Gaussian 09 GINC-KIMIK2142 EGARCIAP opt freq EM64L-G09RevD.01 10-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (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) 201.11030319999998 1 1 AuxInfo=1/0/N:1;6;12;15;16;17;18;20;22;27;25;2;3;9;26;4;5;7;8;10;11;13;14;19;21;23;24;28;29;30/rA:30nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0F0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6191,.0467,.5827;2.317,-1.0064,.8062;1.379,-2.1952,1.0715;1.4958,-2.8404,.2654;1.7652,-2.6057,1.8626;2.4768,1.2701,.3706;2.1878,1.9942,1.1414;3.5252,1.0124,.5386;1.6455,-3.6504,-.9383;2.4912,-3.7538,-1.3886;1.0874,-4.4036,-1.1602;2.2671,1.8731,-1.0232;1.2262,2.1656,-1.1799;2.552,1.1642,-1.8054;.1482,.1595,.4831;-.5234,1.0911,1.2809;-.5587,-.6022,-.4538;-1.9024,1.2313,1.1644;.019,1.6913,2.0047;-1.933,-.4359,-.5831;-.0325,-1.2937,-1.1054;-2.6061,.4732,.2312;-2.4255,1.9411,1.7957;-2.4778,-1.0108,-1.324;3.04,2.9719,-1.1559;-4.0206,.638,.1006;-4.5094,-.2325,-.9231;-4.2527,-1.2434,-.6842;-5.5733,-.1411,-.9911;-4.0678,.0356,-1.8602; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15439.inp" -scrdir="/scratch/" nprocshared=12 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 27 28 29 30 12 14 16 1 1 12 1 1 16 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 19 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 16 16 17 17 18 18 20 20 22 26 27 27 27 2 6 15 3 4 5 9 7 8 12 10 11 13 14 25 16 17 18 19 20 21 22 23 22 24 26 27 28 29 30 1.283 1.5091 1.4785 1.5374 1.0391 0.9713 1.4586 1.0964 1.0925 1.533 0.9637 0.9634 1.0925 1.0934 1.35 1.3984 1.3992 1.391 1.0855 1.3903 1.0862 1.3931 1.0844 1.3938 1.0846 1.43 1.43 1.07 1.07 1.07 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 6 6 6 13 13 14 1 1 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 22 26 26 26 28 28 29 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 27 27 27 27 27 27 6 15 15 3 4 5 5 7 8 12 8 12 12 10 11 11 13 14 25 14 25 25 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 26 26 27 28 29 30 29 30 30 112.375 127.9917 119.6112 109.4417 106.1187 102.9844 108.9469 106.6608 109.4232 111.6475 107.496 110.0819 111.3392 122.3563 124.3929 108.4803 111.4737 111.0863 109.3401 108.617 108.2689 107.9482 119.3541 120.4124 120.1321 119.7054 120.5807 119.7019 119.777 120.2331 119.948 120.1337 119.6984 120.1646 120.0661 119.78 120.1526 120.1568 119.8749 119.9657 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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 A48 A49 3 3 4 4 9 9 12 12 -1 -2 175.5087 estimate D2E/DX2|estimate D2E/DX2 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 D52 D53 D54 D55 D56 6 15 2 2 2 15 15 15 2 2 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 17 17 1 1 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 18 20 22 22 22 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 26 26 26 2 2 6 6 6 6 6 6 15 15 15 15 3 3 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 26 26 27 27 27 3 3 7 8 12 7 8 12 16 17 16 17 4 5 10 11 10 11 13 14 25 13 14 25 13 14 25 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 26 20 26 18 26 18 26 27 27 28 29 30 177.5892 -4.1464 -120.8225 -4.8286 118.8871 60.7507 176.7447 -59.5396 126.3312 -57.326 -55.5149 120.8279 112.2685 -133.3077 35.8794 -169.0284 -74.5903 80.5018 59.4703 -61.8189 179.1449 -58.7932 179.9176 60.8815 -177.9031 60.8077 -58.2284 178.0875 -3.1711 1.7343 -179.5244 -176.7258 0.9184 -0.4115 177.2326 -1.7564 178.9072 179.4911 0.1547 -0.8918 178.682 -178.5428 1.0311 0.4599 -178.9521 179.7932 0.3813 0.8731 -179.7155 -178.6991 0.7123 179.413 0.0 57.4977 177.4977 -62.5023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 145 180 0.10000e-02 0.10000e-05 F 30 