.16 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 0.01 0.02 0.00 0.01 0.00 -0.02 -0.01 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.03 0.04 0.07 0.07 -0.04 -0.10 0.01 -0.04 -0.09 0.00 0.26 0.53 0.01 0.03 0.07 0.06 -0.22 -0.34 -0.32 -0.13 -0.25 -0.24 0.19 0.33 0.00 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 -0.02 0.05 -0.07 0.02 0.04 0.01 0.02 -0.06 -0.03 0.00 0.49 0.55 -0.25 -0.05 0.45 -0.16 -0.02 0.03 0.02 -0.01 0.04 0.04 -0.04 0.09 -0.04 -0.02 -0.02 0.01 0.06 0.03 0.02 0.01 0.09 -0.03 -0.05 -0.06 -0.02 0.01 0.01 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.07 0.22 -0.05 0.01 0.02 0.02 0.02 0.00 0.05 0.01 0.03 0.02 0.05 0.11 0.00 -0.01 -0.01 -0.01 -0.02 0.03 -0.02 0.03 -0.03 -0.01 -0.01 -0.03 0.05 -0.06 0.09 -0.01 0.05 -0.08 0.06 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.10 -0.05 -0.01 0.04 0.01 0.00 -0.02 0.05 -0.01 0.04 0.00 0.07 -0.14 0.16 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.08 -0.05 -0.08 -0.13 -0.02 0.43 -0.52 0.16 0.17 0.28 0.00 -0.07 0.54 0.01 0.03 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.11 0.24 -0.01 0.01 0.05 -0.05 -0.03 0.03 -0.10 -0.08 0.22 -0.20 0.00 0.06 -0.17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.04 0.05 0.01 0.03 0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.10 -0.11 0.08 -0.14 0.10 0.06 0.21 -0.02 -0.16 0.36 -0.32 0.05 -0.24 0.54 -0.26 -0.02 -0.01 0.00 -0.01 -0.06 -0.02 0.00 0.00 -0.02 0.04 0.74 0.25 0.13 -0.39 -0.08 -0.02 0.00 -0.04 0.05 -0.08 0.11 0.04 -0.04 -0.04 0.00 0.01 0.03 -0.09 -0.03 -0.07 0.01 -0.05 0.05 0.05 0.08 0.03 0.00 0.01 0.01 0.01 0.01 0.00 -0.02 -0.03 0.03 -0.06 -0.16 0.04 -0.01 -0.01 -0.05 -0.08 -0.06 -0.12 -0.02 -0.04 0.03 0.00 -0.01 -0.05 0.00 0.00 0.00 0.01 0.01 0.04 0.00 -0.01 -0.04 0.04 -0.11 0.11 -0.08 0.19 -0.03 0.05 -0.03 0.11 0.01 -0.01 0.02 0.01 0.02 0.01 0.00 0.00 0.01 -0.03 -0.38 -0.12 -0.07 0.20 0.04 -0.01 0.01 -0.16 0.04 -0.03 -0.01 -0.01 0.00 -0.11 0.00 0.00 -0.01 0.05 0.02 0.04 -0.01 0.03 -0.02 -0.02 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.03 0.10 -0.02 0.00 0.01 0.02 0.01 0.02 0.02 0.00 0.00 -0.04 -0.01 -0.04 0.03 0.00 0.00 0.01 0.02 -0.04 0.19 -0.02 0.03 -0.15 0.04 -0.24 0.33 -0.25 0.53 -0.12 0.14 -0.09 0.33 -0.01 0.03 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.03 0.07 -0.01 -0.01 0.02 -0.04 -0.03 0.01 0.21 -0.32 0.58 -0.06 0.34 -0.55 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.06 0.11 -0.02 -0.01 -0.01 0.03 0.05 0.07 0.10 -0.02 -0.05 -0.11 -0.04 -0.09 0.05 0.00 0.00 0.00 0.05 0.03 -0.01 -0.01 -0.01 0.01 0.05 -0.03 -0.02 0.05 -0.02 0.01 -0.02 0.07 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.14 -0.01 -0.03 0.08 0.02 -0.01 0.00 0.00 0.06 -0.08 0.15 -0.03 0.12 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.03 0.00 0.00 0.07 -0.14 -0.28 0.02 0.03 0.08 -0.06 -0.13 -0.21 -0.26 0.14 0.28 0.50 0.23 0.47 -0.16 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.05 -0.10 -0.05 -0.05 