Gaussian 09 GINC-KIMIK2147 EGARCIAP opt freq EM64L-G09RevD.01 7-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 20 20 (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) 110.04769999999999 1 1 AuxInfo=1/0/N:1;3;13;17;2;7;10;16;4;5;6;8;9;11;12;14;15;18;19;20/rA:20nC0N0C0H0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.3191,-.0171,-.8552;.5526,.3592,-1.5825;-.9901,-.377,-2.3711;-1.1263,-1.4536,-2.2665;-1.8905,.2356,-2.3276;-.4474,-.1641,-3.2932;1.8542,1.0433,.4065;2.6353,.4754,.5617;2.1819,1.9464,.3752;3.957,-.674,.8705;4.6933,-.8303,.2722;4.287,-.8382,1.7587;-.9723,-.2751,.4429;-.9285,-1.3579,.6048;-.3014,.2086,1.1602;-2.3136,.2156,.5152;-2.9695,-.1309,1.7456;-2.4411,.306,2.5994;-3.9664,.2969,1.6709;-3.0391,-1.2185,1.8513; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17160.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 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 14 12 1 1 1 16 1 1 16 1 1 12 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 1 0 1 1 0 1 1 0 1 1 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 (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 1 1 1 2 3 3 3 7 7 7 8 10 10 13 13 13 16 17 17 17 2 3 13 7 4 5 6 8 9 15 10 11 12 14 15 16 17 18 19 20 1.196 1.6964 1.4759 2.4735 1.0901 1.0899 1.091 0.9781 0.9612 2.4313 1.7785 0.9616 0.9617 1.0957 1.0948 1.43 1.4368 1.095 1.0874 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 1 4 4 5 2 2 2 8 8 9 8 8 11 1 1 1 14 14 15 7 13 16 16 16 18 18 19 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 7 10 10 10 13 13 13 13 13 13 15 16 17 17 17 17 17 17 3 13 13 7 4 5 6 5 6 6 8 9 15 9 15 15 11 12 12 14 15 16 15 16 16 13 17 18 19 20 19 20 20 79.1458 155.8413 125.0128 88.9436 99.9773 99.8995 121.1381 116.6207 109.6287 109.5682 112.7834 114.3998 71.8076 106.166 117.3503 129.4137 124.4811 121.7164 106.5095 106.5561 103.1677 113.5532 108.3759 111.6625 112.961 119.4652 112.8739 110.5605 105.3544 110.5604 109.8205 110.5978 109.8206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 7 7 8 8 10 10 14 14 -1 -2 175.0251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4772 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 3 13 2 2 2 13 13 13 2 2 2 3 3 3 1 1 1 2 2 9 9 15 15 2 8 9 1 14 16 1 14 15 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 2 2 3 3 3 3 3 3 13 13 13 13 13 13 7 7 7 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 17 17 17 7 7 4 5 6 4 5 6 14 15 16 14 15 16 8 9 15 11 12 11 12 11 12 13 13 13 7 7 7 17 17 17 18 19 20 179.6168 -0.506 120.6215 -119.8708 0.3051 -59.3171 60.1906 -179.6336 -106.5316 7.5046 130.1225 73.3211 -172.6426 -50.0248 109.6473 -128.8776 -3.0892 62.1139 -149.7289 -65.3 82.8572 141.0834 -70.7594 8.5506 -98.2438 115.5739 -9.093 103.6183 -132.1056 175.5912 55.086 -67.3714 61.4098 -179.9999 -61.4096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 100 120 0.10000e-02 0.10000e-05 F 20 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= 212 RedAO= T EigKep= 1.51D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Berny optimization. saddle point Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01795 0.00056 0.00086 0.00100 0.00179 0.00268 0.00291 0.00316 0.00429 0.00455 0.00661 0.00777 0.01012 0.01131 0.01331 0.01868 0.01950 0.02902 0.04074 0.04786 0.05178 0.05801 0.06768 0.07085 0.08546 0.08663 0.08704 0.09337 0.10112 0.11371 0.13577 0.14325 0.14959 0.16037 0.17947 0.19172 0.21384 0.26293 0.29761 0.30892 0.33072 0.33738 0.34074 0.35571 0.35766 0.35867 0.35924 0.36558 0.38266 0.50103 0.55634 0.56228 0.56601 0.94234 1.932578680e-10 0.00000000e+00 Linear search 1 2 0.00011278 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.25280 3.19310 2.82020 4.91075 2.05955 2.05939 2.06281 1.84760 1.81621 5.14438 3.36608 1.81744 1.81749 2.07947 2.07965 2.61849 2.70086 2.07031 2.05618 2.07040 1.38892 2.74679 2.14747 1.39413 1.72845 1.72928 2.10792 2.03400 1.92987 1.92816 2.00591 2.03820 1.21384 1.85290 2.30404 1.98072 2.14276 2.13710 1.85720 1.84794 1.84947 1.88036 1.88145 1.99490 1.99834 1.53412 1.96759 1.93076 1.85284 1.92993 1.91495 1.92037 1.91390 3.02281 3.10630 3.12767 -0.01587 2.10649 -2.10117 0.00189 -1.03421 1.04131 -3.13881 -0.95856 1.03683 -3.09999 2.18076 -2.10704 0.03933 1.87519 -2.22036 -0.35718 0.98740 -2.73126 -1.32418 1.24035 2.39792 -1.32074 0.89456 -0.94915 2.83606 -0.97733 0.99491 -3.04716 -3.13883 1.09602 -1.08653 1.09406 -3.11266 -1.03790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00002 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00010 0.00006 