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= 360 RedAO= T EigKep= 1.19D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 27 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00302 0.00596 0.00657 0.00789 0.01002 0.01273 0.01720 0.01765 0.02027 0.02080 0.02166 0.02193 0.02195 0.02220 0.02264 0.02269 0.02502 0.02646 0.02879 0.03506 0.04098 0.04547 0.05427 0.05590 0.05890 0.07052 0.09061 0.10320 0.10781 0.11349 0.12463 0.12864 0.13703 0.15202 0.15649 0.15991 0.16003 0.16018 0.16105 0.16108 0.16302 0.16896 0.17492 0.19930 0.21445 0.22297 0.22504 0.22904 0.23467 0.23635 0.25465 0.25909 0.27820 0.29141 0.31572 0.34008 0.34302 0.34450 0.34526 0.34549 0.35174 0.35382 0.35489 0.35545 0.36611 0.37142 0.37232 0.37454 0.39642 0.40785 0.41548 0.42946 0.43981 0.46056 0.46723 0.48467 0.51062 0.53239 0.54228 0.54725 0.55603 0.58026 0.77781 -2.69096949e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.42836 2.84207 2.79306 2.79454 2.00204 1.85838 2.65056 2.07095 2.06394 2.89025 1.82296 1.82217 2.06736 2.06799 2.61076 2.66251 2.65099 2.60440 2.05138 2.62742 2.05353 2.65986 2.04845 2.64870 2.04601 2.52164 2.69154 2.06903 2.05593 2.06870 1.98103 2.19891 2.10324 1.94876 1.83583 1.93939 2.00155 1.89408 1.91891 1.94912 1.88518 1.89573 1.91937 2.05855 2.11130 1.88786 1.94934 1.94176 1.88162 1.91440 1.88680 1.88779 2.09401 2.11366 2.07332 2.10356 2.10011 2.07940 2.11202 2.09691 2.07332 2.10103 2.11472 2.06739 2.08771 2.07992 2.11544 2.08831 2.01799 2.17686 2.08618 1.93496 1.84150 1.93513 1.91195 1.92563 1.91281 3.09637 3.13460 3.10894 -0.03183 -2.09482 -0.03641 2.09918 1.04600 3.10441 -1.04318 2.24770 -0.96595 -0.89302 2.17652 -2.57070 -0.39505 0.05427 -2.32789 -2.07001 1.83102 1.03907 -1.10658 3.10943 -1.04914 3.08840 1.02122 -3.10878 1.02875 -1.03843 3.10238 -0.05556 0.03118 -3.12675 -3.08379 0.01058 -0.01341 3.08095 -0.02748 3.12429 3.13026 -0.00116 -0.00791 3.11783 -3.10290 0.02284 0.00567 -3.13030 3.13736 0.00139 0.01198 -3.13578 -3.11343 0.02200 3.12183 -0.01382 1.07109 3.13954 -1.07407 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00007 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00009 -0.00001 0.00002 0.00003 0.00003 0.00005 0.00001 0.00001 0.00003 -0.00011 -0.00009 -0.00009 -0.00007 0.00016 0.00017 -0.00029 -0.00027 -0.00026 -0.00024 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 -0.00009 0.00004 0.00005 0.00002 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00004 0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00007 -0.00001 -0.00017 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00004 0.00006 0.00009 0.00008 0.00010 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00010 0.00015 -0.00001 0.00005 -0.00042 -0.00034 -0.00039 -0.00032 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00008 0.00003 -0.00008 -0.00004 0.00008 -0.00005 0.00007 0.00004 -0.00007 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00005 0.00007 0.00002 -0.00015 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00009 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00010 -0.00017 -0.00004 0.00008 0.00013 0.00012 0.00015 0.00001 0.00000 0.00004 -0.00012 -0.00005 0.00001 0.00008 0.00016 0.00022 -0.00071 -0.00061 -0.00065 -0.00056 -0.00019 -0.00018 -0.00018 -0.00017 -0.00016 -0.00016 -0.00017 -0.00016 -0.00016 0.00005 0.00008 -0.00002 0.00002 -0.00005 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00004 0.00002 -0.00005 -0.00004 0.00004 -0.00005 0.00004 0.00002 -0.00006 0.00008 0.00008 0.00007 2.42836 2.84206 2.79309 2.79449 2.00210 1.85840 2.65042 2.07095 2.06394 2.89024 1.82296 1.82216 2.06736 2.06799 2.61075 2.66252 2.65098 2.60439 2.05137 2.62742 2.05354 2.65988 2.04845 2.64871 2.04601 2.52163 2.69154 