Gaussian 09 GINC-KIMIK2169 EGARCIAP ts EM64L-G09RevD.01 3-Jan-2025 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 25 25 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 168.14979999999997 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;12;14;15;16;17;19;21;25;7;8;9;10;11;13;18;20;22;23;24/rA:25nC0C0C0C0C0C0H0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3766,-2.444,-1.2074;4.3749,-1.0909,-1.5533;3.2566,-.3104,-1.2937;2.1383,-.9017,-.6791;2.1373,-2.2642,-.3303;3.2645,-3.0292,-.598;5.2595,-3.0527,-1.4161;5.2512,-.6435,-2.0261;3.2449,.7496,-1.5566;1.263,-2.7105,.1483;3.2784,-4.0872,-.3296;.9869,-.0955,-.3905;.0055,.0141,-1.2257;-1.061,1.4762,.3264;-2.1015,.9362,1.1033;-1.0561,2.8348,-.0372;-3.1345,1.7665,1.517;-2.0915,-.12,1.3808;-2.0978,3.6496,.3848;-.2399,3.2418,-.638;-3.1317,3.1161,1.1576;-3.9467,1.3616,2.1236;-2.105,4.7066,.112;-3.9483,3.7635,1.4854;.0208,.63,-.089; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18420.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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 1/5=1,8=7,11=1,14=-1,18=20,26=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 ts 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 12 12 12 12 12 12 1 1 1 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 0 0 0 0 0 0 1 1 1 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 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 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 14 14 14 15 15 16 16 17 17 19 19 21 2 6 7 3 8 4 9 5 12 6 10 11 13 25 25 15 16 25 17 18 19 20 21 22 21 23 24 1.3966 1.3967 1.0925 1.3883 1.0916 1.4064 1.0922 1.4064 1.4349 1.3883 1.0922 1.0916 1.2934 1.2452 1.293 1.4063 1.4064 1.4349 1.3884 1.0921 1.3882 1.0922 1.3966 1.0916 1.3967 1.0916 1.0925 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 15 15 16 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 16 25 25 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 14 120.8638 119.5726 119.5636 119.9614 120.2224 119.8161 119.068 120.6185 120.3126 121.0793 119.3193 119.5974 119.0451 120.3384 120.6159 119.9821 120.2104 119.8074 121.7746 121.0848 119.427 119.4844 119.0432 120.325 120.6307 119.0651 120.3162 120.6177 119.9793 119.8229 120.1978 119.961 119.8204 120.2185 120.8662 119.599 119.5348 121.7676 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 A39 A40 A41 A42 4 12 4 12 12 25 12 25 25 14 25 14 13 13 13 13 -1 -1 -2 -2 182.9792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.0014 180.7139 179.6728 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 5 4 4 10 10 4 14 16 16 25 25 15 15 25 25 15 16 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 12 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 6 6 6 6 13 25 15 15 15 15 16 16 16 16 25 25 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 13 1 11 1 11 25 12 17 18 17 18 19 20 19 20 13 13 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 -0.1053 179.7826 179.9042 -0.2078 0.0895 -179.8314 -179.92 0.159 0.1453 179.7911 -179.7431 -0.0973 -0.174 179.0957 -179.8209 -0.5511 0.1584 179.8805 -179.1093 0.6127 92.1442 -88.5751 -0.1143 179.8069 -179.8356 0.0857 -179.2861 179.6728 -0.2018 -179.8299 179.0818 -0.5463 0.1533 179.7916 -179.1299 0.5084 92.733 -87.9718 0.1789 -179.7743 179.8058 -0.1473 -0.0821 179.83 -179.7193 0.1928 -0.1122 179.9172 179.8407 -0.1299 0.0628 -179.9666 -179.8489 0.1217 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|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 7.00e-02 1.00e-07 1.00e-06 133 150 0.10000e-02 0.10000e-05 F 25 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= 321 RedAO= T EigKep= 1.11D-06 NBF= 321 NBsUse= 318 1.00D-06 EigRej= 8.26D-07 NBFU= 318 Berny optimization. saddle point Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03558 0.00325 0.00472 0.01373 0.01439 0.01509 0.01652 0.01721 0.01745 0.01787 0.02196 0.02250 0.02375 0.02416 0.02546 0.02586 0.02788 0.02844 0.02851 0.02866 0.02895 0.02900 0.04326 0.05837 0.08025 0.11220 0.11241 0.11563 0.11597 0.11898 0.11989 0.12072 0.12456 0.12475 0.12752 0.12806 0.15373 0.16407 0.19022 0.19067 0.19290 0.19443 0.19451 0.19497 0.28731 0.28767 0.34331 0.34421 0.35300 0.35304 0.35410 0.35471 0.35494 0.35553 0.35640 0.35760 0.35769 0.35849 0.42689 0.42756 0.42961 0.43012 0.47227 0.47293 0.47661 0.47847 0.52243 0.52291 0.91071 2.086923086e-09 0.00000000e+00 Linear search 1 2 0.00015533 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.63724 2.63761 2.05012 2.62186 2.04846 2.65454 2.04982 2.65463 2.70403 2.62090 2.05012 2.04852 2.44053 2.34831 2.44214 2.65494 2.65462 2.70377 2.62178 2.04983 2.62082 2.05022 2.63728 2.04854 2.63791 2.04853 2.05011 2.10955 2.08619 2.08744 2.09424 2.09844 2.09051 2.07591 2.10719 2.10006 2.11619 2.07982 2.08712 2.07639 2.10052 2.10626 2.09409 2.09880 2.09029 2.12543 2.11631 2.07892 2.08791 2.07540 2.09961 2.10814 2.07680 2.09988 2.10650 2.09457 2.09093 2.09769 2.09352 2.09134 2.09832 2.10976 2.08707 2.08636 2.12483 3.19510 3.19329 3.18919 3.09299 -0.00282 3.13852 3.13965 -0.00221 0.00091 -3.13836 -3.14155 0.00236 0.00453 3.14022 -3.13681 -0.00111 -0.00449 3.12518 -3.14021 -0.01054 0.00262 3.13759 -3.12700 0.00797 1.75836 -1.39496 -0.00080 3.13848 -3.13575 0.00354 -3.09400 3.09299 -0.00539 -3.13773 3.12610 -0.00625 0.00287 3.13834 -3.12856 0.00691 1.76819 -1.38334 0.00590 -3.13631 3.13819 -0.00401 -0.00087 3.14147 -3.13632 0.00602 -0.00404 3.13969 3.13817 -0.00128 0.00147 3.14092 -3.14087 -0.00142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00010 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 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 0.00002 0.00004 -0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00036 0.00039 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00004 -0.00015 -0.00018 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00010 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 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 0.00002 