Gaussian 09 GINC-KIMIK2085 EGARCIAP opt freq EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 26 26 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 154.10179999999997 1 1 AuxInfo=1/0/N:1;6;12;16;17;18;19;21;23;2;3;9;4;5;7;8;10;11;13;14;15;20;22;24;25;26/rA:26nC0N0O0H0H0C0H0H0O0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6933,.9486,.4205;1.8103,.4912,.8465;1.6727,-1.0177,1.1232;2.2954,-1.4841,.4223;2.0686,-1.1224,2.0045;.7616,2.4235,.1118;.0492,2.9162,.7841;1.7585,2.7996,.3522;3.1314,-2.0691,-.5871;3.9493,-1.6681,-.9008;3.0855,-2.9771,-.9048;.4015,2.7216,-1.3493;-.6184,2.4124,-1.5913;.4719,3.7968,-1.5237;1.0916,2.2244,-2.0364;-.6209,.1825,.1802;-1.7129,.389,1.0237;-.7195,-.7176,-.8807;-2.903,-.3051,.8066;-1.6345,1.0981,1.8605;-1.9103,-1.4112,-1.0986;.1409,-.8803,-1.5457;-3.0018,-1.2053,-.2551;-3.7635,-.1429,1.4718;-1.9879,-2.1206,-1.9354;-3.9403,-1.7524,-.426; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6123.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=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 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 14 16 1 1 12 1 1 16 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 16 16 17 17 18 18 19 19 21 21 23 2 6 16 3 4 5 9 7 8 12 10 11 13 14 15 17 18 19 20 21 22 23 24 23 25 26 1.2801 1.5084 1.54 1.5402 1.0471 0.9718 1.4353 1.0965 1.0923 1.5341 0.9634 0.9631 1.0929 1.0915 1.0934 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 6 6 6 13 13 14 1 1 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 6 16 16 3 4 5 5 7 8 12 8 12 12 10 11 11 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 112.2097 128.2307 119.5469 109.3846 105.2449 103.4162 108.4727 106.5251 109.4488 111.9826 107.656 110.13 110.9142 123.6287 126.0506 108.9977 112.0241 109.1753 111.2214 107.6679 108.73 107.8738 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 3 3 4 4 9 9 12 12 -1 -2 177.0116 estimate D2E/DX2|estimate D2E/DX2 180.1648 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 6 16 2 2 2 16 16 16 2 2 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 18 18 1 1 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 2 2 6 6 6 6 6 6 16 16 16 16 3 3 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 3 3 7 8 12 7 8 12 17 18 17 18 4 5 10 11 10 11 13 14 15 13 14 15 13 14 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 -179.2763 -0.5967 -117.9486 -1.827 121.5946 63.2436 179.3652 -57.2132 109.3402 -70.6651 -72.065 107.9298 113.8547 -132.4025 34.1506 -158.9176 -75.9058 91.026 61.2099 -179.6273 -60.705 -57.127 62.0359 -179.0419 -176.1979 -57.035 61.8873 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 129 156 0.10000e-02 0.10000e-05 F 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 2.92D-06 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00239 0.00284 0.00459 0.00615 0.00765 0.01646 0.02126 0.02149 0.02154 0.02156 0.02158 0.02197 0.02230 0.02353 0.02493 0.02579 0.03141 0.04159 0.05051 0.05388 0.05418 0.05600 0.05688 0.07845 0.09366 0.10205 0.12479 0.12785 0.15232 0.15735 0.15999 0.16002 0.16007 0.16022 0.16055 0.16151 0.16189 0.17545 0.21003 0.21987 0.22085 0.23013 0.24500 0.24906 0.25579 0.26797 0.29197 0.29728 0.32048 0.33713 0.33730 0.33744 0.33794 0.34065 0.34423 0.34488 0.34621 0.34639 0.35278 0.38339 0.42118 0.42474 0.46156 0.46392 0.46702 0.47629 0.49410 0.53115 0.54772 0.54927 0.78158 -4.65221987e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.42453 2.85181 2.79393 2.90528 1.96368 1.83546 2.75630 2.07184 2.06462 2.89693 1.82118 1.82053 2.06457 2.06298 2.06630 2.64254 2.64414 2.62854 2.05123 2.62728 2.05253 2.63266 2.04928 2.63395 2.04954 2.04972 1.96131 2.23388 2.08761 1.91012 1.85212 1.79742 1.90148 1.86158 1.90979 1.94862 1.87616 1.92129 1.94324 2.13552 2.17107 1.89334 1.94558 1.90834 1.93882 1.88965 1.89573 1.88405 2.08312 2.10159 2.09670 2.08925 2.10453 2.08919 2.09050 2.09846 2.09349 2.09673 2.08913 2.09727 2.09555 2.09055 2.09706 2.09713 2.09221 2.09380 3.06320 3.16982 3.09952 -0.07237 -2.10875 -0.08427 2.07497 1.06030 3.08478 -1.03916 2.20489 -1.00053 -0.96892 2.10884 1.95946 -2.32666 0.62622 -2.95010 -1.30185 1.40502 1.03795 3.12667 -1.07894 -1.02613 1.06258 3.14016 -3.10499 -1.01628 1.06129 3.10821 -0.05535 0.03027 -3.13329 -3.08445 0.01603 -0.00718 3.09329 -0.03065 3.12252 3.13271 0.00270 -0.01557 3.11859 -3.11616 0.01800 0.00803 -3.12330 3.13798 0.00665 0.01524 -3.13663 -3.11889 0.01243 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00001 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00005 -0.00003 -0.00002 0.00002 -0.00005 -0.00001 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00006 -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 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00006 0.00002 0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00010 -0.00010 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00009 -0.00007 -0.00007 -0.00009 -0.00007 -0.00007 -0.00005 -0.00003 -0.00005 -0.00003 -0.00006 -0.00005 0.00004 0.00004 0.00002 0.00001 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 2.42452 2.85181 2.79394 2.90526 1.96367 1.83546 2.75634 2.07184 2.06462 2.89693 1.82118 1.82053 2.06457 2.06298 2.06630 2.64254 2.64413 2.62855 2.05123 2.62729 2.05253 2.63266 2.04928 2.63395 2.04954 2.04972 1.96133 2.23387 2.08760 1.91012 1.85215 1.79742 1.90148 1.86158 1.90980 1.94861 1.87617 1.92129 1.94324 2.13562 2.17097 1.89333 1.94558 1.90835 1.93882 1.88964 1.89572 1.88405 2.08311 2.10160 2.09671 2.08925 2.10453 2.08920 2.09050 2.09847 2.09349 2.09673 2.08913 2.09727 2.09555 2.09055 2.09706 2.09713 2.09221 2.09379 3.06324 3.16984 3.09952 -0.07237 -2.10884 -0.08435 2.07490 1.06021 3.08470 -1.03923 2.20485 -1.00056 -0.96896 2.10881 1.95939 -2.32671 0.62626 -2.95006 -1.30183 1.40503 1.03788 3.12659 -1.07902 -1.02619 1.06252 3.14010 -3.10507 -1.01635 1.06122 3.10822 -0.05534 0.03026 -3.13329 -3.08446 0.01603 -0.00719 3.09330 -0.03064 3.12252 3.13272 0.00269 -0.01555 3.11859 -3.11616 0.01799 0.00802 -3.12331 3.13800 0.00666 0.01523 -3.13663 -3.11889 0.01244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000416 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.021142e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 16 16 17 17 18 18 19 19 21 21 23 2 6 16 3 4 5 9 7 8 12 10 11 13 14 15 17 18 19 20 21 22 23 24 23 25 26 1.283 1.5091 1.4785 1.5374 1.0391 0.9713 1.4586 1.0964 1.0926 1.533 0.9637 0.9634 1.0925 1.0917 1.0934 1.3984 1.3992 1.391 1.0855 1.3903 1.0862 1.3931 1.0844 1.3938 1.0846 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 6 6 6 13 13 14 1 1 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 6 16 16 3 4 5 5 7 8 12 8 12 12 10 11 11 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 112.375 127.9917 119.6113 109.4418 106.1187 102.9844 108.947 106.6608 109.4232 111.6474 107.496 110.0819 111.3392 122.3563 124.3929 108.4803 111.4737 109.3401 111.0863 108.2689 108.6171 107.9483 119.3541 120.4124 120.1321 119.7054 120.5807 119.702 119.777 120.2331 119.948 120.1337 119.6984 120.1645 120.0661 119.7799 120.1526 120.1567 119.875 119.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 3 4 9 12 -1 175.5087 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 6 16 2 2 2 16 16 16 2 2 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 18 18 1 1 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 2 2 6 6 6 6 6 6 16 16 16 16 3 3 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 3 3 7 8 12 7 8 12 17 18 17 18 4 5 10 11 10 11 13 14 15 13 14 15 13 14 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 177.5892 -4.1464 -120.8226 -4.8286 118.8872 60.7507 176.7447 -59.5396 126.3312 -57.3261 -55.5149 120.8279 112.2685 -133.3077 35.8795 -169.0284 -74.5902 80.5018 59.4702 179.1449 -61.819 -58.7931 60.8815 179.9177 -177.9031 -58.2284 60.8077 178.0875 -3.1711 1.7343 -179.5244 -176.7258 0.9184 -0.4115 177.2327 -1.7564 178.9072 179.4911 0.1546 -0.8918 178.682 -178.5428 1.0311 0.4598 -178.952 179.7931 0.3813 0.8732 -179.7155 -178.6991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0152877169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.000000 2.136710 2.361340 3.895327 4.317731 4.267079 1.092271 1.766905 0.000000 4.008305 3.217977 2.481591 1.435316 2.956752 5.127175 6.019466 5.145018 0.000000 4.381175 3.505769 3.114807 2.125957 3.503631 5.284680 6.250264 5.131247 0.963350 0.000000 4.784419 4.089264 3.154036 2.148194 3.596988 5.966632 6.841295 6.058987 0.963105 1.568334 0.000000 2.522096 3.432432 4.659614 4.940992 5.366882 1.534052 2.171058 2.177762 5.566371 5.661963 6.314841 0.000000 2.812564 3.941193 4.937960 5.265669 5.713502 2.192031 2.518375 3.094627 5.929011 6.163675 6.575472 1.092852 0.000000 3.455588 4.282149 5.623845 5.916064 6.260652 2.155137 2.505986 2.483712 6.508398 6.507372 7.286991 1.091491 1.763442 0.000000 2.796888 3.439758 4.564190 4.609441 5.337037 2.182472 3.085538 2.545796 4.969431 4.960608 5.684340 1.093415 1.776877 1.766211 0.000000 1.540000 2.539711 2.755082 3.367624 3.501978 2.633999 2.878692 3.541200 4.442793 5.047750 4.989777 3.135567 2.847933 4.142506 3.466259 0.000000 2.542919 3.529139 3.667536 4.464973 4.188689 3.330764 3.090208 4.279307 5.666014 6.324144 6.170386 3.942472 3.482909 4.782843 4.538469 1.395160 0.000000 2.542728 3.293142 3.135069 3.372717 4.032582 3.611845 4.070312 4.475650 4.091773 4.764631 4.425402 3.647562 3.211261 4.713044 3.642924 1.394829 2.416183 0.000000 3.828019 4.780261 4.641641 5.344194 5.178665 4.621405 4.369553 5.619176 6.439538 7.192069 6.777152 4.972820 4.284237 5.800497 5.517012 2.416205 1.394712 2.790080 0.000000 2.741238 3.641921 3.994763 4.917327 