2.06903 2.05593 2.06870 1.98107 2.19887 2.10325 1.94878 1.83582 1.93937 2.00161 1.89407 1.91890 1.94913 1.88518 1.89571 1.91940 2.05846 2.11132 1.88785 1.94933 1.94178 1.88162 1.91439 1.88680 1.88779 2.09395 2.11372 2.07332 2.10357 2.10011 2.07940 2.11201 2.09690 2.07334 2.10103 2.11472 2.06739 2.08773 2.07990 2.11544 2.08829 2.01802 2.17686 2.08619 1.93495 1.84149 1.93513 1.91196 1.92564 1.91282 3.09627 3.13443 3.10890 -0.03175 -2.09469 -0.03630 2.09934 1.04601 3.10441 -1.04315 2.24758 -0.96600 -0.89301 2.17659 -2.57054 -0.39483 0.05357 -2.32850 -2.07066 1.83046 1.03889 -1.10676 3.10924 -1.04930 3.08823 1.02105 -3.10895 1.02859 -1.03859 3.10242 -0.05547 0.03116 -3.12673 -3.08383 0.01054 -0.01340 3.08097 -0.02748 3.12430 3.13022 -0.00119 -0.00789 3.11786 -3.10289 0.02286 0.00570 -3.13034 3.13738 0.00134 0.01194 -3.13573 -3.11348 0.02203 3.12186 -0.01387 1.07117 3.13962 -1.07400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001528 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.600735e-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 R27 R28 R29 R30 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 16 16 17 17 18 18 20 20 22 26 27 27 27 2 6 15 3 4 5 9 7 8 12 10 11 13 14 25 16 17 18 19 20 21 22 23 22 24 26 27 28 29 30 1.285 1.504 1.478 1.4788 1.0594 0.9834 1.4026 1.0959 1.0922 1.5295 0.9647 0.9642 1.094 1.0943 1.3816 1.4089 1.4028 1.3782 1.0855 1.3904 1.0867 1.4075 1.084 1.4016 1.0827 1.3344 1.4243 1.0949 1.088 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 6 6 6 13 13 14 1 1 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 22 26 26 26 28 28 29 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 27 27 27 27 27 27 6 15 15 3 4 5 5 7 8 12 8 12 12 10 11 11 13 14 25 14 25 25 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 26 26 27 28 29 30 29 30 30 113.5049 125.9885 120.5066 111.6555 105.185 111.1188 114.6802 108.523 109.9456 111.6761 108.0128 108.6176 109.972 117.9462 120.9687 108.1664 111.6888 111.2547 107.8086 109.6872 108.1054 108.1626 119.9781 121.1037 118.7923 120.5251 120.3276 119.1408 121.0096 120.144 118.7923 120.3799 121.1646 118.453 119.6171 119.1707 121.2058 119.6516 115.6225 124.7251 119.5291 110.8651 105.5104 110.875 109.5464 110.3306 109.5962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 3 4 9 12 -1 177.4088 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 6 15 2 2 2 15 15 15 2 2 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 17 17 1 1 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 18 20 22 22 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 26 26 2 2 6 6 6 6 6 6 15 15 15 15 3 3 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 26 26 27 27 3 3 7 8 12 7 8 12 16 17 16 17 4 5 10 11 10 11 13 14 25 13 14 25 13 14 25 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 26 20 26 18 26 18 26 27 27 28 29 178.1293 -1.8236 -120.0243 -2.0862 120.2742 59.9314 177.8696 -59.77 128.7836 -55.345 -51.1663 124.7051 -147.2902 -22.6345 3.1095 -133.3782 -118.6027 104.9096 59.5346 -63.4023 178.1571 -60.1111 176.952 58.5114 -178.1201 58.943 -59.4977 177.753 -3.1831 1.7866 -179.1495 -176.6879 0.606 -0.7685 176.5254 -1.5743 179.0086 179.3508 -0.0663 -0.4533 178.6387 -177.783 1.3089 0.3248 -179.3531 179.7575 0.0796 0.6866 -179.6667 -178.3863 1.2603 178.8678 -0.7916 61.3689 179.8822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0185802425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.11030319999998 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0.000000 2.123699 3.047171 4.268147 4.842483 4.261028 1.095898 0.000000 2.139032 2.394190 3.867839 4.301485 4.265777 1.092192 1.770346 0.000000 4.286565 3.157726 2.461427 1.402617 3.015863 5.334263 5.776560 