0.00004 -0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00036 0.00039 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00004 -0.00015 -0.00018 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 2.63724 2.63761 2.05012 2.62186 2.04847 2.65453 2.04982 2.65462 2.70404 2.62090 2.05012 2.04852 2.44044 2.34831 2.44224 2.65494 2.65462 2.70375 2.62178 2.04983 2.62082 2.05022 2.63728 2.04854 2.63791 2.04853 2.05011 2.10955 2.08619 2.08744 2.09424 2.09844 2.09050 2.07591 2.10719 2.10006 2.11619 2.07982 2.08712 2.07639 2.10052 2.10625 2.09409 2.09881 2.09029 2.12540 2.11631 2.07893 2.08789 2.07540 2.09961 2.10814 2.07680 2.09987 2.10650 2.09457 2.09093 2.09769 2.09352 2.09134 2.09833 2.10976 2.08707 2.08636 2.12485 3.19514 3.19324 3.18920 3.09301 -0.00283 3.13852 3.13964 -0.00220 0.00092 -3.13837 -3.14155 0.00235 0.00454 3.14023 -3.13681 -0.00113 -0.00450 3.12520 -3.14021 -0.01051 0.00263 3.13758 -3.12702 0.00793 1.75871 -1.39457 -0.00081 3.13849 -3.13573 0.00357 -3.09398 3.09301 -0.00538 -3.13773 3.12608 -0.00627 0.00287 3.13835 -3.12854 0.00694 1.76804 -1.38352 0.00588 -3.13631 3.13819 -0.00400 -0.00087 3.14147 -3.13633 0.00600 -0.00403 3.13970 3.13817 -0.00129 0.00146 3.14092 -3.14088 -0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000620 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.745900e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 14 14 14 15 15 16 16 17 17 19 19 21 2 6 7 3 8 4 9 5 12 6 10 11 13 25 25 15 16 25 17 18 19 20 21 22 21 23 24 1.3956 1.3958 1.0849 1.3874 1.084 1.4047 1.0847 1.4048 1.4309 1.3869 1.0849 1.084 1.2915 1.2427 1.2923 1.4049 1.4048 1.4308 1.3874 1.0847 1.3869 1.0849 1.3956 1.084 1.3959 1.084 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 15 15 16 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 16 25 25 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 14 120.8685 119.53 119.6015 119.9909 120.232 119.7771 118.9411 120.7332 120.3247 121.2486 119.1648 119.5831 118.9681 120.3511 120.6796 119.9823 120.2527 119.7649 121.7784 121.2558 119.1134 119.6282 118.9115 120.2989 120.7875 118.9917 120.3141 120.6933 120.0101 119.8013 120.1886 119.9499 119.825 120.2251 120.8801 119.5802 119.5395 121.7439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 4 12 4 12 25 12 25 14 25 13 13 13 -1 -1 -2 183.0656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.9621 182.7271 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 5 4 4 10 10 4 14 16 16 25 25 15 15 25 25 15 16 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 12 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 6 6 6 6 13 25 15 15 15 15 16 16 16 16 25 25 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 13 1 11 1 11 25 12 17 18 17 18 19 20 19 20 13 13 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 -0.1613 179.8237 179.8885 -0.1264 0.0524 -179.815 -179.9975 0.1351 0.2593 179.9215 -179.7258 -0.0637 -0.2573 179.0595 -179.9209 -0.604 0.1504 179.7705 -179.1636 0.4565 100.7464 -79.9252 -0.0461 179.8219 -179.665 0.2031 -177.2729 177.2155 -0.3087 -179.7788 179.1121 -0.358 0.1644 179.8136 -179.2535 0.3957 101.31 -79.2596 0.3378 -179.6973 179.8052 -0.2299 -0.0499 179.9928 -179.6977 0.3451 -0.2314 179.8912 179.8039 -0.0735 0.0842 179.9616 -179.9588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0122984934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;12;14;15;16;17;19;21;25;7;8;9;10;11;13;18;20;22;23;24/rA:25nC0C0C0C0C0C0H0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3766,-2.444,-1.2074;4.3749,-1.0909,-1.5533;3.2566,-.3103,-1.2937;2.1383,-.9017,-.6791;2.1373,-2.2642,-.3303;3.2645,-3.0292,-.598;5.2595,-3.0527,-1.4161;5.2512,-.6435,-2.0261;3.2449,.7496,-1.5566;1.263,-2.7105,.1483;3.2784,-4.0872,-.3296;.987,-.0955,-.3905;.0055,.0141,-1.2257;-1.061,1.4762,.3264;-2.1015,.9362,1.1033;-1.0561,2.8348,-.0372;-3.1345,1.7665,1.517;-2.0915,-.12,1.3808;-2.0978,3.6496,.3848;-.2399,3.2418,-.638;-3.1317,3.1161,1.1576;-3.9467,1.3616,2.1236;-2.105,4.7066,.112;-3.9483,3.7635,1.4854;.0208,.63,-.089; 0.000000 1.396622 0.000000 2.411321 1.388269 0.000000 2.769140 2.408846 1.406423 0.000000 2.411662 2.806947 2.449121 1.406407 0.000000 1.396711 2.429557 2.806462 2.408562 1.388283 0.000000 1.092503 2.156427 3.398146 3.861643 3.398343 2.156409 0.000000 2.162619 1.091596 2.150783 3.401665 3.898501 3.417337 2.485276 0.000000 3.406195 2.159757 1.092153 2.172866 3.437041 3.898569 4.305410 2.487296 0.000000 3.406452 3.899058 3.437220 2.173126 1.092153 2.159742 4.305443 4.990627 4.336687 0.000000 2.162603 3.417279 3.898056 3.401439 2.150735 1.091635 2.485036 4.316165 4.990178 2.487143 0.000000 4.203926 3.717698 2.452187 1.434864 2.455649 3.719791 5.296422 4.599932 2.678088 2.684159 4.603116 0.000000 5.014919 4.518848 3.267955 2.384566 3.246049 4.502937 6.086566 5.347011 3.338266 3.300344 5.323135 1.293383 0.000000 6.876704 6.298647 4.945554 4.111091 4.964993 6.313715 7.968502 7.062005 4.755473 4.791752 7.086107 2.679252 2.384228 0.000000 7.663689 7.287742 6.000759 4.952871 5.501428 6.885691 8.743237 8.145640 5.974440 5.052745 7.498804 3.582540 3.273273 1.406321 0.000000 7.664884 6.870669 5.483655 4.957597 6.023593 7.305382 8.743687 7.472412 5.015498 6.013551 8.172423 3.589652 3.239820 1.406444 2.449131 0.000000 9.031541 8.601364 7.284226 6.304347 6.888508 8.271582 10.113768 9.417131 7.153874 6.422986 8.877055 4.908384 4.522557 2.408558 1.388391 2.806517 0.000000 7.344143 7.167002 5.982571 4.769190 5.040655 6.408196 8.394082 8.111477 6.153154 4.413824 6.892023 3.551750 3.348053 2.172890 1.092134 3.437110 2.159980 0.000000 9.032531 8.253816 6.867954 6.308025 7.308976 8.621309 10.114137 8.846010 6.381503 7.197361 9.448475 4.913542 4.498357 2.408785 2.806953 1.388218 2.429586 3.899042 0.000000 7.346077 6.395810 5.027227 4.777622 6.005094 7.183814 8.394637 6.868370 4.381582 6.189185 8.135597 3.564210 3.289941 2.172929 3.437054 1.092160 3.898629 4.336538 2.159709 0.000000 9.637592 9.022028 7.652425 6.876679 7.676180 9.041982 