4.320174 3.249014 2.701678 4.084437 6.223821 6.815797 6.821485 4.133282 3.830797 4.813773 4.887299 2.165414 1.099655 3.412938 2.165330 0.000000 3.828169 4.609277 4.234247 4.472794 5.054041 4.827964 5.109915 5.770251 5.110061 5.868483 5.238962 4.742146 4.065988 5.742752 4.807098 2.416183 2.789946 1.395138 2.416356 3.889601 0.000000 2.741526 3.223438 3.080309 2.979828 4.047005 3.748007 4.455351 4.445226 3.357843 3.942083 3.671207 3.616673 3.379419 4.688840 3.283794 2.165365 3.413128 1.099604 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2.67621 2.69793 2.71748 2.72261 2.76163 2.78568 2.79408 2.82074 2.85614 2.86636 2.88189 2.91991 2.94312 2.97189 3.01796 3.04426 3.15110 3.22336 3.23006 3.25105 3.25424 3.29353 3.31429 3.36409 3.39150 3.40591 3.41650 3.47483 3.48228 3.51708 3.66577 3.84974 4.10355 4.24520 4.26970 4.27928 4.32010 4.39085 4.46213 4.47610 4.49768 4.56392 4.64627 4.83307 6.4735 -3.6971 0.4603 7.4690 -30.9739 -45.9546 -59.1085 -14.4547 -3.5819 4.0039 14.3717 -0.6089 -13.7628 -14.4547 -3.5819 4.0039 95.2371 -29.5370 15.2687 56.1734 -83.1892 -9.1776 26.2959 -17.0081 -17.6755 -1.1622 -1070.5516 -834.4721 -386.3380 -205.2725 -123.4679 -151.3187 38.7858 17.4726 -1.8895 -280.7002 -271.1171 -204.9939 60.8932 -27.6301 -51.4597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:1;6;12;16;17;18;19;21;23;2;3;9;4;5;7;8;10;11;13;14;15;20;22;24;25;26/rA:26nC0N0O0H0H0C0H0H0O0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6876,.9255,.442;1.8348,.4783,.8027;1.7301,-1.0289,1.0872;2.2851,-1.5015,.3466;2.1923,-1.1234,1.9362;.7015,2.4152,.2014;-.0346,2.8513,.8871;1.6806,2.8177,.4713;3.0054,-2.0967,-.7734;3.7996,-1.6981,-1.1462;3.0113,-3.0381,-.9779;.3379,2.7573,-1.248;-.6565,2.3876,-1.5089;.3444,3.8414,-1.3762;1.0631,2.3311,-1.9466;-.558,.1609,.2185;-1.7264,.544,.8844;-.5889,-.8875,-.7076;-2.9114,-.1452,.6491;-1.7123,1.3614,1.5985;-1.7837,-1.5531,-.9573;.3074,-1.1571,-1.2587;-2.9422,-1.1888,-.2733;-3.8135,.1406,1.1789;-1.8124,-2.3516,-1.6907;-3.8725,-1.7122,-.466; 0.000000 1.283004 0.000000 2.307124 1.537410 0.000000 2.907140 2.080986 1.039137 0.000000 2.948638 1.994506 0.971285 1.636650 0.000000 1.509115 2.323278 3.702018 4.227257 4.213530 0.000000 2.104327 3.021990 4.267328 4.961812 4.675167 1.096371 0.000000 2.137212 2.367815 3.895979 4.363107 4.235599 1.092550 1.765200 0.000000 3.997893 3.238103 2.495630 1.458572 2.991794 5.159051 6.039945 5.239854 0.000000 4.369267 3.520752 3.117459 2.135598 3.523556 5.322964 6.287435 5.243948 0.963727 0.000000 4.808990 4.113446 3.153260 2.154762 3.581853 6.038654 6.887724 6.177553 0.963385 1.563801 0.000000 2.516809 3.411775 4.661252 4.946925 5.351463 1.532990 2.169398 2.182352 5.558994 5.643112 6.388077 0.000000 2.783989 3.898154 4.910040 5.217410 5.684324 2.184007 2.518408 3.093277 5.836077 6.056577 6.570695 1.092523 0.000000 3.453479 4.275439 5.631053 5.939790 6.247877 2.156454 2.499286 2.499296 6.534952 6.532811 7.389141 1.091682 1.770067 0.000000 2.796860 3.403990 4.575857 4.630412 5.318353 2.179862 3.083065 2.542523 4.975359 4.935939 5.793301 1.093440 1.775375 1.767221 0.000000 1.478486 2.483403 2.721359 3.295938 3.487673 2.582302 2.821164 3.483383 4.333361 4.930201 4.940159 3.113598 2.819856 4.111377 3.467698 0.000000 2.483614 3.562684 3.802992 4.534928 4.386589 3.140410 2.861038 4.116811 5.666678 6.299782 6.224637 3.702320 3.204860 4.502375 4.357672 1.398372 0.000000 2.497638 3.165589 2.935853 3.122249 3.844535 3.660541 4.102317 4.502198 3.792798 4.484292 4.202379 3.799489 3.372437 4.866357 3.824108 1.399218 2.424395 0.000000 3.760598 4.789451 4.745220 5.379163 5.353618 4.450736 4.160740 5.467878 6.390654 7.118503 6.789372 4.752024 4.019501 5.531322 5.354094 2.412046 1.390965 2.790293 0.000000 2.699390 3.740933 4.221995 5.073720 4.640404 2.981367 2.353834 3.860494 6.311944 6.875680 6.950279 3.775534 3.438537 4.385140 4.605525 2.162899 1.085466 3.411424 2.146914 0.000000 3.769498 4.507560 4.099024 4.272994 4.936176 4.823540 5.085285 5.757365 4.823345 5.588446 5.019790 4.813086 4.135735 5.814284 4.916308 2.413076 2.791665 1.390297 2.415489 3.877106 0.000000 2.715561 3.042551 2.746630 2.570455 3.709693 3.879250 4.559414 4.547309 2.897869 3.535731 3.305854 3.914539 3.681933 5.000038 3.634767 2.160555 3.409240 1.086152 3.876124 4.311092 2.149500 0.000000 4.261141 5.172696 4.869032 5.273270 5.590107 5.146894 5.111063 6.162587 6.037240 6.817196 6.273879 5.223117 4.420584 6.109132 5.588542 2.783565 2.412732 2.411925 1.393143 3.394109 1.393826 3.395862 0.000000 4.627993 5.670808 5.666363 6.370401 6.183832 5.149156 4.659714 6.152472 7.437294 8.169825 7.831604 5.474564 4.715841 6.124751 6.192541 3.394270 2.146023 3.874722 1.084434 2.466068 3.398805 4.960549 2.152934 0.000000 4.640923 5.246715 4.692144 4.654415 5.540870 5.711599 6.072548 6.602878 4.910977 5.676193 4.924257 5.560660 4.881532 6.565417 5.501041 3.395812 3.876025 2.146402 3.398659 4.961421 1.084568 2.471248 2.153533 4.295331 0.000000 5.345669 6.243467 5.853943 6.214573 6.549706 6.196934 6.114402 7.227458 6.895426 7.702220 7.029006 6.189945 5.313975 7.032332 6.549806 3.868226 3.394142 3.394130 2.150052 4.286736 2.151630 4.290398 1.084664 2.478346 2.480407 0.000000 0.9979008 0.6928814 0.5019968 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= 298 298 298 298 298 MxSgAt= 26 MxSgA2= 26. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 2.47D-06 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 298 298 298 298 298 MxSgAt= 26 MxSgA2= 26. 1 2.54686832e+00 -1.45455468e+00 1.81082704e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 7 8 1 1 6 1 1 8 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.020536240 -0.009090889 -0.005157930 -0.003150071 -0.004183835 -0.002392446 0.000261249 0.001207164 -0.000215013 -0.001585084 0.000712785 0.001346770 -0.000429389 -0.000005855 -0.000002224 -0.002654917 0.000139381 0.000527287 -0.000559746 0.000167234 -0.000215060 0.000211255 -0.000087221 0.000584715 0.000460105 -0.000092747 -0.000899991 0.000003523 -0.000147687 0.000047966 -0.000066207 0.000019211 0.000223295 -0.000768460 0.000168852 -0.000268656 0.000362409 -0.000911264 0.000776916 0.000687013 0.000228296 0.000311967 -0.000040826 -0.000143866 0.000017510 0.021501421 0.006784888 0.005334501 0.000475230 0.009801174 0.008580031 0.008276114 -0.004388296 -0.007138565 -0.005473597 0.000555791 0.003759271 -0.001435764 -0.005746324 -0.006694051 -0.000037690 -0.003911502 -0.005840773 -0.007302844 0.001495193 0.004586665 -0.006553928 -0.003685469 -0.000507676 0.008582084 -0.001020428 -0.005734466 0.001206955 0.006882959 0.007463400 0.008567405 0.005252455 0.001506559 0.021501421 0.005127555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -556.140451420202 -556.140451735639 -0.000000315437 -556.140451748127 -0.000000012488 -556.140451752394 -0.000000004267 -556.140451752704 -0.000000000310 -556.140451752750 -0.000000000046 -556.140451752713 0.000000000037 -556.140451752755 -0.000000000042 -556.140451752769 -0.000000000013 -556.140451753 9 5.510181195524e+02 -2.688739578152e+03 8.774694373202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1998490638. IVT= 289186 IEndB= 289186 NGot= 2952790016 MDV= 967664679 LenX= 967664679 LenY= 967575434 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT14928.300S Mon Dec 9 16:41:06 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C N O H H C H H O H H C H H H C C C C H C H C H H H -0.120573 -0.126110 -0.402406 0.569997 0.448603 -0.310995 0.200212 0.201073 -0.781276 0.422544 0.432202 -0.497402 0.192892 0.197450 0.172517 0.456723 -0.116338 -0.382185 -0.127845 0.175046 -0.178510 0.157371 -0.147016 0.190829 0.184457 0.188743 1.00000 -10.45061 -10.44575 -10.44332 -10.43361 -10.43223 -10.43148 -10.41432 -1.40621 -1.32936 -1.18561 -1.09438 -1.01807 -0.98728 -0.98045 -0.89063 -0.88811 -0.85298 -0.83740 -0.83332 -0.80865 -0.77508 -0.74214 -0.71278 -0.69926 -0.68158 -0.67013 -0.66271 -0.64279 -0.63825 -0.61875 -0.61602 -0.58955 -0.58128 -0.57574 -0.56332 -0.55955 -0.54923 -0.54481 -0.46108 -0.46099 -0.11941 -0.09617 -0.07155 -0.06597 -0.05678 -0.03815 -0.02833 -0.01997 -0.01041 -0.00048 0.00379 0.00819 0.01982 0.02204 0.02662 0.03065 0.03437 0.04641 0.04933 0.05475 0.06740 0.07253 0.07420 0.07621 0.08443 0.08748 0.09137 0.09558 0.10198 0.10668 0.11210 0.11822 0.12140 0.12425 0.13928 0.14147 0.14634 0.15183 0.15416 0.15637 0.16645 0.16958 0.17413 0.17453 0.18408 0.18560 0.19218 0.19435 0.20161 0.20545 0.20724 0.21122 0.21835 0.22110 0.22913 0.23607 0.24026 0.24163 0.24961 0.27083 0.27426 0.27968 0.28699 0.28756 0.29057 0.30882 0.31780 0.32562 0.32591 0.33889 0.35385 0.36582 0.39436 0.41000 0.45631 0.52674 0.57934 0.58676 0.62623 0.63350 0.64260 0.64929 0.65878 0.66565 0.69284 0.69764 0.70782 0.71371 0.72127 0.72797 0.73234 0.76337 0.76880 0.77790 0.79634 0.81160 0.83520 0.84175 0.86242 0.87334 0.88169 0.89817 0.90328 0.91034 0.93099 0.94319 0.95312 0.96099 0.96437 0.97558 0.97907 0.99274 1.00417 1.01190 1.02638 1.03671 1.04638 1.07164 1.08064 1.08940 1.09312 1.12496 1.12771 1.13581 1.15578 1.17391 1.18847 1.19227 1.21307 1.22515 1.23839 1.25148 1.29077 1.31477 1.32627 1.35487 1.36406 1.37427 1.38370 1.39925 1.40869 1.42105 1.45742 1.46458 1.48671 1.51746 1.53149 1.54464 1.56340 1.61205 1.63984 1.65715 1.70144 1.73268 1.74497 1.79734 1.82658 1.84861 1.86575 1.87440 1.88853 1.89954 1.91099 1.92195 1.95090 1.96489 1.98105 1.98668 2.01531 2.02859 2.03545 2.06780 2.08260 2.09844 2.12160 2.12659 2.13469 2.15581 2.21057 2.22189 2.23320 2.24318 2.25359 2.26615 2.28468 2.30591 2.35687 2.36391 2.37048 2.37845 2.39596 2.40675 2.42758 2.43490 2.44348 