5.115660 0.000000 4.448182 3.298569 3.022003 2.041109 3.642545 5.261324 5.657597 4.872803 0.964670 0.000000 5.090189 3.921472 3.080924 2.070989 3.651208 6.171150 6.680603 5.925099 0.964249 1.562174 0.000000 2.510051 3.429435 4.637410 5.435224 4.778782 1.529454 2.147191 2.161767 6.572968 6.575002 7.332436 0.000000 2.782521 3.914235 4.898692 5.803732 4.835040 2.184673 2.504937 3.081286 7.042319 7.157894 7.805145 1.094000 0.000000 2.806383 3.440045 4.570504 5.375424 4.859760 2.179516 3.068306 2.509996 6.524081 6.564752 7.181854 1.094331 1.789143 0.000000 1.478024 2.463334 2.705472 3.651316 2.236291 2.589072 2.854460 3.491264 4.964164 5.337698 5.715240 3.125218 2.839094 3.499045 0.000000 2.500144 3.575906 3.840733 4.647293 3.196235 3.140244 2.889553 4.134119 5.828537 6.145334 6.645418 3.673486 3.162984 4.350177 1.408937 0.000000 2.508935 3.138838 2.887581 3.919407 2.382997 3.700320 4.158224 4.531597 5.306597 5.863931 5.882829 3.874975 3.464891 3.927237 1.402845 2.420125 0.000000 3.767507 4.785788 4.775235 5.600236 3.974941 4.448768 4.184970 5.476919 6.790707 7.222083 7.538319 4.732309 3.993355 5.354855 2.420130 1.378188 2.785176 0.000000 2.718051 3.775843 4.286657 4.949146 3.748563 2.958516 2.352232 3.872033 5.982491 6.145472 6.873504 3.699638 3.338272 4.556116 2.169812 1.085541 3.409447 2.129520 0.000000 3.787156 4.485149 4.068471 5.034073 3.378741 4.869500 5.153590 5.793199 6.370706 7.006184 6.897203 4.891635 4.234164 5.016906 2.431216 2.798114 1.390372 2.428533 3.883584 0.000000 2.731604 3.014352 2.663362 3.688000 2.475414 3.935483 4.624979 4.587877 5.074097 5.661334 5.529395 4.022700 3.805363 3.779227 2.163316 3.409690 1.086683 3.871229 4.316321 2.137620 0.000000 4.282810 5.167509 4.880587 5.777412 4.060468 5.180386 5.170070 6.195856 7.042800 7.617505 7.663006 5.263901 4.468588 5.648325 2.805844 2.417159 2.413275 1.407539 3.396046 1.401632 3.391812 0.000000 4.647903 5.686526 5.720627 6.473975 4.898923 5.153680 4.691734 6.174478 7.580578 7.968326 8.356027 5.443683 4.668903 6.179363 3.410621 2.149577 3.868903 1.083994 2.467852 3.400693 4.954840 2.147108 0.000000 4.645343 5.202745 4.630116 5.568570 4.013916 5.753774 6.137783 6.628768 6.884769 7.595938 7.290937 5.650063 4.997777 5.613119 3.403828 3.880432 2.138422 3.418834 4.965863 1.082703 2.441588 2.170103 4.304540 0.000000 3.694017 4.527067 5.856765 6.557711 6.036979 2.353806 2.584607 2.611319 7.574627 7.437623 8.360633 1.381552 2.011199 2.012162 4.382460 4.682795 5.224754 5.716438 4.461488 6.168468 5.402201 6.391544 6.260706 6.941573 0.000000 5.613332 6.490241 6.118246 6.975503 5.257070 6.459184 6.375243 7.494349 8.196394 8.812756 8.774429 6.455278 5.572237 6.849214 4.137096 3.593458 3.664856 2.320820 4.449626 2.424049 4.552967 1.334396 2.513515 2.728154 7.509933 0.000000 6.504790 7.266813 6.730995 7.594875 5.915699 7.445656 7.510390 8.452063 8.825039 9.531518 9.285433 7.318091 6.436652 7.539025 5.051992 4.798488 4.224982 3.645256 5.743724 2.836201 4.874972 2.383843 3.937242 2.557492 8.435541 1.424301 0.000000 6.522450 7.111162 6.369870 7.159811 5.553212 7.633320 7.776546 8.575032 8.325744 9.099886 8.698647 7.642375 6.863993 7.783121 5.115204 5.045853 4.156778 4.025676 6.034706 2.826144 4.680389 2.714201 4.445968 2.356716 8.852720 2.082847 1.094883 0.000000 7.480333 8.276825 7.743815 8.578964 6.894965 8.367602 8.347054 9.396603 9.773126 10.479180 10.236440 8.227763 7.300123 8.505307 6.010963 5.595576 5.275485 4.328232 6.457587 3.894367 5.958246 3.242243 4.375201 3.640349 9.280296 2.010231 1.087953 1.783110 0.000000 6.506270 7.299783 6.868238 7.804724 6.154741 7.357793 7.523256 8.360288 9.104498 9.794507 9.553126 7.020622 6.111460 7.139142 5.117640 5.032598 4.168357 4.015258 6.014641 2.838625 4.681856 2.715413 4.429433 2.366647 8.117123 2.082834 1.094709 1.797224 1.783514 0.000000 0.5841881 0.3303975 0.2322149 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= 358 358 358 358 358 MxSgAt= 30 MxSgA2= 30. 