10.728038 9.723346 7.323086 7.367539 9.756492 5.447389 5.014471 2.769069 2.411652 2.411343 1.396630 3.406516 1.396704 3.406228 0.000000 9.739431 9.422524 8.146230 7.071407 7.495560 8.870566 10.806034 10.287964 8.101690 6.901028 9.376041 5.725805 5.352922 3.401491 2.150966 3.898071 1.091596 2.487721 3.417190 4.990197 2.162364 0.000000 9.740829 8.852879 7.476122 7.077017 8.172183 9.443396 10.806409 9.343912 6.860238 8.146014 10.320256 5.733463 5.316365 3.401679 3.898539 2.150809 3.417347 4.990643 1.091626 2.487323 2.162675 4.316008 0.000000 10.728007 10.103257 8.731034 7.968457 8.755875 10.124528 11.817985 10.788148 8.371357 8.417736 10.823799 6.539727 6.086187 3.861560 3.398590 3.397887 2.156706 4.305911 2.156083 4.305058 1.092491 2.485307 2.484674 0.000000 5.447354 4.905498 3.578529 2.679174 3.593614 4.916303 6.539707 5.721119 3.544393 3.571832 5.737781 1.245250 1.293022 1.434925 2.453499 2.454322 3.718476 2.680414 3.719056 2.681551 4.203919 4.601308 4.601976 5.296401 0.000000 2.7549574 0.2489102 0.2289475 -10.46899 -10.46898 -10.46894 -10.45552 -10.45547 -10.45007 -10.45005 -10.45004 -10.45000 -1.16886 -1.12157 -1.10491 -1.02786 -1.00458 -1.00008 -0.99979 -0.89392 -0.86996 -0.85379 -0.85114 -0.79128 -0.77918 -0.73758 -0.72384 -0.71619 -0.70490 -0.69362 -0.66720 -0.66369 -0.65708 -0.65630 -0.61943 -0.59955 -0.59775 -0.58533 -0.58228 -0.57562 -0.55991 -0.50413 -0.47935 -0.47911 -0.46951 -0.16971 -0.10911 -0.09685 -0.08691 -0.08428 -0.07356 -0.03529 -0.03469 -0.03268 -0.01960 -0.01392 -0.00989 -0.00783 0.00399 0.00490 0.01313 0.01595 0.02037 0.02463 0.02573 0.02715 0.04124 0.04361 0.04678 0.05066 0.05978 0.06267 0.06683 0.07521 0.08085 0.08796 0.09015 0.09451 0.10015 0.10398 0.10761 0.10995 0.11188 0.11283 0.11556 0.11765 0.11949 0.13191 0.13567 0.14621 0.14909 0.15811 0.16153 0.16397 0.16903 0.17389 0.17424 0.18074 0.18356 0.18601 0.19596 0.19724 0.20129 0.21058 0.21170 0.21378 0.21593 0.21805 0.22709 0.23164 0.23865 0.23984 0.24119 0.26502 0.27455 0.27570 0.27810 0.28456 0.29640 0.29955 0.30437 0.32048 0.33109 0.33936 0.35332 0.37793 0.39700 0.49566 0.51331 0.54813 0.54954 0.56544 0.57292 0.58885 0.61541 0.62099 0.63143 0.64457 0.64944 0.65257 0.65917 0.66781 0.66935 0.68000 0.69395 0.69533 0.69539 0.70037 0.70398 0.70713 0.71656 0.72162 0.72610 0.73324 0.74369 0.74772 0.76201 0.76444 0.76950 0.78763 0.79919 0.79985 0.82377 0.87153 0.87672 0.87901 0.88185 0.89453 0.91378 0.92072 0.93803 0.96111 0.96557 0.96771 0.97732 1.02913 1.03740 1.03884 1.07824 1.07915 1.08758 1.09214 1.09521 1.12015 1.14152 1.14540 1.16392 1.17988 1.20149 1.20690 1.20734 1.24967 1.25588 1.27715 1.28527 1.28910 1.29234 1.30158 1.32612 1.33244 1.33521 1.35049 1.35552 1.35665 1.36093 1.38566 1.39406 1.42666 1.43029 1.58729 1.63691 1.66668 1.67999 1.72114 1.74177 1.78121 1.79162 1.79495 1.82782 1.83990 1.84744 1.86698 1.87823 1.88233 1.88721 1.91252 1.92504 1.93032 1.95376 1.95676 1.96097 1.97009 1.97550 1.98269 2.02053 2.02635 2.03218 2.07798 2.08961 2.13423 2.16375 2.22968 2.23127 2.23796 2.24444 2.29059 2.30792 2.33093 2.33365 2.33519 2.33631 2.35176 2.35186 2.35760 2.38395 2.41191 2.41371 2.41950 2.43032 2.44433 2.45447 2.46679 2.47232 2.49267 2.50344 2.53695 2.53724 2.55722 2.58017 2.58176 2.58436 2.59292 2.61903 2.63806 2.67288 2.69142 2.71153 2.73659 2.75178 2.81439 2.82897 2.92686 2.96381 2.99664 3.00015 3.02254 3.07361 3.13093 3.13296 3.22127 3.22207 3.22521 3.22724 3.27841 3.29065 3.34448 3.38196 3.44669 3.47763 3.49328 3.84376 3.86041 4.19148 4.22568 4.24749 4.25758 4.26206 4.26881 4.33972 4.38530 4.45520 4.46812 4.53372 4.64177 4.82455 4.96624 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 C C C C C C H H H H H C H C C C C H C H C H H H C -0.132064 -0.059677 -0.223394 0.245529 -0.202264 -0.055026 0.200596 0.199576 0.196729 0.196180 0.199772 -0.185633 0.247917 0.255605 -0.224501 -0.206977 -0.055261 0.196978 -0.059223 0.196163 -0.132300 0.199789 0.199747 0.200467 -0.198728 1.00000 2.2461 1.2116 -1.5511 2.9865 -34.8502 -46.2652 -74.7147 -24.2333 -18.3858 2.6204 17.0931 5.6782 -22.7713 -24.2333 -18.3858 2.6204 -45.1894 -40.6036 30.9042 -42.6801 -40.9215 -10.3047 -46.1602 -20.1805 10.6073 -5.7243 -2669.1433 -1689.4893 -532.2274 643.4550 165.4270 700.5373 -258.3294 556.9000 -299.9705 -610.3020 -570.3353 -466.3315 46.2759 104.0050 347.3381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;12;14;15;16;17;19;21;25;7;8;9;10;11;13;18;20;22;23;24/rA:25nC0C0C0C0C0C0H0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.363,-2.4486,-1.1986;4.4312,-1.0634,-1.3542;3.3149,-.2808,-1.0966;2.1294,-.9054,-.6751;2.0565,-2.2993,-.5171;3.1822,-3.0651,-.7816;5.2398,-3.0535,-1.4039;5.3544,-.5951,-1.6759;3.3548,.797,-1.2124;1.1345,-2.7662,-.1872;3.1413,-4.1416,-.6611;.9812,-.101,-.3886;.0109,.0243,-1.2316;-1.0466,1.4896,.3166;-1.9674,.9971,1.2566;-1.1632,2.7881,-.2067;-3.0042,1.819,1.6741;-1.8605,-.0068,1.6532;-2.2081,3.5937,.2206;-.4417,3.1539,-.9297;-3.124,3.1094,1.1561;-3.72,1.4554,2.4025;-2.3109,4.598,-.1744;-3.9385,3.7455,1.4862;.0354,.6526,-.1026; 0.000000 1.395567 0.000000 2.410036 1.387427 0.000000 2.764860 2.405084 1.404721 0.000000 2.409661 2.804874 2.448250 1.404768 0.000000 1.395763 2.427870 2.805216 2.405021 1.386919 0.000000 1.084877 2.148726 3.389389 3.849737 3.389481 2.149666 0.000000 2.155471 1.084001 2.143324 3.390929 3.888835 3.408639 2.476089 0.000000 3.398593 2.154013 1.084719 2.165299 3.428755 3.889879 4.291455 2.480123 0.000000 3.398097 3.889692 3.429073 2.165751 1.084876 2.153124 4.291475 4.973668 4.321726 0.000000 2.155890 3.408775 3.889209 3.390770 2.142761 1.084029 2.477813 4.301793 4.973890 2.478637 0.000000 4.195691 3.709599 2.445365 1.430909 2.450629 3.712801 5.280558 4.585417 2.668182 2.677184 4.589870 0.000000 5.005636 4.553760 3.320774 2.379461 3.177112 4.450131 6.069918 5.397545 3.432082 3.184292 5.242036 1.291475 0.000000 6.860709 6.270260 4.914728 4.099599 4.967985 6.311476 7.944807 7.020627 4.710683 4.808629 7.085575 2.671972 2.379674 