0.01 -0.01 0.00 0.00 -0.01 -0.04 -0.05 0.04 -0.01 -0.03 0.02 -0.01 0.05 0.03 -0.02 -0.01 0.01 -0.03 0.11 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.05 0.42 0.13 0.24 -0.10 -0.05 -0.07 -0.22 -0.08 -0.16 -0.32 -0.06 -0.01 -0.06 0.10 0.24 -0.13 0.06 0.07 -0.04 -0.06 -0.03 -0.12 -0.14 -0.44 0.04 -0.04 -0.10 0.35 0.01 -0.01 -0.03 0.00 0.00 0.03 0.00 0.05 -0.06 0.04 -0.08 0.02 -0.03 0.02 -0.06 -0.08 0.32 -0.01 0.06 -0.06 0.03 0.02 0.00 0.01 0.02 0.29 0.02 0.10 -0.23 -0.01 0.01 -0.07 -0.04 0.06 -0.11 0.08 0.20 -0.44 0.30 0.00 0.00 0.01 -0.02 -0.01 -0.04 0.00 -0.01 0.02 -0.07 -0.19 -0.06 -0.01 -0.01 -0.01 -0.04 -0.07 -0.06 0.01 0.03 -0.06 0.05 0.06 -0.02 0.04 0.08 0.05 0.17 0.20 0.33 0.08 0.15 0.12 0.12 0.23 0.03 -0.01 -0.03 0.05 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.04 0.03 0.00 -0.02 -0.01 0.01 -0.04 0.02 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.03 0.02 -0.06 0.00 -0.01 0.02 -0.01 0.03 -0.08 0.08 0.05 -0.09 0.09 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.05 0.10 -0.04 -0.07 -0.02 0.03 0.06 0.03 0.01 0.02 -0.02 0.24 0.47 -0.10 0.00 -0.01 -0.01 -0.15 -0.24 -0.38 0.14 0.27 0.35 -0.19 -0.41 0.08 0.01 0.02 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.06 0.02 0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.09 -0.09 -0.01 0.04 -0.01 -0.07 0.15 -0.08 0.16 -0.45 0.43 0.23 -0.40 0.41 0.00 -0.01 0.00 0.04 0.02 0.03 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.02 0.02 -0.03 -0.04 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.05 -0.10 -0.16 0.06 0.12 -0.05 0.00 -0.01 0.02 0.01 -0.02 -0.03 -0.01 0.02 0.03 0.14 -0.06 -0.02 0.10 -0.17 0.02 -0.02 -0.15 -0.02 0.04 0.00 0.03 0.01 -0.01 0.02 0.00 -0.04 -0.08 -0.14 0.02 0.65 -0.22 0.48 0.08 -0.01 0.01 -0.01 0.00 0.02 0.00 0.04 -0.09 0.09 0.00 0.04 0.02 -0.24 -0.10 -0.14 0.10 -0.32 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 -0.01 0.02 0.04 0.02 0.05 0.08 -0.04 -0.08 0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.03 0.02 0.02 -0.03 0.00 0.00 -0.04 0.01 -0.01 -0.04 0.01 0.01 0.01 0.00 -0.01 0.01 0.02 0.04 -0.04 -0.16 0.04 -0.07 -0.02 -0.01 0.03 -0.02 0.04 -0.07 0.09 0.01 -0.03 0.06 0.00 -0.01 -0.01 0.06 0.02 0.04 -0.02 0.08 0.01 0.02 0.04 -0.08 0.04 0.08 0.06 -0.05 -0.09 -0.01 -0.06 -0.11 -0.01 -0.12 -0.24 0.13 0.04 0.08 0.07 0.07 0.09 0.26 0.11 0.22 0.51 -0.23 -0.49 0.22 0.02 0.04 -0.12 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 -0.03 0.01 0.04 -0.06 0.00 0.00 -0.06 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.05 -0.23 -0.10 0.22 -0.11 -0.09 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 0.02 0.05 -0.05 0.05 -0.13 0.16 -0.18 -0.51 0.36 0.04 -0.14 0.31 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.07 0.20 0.14 -0.21 0.08 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.05 0.00 0.24 -0.30 0.39 -0.49 -0.36 -0.04 -0.12 -0.11 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.04 -0.11 -0.27 -0.21 0.29 -0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 -0.35 -0.03 0.50 -0.07 -0.43 -0.06 0.08 0.35 0.19 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.06 -0.19 -0.28 -0.38 0.35 -0.02 -0.35 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.04 0.00 -0.01 -0.01 0.01 0.01 0.02 0.02 0.01 0.03 0.03 0.02 0.05 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 -0.03 0.04 0.01 0.44 -0.21 -0.09 0.02 0.00 0.00 -0.05 -0.47 -0.10 -0.02 0.04 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 -0.04 -0.07 -0.08 0.08 -0.01 -0.08 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 -0.03 -0.01 -0.06 -0.11 -0.05 0.04 0.08 -0.06 0.02 0.02 0.12 0.03 0.05 0.13 -0.18 -0.34 -0.02 0.06 0.14 -0.07 -0.15 -0.28 -0.25 -0.14 -0.28 -0.36 -0.24 -0.50 0.08 -0.04 -0.08 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.06 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.01 0.04 0.04 -0.01 -0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.06 0.04 0.05 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.05 -0.01 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.05 -0.14 0.39 0.08 0.17 -0.19 -0.04 -0.05 -0.29 0.02 0.04 0.30 -0.13 -0.24 -0.17 -0.06 -0.14 0.19 0.16 0.27 0.11 -0.13 -0.27 -0.16 0.09 0.19 0.12 0.04 0.09 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.03 -0.02 0.04 0.00 0.03 0.00 0.00 -0.01 -0.01 -0.02 0.08 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.06 0.04 0.08 -0.03 0.09 0.02 -0.10 -0.19 -0.05 0.14 0.28 0.01 0.11 0.21 0.16 -0.09 -0.18 -0.14 -0.19 -0.37 0.11 -0.12 -0.25 -0.01 -0.10 -0.16 -0.36 0.04 0.07 0.30 0.13 0.30 -0.16 0.05 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.01 -0.03 -0.11 0.06 0.45 -0.04 0.05 0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.01 -0.04 -0.04 0.37 0.22 0.46 -0.18 0.56 0.15 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.46 0.10 0.30 -0.35 -0.02 -0.22 0.02 0.01 0.04 -0.17 0.13 -0.43 0.06 -0.24 0.07 -0.04 -0.01 -0.02 -0.02 0.15 -0.02 0.10 -0.20 0.11 0.01 0.01 0.02 -0.13 -0.09 -0.21 0.05 -0.17 -0.02 -0.06 -0.07 -0.08 0.02 0.02 0.01 0.01 0.01 0.03 0.00 -0.01 -0.02 -0.04 -0.03 0.02 0.00 0.00 -0.01 -0.03 -0.03 -0.02 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.02 0.00 0.00 -0.03 0.03 -0.01 0.75 -0.35 0.37 0.16 -0.26 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 -0.03 0.01 0.09 0.07 -0.11 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.04 0.84 0.00 -0.37 -0.23 -0.26 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 0.32 0.50 0.25 0.01 0.02 -0.32 -0.66 -0.01 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 -0.02 0.34 -0.01 -0.15 0.51 0.64 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.07 0.03 0.00 0.00 -0.01 0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.00 -0.02 0.05 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 0.00 -0.35 -0.56 -0.29 0.02 0.01 0.02 -0.64 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.09 -0.11 -0.17 -0.07 0.03 0.05 -0.95 0.20 