2.46452 2.50047 2.50692 2.51562 2.52230 2.53116 2.53556 2.56114 2.58473 2.59765 2.60673 2.63283 2.64642 2.66526 2.69843 2.71475 2.72278 2.72748 2.77640 2.80271 2.80348 2.82347 2.85641 2.87431 2.87719 2.92770 2.95628 3.01959 3.03873 3.05627 3.16138 3.24746 3.25348 3.25602 3.26179 3.30486 3.34466 3.36653 3.40515 3.41568 3.42833 3.47879 3.50284 3.52135 3.65725 3.87945 4.11787 4.24797 4.27225 4.28049 4.32063 4.38412 4.45395 4.48238 4.50471 4.57780 4.65058 4.84162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C N O H H C H H O H H C H H H C C C C H C H C H H H -0.304505 -0.119199 -0.422436 0.560207 0.452669 -0.290048 0.189059 0.201433 -0.779516 0.421338 0.429916 -0.520635 0.189876 0.195831 0.174220 0.556157 -0.244916 -0.106294 -0.169495 0.170662 -0.175420 0.152577 -0.123013 0.190020 0.182717 0.188793 1.00000 2.43683647e+00 -1.50593628e+00 1.23505279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1938 -3.8277 0.3139 7.2879 -31.0132 -44.2429 -60.7208 -15.9678 -3.5153 4.9698 14.3124 1.0827 -15.3951 -15.9678 -3.5153 4.9698 83.6057 -34.0939 13.4742 54.7821 -80.0172 -11.0418 30.6263 -16.3449 -17.5981 -0.9527 -1045.1206 -856.3478 -347.0072 -194.5151 -113.8867 -137.8412 28.5438 19.4345 -23.6417 -273.6984 -250.0527 -202.5467 58.4655 -28.8315 -50.5593 0 -556.1404518 6.336E-9 3.722E-6 10.6409478,0.804959,-11.4459068,-11.8716867,-2.6135081,3.6949609 C01 [X(C9H14N1O2)] 2.4200693 -1.4989229 0.1353145 0.000003743 0.000003551 0.000000699 0.000001237 -0.000009453 -0.000001153 -0.000001302 -0.000002520 -0.000003848 -0.000005053 -0.000006742 -0.000002670 0.000000542 -0.000005607 -0.000003427 0.000003201 -0.000004049 0.000003570 0.000004484 -0.000001298 0.000002688 0.000004325 -0.000002934 0.000001618 0.000002209 0.000004510 -0.000008326 -0.000003984 -0.000007757 -0.000008726 -0.000008017 -0.000004052 -0.000003493 0.000002190 0.000001463 0.000001762 0.000002240 0.000002510 0.000003695 0.000004434 0.000001055 0.000004550 0.000001366 0.000000713 0.000001708 0.000000545 -0.000002503 -0.000001728 0.000002170 0.000003249 0.000004294 -0.000000933 0.000002973 -0.000000755 -0.000000601 0.000003923 0.000002286 0.000003201 -0.000000364 0.000002914 -0.000004642 0.000002732 0.000000192 -0.000003276 0.000001056 -0.000001305 -0.000001769 0.000004588 0.000001017 0.000001693 0.000003649 0.000003873 -0.000005486 0.000005071 -0.000001009 -0.000002515 0.000006234 0.000001573 154.10179999999997 AuxInfo=1/0/N:1;6;12;16;17;18;19;21;23;2;3;9;4;5;7;8;10;11;13;14;15;20;22;24;25;26/rA:26nC0N0O0H0H0C0H0H0O0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6876,.9255,.442;1.8348,.4783,.8027;1.7301,-1.0289,1.0872;2.2851,-1.5015,.3466;2.1923,-1.1234,1.9362;.7015,2.4152,.2014;-.0346,2.8513,.8871;1.6806,2.8177,.4713;3.0054,-2.0967,-.7734;3.7996,-1.6981,-1.1462;3.0113,-3.0381,-.9779;.3379,2.7573,-1.248;-.6565,2.3876,-1.5089;.3444,3.8414,-1.3762;1.0631,2.3311,-1.9466;-.558,.1609,.2185;-1.7264,.544,.8844;-.5889,-.8875,-.7076;-2.9114,-.1452,.6491;-1.7123,1.3614,1.5985;-1.7837,-1.5531,-.9573;.3074,-1.1571,-1.2587;-2.9422,-1.1888,-.2733;-3.8135,.1406,1.1789;-1.8124,-2.3516,-1.6907;-3.8725,-1.7122,-.466; Gaussian 09 GINC-KIMIK2085 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 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:1;6;12;16;17;18;19;21;23;2;3;9;4;5;7;8;10;11;13;14;15;20;22;24;25;26/rA:26nC0N0O0H0H0C0H0H0O0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6876,.9255,.442;1.8348,.4783,.8027;1.7301,-1.0289,1.0872;2.2851,-1.5015,.3466;2.1923,-1.1234,1.9362;.7015,2.4152,.2014;-.0346,2.8513,.8871;1.6806,2.8177,.4713;3.0054,-2.0967,-.7734;3.7996,-1.6981,-1.1462;3.0113,-3.0381,-.9779;.3379,2.7573,-1.248;-.6565,2.3876,-1.5089;.3444,3.8414,-1.3762;1.0631,2.3311,-1.9466;-.558,.1609,.2185;-1.7264,.544,.8844;-.5889,-.8875,-.7076;-2.9114,-.1452,.6491;-1.7123,1.3614,1.5985;-1.7837,-1.5531,-.9573;.3074,-1.1571,-1.2587;-2.9422,-1.1888,-.2733;-3.8135,.1406,1.1789;-1.8124,-2.3516,-1.6907;-3.8725,-1.7122,-.466; 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 21 22 23 24 25 26 12 14 16 1 1 12 1 1 16 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-6124.