0.000000 7.614086 7.211357 5.922250 4.912684 5.495851 6.868345 8.685021 8.046289 5.870422 5.086100 7.495499 3.550557 3.324357 1.404933 0.000000 7.677569 6.888238 5.501199 4.970120 6.028640 7.312493 8.749647 7.488884 5.038695 6.010754 8.170393 3.602514 3.172958 1.404762 2.448517 0.000000 8.985564 8.530194 7.212297 6.268571 6.882816 8.255717 10.058813 9.322906 7.057898 6.451127 8.874075 4.881034 4.555820 2.404865 1.387386 2.804592 0.000000 7.268217 7.053119 5.866985 4.706147 5.030817 6.380484 8.309211 7.967665 6.004806 4.468910 6.889889 3.500436 3.438837 2.165221 1.084725 3.428804 2.154549 0.000000 9.038940 8.261283 6.873878 6.313305 7.311562 8.625506 10.114161 8.850650 6.389151 7.196318 9.446065 4.918675 4.446782 2.405272 2.805949 1.386877 2.428169 3.890605 0.000000 7.385486 6.458420 5.092853 4.811779 6.012419 7.199357 8.428361 6.943113 4.477581 6.171141 8.132314 3.593296 3.176598 2.165396 3.429124 1.084927 3.889456 4.321370 2.153272 0.000000 9.617170 8.988559 7.617544 6.860712 7.674056 9.035854 10.699904 9.676049 7.275427 7.379753 9.753574 5.435512 5.004676 2.764712 2.410254 2.409371 1.395590 3.399108 1.395922 3.398070 0.000000 9.671816 9.321990 8.046631 7.018590 7.482690 8.843890 10.728362 10.157885 7.972112 6.935016 9.369618 5.684531 5.401404 3.391028 2.143578 3.888586 1.084041 2.481388 3.408648 4.973467 2.155066 0.000000 9.759281 8.882497 7.503481 7.088987 8.170959 9.448043 10.819917 9.379711 6.901100 8.130279 10.312293 5.741422 5.237140 3.391348 3.889944 2.143368 3.408841 4.974623 1.084037 2.479835 2.155748 4.301349 0.000000 10.699914 10.062005 8.688649 7.944827 8.745998 10.110912 11.782174 10.732943 8.316716 8.422368 10.813854 6.520187 6.068894 3.849585 3.389874 3.388861 2.149280 4.292477 2.149143 4.291066 1.084873 2.476245 2.476503 0.000000 5.435689 4.882056 3.551713 2.672069 3.601472 4.917798 6.520354 5.685424 3.503072 3.592069 5.739579 1.242674 1.292327 1.430772 2.444785 2.451067 3.708934 2.666811 3.713195 2.677383 4.195419 4.585069 4.590894 5.280283 0.000000 2.7615896 0.2492048 0.2308269 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= 319 319 319 319 319 MxSgAt= 25 MxSgA2= 25. 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= 321 RedAO= T EigKep= 1.54D-06 NBF= 321 NBsUse= 318 1.00D-06 EigRej= 8.79D-07 NBFU= 318 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= 319 319 319 319 319 MxSgAt= 25 MxSgA2= 25. 1 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2952789444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2687678820. 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= 51681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 1.63D-14 1.28D-09 XBig12= 1.48D-01 8.24D-02. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.63D-14 1.28D-09 XBig12= 8.59D-03 3.04D-02. 72 vectors produced by pass 2 Test12= 1.63D-14 1.28D-09 XBig12= 2.28D-04 5.14D-03. 72 vectors produced by pass 3 Test12= 1.63D-14 1.28D-09 XBig12= 2.35D-06 3.34D-04. 72 vectors produced by pass 4 Test12= 1.63D-14 1.28D-09 XBig12= 2.25D-08 2.32D-05. 72 vectors produced by pass 5 Test12= 1.63D-14 1.28D-09 XBig12= 1.76D-10 2.02D-06. 72 vectors produced by pass 6 Test12= 1.63D-14 1.28D-09 XBig12= 1.53D-12 1.94D-07. 69 vectors produced by pass 7 Test12= 1.63D-14 1.28D-09 XBig12= 1.31D-13 4.73D-08. 41 vectors produced by pass 8 Test12= 1.63D-14 1.28D-09 XBig12= 5.80D-15 1.03D-08. 13 vectors produced by pass 9 Test12= 1.63D-14 1.28D-09 XBig12= 2.66D-16 1.66D-09. 6 vectors produced by pass 10 Test12= 1.63D-14 1.28D-09 XBig12= 3.06D-16 1.66D-09. 3 vectors produced by pass 11 Test12= 1.63D-14 1.28D-09 XBig12= 3.29D-16 2.10D-09. 2 vectors produced by pass 12 Test12= 1.63D-14 1.28D-09 XBig12= 4.06D-16 2.13D-09. 1 vectors produced by pass 13 Test12= 1.63D-14 1.28D-09 XBig12= 1.70D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 639 with 78 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 212.208 -46.138 202.423 -48.573 -5.090 118.918 8.83686800e-01 4.76694463e-01 -6.10267904e-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 6 6 6 6 6 6 1 1 1 1 1 6 1 6 6 6 6 1 6 1 6 1 1 1 6 0.003316063 -0.002473872 -0.000784525 0.003044584 0.001672817 -0.001665168 -0.000372924 0.004124383 -0.000977594 -0.000218856 0.000421309 0.000135917 -0.003693008 -0.001576840 0.001828757 0.000036520 -0.003551737 0.000994223 -0.004171605 0.002987665 0.001004026 -0.004257521 -0.002103004 0.002287410 -0.000060915 -0.004803977 0.001347828 0.003978718 0.002168485 -0.002193799 -0.000098549 0.005049008 -0.001342076 -0.001884775 0.001323324 0.000687426 0.000039066 0.000027302 0.000135278 0.000332723 -0.000267472 0.000031789 0.000257060 -0.004181051 0.000968806 0.003315466 0.001302742 -0.002443208 -0.002763675 -0.001482138 0.002080317 0.000068195 0.004786265 -0.001381883 0.000049822 0.003621768 -0.000996413 -0.003702861 -0.001972363 0.002746920 -0.003151440 0.002505909 0.001217838 0.003958575 0.001888030 -0.002886493 0.000088973 -0.005038315 0.001364987 0.003943705 -0.003096776 -0.001519099 0.001946657 -0.001331463 -0.000641262 0.005049008 0.002433023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.605244690931 -539.605247989888 -0.000003298957 -539.605248198244 -0.000000208356 -539.605248222860 -0.000000024616 -539.605248228974 -0.000000006114 -539.605248229525 -0.000000000551 -539.605248229571 -0.000000000046 -539.605248229567 0.000000000004 -539.605248229578 -0.000000000011 -539.605248229554 0.000000000024 -539.605248230 10 5.345135825306e+02 -2.655617468735e+03 8.705449311353e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2688003906. IVT= 333501 IEndB= 333501 NGot= 2952790016 MDV= 281479074 LenX= 281479074 LenY= 281375592 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= 51681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT13691.700S Fri Jan 3 12:39:59 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 14 15 16 17 19 21 25 C C C C C C C C C C C C C C 0.068532 0.139899 -0.026665 0.245529 -0.006084 0.144746 -0.185633 0.255605 -0.027523 -0.010814 0.144528 0.140524 0.068167 0.049189 1.00000 -10.46791 -10.46782 -10.46780 -10.45455 -10.45445 -10.44909 -10.44901 -10.44894 -10.44886 -1.16977 -1.12244 -1.10553 -1.02870 -1.00525 -1.00104 -1.00077 -0.89472 -0.87089 -0.85503 -0.85271 -0.79244 -0.78058 -0.73831 -0.72547 -0.71782 -0.70520 -0.69302 -0.66854 -0.66487 -0.65853 -0.65775 -0.62256 -0.60038 -0.59698 -0.58616 -0.58308 -0.57657 -0.56123 -0.50171 -0.47959 -0.47939 -0.47092 -0.16840 -0.11736 -0.09012 -0.08651 -0.08433 -0.07041 -0.03411 -0.03346 -0.03239 -0.01972 -0.01603 -0.00964 -0.00541 0.00363 0.00442 0.01072 0.01666 0.01874 0.02369 0.02652 0.02756 0.03977 0.04473 0.04722 0.05043 0.06163 0.06240 0.06731 0.07658 0.08001 0.08782 0.08986 0.09193 0.10222 0.10424 0.10766 0.10909 0.11185 0.11315 0.11423 0.11832 0.12182 0.13418 0.13556 0.14787 0.14837 0.15573 0.15966 0.16485 0.17179 0.17191 0.17598 0.17860 0.18202 0.18529 0.18689 0.19932 0.20043 0.21125 0.21137 0.21464 0.21572 0.22191 0.22764 0.22908 0.23747 0.23779 0.24068 0.26056 0.26602 0.26657 0.28298 0.28368 0.29033 0.29991 0.30297 0.31278 0.32036 0.32139 0.34286 0.36509 0.40383 0.50037 0.50535 0.54772 0.55162 0.56476 0.57578 0.59169 0.61438 0.62953 0.63438 0.64050 0.65116 0.65843 0.66285 0.66706 0.67106 0.68069 0.68511 0.69536 0.69660 0.70051 0.70284 0.70888 0.71555 0.72507 0.72807 0.73501 0.74732 0.75203 0.75985 0.76511 0.77191 0.78878 0.79945 0.80625 0.83231 0.87366 0.87853 0.87965 0.88490 0.89646 0.91615 0.92059 0.94289 0.95882 0.96575 0.96940 0.97627 1.02800 1.03052 1.03491 1.06425 1.07728 1.08240 1.09347 1.09399 1.12080 1.12777 1.14360 1.16869 1.17663 1.19925 1.20051 1.20824 1.25205 1.25980 1.27425 1.29158 1.29935 1.30152 1.30842 1.32534 1.33149 1.33982 1.35030 1.35525 1.35607 1.36175 1.38737 1.39760 1.42739 1.43401 1.59110 1.63306 1.67448 1.67866 1.72087 1.74017 1.77917 1.79341 1.80757 1.83122 1.84589 1.85309 1.87775 1.88667 1.89339 1.89606 1.91381 1.92661 1.93013 1.94727 1.95986 1.96481 1.96854 1.97908 1.98391 2.02362 2.02763 2.03018 2.08026 2.09235 2.13940 2.16880 2.23089 2.23261 2.23929 2.24487 2.30065 2.31468 2.33789 2.33949 2.34310 2.34313 2.35755 2.35791 2.36716 2.38734 2.41267 2.41711 2.42466 2.43402 2.44143 2.45434 2.46748 2.48156 2.49592 2.51365 2.54582 2.54598 2.55138 2.57380 2.58361 2.58609 2.59881 2.61881 2.64408 2.68525 2.70107 2.71785 2.74545 2.75915 2.81521 2.83814 2.92269 2.98543 3.00842 3.01234 3.03065 3.08164 3.13692 3.14004 3.23773 3.23779 3.24079 3.24201 3.28294 3.31350 3.35624 3.39765 3.45820 3.49443 3.50544 3.85934 3.87426 4.19793 4.22139 4.24731 4.25598 4.26008 4.26515 4.34307 4.38128 4.45728 4.46036 4.54174 4.64168 4.83314 4.97231 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 C C C C C C H H H H H C H C C C C H C H C H H H C -0.130076 -0.070715 -0.194363 0.114608 -0.186289 -0.049426 0.199790 0.198964 0.196879 0.194519 0.198654 -0.103706 0.244034 0.110101 -0.187747 -0.192694 -0.075321 0.196965 -0.049617 0.194369 -0.129635 0.198801 0.198758 0.199770 -0.076626 1.00000 8.84839907e-01 4.84339602e-01 -6.05241876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2490 1.2311 -1.5384 2.9900 -35.2358 -46.5857 -74.1003 -24.5008 -17.5409 3.0916 16.7381 5.3882 -22.1264 -24.5008 -17.5409 3.0916 -34.3728 -49.4563 38.0487 -46.3195 -34.9190 -6.6196 -54.8656 -18.2489 0.6325 -1.8831 -2626.0955 -1708.1053 -532.5861 656.8701 182.9285 694.6984 -262.6998 545.2638 -300.3325 -601.6032 -583.0960 -457.7835 48.0746 96.5676 340.2037 0 -539.6052482 6.38E-9 1.046E-5 12.4443906,4.006017,-16.4504076,-18.2157226,-13.0412134,2.2985604 C01 [X(C14H11)] -0.1862559 -0.0910758 -0.36421 -0.000002309 -0.000004258 0.000001659 -0.000005146 -0.000004919 -0.000010473 -0.000005356 -0.000005066 -0.000013259 -0.000001896 -0.000000365 0.000000612 0.000001381 -0.000001816 0.000013587 0.000001764 -0.000001879 0.000017735 -0.000002300 -0.000004423 0.000002638 -0.000008583 -0.000007029 -0.000023270 -0.000007607 -0.000005772 -0.000022476 0.000005122 0.000000739 0.000027370 0.000004095 -0.000000609 0.000026582 0.000004988 -0.000000713 0.000009626 -0.000009522 -0.000010803 0.000007086 0.000000288 0.000003576 -0.000000578 0.000009035 0.000009648 0.000009754 -0.000003421 -0.000003111 -0.000011502 0.000008255 0.000011906 0.000007042 0.000011784 0.000013334 0.000018864 -0.000004076 -0.000002335 -0.000014650 -0.000010315 -0.000009806 -0.000022555 0.000004299 0.000006654 -0.000003405 0.000014759 0.000018105 0.000017180 -0.000007248 -0.000005054 -0.000023900 0.000004631 0.000008352 -0.000004743 -0.000002621 -0.000004357 -0.000008924 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;12;14;15;16;17;19;21;25;7;8;9;10;11;13;18;20;22;23;24/rA:25nC0C0C0C0C0C0H0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.363,-2.4486,-1.1986;4.4312,-1.0634,-1.3542;3.3149,-.2808,-1.0966;2.1294,-.9054,-.6751;2.0565,-2.2993,-.5171;3.1822,-3.0651,-.7816;5.2398,-3.0535,-1.4038;5.3544,-.5951,-1.6759;3.3548,.797,-1.2124;1.1345,-2.7662,-.1872;3.1413,-4.1416,-.6611;.9812,-.101,-.3886;.0109,.0243,-1.2316;-1.0466,1.4896,.3166;-1.9674,.9971,1.2566;-1.1632,2.7881,-.2067;-3.0042,1.819,1.6741;-1.8605,-.0068,1.6532;-2.2081,3.5937,.2206;-.4417,3.1539,-.9297;-3.124,3.1094,1.1561;-3.72,1.4554,2.4025;-2.3109,4.598,-.1744;-3.9385,3.7455,1.4862;.0354,.6526,-.1026; Gaussian 09 GINC-KIMIK2169 EGARCIAP ts 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;12;14;15;16;17;19;21;25;7;8;9;10;11;13;18;20;22;23;24/rA:25nC0C0C0C0C0C0H0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.363,-2.4486,-1.1986;4.4312,-1.0634,-1.3542;3.3149,-.2808,-1.0966;2.1294,-.9054,-.6751;2.0565,-2.2993,-.5171;3.1822,-3.0651,-.7816;5.2398,-3.0535,-1.4039;5.3544,-.5951,-1.6759;3.3548,.797,-1.2124;1.1345,-2.7662,-.1872;3.1413,-4.1416,-.6611;.9812,-.101,-.3886;.0109,.0243,-1.2316;-1.0466,1.4896,.3166;-1.9674,.9971,1.2566;-1.1632,2.7881,-.2067;-3.0042,1.819,1.6741;-1.8605,-.0068,1.6532;-2.2081,3.5937,.2206;-.4417,3.1539,-.9297;-3.124,3.1094,1.1561;-3.72,1.4554,2.4025;-2.3109,4.598,-.1744;-3.9385,3.7455,1.4862;.0354,.6526,-.1026; ts 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 12 12 12 12 12 12 1 1 1 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 0 0 0 0 0 0 1 1 1 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-18421.