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 -0.06 -0.01 -0.02 -0.08 0.04 0.10 -0.10 -0.09 -0.19 0.16 0.12 0.17 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.03 -0.05 0.04 0.03 0.04 0.41 0.00 0.00 -0.02 0.02 0.04 -0.04 0.31 0.63 -0.51 0.03 0.05 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.00 0.00 0.00 0.01 0.03 -0.02 0.07 0.10 0.90 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.15 -0.30 0.24 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.29 0.69 -0.64 -0.01 -0.02 0.01 -0.02 -0.03 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 -0.21 0.34 -0.02 0.73 0.06 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 -0.01 -0.01 0.00 0.83 0.19 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 0.02 -0.45 0.80 -0.04 -0.30 -0.05 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 8 1 1 6 1 1 8 1 1 6 6 6 6 1 6 1 1 1 7 8 6 1 1 1 298.150 1.00000 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 6 7 8 1 1 6 1 1 8 1 1 6 6 6 6 1 6 1 1 1 7 8 6 1 1 1 12.00000 14.00307 15.99491 1.00783 1.00783 12.00000 1.00783 1.00783 15.99491 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 14.00307 15.99491 12.00000 1.00783 1.00783 1.00783 185.09262 1897.52498 3036.44598 3938.67378 -0.02652 0.83326 -0.55224 0.99817 0.05215 0.03075 -0.05443 0.55041 0.83312 asymmetric 1 0.04565 0.02852 0.02199 0.95110 0.59436 0.45821 557988.3 16.39 58.65 64.77 117.11 138.14 164.55 202.30 222.51 284.44 298.04 375.08 440.58 471.23 503.59 552.08 557.67 661.24 707.59 737.47 767.05 898.48 969.78 999.86 1076.52 1088.84 1112.23 1182.42 1245.81 1324.89 1459.07 1460.90 1468.06 1479.76 1498.63 1574.02 1603.73 1620.77 1672.11 1699.74 1703.13 1769.88 1788.77 1813.00 1818.58 1853.66 1907.34 1970.81 2049.68 2069.75 2100.76 2139.99 2157.16 2164.22 2189.54 2220.64 2354.33 2395.89 2456.48 2520.21 2587.64 4326.47 4374.77 4430.16 4482.99 4602.61 4636.17 4641.60 4667.46 4694.25 5427.05 5494.07 5635.83 0.212527 0.227063 0.228007 0.168722 -647.125274 -647.110738 -647.109793 -647.169078 142.484 51.507 124.775 0.000 0.000 0.000 0.889 2.981 41.553 0.889 2.981 31.496 140.707 45.545 51.726 1 0.593 1.987 7.753 2 0.594 1.981 5.221 3 0.595 1.979 5.025 4 0.600 1.962 3.857 5 0.603 1.952 3.534 6 0.607 1.938 3.193 7 0.615 1.913 2.796 8 0.620 1.897 2.614 9 0.637 1.843 2.154 10 0.641 1.830 2.069 11 0.669 1.745 1.657 12 0.697 1.662 1.383 13 0.711 1.620 1.272 14 0.727 1.575 1.166 15 0.753 1.505 1.024 16 0.756 1.497 1.009 17 0.818 1.340 0.767 18 0.848 1.268 0.679 19 0.868 1.222 0.627 20 0.888 1.177 0.580 0.247302e-77 -77.606772 -178.696196 0.140745e+21 20.148434 46.393484 0.146518e-91 -91.834109 -211.455850 1 0.181936e+02 1.259918 2.901068 2 0.507494e+01 0.705431 1.624315 3 0.459427e+01 0.662216 1.524810 4 0.252962e+01 0.403055 0.928069 5 0.213907e+01 0.330225 0.760371 6 0.178907e+01 0.252628 0.581697 7 0.144593e+01 0.160146 0.368750 8 0.130932e+01 0.117047 0.269510 9 0.100947e+01 0.004095 0.009430 10 0.959916e+00 -0.017767 -0.040910 11 