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= 360 RedAO= T EigKep= 1.66D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 357 357 357 357 357 MxSgAt= 30 MxSgA2= 30. 1 1.34902430e+00 -4.23355467e+00 -8.24476786e-02 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 6 7 8 1 1 6 1 1 8 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 9 8 6 1 1 1 -0.004376712 0.001424278 -0.002017298 0.001123363 -0.002316838 -0.000759216 0.000587884 0.002058121 0.000251891 0.000247620 -0.000302042 -0.000399783 0.000164858 -0.000164648 0.000310299 0.000230400 -0.003196525 0.004377789 0.000065951 0.001782588 -0.001725116 0.000778008 0.001421174 -0.001981877 -0.000211398 0.000320912 0.000054949 0.000159206 -0.000069726 0.000019777 0.000067481 -0.000132754 0.000052224 -0.012023340 -0.015200887 0.000189322 -0.002179389 -0.000558538 0.001223875 0.000464937 -0.002866936 -0.000003468 0.006313672 -0.002774142 -0.001776909 -0.007919179 -0.000372186 -0.002927404 -0.001530603 0.003304030 0.004083075 0.000149912 0.005984639 0.006056249 -0.001190161 0.000377748 0.000010739 0.009867846 -0.005740992 -0.004405262 -0.000900166 -0.000123552 -0.000248920 -0.047120135 0.003622835 -0.006916265 -0.001776250 -0.000640358 -0.000935805 0.010092575 0.000902381 0.002427876 0.013497786 0.017618098 0.000603374 0.054783724 -0.010839214 0.001317694 -0.006524099 0.013244903 0.013176021 -0.002469163 -0.017165812 0.003130573 -0.013070953 0.005916833 0.003861497 0.002696325 0.004486611 -0.017049903 0.054783724 0.009484543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.845958851067 -769.845959879157 -0.000001028090 -769.845959932813 -0.000000053655 -769.845959937665 -0.000000004853 -769.845959939608 -0.000000001942 -769.845959939680 -0.000000000072 -769.845959939652 0.000000000028 -769.845959939694 -0.000000000041 -769.845959939726 -0.000000000032 -769.845959940 9 7.630980127454e+02 -3.785287572024e+03 1.251051070451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 413890 IEndB= 413890 NGot= 2952790016 MDV= 2952522727 LenX= 2952522727 LenY= 2952392686 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT38927.700S 2024-12-10T01:08:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C N O H H C H H O H H C H H C C C C H C H C H H F O C H H H -0.044897 -0.107472 -0.421597 0.560329 0.453603 -0.475853 0.205640 0.216971 -0.780658 0.422970 0.430294 0.042865 0.172793 0.155740 0.398779 -0.293635 -0.410315 -0.026859 0.176603 0.599216 0.154482 -0.548069 0.203181 0.165674 -0.284221 -0.318300 -0.145977 0.148056 0.191053 0.159603 1.00000 -10.53215 -10.50828 -10.49551 -10.46754 -10.46353 -10.46037 -10.45692 -10.45164 -10.44354 -10.43809 -1.41365 -1.40671 -1.33123 -1.30593 -1.18168 -1.10460 -1.02391 -1.00230 -0.99264 -0.93484 -0.90037 -0.88833 -0.85367 -0.83944 -0.83621 -0.82555 -0.78295 -0.74624 -0.73814 -0.72159 -0.70550 -0.70180 -0.69169 -0.68011 -0.67564 -0.66680 -0.65258 -0.64460 -0.63189 -0.62638 -0.61961 -0.61056 -0.60417 -0.58325 -0.56555 -0.56388 -0.54667 -0.53651 -0.53411 -0.52683 -0.47795 -0.43599 -0.12318 -0.08833 -0.08033 -0.06177 -0.04722 -0.03784 -0.02974 -0.02166 -0.01349 -0.00932 -0.00131 0.00495 0.00680 0.01403 0.02101 0.02624 0.02732 0.03687 0.04226 0.05109 0.05284 0.05486 0.05936 0.06331 0.06823 0.07607 0.08098 0.08527 0.08979 0.09312 0.09646 0.10322 0.10843 0.11336 0.11538 0.11858 0.11937 0.12605 0.12806 0.13231 0.13731 0.14422 0.15304 0.15519 0.15972 0.16119 0.16566 0.16881 0.17766 0.18216 0.19226 0.19376 