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 16 16 17 17 18 18 19 19 21 21 23 2 6 16 3 4 5 9 7 8 12 10 11 13 14 15 17 18 19 20 21 22 23 24 23 25 26 1.283 1.5091 1.4785 1.5374 1.0391 0.9713 1.4586 1.0964 1.0926 1.533 0.9637 0.9634 1.0925 1.0917 1.0934 1.3984 1.3992 1.391 1.0855 1.3903 1.0862 1.3931 1.0844 1.3938 1.0846 1.0847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 6 6 6 13 13 14 1 1 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 6 16 16 3 4 5 5 7 8 12 8 12 12 10 11 11 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 112.375 127.9917 119.6113 109.4418 106.1187 102.9844 108.947 106.6608 109.4232 111.6474 107.496 110.0819 111.3392 122.3563 124.3929 108.4803 111.4737 109.3401 111.0863 108.2689 108.6171 107.9483 119.3541 120.4124 120.1321 119.7054 120.5807 119.702 119.777 120.2331 119.948 120.1337 119.6984 120.1645 120.0661 119.7799 120.1526 120.1567 119.875 119.9657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 3 3 4 4 9 9 12 12 -1 -2 175.5087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.6173 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 6 16 2 2 2 16 16 16 2 2 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 18 18 1 1 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 2 2 6 6 6 6 6 6 16 16 16 16 3 3 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 3 3 7 8 12 7 8 12 17 18 17 18 4 5 10 11 10 11 13 14 15 13 14 15 13 14 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 177.5892 -4.1464 -120.8226 -4.8286 118.8872 60.7507 176.7447 -59.5396 126.3312 -57.3261 -55.5149 120.8279 112.2685 -133.3077 35.8795 -169.0284 -74.5902 80.5018 59.4702 179.1449 -61.819 -58.7931 60.8815 179.9177 -177.9031 -58.2284 60.8077 178.0875 -3.1711 1.7343 -179.5244 -176.7258 0.9184 -0.4115 177.2327 -1.7564 178.9072 179.4911 0.1546 -0.8918 178.682 -178.5428 1.0311 0.4598 -178.952 179.7931 0.3813 0.8732 -179.7155 -178.6991 0.7122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00079 0.00177 0.00198 0.00358 0.00391 0.00677 0.01535 0.01781 0.01856 0.02215 0.02243 0.02494 0.02532 0.02689 0.02837 0.02917 0.02956 0.03030 0.03149 0.03532 0.03722 0.04335 0.04385 0.04552 0.04638 0.05781 0.07623 0.09276 0.10492 0.10823 0.11349 0.11585 0.11826 0.12208 0.12540 0.12604 0.12790 0.13063 0.14692 0.16530 0.17012 0.19288 0.19507 0.19631 0.19861 0.20420 0.22668 0.28676 0.29653 0.32535 0.33516 0.34376 0.34605 0.34920 0.35052 0.35208 0.35468 0.36492 0.36962 0.37040 0.37082 0.37221 0.42926 0.43078 0.46608 0.48435 0.48619 0.52104 0.52471 0.55003 0.55782 0.72912 Angle between quadratic step and forces= 45.31 degrees. 1 2 0.00011889 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.42453 2.85181 2.79393 2.90528 1.96368 1.83546 2.75630 2.07184 2.06462 2.89693 1.82118 1.82053 2.06457 2.06298 2.06630 2.64254 2.64414 2.62854 2.05123 2.62728 2.05253 2.63266 2.04928 2.63395 2.04954 2.04972 1.96131 2.23388 2.08761 1.91012 1.85212 1.79742 1.90148 1.86158 1.90979 1.94862 1.87616 1.92129 1.94324 2.13552 2.17107 1.89334 1.94558 1.90834 1.93882 1.88965 1.89573 1.88405 2.08312 2.10159 2.09670 2.08925 2.10453 2.08919 2.09050 2.09846 2.09349 2.09673 2.08913 2.09727 2.09555 2.09055 2.09706 2.09713 2.09221 2.09380 3.06320 3.16982 3.09952 -0.07237 -2.10875 -0.08427 2.07497 1.06030 3.08478 -1.03916 2.20489 -1.00053 -0.96892 2.10884 1.95946 -2.32666 0.62622 -2.95010 -1.30185 1.40502 1.03795 3.12667 -1.07894 -1.02613 1.06258 3.14016 -3.10499 -1.01628 1.06129 3.10821 -0.05535 0.03027 -3.13329 -3.08445 0.01603 -0.00718 3.09329 -0.03065 3.12252 3.13271 0.00270 -0.01557 3.11859 -3.11616 0.01800 0.00803 -3.12330 3.13798 0.00665 0.01524 -3.13663 -3.11889 0.01243 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 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 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00025 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 0.00001 0.00001 -0.00010 -0.00009 -0.00008 -0.00010 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00006 -0.00003 -0.00004 0.00011 0.00003 0.00010 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 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 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00025 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 0.00001 0.00001 -0.00010 -0.00009 -0.00008 -0.00010 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00006 -0.00003 -0.00004 0.00011 0.00003 0.00010 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 2.42453 2.85180 2.79394 2.90526 1.96368 1.83546 2.75633 2.07184 2.06462 2.89694 1.82118 1.82053 2.06457 2.06298 2.06630 2.64254 2.64413 2.62854 2.05123 2.62728 2.05253 2.63266 2.04928 2.63395 2.04954 2.04972 1.96134 2.23386 2.08760 1.91012 1.85211 1.79741 1.90148 1.86158 1.90981 1.94861 1.87617 1.92128 1.94324 2.13577 2.17080 1.89334 1.94558 1.90834 1.93882 1.88965 1.89573 1.88406 2.08311 2.10160 2.09671 2.08925 2.10453 2.08919 2.09050 2.09846 2.09349 2.09673 2.08913 2.09727 2.09555 2.09056 2.09706 2.09713 2.09221 2.09379 3.06326 3.16989 3.09953 -0.07236 -2.10886 -0.08436 2.07489 1.06020 3.08469 -1.03924 2.20483 -1.00058 -0.96898 2.10879 1.95942 -2.32670 0.62632 -2.95007 -1.30175 1.40505 1.03792 3.12664 -1.07898 -1.02615 1.06256 3.14014 -3.10502 -1.01630 1.06127 3.10821 -0.05535 0.03026 -3.13330 -3.08445 0.01604 -0.00718 3.09330 -0.03065 3.12252 3.13272 0.00270 -0.01556 3.11859 -3.11616 0.01799 0.00803 -3.12331 3.13799 0.00666 0.01523 -3.13663 -3.11889 0.01243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000538 