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00001 0.00006 -0.00007 -0.00005 -0.00009 -0.00009 -0.00008 -0.00012 -0.00009 -0.00011 -0.00010 -0.00003 -0.00005 -0.00004 0.00000 -0.00002 -0.00002 0.00006 0.00005 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00013 0.00008 0.00000 -0.00002 -0.00003 -0.00005 -0.00006 -0.00005 0.00005 0.00005 0.00005 0.00000 -0.00005 0.00001 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00002 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00010 0.00006 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00001 0.00006 -0.00007 -0.00005 -0.00009 -0.00009 -0.00008 -0.00012 -0.00009 -0.00011 -0.00010 -0.00003 -0.00005 -0.00004 0.00000 -0.00002 -0.00002 0.00006 0.00005 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00013 0.00008 0.00000 -0.00002 -0.00003 -0.00005 -0.00006 -0.00005 0.00005 0.00005 0.00005 2.25281 3.19305 2.82021 4.91067 2.05954 2.05939 2.06281 1.84760 1.81621 5.14417 3.36608 1.81744 1.81749 2.07948 2.07965 2.61849 2.70085 2.07031 2.05618 2.07040 1.38895 2.74674 2.14749 1.39416 1.72849 1.72928 2.10790 2.03400 1.92987 1.92815 2.00580 2.03827 1.21386 1.85291 2.30404 1.98073 2.14276 2.13708 1.85719 1.84792 1.84946 1.88039 1.88144 1.99491 1.99834 1.53417 1.96759 1.93076 1.85284 1.92993 1.91495 1.92036 1.91390 3.02276 3.10629 3.12768 -0.01580 2.10642 -2.10122 0.00180 -1.03431 1.04124 -3.13892 -0.95865 1.03672 -3.10009 2.18073 -2.10709 0.03928 1.87519 -2.22039 -0.35720 0.98745 -2.73121 -1.32414 1.24038 2.39790 -1.32076 0.89456 -0.94902 2.83614 -0.97733 0.99489 -3.04719 -3.13888 1.09596 -1.08657 1.09411 -3.11261 -1.03785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000358 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.678637e-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 1 1 1 2 3 3 3 7 7 7 8 10 10 13 13 13 16 17 17 17 2 3 13 7 4 5 6 8 9 15 10 11 12 14 15 16 17 18 19 20 1.1921 1.6897 1.4924 2.5987 1.0899 1.0898 1.0916 0.9777 0.9611 2.7223 1.7813 0.9617 0.9618 1.1004 1.1005 1.3856 1.4292 1.0956 1.0881 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 4 4 5 2 2 2 8 8 9 8 8 11 1 1 1 14 14 15 7 13 16 16 16 18 18 19 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 7 10 10 10 13 13 13 13 13 13 15 16 17 17 17 17 17 17 3 13 13 7 4 5 6 5 6 6 8 9 15 9 15 15 11 12 12 14 15 16 15 16 16 13 17 18 19 20 19 20 20 79.5791 157.3797 123.0412 79.878 99.0327 99.0804 120.775 116.5394 110.5733 110.4757 114.9299 116.7804 69.5481 106.1632 132.0116 113.4871 122.7713 122.4466 106.4095 105.8789 105.967 107.7366 107.7991 114.2996 114.4964 87.8987 112.7347 110.6242 106.1598 110.5766 109.7187 110.0289 109.6585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 7 8 10 14 -1 173.194 -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 3 13 2 2 2 13 13 13 2 2 2 3 3 3 1 1 1 2 2 9 9 15 15 2 8 9 1 14 16 1 14 15 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 2 2 3 3 3 3 3 3 13 13 13 13 13 13 7 7 7 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 17 17 7 7 4 5 6 4 5 6 14 15 16 14 15 16 8 9 15 11 12 11 12 11 12 13 13 13 7 7 7 17 17 17 18 19 179.2023 -0.909 120.6928 -120.3882 0.1085 -59.2561 59.6629 -179.8404 -54.9212 59.4062 -177.6161 124.9482 -120.7244 2.2532 107.4403 -127.2175 -20.4649 56.5737 -156.4894 -75.8701 71.0668 137.3905 -75.6726 51.2544 -54.3826 162.4942 -55.9968 57.0044 -174.5895 -179.8419 62.7971 -62.2534 62.6851 -178.3422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0079947541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.04769999999999 AuxInfo=1/0/N:1;3;13;17;2;7;10;16;4;5;6;8;9;11;12;14;15;18;19;20/rA:20nC0N0C0H0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.3191,-.0171,-.8552;.5526,.3592,-1.5825;-.9901,-.377,-2.3711;-1.1263,-1.4536,-2.2665;-1.8905,.2356,-2.3276;-.4474,-.1641,-3.2932;1.8542,1.0433,.4065;2.6353,.4754,.5617;2.1819,1.9464,.3752;3.957,-.674,.8705;4.6933,-.8303,.2722;4.287,-.8382,1.7587;-.9723,-.275,.4429;-.9285,-1.3579,.6048;-.3014,.2086,1.1602;-2.3135,.2156,.5152;-2.9695,-.1309,1.7456;-2.4411,.306,2.5994;-3.9664,.2969,1.6709;-3.0391,-1.2185,1.8513; 0.000000 1.195961 0.000000 1.696353 1.882514 0.000000 2.169505 2.563706 1.090115 0.000000 2.168238 2.557204 1.089917 1.855003 0.000000 2.445795 2.049497 1.090998 1.782600 1.781775 0.000000 2.727558 2.473527 4.221667 4.718352 4.706454 4.521424 0.000000 3.313394 2.991472 4.740429 5.086209 5.374833 4.977234 0.978127 0.000000 3.409459 3.001116 4.796085 5.429823 5.178510 4.982492 0.961230 1.550561 0.000000 4.657707 4.321390 5.921983 6.024002 6.726708 6.082378 2.754270 