0.19519 0.19828 0.20250 0.20681 0.21355 0.21703 0.21878 0.22046 0.22512 0.23304 0.23620 0.24239 0.24952 0.25112 0.26000 0.26691 0.27356 0.27608 0.28184 0.28577 0.28885 0.29796 0.30678 0.31140 0.31907 0.32424 0.32540 0.33222 0.34159 0.35135 0.37104 0.37464 0.37686 0.38926 0.40662 0.41490 0.42419 0.43715 0.44054 0.52372 0.57806 0.59481 0.62418 0.63753 0.64231 0.65522 0.66023 0.66481 0.66714 0.67341 0.68946 0.70408 0.70716 0.72501 0.73166 0.74366 0.76166 0.76838 0.77921 0.79100 0.80610 0.83614 0.85883 0.86294 0.86937 0.87655 0.88453 0.89690 0.90400 0.90969 0.91885 0.92296 0.93652 0.94563 0.96291 0.97186 0.97897 0.99128 1.00028 1.00651 1.01628 1.02621 1.03479 1.04908 1.06259 1.07228 1.09438 1.09665 1.11452 1.11800 1.12981 1.13635 1.15353 1.16551 1.17603 1.18456 1.20083 1.21477 1.23543 1.23953 1.26331 1.26993 1.27453 1.28598 1.29429 1.33669 1.34905 1.36570 1.37693 1.38222 1.39631 1.41461 1.42119 1.44264 1.44667 1.44872 1.47070 1.48008 1.50957 1.51351 1.51809 1.56456 1.60141 1.61379 1.62537 1.63964 1.64930 1.67078 1.68165 1.69689 1.71792 1.73023 1.78405 1.78875 1.80304 1.82597 1.83321 1.84174 1.85491 1.88123 1.88226 1.89861 1.90490 1.91889 1.92962 1.94808 1.96036 1.97141 1.98201 1.99538 1.99828 2.00636 2.02391 2.04261 2.05094 2.06627 2.07253 2.08840 2.08997 2.09311 2.12051 2.12946 2.14572 2.17224 2.17576 2.19942 2.20626 2.22109 2.23474 2.24216 2.26400 2.29480 2.30855 2.31959 2.36607 2.37177 2.38499 2.39984 2.41770 2.41893 2.44104 2.44976 2.46901 2.48020 2.50016 2.50687 2.51303 2.52730 2.54841 2.56129 2.57976 2.59066 2.61085 2.62297 2.63320 2.66518 2.67886 2.69535 2.70549 2.71054 2.71516 2.74532 2.75766 2.77158 2.80237 2.80868 2.83829 2.83996 2.84843 2.85512 2.87935 2.90962 2.95311 2.96388 3.02594 3.04620 3.08628 3.13904 3.16970 3.20614 3.23760 3.24263 3.25421 3.27546 3.33052 3.35084 3.39075 3.40311 3.41117 3.41703 3.43676 3.47144 3.50439 3.51954 3.64181 3.79429 4.10754 4.23235 4.27832 4.31323 4.32959 4.38790 4.45578 4.47297 4.50986 4.56660 4.57522 4.60035 4.67148 4.85815 5.55611 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C N O H H C H H O H H C H H C C C C H C H C H H F O C H H H -0.207271 -0.154015 -0.290799 0.564555 0.403400 -0.532006 0.201453 0.215018 -0.760733 0.425531 0.431103 0.047475 0.170049 0.168439 0.465411 -0.391069 -0.576366 0.152595 0.177416 0.568009 0.192080 -0.408292 0.201285 0.179704 -0.298026 -0.317578 -0.154774 0.164020 0.194254 0.169131 1.00000 8.33484617e-01 -3.95548743e+00 5.75932571e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1185 -10.0538 0.0146 10.2746 -44.3176 -47.6443 -80.3748 -30.0337 10.0850 0.8756 13.1280 9.8012 -22.9292 -30.0337 10.0850 0.8756 -31.5298 -237.0892 15.1387 117.5521 -108.7693 -1.9024 6.3048 8.4263 16.6404 -11.4130 -2482.7342 -743.0873 -376.4178 -263.4010 248.5248 -598.9598 59.8442 48.0827 63.5756 -492.0974 -606.5358 -340.8569 -26.8369 72.8571 37.4314 0 -769.8459599 6.118E-9 8.226E-6 9.760332,7.2869807,-17.0473127,-22.3293398,7.4979506,0.6509711 C01 [X(C10H15F1N1O3)] 0.7956164 -3.8758229 0.1317776 0.000016808 -0.000000894 -0.000007340 -0.000005007 0.000009246 0.000002397 -0.000017472 0.000002404 0.000003266 0.000019487 -0.000016382 0.000008037 0.000002186 0.000002046 0.000000955 -0.000001000 0.000000175 -0.000015689 0.000003416 0.000003661 -0.000011878 -0.000000131 -0.000001452 -0.000013498 -0.000011293 0.000004321 0.000003708 0.000004508 0.000006944 0.000000359 0.000000826 -0.000002948 0.000008535 0.000002575 0.000000686 -0.000010729 -0.000002551 -0.000004353 -0.000013349 -0.000005325 -0.000005968 -0.000013921 -0.000014185 -0.000004595 -0.000013411 0.000004962 0.000003015 0.000001097 -0.000001054 -0.000002116 0.000003879 0.000015741 0.000003811 0.000003879 0.000006328 