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.314988e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 16 16 17 17 18 18 19 19 21 21 23 2 6 16 3 4 5 9 7 8 12 10 11 13 14 15 17 18 19 20 21 22 23 24 23 25 26 1.283 1.5091 1.4785 1.5374 1.0391 0.9713 1.4586 1.0964 1.0926 1.533 0.9637 0.9634 1.0925 1.0917 1.0934 1.3984 1.3992 1.391 1.0855 1.3903 1.0862 1.3931 1.0844 1.3938 1.0846 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 6 6 6 13 13 14 1 1 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 6 16 16 3 4 5 5 7 8 12 8 12 12 10 11 11 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 112.375 127.9917 119.6113 109.4418 106.1187 102.9844 108.947 106.6608 109.4232 111.6474 107.496 110.0819 111.3392 122.3563 124.3929 108.4803 111.4737 109.3401 111.0863 108.2689 108.6171 107.9483 119.3541 120.4124 120.1321 119.7054 120.5807 119.702 119.777 120.2331 119.948 120.1337 119.6984 120.1645 120.0661 119.7799 120.1526 120.1567 119.875 119.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 3 4 9 12 -1 175.5087 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 6 16 2 2 2 16 16 16 2 2 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 18 18 1 1 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 2 2 6 6 6 6 6 6 16 16 16 16 3 3 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 3 3 7 8 12 7 8 12 17 18 17 18 4 5 10 11 10 11 13 14 15 13 14 15 13 14 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 177.5892 -4.1464 -120.8226 -4.8286 118.8872 60.7507 176.7447 -59.5396 126.3312 -57.3261 -55.5149 120.8279 112.2685 -133.3077 35.8795 -169.0284 -74.5902 80.5018 59.4702 179.1449 -61.819 -58.7931 60.8815 179.9177 -177.9031 -58.2284 60.8077 178.0875 -3.1711 1.7343 -179.5244 -176.7258 0.9184 -0.4115 177.2327 -1.7564 178.9072 179.4911 0.1546 -0.8918 178.682 -178.5428 1.0311 0.4598 -178.952 179.7931 0.3813 0.8732 -179.7155 -178.6991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0157697740 0.000000 1.283004 0.000000 2.307124 1.537410 0.000000 2.907140 2.080986 1.039137 0.000000 2.948638 1.994506 0.971285 1.636650 0.000000 1.509115 2.323278 3.702018 4.227257 4.213530 0.000000 2.104327 3.021990 4.267328 4.961812 4.675167 1.096371 0.000000 2.137212 2.367815 3.895979 4.363107 4.235599 1.092550 1.765200 0.000000 3.997893 3.238103 2.495630 1.458572 2.991794 5.159051 6.039945 5.239854 0.000000 4.369267 3.520752 3.117459 2.135598 3.523556 5.322964 6.287435 5.243948 0.963727 0.000000 4.808990 4.113446 3.153260 2.154762 3.581853 6.038654 6.887724 6.177553 0.963385 1.563801 0.000000 2.516809 3.411775 4.661252 4.946925 5.351463 1.532990 2.169398 2.182352 5.558994 5.643112 6.388077 0.000000 2.783989 3.898154 4.910040 5.217410 5.684324 2.184007 2.518408 3.093277 5.836077 6.056577 6.570695 1.092523 0.000000 3.453479 4.275439 5.631053 5.939790 6.247877 2.156454 2.499286 2.499296 6.534952 6.532811 7.389141 1.091682 1.770067 0.000000 2.796860 3.403990 4.575857 4.630412 5.318353 2.179862 3.083065 2.542523 4.975359 4.935939 5.793301 1.093440 1.775375 1.767221 0.000000 1.478486 2.483403 2.721359 3.295938 3.487673 2.582302 2.821164 3.483383 4.333361 4.930201 4.940159 3.113598 2.819856 4.111377 3.467698 0.000000 2.483614 3.562684 3.802992 4.534928 4.386589 3.140410 2.861038 4.116811 5.666678 6.299782 6.224637 3.702320 3.204860 4.502375 4.357672 1.398372 0.000000 2.497638 3.165589 2.935853 3.122249 3.844535 3.660541 4.102317 4.502198 3.792798 4.484292 4.202379 3.799489 3.372437 4.866357 3.824108 1.399218 2.424395 0.000000 3.760598 4.789451 4.745220 5.379163 5.353618 4.450736 4.160740 5.467878 6.390654 7.118503 6.789372 4.752024 4.019501 5.531322 5.354094 2.412046 1.390965 2.790293 0.000000 2.699390 3.740933 4.221995 5.073720 4.640404 2.981367 2.353834 3.860494 6.311944 6.875680 6.950279 3.775534 3.438537 4.385140 4.605525 2.162899 1.085466 3.411424 2.146914 0.000000 3.769498 4.507560 4.099024 4.272994 4.936176 4.823540 5.085285 5.757365 4.823345 5.588446 5.019790 4.813086 4.135735 5.814284 4.916308 2.413076 2.791665 1.390297 2.415489 3.877106 0.000000 2.715561 3.042551 2.746630 2.570455 3.709693 3.879250 4.559414 4.547309 2.897869 3.535731 3.305854 3.914539 3.681933 5.000038 3.634767 2.160555 3.409240 1.086152 3.876124 4.311092 2.149500 0.000000 4.261141 5.172696 4.869032 5.273270 5.590107 5.146894 5.111063 6.162587 6.037240 6.817196 6.273879 5.223117 4.420584 6.109132 5.588542 2.783565 2.412732 2.411925 1.393143 3.394109 1.393826 3.395862 0.000000 4.627993 5.670808 5.666363 6.370401 6.183832 5.149156 4.659714 6.152472 7.437294 8.169825 7.831604 5.474564 4.715841 6.124751 6.192541 3.394270 2.146023 3.874722 1.084434 2.466068 3.398805 4.960549 2.152934 0.000000 4.640923 5.246715 4.692144 4.654415 5.540870 5.711599 6.072548 6.602878 4.910977 5.676193 4.924257 5.560660 4.881532 6.565417 5.501041 3.395812 3.876025 2.146402 