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 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 14 14 14 15 15 16 16 17 17 19 19 21 2 6 7 3 8 4 9 5 12 6 10 11 13 25 25 15 16 25 17 18 19 20 21 22 21 23 24 1.3956 1.3958 1.0849 1.3874 1.084 1.4047 1.0847 1.4048 1.4309 1.3869 1.0849 1.084 1.2915 1.2427 1.2923 1.4049 1.4048 1.4308 1.3874 1.0847 1.3869 1.0849 1.3956 1.084 1.3959 1.084 1.0849 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 15 15 16 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 16 25 25 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 14 120.8685 119.53 119.6015 119.9909 120.232 119.7771 118.9411 120.7332 120.3247 121.2486 119.1648 119.5831 118.9681 120.3511 120.6796 119.9823 120.2527 119.7649 121.7784 121.2558 119.1134 119.6282 118.9115 120.2989 120.7875 118.9917 120.3141 120.6933 120.0101 119.8013 120.1886 119.9499 119.825 120.2251 120.8801 119.5802 119.5395 121.7439 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 A39 A40 A41 A42 4 12 4 12 12 25 12 25 25 14 25 14 13 13 13 13 -1 -1 -2 -2 183.0656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.9621 182.7271 177.2155 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 5 4 4 10 10 4 14 16 16 25 25 15 15 25 25 15 16 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 12 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 6 6 6 6 13 25 15 15 15 15 16 16 16 16 25 25 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 13 1 11 1 11 25 12 17 18 17 18 19 20 19 20 13 13 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 -0.1613 179.8237 179.8885 -0.1264 0.0524 -179.815 -179.9975 0.1351 0.2593 179.9215 -179.7258 -0.0637 -0.2573 179.0595 -179.9209 -0.604 0.1504 179.7705 -179.1636 0.4565 100.7464 -79.9252 -0.0461 179.8219 -179.665 0.2031 -177.2729 177.2155 -0.3087 -179.7788 179.1121 -0.358 0.1644 179.8136 -179.2535 0.3957 101.31 -79.2596 0.3378 -179.6973 179.8052 -0.2299 -0.0499 179.9928 -179.6977 0.3451 -0.2314 179.8912 179.8039 -0.0735 0.0842 179.9616 -179.9588 -0.0813 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|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 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point 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. -0.02888 0.00449 0.00497 0.01463 0.01483 0.01555 0.01706 0.01748 0.01795 0.01818 0.02271 0.02287 0.02409 0.02458 0.02600 0.02629 0.02838 0.02849 0.02897 0.02909 0.02923 0.02939 0.04182 0.06559 0.08269 0.11265 0.11358 0.11619 0.11796 0.12041 0.12129 0.12144 0.12482 0.12586 0.12867 0.12957 0.15384 0.16682 0.19161 0.19336 0.19461 0.19491 0.19690 0.19717 0.29053 0.29091 0.35146 0.35291 0.36767 0.36922 0.36973 0.37025 0.37077 0.37095 0.37129 0.37197 0.37236 0.37344 0.43157 0.43206 0.43270 0.43585 0.47601 0.47655 0.48072 0.48240 0.52649 0.52667 0.92246 R15 R13 A39 A40 D22 1 -0.56140 0.55908 -0.39720 0.38727 -0.10125 D38 R18 R9 D21 D37 Angle between quadratic step and forces= 90.56 degrees. 1 2 0.00011658 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.63724 2.63761 2.05012 2.62186 2.04846 2.65454 2.04982 2.65463 2.70403 2.62090 2.05012 2.04852 2.44053 2.34831 2.44214 2.65494 2.65462 2.70377 2.62178 2.04983 2.62082 2.05022 2.63728 2.04854 2.63791 2.04853 2.05011 2.10955 2.08619 2.08744 2.09424 2.09844 2.09051 2.07591 2.10719 2.10006 2.11619 2.07982 2.08712 2.07639 2.10052 2.10626 2.09409 2.09880 2.09029 2.12543 2.11631 2.07892 2.08791 2.07540 2.09961 2.10814 2.07680 2.09988 2.10650 2.09457 2.09093 2.09769 2.09352 2.09134 2.09832 2.10976 2.08707 2.08636 2.12483 3.19510 3.19329 3.18919 3.09299 -0.00282 3.13852 3.13965 -0.00221 0.00091 -3.13836 -3.14155 0.00236 0.00453 3.14022 -3.13681 -0.00111 -0.00449 3.12518 -3.14021 -0.01054 0.00262 3.13759 -3.12700 0.00797 1.75836 -1.39496 -0.00080 3.13848 -3.13575 0.00354 -3.09400 3.09299 -0.00539 -3.13773 3.12610 -0.00625 0.00287 3.13834 -3.12856 0.00691 1.76819 -1.38334 0.00590 -3.13631 3.13819 -0.00401 -0.00087 3.14147 -3.13632 0.00602 -0.00404 3.13969 3.13817 -0.00128 0.00147 3.14092 -3.14087 -0.00142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00012 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.00004 0.00004 -0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00003 -0.00005 0.00034 0.00037 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00024 -0.00026 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00012 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.00004 0.00004 -0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00003 -0.00005 0.00034 0.00037 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00024 -0.00026 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 2.63724 2.63761 2.05012 2.62186 2.04847 2.65453 2.04982 2.65462 2.70405 2.62090 2.05012 2.04852 2.44042 2.34831 2.44226 2.65494 2.65462 2.70375 2.62178 2.04983 2.62082 2.05022 2.63728 2.04854 2.63791 2.04853 2.05011 2.10955 2.08619 2.08744 2.09424 2.09844 2.09050 2.07591 2.10719 2.10007 2.11619 2.07982 2.08712 2.07639 2.10052 2.10625 2.09409 2.09881 2.09029 2.12539 2.11631 2.07893 2.08790 2.07540 2.09961 2.10814 2.07680 2.09987 2.10650 2.09457 2.09093 2.09769 2.09352 2.09134 2.09833 2.10976 2.08707 2.08636 2.12487 3.19514 3.19324 3.18920 3.09302 -0.00283 3.13853 3.13964 -0.00219 0.00092 -3.13837 -3.14154 0.00235 0.00454 3.14022 -3.13682 -0.00113 -0.00450 3.12520 -3.14021 -0.01051 0.00263 3.13757 -3.12702 0.00792 1.75870 -1.39458 -0.00081 3.13849 -3.13573 0.00357 -3.09399 3.09302 -0.00538 -3.13773 3.12608 -0.00627 0.00286 3.13835 -3.12854 0.00695 1.76796 -1.38360 0.00588 -3.13630 3.13819 -0.00400 -0.00087 3.14147 -3.13633 0.00600 -0.00403 3.13970 3.13816 -0.00130 0.00146 3.14092 -3.14088 -0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000692 