0.000008164 -0.000005790 0.000005417 -0.000004131 0.000007965 -0.000003956 -0.000006221 0.000004431 -0.000013098 0.000012800 0.000007295 0.000005322 0.000008744 0.000001121 -0.000005070 -0.000004430 0.000008656 -0.000004181 -0.000007732 -0.000021279 0.000002213 -0.000004066 0.000005697 -0.000001789 0.000001416 0.000013068 -0.000001560 0.000000641 0.000017143 0.000002126 0.000001572 0.000013859 -0.000004244 -0.000004357 0.000011537 201.11030319999998 AuxInfo=1/0/N:1;6;12;15;16;17;18;20;22;27;25;2;3;9;26;4;5;7;8;10;11;13;14;19;21;23;24;28;29;30/rA:30nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0F0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5878,-.0894,-.0596;2.2402,-1.1744,-.28;1.3423,-2.3475,-.345;1.9099,-3.1534,.0433;.498,-2.1742,.1286;2.4665,1.1253,.0589;2.3205,1.5651,1.0521;3.5159,.8364,-.0316;2.7071,-4.1786,.5731;3.5863,-3.9469,.8955;2.7627,-5.0382,.1397;2.1215,2.1773,-.9963;1.0835,2.5116,-.9097;2.3041,1.7999,-2.0072;.1209,.0295,.0766;-.4312,.6941,1.1896;-.7403,-.4344,-.9289;-1.7955,.8518,1.3048;.2133,1.0754,1.9755;-2.1162,-.2604,-.8302;-.3344,-.8995,-1.8233;-2.6545,.3796,.2947;-2.2323,1.3473,2.1643;-2.7514,-.6103,-1.634;2.9428,3.2688,-.7892;-3.9559,.5942,.497;-4.8978,.172,-.4844;-4.8579,-.9135,-.6216;-5.8727,.4537,-.0921;-4.724,.6825,-1.437; Gaussian 09 GINC-KIMIK2142 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 0 0 0 0 201.11030319999998 AuxInfo=1/0/N:1;6;12;15;16;17;18;20;22;27;25;2;3;9;26;4;5;7;8;10;11;13;14;19;21;23;24;28;29;30/rA:30nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0F0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5878,-.0894,-.0596;2.2402,-1.1744,-.28;1.3423,-2.3475,-.345;1.9099,-3.1534,.0433;.498,-2.1742,.1286;2.4665,1.1253,.0589;2.3205,1.5651,1.0521;3.5159,.8364,-.0316;2.7071,-4.1786,.5731;3.5863,-3.9469,.8955;2.7627,-5.0382,.1397;2.1215,2.1773,-.9963;1.0835,2.5116,-.9097;2.3041,1.7999,-2.0072;.1209,.0295,.0766;-.4312,.6941,1.1896;-.7403,-.4344,-.9289;-1.7955,.8518,1.3048;.2133,1.0754,1.9755;-2.1162,-.2604,-.8302;-.3344,-.8995,-1.8233;-2.6545,.3796,.2947;-2.2323,1.3473,2.1643;-2.7514,-.6103,-1.634;2.9428,3.2688,-.7892;-3.9559,.5942,.497;-4.8978,.172,-.4844;-4.8579,-.9135,-.6216;-5.8727,.4537,-.0921;-4.724,.6825,-1.437; 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 27 28 29 30 12 14 16 1 1 12 1 1 16 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 19 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -6.7500000 -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-15440.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 16 16 17 17 18 18 20 20 22 26 27 27 27 2 6 15 3 4 5 9 7 8 12 10 11 13 14 25 16 17 18 19 20 21 22 23 22 24 26 27 28 29 30 1.285 1.504 1.478 1.4788 1.0594 0.9834 1.4026 1.0959 1.0922 1.5295 0.9647 0.9642 1.094 1.0943 1.3816 1.4089 1.4028 1.3782 1.0855 1.3904 1.0867 1.4075 1.084 1.4016 1.0827 1.3344 1.4243 1.0949 1.088 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 6 6 6 13 13 14 1 1 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 22 26 26 26 28 28 29 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 27 27 27 27 27 27 6 15 15 3 4 5 5 7 8 12 8 12 12 10 11 11 13 14 25 14 25 25 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 26 26 27 28 29 30 29 30 30 113.5049 125.9885 120.5066 111.6555 105.185 111.1188 114.6802 108.523 109.9456 111.6761 108.0128 108.6176 109.972 117.9462 120.9687 108.1664 111.6888 111.2547 107.8086 109.6872 108.1054 108.1626 119.9781 121.1037 118.7923 120.5251 120.3276 119.1408 121.0096 120.144 118.7923 120.3799 121.1646 118.453 119.6171 119.1707 121.2058 119.6516 115.6225 124.7251 119.5291 110.8651 105.5104 110.875 109.5464 110.3306 109.5962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 