3.398659 4.961421 1.084568 2.471248 2.153533 4.295331 0.000000 5.345669 6.243467 5.853943 6.214573 6.549706 6.196934 6.114402 7.227458 6.895426 7.702220 7.029006 6.189945 5.313975 7.032332 6.549806 3.868226 3.394142 3.394130 2.150052 4.286736 2.151630 4.290398 1.084664 2.478346 2.480407 0.000000 0.9979008 0.6928814 0.5019968 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= 298 RedAO= T EigKep= 2.47D-06 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 298 298 298 298 298 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -556.140451752753 -556.140451753 1 5.510181195775e+02 -2.688739578125e+03 8.774694372688e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1998490638. IVT= 289186 IEndB= 289186 NGot= 2952790016 MDV= 967664679 LenX= 967664679 LenY= 967575434 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789454 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1998209963. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.41D-14 1.23D-09 XBig12= 6.80D+01 3.93D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.41D-14 1.23D-09 XBig12= 6.84D+00 3.00D-01. 78 vectors produced by pass 2 Test12= 1.41D-14 1.23D-09 XBig12= 1.50D-01 5.29D-02. 78 vectors produced by pass 3 Test12= 1.41D-14 1.23D-09 XBig12= 1.72D-03 4.96D-03. 78 vectors produced by pass 4 Test12= 1.41D-14 1.23D-09 XBig12= 1.25D-05 2.81D-04. 78 vectors produced by pass 5 Test12= 1.41D-14 1.23D-09 XBig12= 6.39D-08 2.16D-05. 75 vectors produced by pass 6 Test12= 1.41D-14 1.23D-09 XBig12= 3.13D-10 1.51D-06. 25 vectors produced by pass 7 Test12= 1.41D-14 1.23D-09 XBig12= 2.33D-12 1.35D-07. 19 vectors produced by pass 8 Test12= 1.41D-14 1.23D-09 XBig12= 1.49D-13 4.57D-08. 17 vectors produced by pass 9 Test12= 1.41D-14 1.23D-09 XBig12= 4.62D-15 7.58D-09. 10 vectors produced by pass 10 Test12= 1.41D-14 1.23D-09 XBig12= 1.72D-16 1.86D-09. 5 vectors produced by pass 11 Test12= 1.41D-14 1.23D-09 XBig12= 4.36D-16 2.12D-09. 1 vectors produced by pass 12 Test12= 1.41D-14 1.23D-09 XBig12= 1.15D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 620 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.060 5.394 121.673 -0.341 11.151 95.906 149.258 3.153 130.966 -2.541 17.840 111.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4508.400S Mon Dec 9 16:50:33 2024 -10.45061 -10.44575 -10.44332 -10.43361 -10.43223 -10.43148 -10.41432 -1.40621 -1.32936 -1.18561 -1.09438 -1.01807 -0.98728 -0.98045 -0.89063 -0.88811 -0.85298 -0.83740 -0.83332 -0.80865 -0.77508 -0.74214 -0.71278 -0.69926 -0.68158 -0.67013 -0.66271 -0.64279 -0.63825 -0.61875 -0.61602 -0.58955 -0.58128 -0.57574 -0.56332 -0.55955 -0.54923 -0.54481 -0.46108 -0.46099 -0.11941 -0.09617 -0.07155 -0.06597 -0.05678 -0.03815 -0.02833 -0.01997 -0.01041 -0.00048 0.00379 0.00819 0.01982 0.02204 0.02662 0.03065 0.03437 0.04641 0.04933 0.05475 0.06740 0.07253 0.07420 0.07621 0.08443 0.08748 0.09137 0.09558 0.10198 0.10668 0.11210 0.11822 0.12140 0.12425 0.13928 0.14147 0.14634 0.15183 0.15416 0.15637 0.16645 0.16958 0.17413 0.17453 0.18408 0.18560 0.19218 0.19435 0.20161 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2.12160 2.12659 2.13469 2.15581 2.21057 2.22189 2.23320 2.24318 2.25359 2.26615 2.28468 2.30591 2.35687 2.36391 2.37048 2.37845 2.39596 2.40675 2.42758 2.43490 2.44348 2.46452 2.50047 2.50692 2.51562 2.52230 2.53116 2.53556 2.56114 2.58473 2.59765 2.60673 2.63283 2.64642 2.66526 2.69843 2.71475 2.72278 2.72748 2.77640 2.80271 2.80348 2.82347 2.85641 2.87431 2.87719 2.92770 2.95628 3.01959 3.03873 3.05627 3.16138 3.24746 3.25348 3.25602 3.26179 3.30486 3.34466 3.36653 3.40515 3.41568 3.42833 3.47879 3.50284 3.52135 3.65725 3.87945 4.11787 4.24797 4.27225 4.28049 4.32063 4.38412 4.45395 4.48238 4.50471 4.57780 4.65058 4.84162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C N O H H C H H O H H C H H H C C C C H C H C H H H -0.304505 -0.119199 -0.422436 0.560207 0.452669 -0.290048 0.189059 0.201433 -0.779516 0.421338 0.429916 -0.520635 0.189876 0.195831 0.174220 0.556157 -0.244916 -0.106294 -0.169495 0.170662 -0.175420 0.152577 -0.123013 0.190020 0.182717 0.188793 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 16 17 18 19 21 23 C N O C O C C C C C C C -0.304505 -0.119199 0.590441 0.100444 0.071738 0.039291 0.556157 -0.074254 0.046284 0.020525 0.007298 0.065781 1.00000 2.43683624e+00 -1.50593606e+00 1.23505526e-01 1.40060213e+02 5.39385320e+00 1.21673148e+02 -3.41328472e-01 1.11506274e+01 9.59056800e+01 -5.8869 -3.5930 -0.0004 0.0006 0.0007 12.1486 21.1752 47.9899 54.9560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9035 47.9287 54.9030 80.6054 102.4749 152.5613 163.8592 194.2130 219.5332 259.6001 275.2648 302.2702 342.1612 411.8888 412.8295 456.3606 470.9825 502.3570 545.0592 579.3761 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