1.778540 3.203502 0.000000 5.201555 4.690428 6.284390 6.379749 7.158337 6.291490 3.404269 2.454422 3.745380 0.961563 0.000000 5.359374 5.152023 6.716849 6.773871 7.484193 6.956397 3.359636 2.426201 3.754930 0.961696 1.541115 0.000000 1.475940 2.613398 2.815861 2.958642 2.963048 3.774448 3.119073 3.686735 3.858591 4.963867 5.695318 5.450591 0.000000 2.073812 3.150576 3.133933 2.879719 3.473291 4.105006 3.680815 4.007884 4.543752 4.940268 5.656276 5.366841 1.095730 0.000000 2.028121 2.876523 3.645173 3.896908 3.832905 4.471396 2.431303 3.008841 3.130949 4.358476 5.178277 4.744155 1.094834 1.776418 0.000000 2.431067 3.554657 3.230008 3.454492 2.874155 4.257990 4.250530 4.955857 4.819177 6.343282 7.088650 6.798842 1.430000 2.098172 2.113071 0.000000 3.715133 4.870505 4.574463 4.609156 4.229661 5.634911 5.141987 5.760428 5.721039 7.002628 7.834447 7.290883 2.388855 2.640584 2.752620 1.436814 0.000000 4.067146 5.143257 5.222746 5.338701 4.958171 6.238474 4.878711 5.472659 5.386098 6.699592 7.589890 6.876250 2.673071 3.005785 2.580526 2.090076 1.094962 0.000000 4.447808 5.568655 5.064560 5.160764 4.505686 6.102323 6.002950 6.696593 6.496292 8.022679 8.844070 8.331558 3.286288 3.619905 3.701518 2.018484 1.087399 1.785729 0.000000 4.020840 5.213472 4.768064 4.546460 4.571309 5.856150 5.581025 6.060604 6.281307 7.085475 7.901549 7.336565 2.673070 2.455168 3.163798 2.090076 1.094963 1.800410 1.785730 0.000000 2.0180810 0.7698793 0.6130245 -10.55945 -10.55720 -10.47828 -1.30771 -1.29187 -1.25982 -1.23629 -1.04300 -1.01089 -0.91418 -0.81788 -0.77137 -0.76518 -0.75768 -0.75124 -0.72797 -0.72540 -0.71200 -0.67490 -0.65073 -0.64414 -0.63667 -0.62866 -0.59648 -0.57002 -0.54450 -0.52959 -0.50787 -0.18984 -0.14097 -0.06970 -0.06119 -0.03009 -0.02668 -0.02389 -0.01001 -0.00198 0.00362 0.01251 0.02068 0.02908 0.03321 0.04120 0.04767 0.05025 0.06379 0.07382 0.07623 0.08870 0.09550 0.10227 0.11306 0.12813 0.13018 0.14088 0.15472 0.15530 0.16015 0.17217 0.17276 0.17862 0.19208 0.19829 0.20601 0.20792 0.21195 0.21932 0.22773 0.24122 0.25324 0.26287 0.26703 0.27455 0.28590 0.29664 0.31783 0.34209 0.38752 0.43116 0.52475 0.54998 0.56572 0.60062 0.60707 0.61785 0.63331 0.66819 0.69490 0.72750 0.75771 0.80009 0.81724 0.84361 0.85101 0.86299 0.88584 0.89997 0.91583 0.92723 0.94583 0.96470 0.97000 1.00394 1.00831 1.01519 1.03366 1.06208 1.06954 1.08955 1.10212 1.12049 1.14362 1.15310 1.17273 1.18153 1.19128 1.20081 1.23508 1.23708 1.30225 1.34193 1.37327 1.38968 1.39802 1.45541 1.45810 1.49561 1.50898 1.51364 1.54691 1.57401 1.58529 1.60450 1.63373 1.67333 1.72992 1.74655 1.77052 1.80603 1.82140 1.83593 1.87663 1.89476 1.91316 1.94130 1.96804 1.97967 1.98032 1.99474 2.01428 2.03378 2.07005 2.10651 2.16470 2.19306 2.19742 2.21794 2.24179 2.29964 2.33976 2.35161 2.36080 2.42377 2.47065 2.48594 2.49116 2.50165 2.55199 2.57292 2.58314 2.58657 2.61868 2.62030 2.64119 2.65746 2.67289 2.69198 2.70610 2.73860 2.75228 2.79840 2.84774 2.91296 2.96135 2.98338 3.01752 3.06614 3.16395 3.21312 3.27794 3.29384 3.30273 3.33924 3.36431 3.40112 3.41325 3.42695 3.47959 3.61848 4.01733 4.11458 4.16702 4.22708 4.35673 4.40782 4.50791 4.62859 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C N C H H H O H H O H H C H H O C H H H -0.111038 0.053810 -0.515804 0.259736 0.282402 0.286614 -0.825507 0.455150 0.394568 -0.781986 0.398328 0.399549 0.222746 0.206733 0.256075 -0.345057 -0.168077 0.169609 0.200762 0.161388 1.00000 1.3220 -2.1249 -1.6660 3.0064 -8.6577 -42.3816 -25.8869 0.8108 5.7476 0.7238 16.9844 -16.7395 -0.2448 0.8108 5.7476 0.7238 144.6410 7.3554 -19.2986 14.9588 -21.6744 47.0768 -6.7397 -9.1282 1.5162 -5.1418 -575.6197 -115.7581 -435.8382 -133.7738 92.2358 29.1314 6.7242 66.5635 5.2095 -226.8519 -216.0277 -114.7761 -27.9226 14.8358 -16.3409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.04769999999999 AuxInfo=1/0/N:1;3;13;17;2;7;10;16;4;5;6;8;9;11;12;14;15;18;19;20/rA:20nC0N0C0H0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2759,.1868,-.9324;.5394,.3809,-1.7802;-1.1731,-.195,-2.3124;-1.4233,-1.2284,-2.0734;-1.9733,.537,-2.2053;-.7253,-.1286,-3.3058;1.9191,1.0048,.3318;2.608,.357,.5801;2.3484,1.8646,.3302;3.7031,-.9729,1.0329;4.3774,-1.3169,.4396;4.0472,-1.077,1.9249;-.8357,.1105,.4489;-.1571,-.5469,1.0129;-.7472,1.1243,.8679;-2.1355,-.3598,.3523;-2.7785,-.4715,1.6238;-2.8659,.5114,2.0997;-3.7702,-.8737,1.4274;-2.2255,-1.1564,2.2761; 0.000000 1.192132 0.000000 1.689717 1.883510 0.000000 2.149696 2.555032 1.089865 0.000000 2.150349 2.553194 1.089784 