0.744811e+00 -0.127954 -0.294624 12 0.618865e+00 -0.208404 -0.479869 13 0.571348e+00 -0.243100 -0.559758 14 0.527121e+00 -0.278090 -0.640325 15 0.469973e+00 -0.327927 -0.755080 16 0.463979e+00 -0.333502 -0.767916 17 0.370218e+00 -0.431543 -0.993664 18 0.336610e+00 -0.472873 -1.088830 19 0.317053e+00 -0.498868 -1.148686 20 0.299107e+00 -0.524174 -1.206954 0.833868e+06 5.921097 13.633830 1 0.187004e+02 1.271852 2.928547 2 0.559952e+01 0.748150 1.722680 3 0.512140e+01 0.709388 1.633427 4 0.307856e+01 0.488348 1.124462 5 0.269673e+01 0.430837 0.992039 6 0.235763e+01 0.372475 0.857655 7 0.202994e+01 0.307482 0.708004 8 0.190154e+01 0.279106 0.642666 9 0.162652e+01 0.211258 0.486440 10 0.158233e+01 0.199297 0.458898 11 0.139708e+01 0.145220 0.334381 12 0.129561e+01 0.112474 0.258981 13 0.125924e+01 0.100107 0.230505 14 0.122654e+01 0.088681 0.204195 15 0.118620e+01 0.074159 0.170757 16 0.118211e+01 0.072659 0.167303 17 0.112214e+01 0.050048 0.115240 18 0.110275e+01 0.042477 0.097806 19 0.109205e+01 0.038242 0.088056 20 0.108264e+01 0.034483 0.079399 0.100000e+01 0.000000 0.000000 0.989780e+08 7.995539 18.410409 0.170529e+07 6.231798 14.349245 opt freq calcfc ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9318 -1.0824 2.4238 6.4986 -52.9162 -51.5619 -60.6535 -18.3445 6.1366 -3.4416 2.1277 3.4820 -5.6096 -18.3445 6.1366 -3.4416 69.0080 35.8755 -3.5104 16.7933 -36.0626 30.0377 10.4154 -9.9093 -3.7666 11.7059 -589.6717 -1618.5201 -531.9585 -137.4109 -46.0175 -163.8986 -59.7345 -80.7494 18.6238 -355.1601 -165.7308 -374.1780 -8.5197 -71.5604 -11.9334 0 -647.3378006 4.296E-9 4.761E-6 0.2125265 0.227063 C01 [X(C8H13N2O3)] 2.1251484 -0.5266702 0.9061494 0.3816991 0.1028025 0.134881 0.1382291 0.4111876 0.1322005 0.1635728 0.1250597 0.1611687 0.0568052 -0.3949931 0.0771338 -0.7930835 0.5304076 -0.3487625 0.038481 -0.2179552 -0.2103807 -0.5857356 0.3471135 -0.14354 0.9224996 -1.1749038 0.1255111 0.0400893 -0.3185763 -0.5748361 0.3812837 -0.0798204 -0.1193035 -0.2954965 0.7797826 0.4673582 -0.4862698 0.8775203 0.8487357 0.462195 -0.0037855 0.1069871 -0.000785 0.2541763 -0.0297401 0.1391993 -0.0469756 0.4473965 0.2596475 -0.0173106 -0.0267834 -0.0842814 0.4299094 -0.1301399 0.1017636 -0.3087661 0.7144305 -0.0763 -0.0073438 0.0777479 0.0298908 0.0222967 0.0435528 -0.0295189 0.0890726 -0.0178652 0.0254454 -0.0553009 -0.0503066 -0.0565188 -0.0449474 -0.0619888 -0.0315319 0.0481576 -0.0045896 -0.7174924 0.1321007 0.1044583 0.232385 -0.6259917 -0.173297 0.2016873 -0.3444456 -0.682341 0.4301105 -0.0807955 -0.0373944 -0.0640482 0.3579129 -0.0154797 -0.0313879 -0.0275953 0.3085486 0.5351116 -0.0553 -0.0750295 -0.0930386 0.2264388 -0.0016429 0.0427606 -0.0234465 0.2631267 -0.0410758 0.1150008 -0.0478908 0.0602072 -0.0034402 -0.0943329 -0.0878378 -0.0538751 0.251941 -0.1516183 -0.1230475 0.0717155 -0.1057904 -0.234951 0.2097159 -0.0740091 -0.0714406 -0.0321749 -0.1706175 -0.0073775 -0.0539815 -0.0635981 -0.0883444 -0.2550114 0.0628397 0.02279 -0.233718 0.1365269 0.1740484 -0.1185326 0.1622791 0.3373386 -0.2281965 0.0322103 0.0386886 0.1419489 0.1218615 -0.0185788 -0.0286147 -0.0125415 0.0947748 -0.0302302 -0.0104184 -0.0165742 0.0081483 0.0339216 0.0712746 0.1638351 0.1154055 0.1323299 0.2194006 0.0272888 -0.0019 0.3500832 0.123771 -0.0162167 0.0003932 -0.0398046 0.1380977 0.0331543 0.0102514 0.0302243 0.0821773 0.097319 -0.0255304 0.0264648 -0.0366263 0.0426825 0.0466398 0.0144109 0.0339547 0.0248871 0.1033983 -0.0179068 -0.0098709 -0.0198639 0.082553 -0.0070289 0.0007308 0.0064708 -0.0174585 -0.2921011 -0.0522579 -0.0162344 -0.0379332 -0.3772648 -0.0262281 -0.0293549 -0.0255208 -0.3258696 -0.5289888 0.2901772 -0.1253309 0.2753829 -1.1035047 0.3100768 -0.1772069 0.4002777 -0.7897398 0.4669167 -0.2948503 0.1270539 -0.221866 0.8886474 -0.2466051 0.0552876 -0.1609245 0.283502 -0.0132281 -0.0740736 -0.0706152 -0.0077036 -0.1086679 0.0132533 -0.0545638 -0.1016006 0.0311129 0.0802151 0.0311496 0.012056 0.0316721 0.0411065 -0.0150487 -0.0163174 0.0554142 -0.0664939 -0.1190704 0.0608221 0.0207018 -0.0349717 -0.0076264 0.0628691 0.0978434 -0.0080338 0.03826 103.4253076|7.1596812|130.8519749|11.4426892|-0.5712035|116.0695627 0.000000906 0.000002195 -0.000000934 -0.000000894 0.000001385 -0.000003820 0.000010292 0.000002403 -0.000011560 0.000002369 0.000004248 -0.000003317 0.000006659 0.000004038 -0.000006736 -0.000002530 -0.000000927 0.000000989 -0.000001312 -0.000002981 0.000004058 -0.000002737 0.000000444 -0.000000018 0.000002321 0.000005591 -0.000005897 0.000004040 0.000005996 -0.000009732 0.000002650 0.000003286 -0.000004392 0.000001866 -0.000001462 0.000001609 0.000006162 -0.000001892 0.000001489 -0.000001845 0.000000737 0.000000480 0.000006454 -0.000003231 0.000002716 0.000008829 -0.000002387 0.000001771 -0.000000001 -0.000001001 0.000001555 -0.000004074 0.000000168 0.000000749 0.000010260 -0.000004111 0.000003571 -0.000003139 -0.000001192 0.000002459 0.000003792 -0.000003577 0.000004260 -0.000006728 -0.000000682 0.000002682 -0.000010086 -0.000001769 0.000004179 -0.000010844 -0.000000601 0.000002915 -0.000013194 -0.000000993 0.000004026 -0.000009214 -0.000003685 0.000006899 172.0972 AuxInfo=1/0/N:1;6;12;13;14;15;17;23;2;21;3;9;22;4;5;7;8;10;11;16;18;19;20;24;25;26/rA:26nC0N0O0H0H0C0H0H0O0H0H0C0C0C0C0H0C0H0H0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4166,.9533,.7633;1.507,.9945,1.426;2.0592,-.363,1.6513;2.2621,-.963,.7276;2.8695,-.1822,2.1533;-.1937,2.3208,.5365;-1.1959,2.3172,.9957;.4191,3.0826,1.0371;2.4796,-1.6455,-.3684;2.9418,-2.4926,-.3367;1.7005,-1.7305,-.941;-.2506,-.265,.2361;-.7234,-1.2463,1.1077;-.4016,-.4511,-1.1422;-1.31,-2.3861,.5582;-.6435,-1.1345,2.1835;-.9908,-1.6388,-1.5781;-.0841,.3108,-1.8446;-1.6943,-3.1684,1.2065;-1.1234,-1.8241,-2.6405;-1.4282,-2.5949,-.7538;-.2575,2.5145,-.8453;-.9022,3.7309,-1.2033;-.3761,4.592,-.7742;-.8697,3.7925,-2.2901;-1.946,3.7319,-.866;