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 3.388265e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 14 14 14 15 15 16 16 17 17 19 19 21 2 6 7 3 8 4 9 5 12 6 10 11 13 25 25 15 16 25 17 18 19 20 21 22 21 23 24 1.3956 1.3958 1.0849 1.3874 1.084 1.4047 1.0847 1.4048 1.4309 1.3869 1.0849 1.084 1.2915 1.2427 1.2923 1.4049 1.4048 1.4308 1.3874 1.0847 1.3869 1.0849 1.3956 1.084 1.3959 1.084 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 15 15 16 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 16 25 25 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 14 120.8685 119.53 119.6015 119.9909 120.232 119.7771 118.9411 120.7332 120.3247 121.2486 119.1648 119.5831 118.9681 120.3511 120.6796 119.9823 120.2527 119.7649 121.7784 121.2558 119.1134 119.6282 118.9115 120.2989 120.7875 118.9917 120.3141 120.6933 120.0101 119.8013 120.1886 119.9499 119.825 120.2251 120.8801 119.5802 119.5395 121.7439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 4 12 4 12 25 12 25 14 25 13 13 13 -1 -1 -2 183.0656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.9621 182.7271 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 5 4 4 10 10 4 14 16 16 25 25 15 15 25 25 15 16 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 12 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 6 6 6 6 13 25 15 15 15 15 16 16 16 16 25 25 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 13 1 11 1 11 25 12 17 18 17 18 19 20 19 20 13 13 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 -0.1613 179.8237 179.8885 -0.1264 0.0524 -179.815 -179.9975 0.1351 0.2593 179.9215 -179.7258 -0.0637 -0.2573 179.0595 -179.9209 -0.604 0.1504 179.7705 -179.1636 0.4565 100.7464 -79.9252 -0.0461 179.8219 -179.665 0.2031 -177.2729 177.2155 -0.3087 -179.7788 179.1121 -0.358 0.1644 179.8136 -179.2535 0.3957 101.31 -79.2596 0.3378 -179.6973 179.8052 -0.2299 -0.0499 179.9928 -179.6977 0.3451 -0.2314 179.8912 179.8039 -0.0735 0.0842 179.9616 -179.9588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 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 -0.0123430226 0.000000 1.395567 0.000000 2.410036 1.387427 0.000000 2.764860 2.405084 1.404721 0.000000 2.409661 2.804874 2.448250 1.404768 0.000000 1.395763 2.427870 2.805216 2.405021 1.386919 0.000000 1.084877 2.148726 3.389389 3.849737 3.389481 2.149666 0.000000 2.155471 1.084001 2.143324 3.390929 3.888835 3.408639 2.476089 0.000000 3.398593 2.154013 1.084719 2.165299 3.428755 3.889879 4.291455 2.480123 0.000000 3.398097 3.889692 3.429073 2.165751 1.084876 2.153124 4.291475 4.973668 4.321726 0.000000 2.155890 3.408775 3.889209 3.390770 2.142761 1.084029 2.477813 4.301793 4.973890 2.478637 0.000000 4.195691 3.709599 2.445365 1.430909 2.450629 3.712801 5.280558 4.585417 2.668182 2.677184 4.589870 0.000000 5.005636 4.553760 3.320774 2.379461 3.177112 4.450131 6.069918 5.397545 3.432082 3.184292 5.242036 1.291475 0.000000 6.860709 6.270260 4.914728 4.099599 4.967985 6.311476 7.944807 7.020627 4.710683 4.808629 7.085575 2.671972 2.379674 0.000000 7.614086 7.211357 5.922250 4.912684 5.495851 6.868345 8.685021 8.046289 5.870422 5.086100 7.495499 3.550557 3.324357 1.404933 0.000000 7.677569 6.888238 5.501199 4.970120 6.028640 7.312493 8.749647 7.488884 5.038695 6.010754 8.170393 3.602514 3.172958 1.404762 2.448517 0.000000 8.985564 8.530194 7.212297 6.268571 6.882816 8.255717 10.058813 9.322906 7.057898 6.451127 8.874075 4.881034 4.555820 2.404865 1.387386 2.804592 0.000000 7.268217 7.053119 5.866985 4.706147 5.030817 6.380484 8.309211 7.967665 6.004806 4.468910 6.889889 3.500436 3.438837 2.165221 1.084725 3.428804 2.154549 0.000000 9.038940 8.261283 6.873878 6.313305 7.311562 8.625506 10.114161 8.850650 6.389151 7.196318 9.446065 4.918675 4.446782 2.405272 2.805949 1.386877 2.428169 3.890605 0.000000 7.385486 6.458420 5.092853 4.811779 6.012419 7.199357 8.428361 6.943113 4.477581 6.171141 8.132314 3.593296 3.176598 2.165396 3.429124 1.084927 3.889456 4.321370 2.153272 0.000000 9.617170 8.988559 7.617544 6.860712 7.674056 9.035854 10.699904 9.676049 7.275427 7.379753 9.753574 5.435512 5.004676 2.764712 2.410254 2.409371 1.395590 3.399108 1.395922 3.398070 0.000000 9.671816 9.321990 8.046631 7.018590 7.482690 8.843890 10.728362 10.157885 7.972112 6.935016 9.369618 5.684531 5.401404 3.391028 2.143578 3.888586 1.084041 2.481388 3.408648 4.973467 2.155066 0.000000 9.759281 8.882497 7.503481 7.088987 8.170959 9.448043 10.819917 9.379711 6.901100 8.130279 10.312293 5.741422 5.237140 3.391348 3.889944 2.143368 3.408841 4.974623 1.084037 2.479835 2.155748 4.301349 0.000000 10.699914 10.062005 8.688649 7.944827 8.745998 10.110912 11.782174 10.732943 8.316716 8.422368 10.813854 6.520187 6.068894 3.849585 3.389874 3.388861 2.149280 4.292477 2.149143 4.291066 1.084873 2.476245 2.476503 0.000000 5.435689 4.882056 3.551713 2.672069 3.601472 4.917798 6.520354 5.685424 3.503072 3.592069 5.739579 1.242674 1.292327 1.430772 2.444785 2.451067 3.708934 2.666811 3.713195 2.677383 4.195419 4.585069 4.590894 5.280283 0.000000 2.7615896 0.2492048 0.2308269 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= 321 RedAO= T EigKep= 1.54D-06 NBF= 321 NBsUse= 318 1.00D-06 EigRej= 8.79D-07 NBFU= 318 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= 319 319 319 319 319 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -539.605248229568 -539.605248230 1 5.345135824903e+02 -2.655617468605e+03 8.705449310458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2688003906. IVT= 333501 IEndB= 333501 NGot= 2952790016 MDV= 281479074 LenX= 281479074 LenY= 281375592 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= 51681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2687678820. 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= 51681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.63D-14 1.28D-09 XBig12= 1.15D+02 6.84D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.63D-14 1.28D-09 XBig12= 8.40D+00 5.33D-01. 