1.853864 0.000000 2.436029 2.046112 1.091592 1.793183 1.792058 0.000000 2.661823 2.598658 4.241790 4.684371 4.669727 4.637789 0.000000 3.260998 3.138600 4.792556 5.079994 5.364690 5.142680 0.977707 0.000000 3.360995 3.150776 4.860685 5.437804 5.183473 5.161472 0.961095 1.550088 0.000000 4.586937 4.444655 5.964337 5.999466 6.707251 6.256767 2.754169 1.781253 3.221913 0.000000 5.079125 4.747685 6.296094 6.322280 7.124923 6.440328 3.383066 2.439752 3.775050 0.961747 0.000000 5.333986 5.306415 6.781216 6.777593 7.477356 7.143980 3.376508 2.436420 3.752654 0.961775 1.540319 0.000000 1.492387 2.633044 2.798615 2.915482 2.919082 3.763900 2.898666 3.455077 3.637244 4.702731 5.405049 5.237570 0.000000 2.082492 3.024448 3.494877 3.404849 3.851075 4.375932 2.679914 2.941133 3.543861 3.883639 4.634990 4.334619 1.100411 0.000000 2.083725 3.036454 3.469312 3.826661 3.360447 4.357672 2.722289 3.453909 3.228008 4.922508 5.692543 5.380543 1.100503 1.778305 0.000000 2.325335 3.500166 2.837972 2.673132 2.715113 3.927239 4.278101 4.802841 5.005393 5.910049 6.583494 6.419843 1.385647 2.094239 2.096590 0.000000 3.637348 4.829293 4.260024 4.009833 4.040757 5.351040 5.090744 5.548924 5.780636 6.527755 7.302345 6.859160 2.343809 2.692727 2.691473 1.429231 0.000000 4.000867 5.163968 4.778258 4.745846 4.396689 5.849007 5.124916 5.683048 5.670188 6.818577 7.652732 7.095431 2.647157 3.104671 2.526224 2.084711 1.095560 0.000000 4.347795 5.516830 4.603484 4.229568 4.291363 5.677075 6.090739 6.550951 6.792633 7.484372 8.219260 7.835920 3.246141 3.651507 3.666570 2.022932 1.088081 1.785660 0.000000 3.987383 5.144030 4.804821 4.423400 4.797314 5.870569 5.062418 5.341324 5.816638 6.060303 6.855424 6.283061 2.622018 2.499079 3.061025 2.084164 1.095607 1.795216 1.785037 0.000000 1.9412080 0.8365698 0.6531273 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= 211 211 211 211 211 MxSgAt= 20 MxSgA2= 20. 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= 212 RedAO= T EigKep= 1.64D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 212 212 212 212 212 MxSgAt= 20 MxSgA2= 20. 1 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2952789600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=514626886. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 9.38D-15 1.59D-09 XBig12= 1.20D-01 1.02D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.38D-15 1.59D-09 XBig12= 3.00D-02 7.45D-02. 57 vectors produced by pass 2 Test12= 9.38D-15 1.59D-09 XBig12= 9.98D-04 4.66D-03. 57 vectors produced by pass 3 Test12= 9.38D-15 1.59D-09 XBig12= 1.08D-05 4.68D-04. 57 vectors produced by pass 4 Test12= 9.38D-15 1.59D-09 XBig12= 7.13D-08 5.89D-05. 57 vectors produced by pass 5 Test12= 9.38D-15 1.59D-09 XBig12= 4.23D-10 3.37D-06. 50 vectors produced by pass 6 Test12= 9.38D-15 1.59D-09 XBig12= 2.29D-12 1.60D-07. 10 vectors produced by pass 7 Test12= 9.38D-15 1.59D-09 XBig12= 2.56D-14 2.71D-08. 1 vectors produced by pass 8 Test12= 9.38D-15 1.59D-09 XBig12= 3.01D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 403 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 81.833 6.849 63.445 -0.531 0.378 77.381 5.20122983e-01 -8.35985042e-01 -6.55464438e-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 6 7 6 1 1 1 8 1 1 8 1 1 6 1 1 8 6 1 1 1 -0.007959710 0.008371353 -0.011154372 -0.000684872 -0.002937668 0.004539010 -0.002092412 -0.000388917 -0.000417895 0.000505160 -0.000005829 0.000446972 -0.000513200 0.000378835 0.001906081 0.000519720 0.000225752 -0.000074535 -0.000056655 -0.000896562 0.000006226 0.000185061 0.000081319 0.000013386 -0.000380617 0.000251427 0.000050124 -0.000182492 -0.000072777 0.000044742 0.000010971 0.000046437 -0.000049104 0.000110738 0.000038536 -0.000005331 -0.021623504 0.003815802 0.019809309 0.000174588 -0.003784565 -0.000265854 0.001422113 0.002038242 0.002217706 0.025596790 -0.007160034 -0.013654999 0.005758409 0.000438304 -0.004283216 -0.000307860 -0.000433396 0.000297409 -0.000366828 0.000410695 -0.000238720 -0.000115399 -0.000416955 0.000813061 0.025596790 0.005978382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -439.601968801253 -439.601972589426 -0.000003788173 -439.601972793619 -0.000000204193 -439.601972799884 -0.000000006264 -439.601972801180 -0.000000001296 -439.601972801252 -0.000000000072 -439.601972801266 -0.000000000014 -439.601972801276 -0.000000000010 -439.601972801 8 4.356847648587e+02 -1.786511096972e+03 5.263893976446e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=514777592. IVT= 157238 IEndB= 157238 NGot= 2952790016 MDV= 2442844117 LenX= 2442844117 LenY= 2442798732 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT12099.800S Sat Dec 7 07:55:23 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 13 16 17 C N C O O C O C -0.111038 0.053810 0.312949 0.024211 0.015891 0.685553 -0.345057 0.363681 1.00000 -10.56193 -10.55642 -10.48190 -1.32586 -1.29382 -1.26031 -1.23534 -1.04022 -1.00891 -0.91549 -0.82259 -0.77441 -0.76546 -0.75694 -0.75089 -0.72902 -0.72878 -0.71165 -0.67310 -0.66036 -0.64639 -0.63539 -0.62193 -0.59760 -0.57881 -0.54500 -0.52870 -0.51407 -0.19072 -0.12488 -0.07596 -0.05631 -0.03116 -0.02794 -0.02445 -0.01178 -0.00482 0.00651 0.01008 0.01793 0.02569 0.03739 0.04202 0.04490 0.05412 0.06263 0.07902 0.08215 0.08876 0.10114 0.10596 0.11342 0.12759 0.13628 0.14599 0.14843 0.15430 0.16708 0.17247 0.17415 0.17931 0.18698 0.19585 0.20418 0.20452 0.22128 0.22603 0.23123 0.23688 0.24675 0.25601 0.26066 0.27142 0.29246 0.30732 0.32799 0.34396 0.37504 0.43659 0.54532 0.55928 0.57974 0.60223 0.62789 0.63455 0.65032 0.66002 0.69976 0.71207 0.77953 0.81308 0.82810 0.84556 0.84730 0.88007 0.88366 0.89973 0.91441 0.91800 0.94700 0.96258 0.97310 1.00404 1.00926 1.01281 1.04682 1.06387 1.06894 1.09610 1.10033 1.11527 1.13223 1.15583 1.16796 1.18646 1.18961 1.22849 1.24385 1.26427 1.28484 1.33445 1.37679 1.39267 1.42109 1.45414 1.46989 1.49158 1.49890 1.54322 1.56498 1.56958 1.58651 1.59732 1.62488 1.64372 1.72278 1.75569 1.79886 1.80797 1.81473 1.82175 1.87518 1.89272 1.91081 1.96365 1.97250 1.97987 2.00677 2.01435 2.03811 2.07262 2.07984 2.10359 2.16912 2.19264 2.19778 2.21053 2.24616 2.29318 2.34803 2.35816 2.37283 2.44885 2.46812 2.48131 2.48506 2.50477 2.55290 2.58269 2.58601 2.58975 2.61953 2.62088 2.66165 2.66707 2.67232 2.71389 2.72458 2.73658 2.76574 2.77121 2.83334 2.92758 2.98277 2.99164 3.01852 3.06746 3.16897 3.21508 3.28477 3.29327 3.30363 3.35111 3.35591 3.39882 3.41938 3.42701 3.47907 3.61843 4.02085 4.11641 4.17771 4.22000 4.39076 4.43799 4.52900 4.65206 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C N C H H H O H H O H H C H H O C H H H -0.020049 -0.023483 -0.530423 0.275282 0.273588 0.286481 -0.828714 0.451960 0.393080 -0.781314 0.397042 0.400683 0.208701 0.230907 0.234408 -0.346428 -0.152190 0.168042 0.197743 0.164684 1.00000 2.91545563e-01 -2.95396601e-01 -4.53370594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7410 -0.7508 -1.1524 1.5623 -10.8882 -41.4998 -26.7349 -3.6030 8.1429 -0.7914 15.4861 -15.1255 -0.3606 -3.6030 8.1429 -0.7914 121.7801 15.6624 -10.4817 19.1286 -28.7809 46.0193 -7.1007 -8.1458 5.8113 -4.6888 -625.4056 -143.5311 -443.9598 -150.3829 84.0320 3.3988 40.5670 54.0784 26.3621 -170.2981 -198.1350 -116.0047 -31.6588 5.0874 -20.5312 0 -439.6019728 5.63E-9 5.704E-6 11.5135656,-11.2454552,-0.2681104,-2.6787784,6.054069,-0.5884091 C01 [X(C4H12N1O3)] 0.2694792 -0.1796193 -0.3861181 0.000004974 0.000003750 0.000001130 -0.000002677 0.000009670 0.000002973 0.000001634 0.000009057 -0.000000947 0.000004087 0.000007196 -0.000006123 0.000000358 0.000006466 0.000001408 0.000002027 0.000014613 -0.000000702 -0.000003053 0.000003018 0.000006462 -0.000001653 0.000003674 0.000003964 -0.000004474 0.000004267 0.000010603 0.000001198 0.000003742 -0.000001645 0.000002503 0.000007806 -0.000002770 0.000000922 0.000000379 -0.000002085 -0.000002296 -0.000003237 -0.000002008 0.000001080 -0.000004050 -0.000002156 -0.000002399 -0.000004985 0.000005066 -0.000001197 -0.000005184 0.000000590 -0.000000183 -0.000012648 -0.000003488 -0.000002613 -0.000015126 0.000001245 0.000000909 -0.000014055 -0.000005587 0.000000854 -0.000014354 -0.000005932 110.04769999999999 AuxInfo=1/0/N:1;3;13;17;2;7;10;16;4;5;6;8;9;11;12;14;15;18;19;20/rA:20nC0N0C0H0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2759,.1868,-.9324;.5394,.3809,-1.7802;-1.1731,-.195,-2.3124;-1.4233,-1.2284,-2.0734;-1.9733,.537,-2.2053;-.7253,-.1286,-3.3058;1.9191,1.0048,.3318;2.608,.357,.5801;2.3484,1.8646,.3302;3.7031,-.9729,1.0329;4.3774,-1.3169,.4396;4.0472,-1.077,1.9249;-.8357,.1105,.4489;-.1571,-.5469,1.0129;-.7472,1.1243,.8679;-2.1355,-.3598,.3523;-2.7785,-.4715,1.6238;-2.8659,.5114,2.0997;-3.7702,-.8737,1.4274;-2.2255,-1.1564,2.2761; Gaussian 09 GINC-KIMIK2147 EGARCIAP opt freq 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 0 110.04769999999999 AuxInfo=1/0/N:1;3;13;17;2;7;10;16;4;5;6;8;9;11;12;14;15;18;19;20/rA:20nC0N0C0H0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2759,.1868,-.9324;.5394,.3809,-1.7802;-1.1731,-.195,-2.3124;-1.4233,-1.2284,-2.0734;-1.9733,.537,-2.2053;-.7253,-.1286,-3.3058;1.9191,1.0048,.3318;2.608,.357,.5801;2.3484,1.8646,.3302;3.7031,-.9729,1.0329;4.3774,-1.3169,.4396;4.0472,-1.077,1.9249;-.8357,.1105,.4489;-.1571,-.5469,1.0129;-.7472,1.1243,.8679;-2.1355,-.3598,.3523;-2.7785,-.4715,1.6238;-2.8659,.5114,2.0997;-3.7702,-.8737,1.4274;-2.2255,-1.1564,2.2761; opt freq 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 12 14 12 1 1 1 16 1 1 16 1 1 12 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 1 0 1 1 0 1 1 0 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -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-17161.