75 vectors produced by pass 2 Test12= 1.63D-14 1.28D-09 XBig12= 1.73D-01 5.87D-02. 75 vectors produced by pass 3 Test12= 1.63D-14 1.28D-09 XBig12= 1.89D-03 7.33D-03. 75 vectors produced by pass 4 Test12= 1.63D-14 1.28D-09 XBig12= 1.62D-05 5.88D-04. 75 vectors produced by pass 5 Test12= 1.63D-14 1.28D-09 XBig12= 8.95D-08 3.41D-05. 75 vectors produced by pass 6 Test12= 1.63D-14 1.28D-09 XBig12= 4.69D-10 2.23D-06. 39 vectors produced by pass 7 Test12= 1.63D-14 1.28D-09 XBig12= 4.18D-12 2.84D-07. 34 vectors produced by pass 8 Test12= 1.63D-14 1.28D-09 XBig12= 5.85D-13 9.42D-08. 30 vectors produced by pass 9 Test12= 1.63D-14 1.28D-09 XBig12= 2.94D-14 2.00D-08. 21 vectors produced by pass 10 Test12= 1.63D-14 1.28D-09 XBig12= 5.55D-16 2.33D-09. 9 vectors produced by pass 11 Test12= 1.63D-14 1.28D-09 XBig12= 1.80D-16 1.63D-09. 6 vectors produced by pass 12 Test12= 1.63D-14 1.28D-09 XBig12= 3.61D-16 2.26D-09. 2 vectors produced by pass 13 Test12= 1.63D-14 1.28D-09 XBig12= 1.90D-16 1.62D-09. 2 vectors produced by pass 14 Test12= 1.63D-14 1.28D-09 XBig12= 1.99D-16 1.59D-09. 2 vectors produced by pass 15 Test12= 1.63D-14 1.28D-09 XBig12= 3.02D-16 1.79D-09. 1 vectors produced by pass 16 Test12= 1.63D-14 1.28D-09 XBig12= 2.04D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 671 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.845 -71.534 189.315 -50.468 8.013 104.454 209.163 -46.830 200.566 -44.906 -3.329 120.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6105.200S Fri Jan 3 12:48:35 2025 -10.46791 -10.46782 -10.46780 -10.45455 -10.45445 -10.44909 -10.44901 -10.44894 -10.44886 -1.16977 -1.12244 -1.10553 -1.02870 -1.00525 -1.00104 -1.00077 -0.89472 -0.87089 -0.85503 -0.85271 -0.79244 -0.78058 -0.73831 -0.72547 -0.71782 -0.70520 -0.69302 -0.66854 -0.66487 -0.65853 -0.65775 -0.62256 -0.60038 -0.59698 -0.58616 -0.58308 -0.57657 -0.56123 -0.50171 -0.47959 -0.47939 -0.47092 -0.16840 -0.11736 -0.09012 -0.08651 -0.08433 -0.07041 -0.03411 -0.03346 -0.03239 -0.01972 -0.01603 -0.00964 -0.00541 0.00363 0.00442 0.01072 0.01666 0.01874 0.02369 0.02652 0.02756 0.03977 0.04473 0.04722 0.05043 0.06163 0.06240 0.06731 0.07658 0.08001 0.08782 0.08986 0.09193 0.10222 0.10424 0.10766 0.10909 0.11185 0.11315 0.11423 0.11832 0.12182 0.13418 0.13556 0.14787 0.14837 0.15573 0.15966 0.16485 0.17179 0.17191 0.17598 0.17860 0.18202 0.18529 0.18689 0.19932 0.20043 0.21125 0.21137 0.21464 0.21572 0.22191 0.22764 0.22908 0.23747 0.23779 0.24068 0.26056 0.26602 0.26657 0.28298 0.28368 0.29033 0.29991 0.30297 0.31278 0.32036 0.32139 0.34286 0.36509 0.40383 0.50037 0.50535 0.54772 0.55162 0.56476 0.57578 0.59169 0.61438 0.62953 0.63438 0.64050 0.65116 0.65843 0.66285 0.66706 0.67106 0.68069 0.68511 0.69536 0.69660 0.70051 0.70284 0.70888 0.71555 0.72507 0.72807 0.73501 0.74732 0.75203 0.75985 0.76511 0.77191 0.78878 0.79945 0.80625 0.83231 0.87366 0.87853 0.87965 0.88490 0.89646 0.91615 0.92059 0.94289 0.95882 0.96575 0.96940 0.97627 1.02800 1.03052 1.03491 1.06425 1.07728 1.08240 1.09347 1.09399 1.12080 1.12777 1.14360 1.16869 1.17663 1.19925 1.20051 1.20824 1.25205 1.25980 1.27425 1.29158 1.29935 1.30152 1.30842 1.32534 1.33149 1.33982 1.35030 1.35525 1.35607 1.36175 1.38737 1.39760 1.42739 1.43401 1.59110 1.63306 1.67448 1.67866 1.72087 1.74017 1.77917 1.79341 1.80757 1.83122 1.84589 1.85309 1.87775 1.88667 1.89339 1.89606 1.91381 1.92661 1.93013 1.94727 1.95986 1.96481 1.96854 1.97908 1.98391 2.02362 2.02763 2.03018 2.08026 2.09235 2.13940 2.16880 2.23089 2.23261 2.23929 2.24487 2.30065 2.31468 2.33789 2.33949 2.34310 2.34313 2.35755 2.35791 2.36716 2.38734 2.41267 2.41711 2.42466 2.43402 2.44143 2.45434 2.46748 2.48156 2.49592 2.51365 2.54582 2.54598 2.55138 2.57380 2.58361 2.58609 2.59881 2.61881 2.64408 2.68525 2.70107 2.71785 2.74545 2.75915 2.81521 2.83814 2.92269 2.98543 3.00842 3.01234 3.03065 3.08164 3.13692 3.14004 3.23773 3.23779 3.24079 3.24201 3.28294 3.31350 3.35624 3.39765 3.45820 3.49443 3.50544 3.85934 3.87426 4.19793 4.22139 4.24731 4.25598 4.26008 4.26515 4.34307 4.38128 4.45728 4.46036 4.54174 4.64168 4.83314 4.97231 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 C C C C C C H H H H H C H C C C C H C H C H H H C -0.130077 -0.070715 -0.194363 0.114608 -0.186289 -0.049426 0.199790 0.198964 0.196879 0.194519 0.198654 -0.103706 0.244034 0.110101 -0.187747 -0.192694 -0.075321 0.196965 -0.049617 0.194369 -0.129635 0.198801 0.198758 0.199770 -0.076626 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 14 15 16 17 19 21 25 C C C C C C C C C C C C C C 0.069714 0.128249 0.002516 0.114608 0.008230 0.149228 0.140328 0.110101 0.009219 0.001675 0.123480 0.149141 0.070135 -0.076626 1.00000 8.84839703e-01 4.84339766e-01 -6.05241837e-01 2.16844566e+02 -7.15340362e+01 1.89315479e+02 -5.04677154e+01 8.01299007e+00 1.04453881e+02 -551.9871 -10.9920 -7.4127 -0.0006 -0.0002 0.0001 11.5009 30.1892 44.4482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -551.9871 25.2801 44.0486 57.6536 146.1495 150.4131 257.4549 314.6833 324.6593 404.1406 413.4194 440.3319 475.9118 512.2399 547.4406 547.9757 631.9531 636.4445 691.2517 695.1294 718.0545 759.2249 782.1840 856.1835 866.6697 877.3386 899.5021 974.0492 981.4457 1015.8789 1022.6427 1024.2271 1025.6249 1046.8922 1052.0930 1057.3796 1060.9969 1123.9420 1127.3893 1159.9627 1204.3278 1207.0600 1218.6360 1224.2161 1318.4661 1345.1777 1351.0947 1373.2674 1375.7921 1494.0922 1499.1062 1533.3510 1545.4490 1648.9280 1651.7213 1669.7106 1674.1258 2223.9072 2342.6899 3228.9475 3233.2031 3234.0853 3238.7541 3241.1284 3242.0575 3248.8523 3254.0454 3255.8110 3259.2351 2.6079 3.6978 4.6113 4.8893 4.5959 4.7922 6.2365 4.5479 1.2814 2.8494 2.8512 2.7151 6.0130 4.0983 7.3540 7.0262 6.5355 6.6774 2.3552 2.2312 6.2322 1.3215 1.4983 4.7753 1.2550 1.2495 1.6011 1.3421 1.3549 1.3780 6.0329 1.4334 5.2111 1.3474 1.3413 2.3761 2.1363 1.5427 1.5428 3.2011 1.1159 1.1225 1.1304 1.1600 3.3853 2.0346 2.1169 2.4838 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