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 3 7 7 7 8 10 10 13 13 13 16 17 17 17 2 3 13 7 4 5 6 8 9 15 10 11 12 14 15 16 17 18 19 20 1.1921 1.6897 1.4924 2.5987 1.0899 1.0898 1.0916 0.9777 0.9611 2.7223 1.7813 0.9617 0.9618 1.1004 1.1005 1.3856 1.4292 1.0956 1.0881 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 1 4 4 5 2 2 2 8 8 9 8 8 11 1 1 1 14 14 15 7 13 16 16 16 18 18 19 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 7 10 10 10 13 13 13 13 13 13 15 16 17 17 17 17 17 17 3 13 13 7 4 5 6 5 6 6 8 9 15 9 15 15 11 12 12 14 15 16 15 16 16 13 17 18 19 20 19 20 20 79.5791 157.3797 123.0412 79.878 99.0327 99.0804 120.775 116.5394 110.5733 110.4757 114.9299 116.7804 69.5481 106.1632 132.0116 113.4871 122.7713 122.4466 106.4095 105.8789 105.967 107.7366 107.7991 114.2996 114.4964 87.8987 112.7347 110.6242 106.1598 110.5766 109.7187 110.0289 109.6585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 7 7 8 8 10 10 14 14 -1 -2 173.194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.978 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 3 13 2 2 2 13 13 13 2 2 2 3 3 3 1 1 1 2 2 9 9 15 15 2 8 9 1 14 16 1 14 15 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 2 2 3 3 3 3 3 3 13 13 13 13 13 13 7 7 7 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 17 17 17 7 7 4 5 6 4 5 6 14 15 16 14 15 16 8 9 15 11 12 11 12 11 12 13 13 13 7 7 7 17 17 17 18 19 20 179.2023 -0.909 120.6928 -120.3882 0.1085 -59.2561 59.6629 -179.8404 -54.9212 59.4062 -177.6161 124.9482 -120.7244 2.2532 107.4403 -127.2175 -20.4649 56.5737 -156.4894 -75.8701 71.0668 137.3905 -75.6726 51.2544 -54.3826 162.4942 -55.9968 57.0044 -174.5895 -179.8419 62.7971 -62.2534 62.6851 -178.3422 -59.4672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00859 0.00049 0.00086 0.00095 0.00202 0.00246 0.00258 0.00321 0.00412 0.00474 0.00640 0.00727 0.00992 0.01113 0.01243 0.01860 0.01964 0.02597 0.04699 0.05105 0.05397 0.05770 0.06716 0.06962 0.08683 0.08736 0.08834 0.10113 0.10483 0.11030 0.13860 0.15378 0.16007 0.16850 0.18542 0.19549 0.22910 0.26781 0.30079 0.30904 0.33002 0.33869 0.33914 0.35575 0.35837 0.35995 0.36047 0.38413 0.44798 0.50274 0.55628 0.56259 0.56588 0.95600 R4 A2 A4 R2 A1 1 -0.62075 -0.37245 0.37026 -0.34513 0.33054 A7 R10 A5 A6 D26 Angle between quadratic step and forces= 83.67 degrees. 1 2 0.00010960 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.25280 3.19310 2.82020 4.91075 2.05955 2.05939 2.06281 1.84760 1.81621 5.14438 3.36608 1.81744 1.81749 2.07947 2.07965 2.61849 2.70086 2.07031 2.05618 2.07040 1.38892 2.74679 2.14747 1.39413 1.72845 1.72928 2.10792 2.03400 1.92987 1.92816 2.00591 2.03820 1.21384 1.85290 2.30404 1.98072 2.14276 2.13710 1.85720 1.84794 1.84947 1.88036 1.88145 1.99490 1.99834 1.53412 1.96759 1.93076 1.85284 1.92993 1.91495 1.92037 1.91390 3.02281 3.10630 3.12767 -0.01587 2.10649 -2.10117 0.00189 -1.03421 1.04131 -3.13881 -0.95856 1.03683 -3.09999 2.18076 -2.10704 0.03933 1.87519 -2.22036 -0.35718 0.98740 -2.73126 -1.32418 1.24035 2.39792 -1.32074 0.89456 -0.94915 2.83606 -0.97733 0.99491 -3.04716 -3.13883 1.09602 -1.08653 1.09406 -3.11266 -1.03790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00006 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00002 0.00005 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00009 0.00008 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00002 0.00004 -0.00006 -0.00004 -0.00008 -0.00009 -0.00007 -0.00011 -0.00009 -0.00011 -0.00010 -0.00002 -0.00004 -0.00003 -0.00010 -0.00010 -0.00001 0.00004 0.00002 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00005 0.00005 0.00001 -0.00006 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00002 0.00005 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00009 0.00008 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00002 0.00004 -0.00006 -0.00004 -0.00008 -0.00009 -0.00007 -0.00011 -0.00009 -0.00011 -0.00010 -0.00002 -0.00004 -0.00003 -0.00010 -0.00010 -0.00001 0.00004 0.00002 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00005 0.00005 2.25281 3.19304 2.82020 4.91062 2.05955 2.05939 2.06281 1.84760 1.81621 5.14420 3.36608 1.81744 1.81749 2.07948 2.07965 2.61849 2.70085 2.07031 2.05618 2.07040 1.38897 2.74672 2.14749 1.39419 1.72849 1.72928 2.10789 2.03400 1.92987 1.92815 2.00589 2.03820 1.21386 1.85291 2.30395 1.98080 2.14276 2.13708 1.85719 1.84793 1.84946 1.88038 1.88144 1.99490 1.99834 1.53419 1.96759 1.93076 1.85284 1.92993 1.91496 1.92036 1.91390 3.02274 3.10628 3.12765 -0.01583 2.10642 -2.10121 0.00182 -1.03430 1.04124 -3.13891 -0.95865 1.03672 -3.10009 2.18074 -2.10708 0.03930 1.87509 -2.22047 -0.35719 0.98743 -2.73124 -1.32415 1.24037 2.39791 -1.32077 0.89455 -0.94918 2.83602 -0.97731 0.99492 -3.04717 -3.13884 1.09601 -1.08653 1.09411 -3.11260 -1.03785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000435 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.804810e-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 1 1 1 2 3 3 3 7 7 7 8 10 10 13 13 13 16 17 17 17 2 3 13 7 4 5 6 8 9 15 10 11 12 14 15 16 17 18 19 20 1.1921 1.6897 1.4924 2.5987 1.0899 1.0898 1.0916 0.9777 0.9611 2.7223 1.7813 0.9617 0.9618 1.1004 1.1005 1.3856 1.4292 1.0956 1.0881 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 4 4 5 2 2 2 8 8 9 8 8 11 1 1 1 14 14 15 7 13 16 16 16 18 18 19 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 7 10 10 10 13 13 13 13 13 13 15 16 17 17 17 17 17 17 3 13 13 7 4 5 6 5 6 6 8 9 15 9 15 15 11 12 12 14 15 16 15 16 16 13 17 18 19 20 19 20 20 79.5791 157.3797 123.0412 79.878 99.0327 99.0804 120.775 116.5394 110.5733 110.4757 114.9299 116.7804 69.5481 106.1632 132.0116 113.4871 122.7713 122.4466 106.4095 105.8789 105.967 107.7366 107.7991 114.2996 114.4964 87.8987 112.7347 110.6242 106.1598 110.5766 109.7187 110.0289 109.6585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 7 8 10 14 -1 173.194 -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 3 13 2 2 2 13 13 13 2 2 2 3 3 3 1 1 1 2 2 9 9 15 15 2 8 9 1 14 16 1 14 15 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 2 2 3 3 3 3 3 3 13 13 13 13 13 13 7 7 7 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 17 17 7 7 4 5 6 4 5 6 14 15 16 14 15 16 8 9 15 11 12 11 12 11 12 13 13 13 7 7 7 17 17 17 18 19 179.2023 -0.909 120.6928 -120.3882 0.1085 -59.2561 59.6629 -179.8404 -54.9212 59.4062 -177.6161 124.9482 -120.7244 2.2532 107.4403 -127.2175 -20.4649 56.5737 -156.4894 -75.8701 71.0668 137.3905 -75.6726 51.2544 -54.3826 162.4942 -55.9968 57.0044 -174.5895 -179.8419 62.7971 -62.2534 62.6851 -178.3422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 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 -0.0082870620 0.000000 1.192132 0.000000 1.689717 1.883510 0.000000 2.149696 2.555032 1.089865 0.000000 2.150349 2.553194 1.089784 1.853864 0.000000 2.436029 2.046112 1.091592 1.793183 1.792058 0.000000 2.661823 2.598658 4.241790 4.684371 4.669727 4.637789 0.000000 3.260998 3.138600 4.792556 5.079994 5.364690 5.142680 0.977707 0.000000 3.360995 3.150776 4.860685 5.437804 5.183473 5.161472 0.961095 1.550088 0.000000 4.586937 4.444655 5.964337 5.999466 6.707251 6.256767 2.754169 1.781253 3.221913 0.000000 5.079125 4.747685 6.296094 6.322280 7.124923 6.440328 3.383066 2.439752 3.775050 0.961747 0.000000 5.333986 5.306415 6.781216 6.777593 7.477356 7.143980 3.376508 2.436420 3.752654 0.961775 1.540319 0.000000 1.492387 2.633044 2.798615 2.915482 2.919082 3.763900 2.898666 3.455077 3.637244 4.702731 5.405049 5.237570 0.000000 2.082492 3.024448 3.494877 3.404849 3.851075 4.375932 2.679914 2.941133 3.543861 3.883639 4.634990 4.334619 1.100411 0.000000 2.083725 3.036454 3.469312 3.826661 3.360447 4.357672 2.722289 3.453909 3.228008 4.922508 5.692543 5.380543 1.100503 1.778305 0.000000 2.325335 3.500166 2.837972 2.673132 2.715113 3.927239 4.278101 4.802841 5.005393 5.910049 6.583494 6.419843 1.385647 2.094239 2.096590 0.000000 3.637348 4.829293 4.260024 4.009833 4.040757 5.351040 5.090744 5.548924 5.780636 6.527755 7.302345 6.859160 2.343809 2.692727 2.691473 1.429231 0.000000 4.000867 5.163968 4.778258 4.745846 4.396689 5.849007 5.124916 5.683048 5.670188 6.818577 7.652732 7.095431 2.647157 3.104671 2.526224 2.084711 1.095560 0.000000 4.347795 5.516830 4.603484 4.229568 4.291363 5.677075 6.090739 6.550951 6.792633 7.484372 8.219260 7.835920 3.246141 3.651507 3.666570 2.022932 1.088081 1.785660 0.000000 3.987383 5.144030 4.804821 4.423400 4.797314 5.870569 5.062418 5.341324 5.816638 6.060303 6.855424 6.283061 2.622018 2.499079 3.061025 2.084164 1.095607 1.795216 1.785037 0.000000 1.9412080 0.8365698 0.6531273 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= 212 RedAO= T EigKep= 1.64D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 212 212 212 212 212 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -439.601972801278 -439.601972801 1 4.356847654641e+02 -1.786511097237e+03 5.263893973040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=514777592. IVT= 157238 IEndB= 157238 NGot= 2952790016 MDV= 2442844117 LenX= 2442844117 LenY= 2442798732 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2952789600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=514626886. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.38D-15 1.59D-09 XBig12= 2.96D+01 2.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.38D-15 1.59D-09 XBig12= 6.42D+00 7.72D-01. 60 vectors produced by pass 2 Test12= 9.38D-15 1.59D-09 XBig12= 1.67D-01 5.56D-02. 60 vectors produced by pass 3 Test12= 9.38D-15 1.59D-09 XBig12= 1.42D-03 4.80D-03. 60 vectors produced by pass 4 Test12= 9.38D-15 1.59D-09 XBig12= 7.50D-06 4.49D-04. 60 vectors produced by pass 5 Test12= 9.38D-15 1.59D-09 XBig12= 4.11D-08 2.96D-05. 50 vectors produced by pass 6 Test12= 9.38D-15 1.59D-09 XBig12= 2.37D-10 2.44D-06. 8 vectors produced by pass 7 Test12= 9.38D-15 1.59D-09 XBig12= 1.15D-12 2.06D-07. 3 vectors produced by pass 8 Test12= 9.38D-15 1.59D-09 XBig12= 2.02D-14 1.84D-08. 1 vectors produced by pass 9 Test12= 9.38D-15 1.59D-09 XBig12= 1.60D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 422 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.273 4.982 56.365 0.642 0.536 75.430 79.848 5.538 61.192 -0.939 0.587 75.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1468.600S Sat Dec 7 07:57:26 2024 -10.56193 -10.55642 -10.48190 -1.32586 -1.29382 -1.26031 -1.23534 -1.04022 -1.00891 -0.91549 -0.82259 -0.77441 -0.76546 -0.75694 -0.75089 -0.72902 -0.72878 -0.71165 -0.67310 -0.66036 -0.64639 -0.63539 -0.62193 -0.59760 -0.57881 -0.54500 -0.52870 -0.51407 -0.19072 -0.12488 -0.07596 -0.05631 -0.03116 -0.02794 -0.02445 -0.01178 -0.00482 0.00651 0.01008 0.01793 0.02569 0.03739 0.04202 0.04490 0.05412 0.06263 0.07902 0.08215 0.08876 0.10114 0.10596 0.11342 0.12759 0.13628 0.14599 0.14843 0.15430 0.16708 0.17247 0.17415 0.17931 0.18698 0.19585 0.20418 0.20452 0.22128 0.22603 0.23123 0.23688 0.24675 0.25601 0.26066 0.27142 0.29246 0.30732 0.32799 0.34396 0.37504 0.43659 0.54532 0.55928 0.57974 0.60223 0.62789 0.63455 0.65032 0.66002 0.69976 0.71207 0.77953 0.81308 0.82810 0.84556 0.84730 0.88007 0.88366 0.89973 0.91441 0.91800 0.94700 0.96258 0.97310 1.00404 1.00926 1.01281 1.04682 1.06387 1.06894 1.09610 1.10033 1.11527 1.13223 1.15583 1.16796 1.18646 1.18961 1.22849 1.24385 1.26427 1.28484 1.33445 1.37679 1.39267 1.42109 1.45414 1.46989 1.49158 1.49890 1.54322 1.56498 1.56958 1.58651 1.59732 1.62488 1.64372 1.72278 1.75569 1.79886 1.80797 1.81473 1.82175 1.87518 1.89272 1.91081 1.96365 1.97250 1.97987 2.00677 2.01435 2.03811 2.07262 2.07984 2.10359 2.16912 2.19264 2.19778 2.21053 2.24616 2.29318 2.34803 2.35816 2.37283 2.44885 2.46812 2.48131 2.48506 2.50477 2.55290 2.58269 2.58601 2.58975 2.61953 2.62088 2.66165 2.66707 2.67232 2.71389 2.72458 2.73658 2.76574 2.77121 2.83334 2.92758 2.98277 2.99164 3.01852 3.06746 3.16897 3.21508 3.28477 3.29327 3.30363 3.35111 3.35591 3.39882 3.41938 3.42701 3.47907 3.61843 4.02085 4.11641 4.17771 4.22000 4.39076 4.43799 4.52900 4.65206 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C N C H H H O H H O H H C H H O C H H H -0.020049 -0.023483 -0.530423 0.275282 0.273588 0.286481 -0.828714 0.451960 0.393080 -0.781314 0.397042 0.400683 0.208701 0.230907 0.234408 -0.346429 -0.152190 0.168042 0.197743 0.164684 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 13 16 17 C N C O O C O C -0.020049 -0.023483 0.304928 0.016327 0.016411 0.674016 -0.346429 0.378279 1.00000 2.91546486e-01 -2.95396558e-01 -4.53370291e-01 7.82733636e+01 4.98187244e+00 5.63648932e+01 6.42403143e-01 5.36349457e-01 7.54300230e+01 -191.4807 -0.0009 0.0005 0.0008 7.5535 10.7212 14.9222 17.5014 33.3052 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 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 -191.4676 15.3831 32.0266 70.5998 95.0073 111.2528 116.5623 150.1842 184.9780 192.0430 212.6259 219.4704 263.1226 279.9953 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