3 3 4 4 9 9 12 12 -1 -2 177.4088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5996 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 15 2 2 2 15 15 15 2 2 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 17 17 1 1 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 18 20 22 22 22 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 26 26 26 2 2 6 6 6 6 6 6 15 15 15 15 3 3 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 26 26 27 27 27 3 3 7 8 12 7 8 12 16 17 16 17 4 5 10 11 10 11 13 14 25 13 14 25 13 14 25 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 26 20 26 18 26 18 26 27 27 28 29 30 178.1293 -1.8236 -120.0243 -2.0862 120.2742 59.9314 177.8696 -59.77 128.7836 -55.345 -51.1663 124.7051 -147.2902 -22.6345 3.1095 -133.3782 -118.6027 104.9096 59.5346 -63.4023 178.1571 -60.1111 176.952 58.5114 -178.1201 58.943 -59.4977 177.753 -3.1831 1.7866 -179.1495 -176.6879 0.606 -0.7685 176.5254 -1.5743 179.0086 179.3508 -0.0663 -0.4533 178.6387 -177.783 1.3089 0.3248 -179.3531 179.7575 0.0796 0.6866 -179.6667 -178.3863 1.2603 178.8678 -0.7916 61.3689 179.8822 -61.5399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00158 0.00287 0.00447 0.00517 0.00659 0.00912 0.01264 0.01499 0.01578 0.01879 0.02111 0.02205 0.02317 0.02405 0.02500 0.02533 0.02618 0.02950 0.03006 0.03243 0.03399 0.03747 0.04360 0.04686 0.05054 0.06764 0.07617 0.07802 0.08640 0.08761 0.08876 0.10217 0.11131 0.11371 0.11880 0.12177 0.12208 0.12952 0.13541 0.13565 0.14995 0.16348 0.16880 0.17085 0.18171 0.18945 0.19145 0.19292 0.20029 0.20282 0.22342 0.24380 0.25350 0.28956 0.30008 0.32174 0.33044 0.33862 0.34031 0.34139 0.34155 0.34333 0.35260 0.35389 0.35541 0.36087 0.36663 0.37014 0.37372 0.38118 0.38314 0.40237 0.40642 0.43248 0.44270 0.46054 0.47352 0.50358 0.52639 0.54724 0.55467 0.59085 0.75999 Angle between quadratic step and forces= 81.01 degrees. 1 2 0.00057821 0.00000074 0.00000073 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.42836 2.84207 2.79306 2.79454 2.00204 1.85838 2.65056 2.07095 2.06394 2.89025 1.82296 1.82217 2.06736 2.06799 2.61076 2.66251 2.65099 2.60440 2.05138 2.62742 2.05353 2.65986 2.04845 2.64870 2.04601 2.52164 2.69154 2.06903 2.05593 2.06870 1.98103 2.19891 2.10324 1.94876 1.83583 1.93939 2.00155 1.89408 1.91891 1.94912 1.88518 1.89573 1.91937 2.05855 2.11130 1.88786 1.94934 1.94176 1.88162 1.91440 1.88680 1.88779 2.09401 2.11366 2.07332 2.10356 2.10011 2.07940 2.11202 2.09691 2.07332 2.10103 2.11472 2.06739 2.08771 2.07992 2.11544 2.08831 2.01799 2.17686 2.08618 1.93496 1.84150 1.93513 1.91195 1.92563 1.91281 3.09637 3.13460 3.10894 -0.03183 -2.09482 -0.03641 2.09918 1.04600 3.10441 -1.04318 2.24770 -0.96595 -0.89302 2.17652 -2.57070 -0.39505 0.05427 -2.32789 -2.07001 1.83102 1.03907 -1.10658 3.10943 -1.04914 3.08840 1.02122 -3.10878 1.02875 -1.03843 3.10238 -0.05556 0.03118 -3.12675 -3.08379 0.01058 -0.01341 3.08095 -0.02748 3.12429 3.13026 -0.00116 -0.00791 3.11783 -3.10290 0.02284 0.00567 -3.13030 3.13736 0.00139 0.01198 -3.13578 -3.11343 0.02200 3.12183 -0.01382 1.07109 3.13954 -1.07407 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 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-0.00004 0.00002 -0.00004 -0.00003 0.00004 -0.00003 0.00004 -0.00008 -0.00014 0.00016 0.00016 0.00016 2.42834 2.84207 2.79309 2.79454 2.00226 1.85837 2.65010 2.07095 2.06394 2.89024 1.82298 1.82217 2.06736 2.06798 2.61074 2.66251 2.65097 2.60439 2.05137 2.62742 2.05353 2.65988 2.04846 2.64871 2.04602 2.52163 2.69153 2.06903 2.05593 2.06870 1.98106 2.19890 2.10323 1.94879 1.83567 1.93935 2.00163 1.89406 1.91890 1.94917 1.88516 1.89570 1.91940 2.05809 2.11150 1.88788 1.94933 1.94178 1.88161 1.91439 1.88681 1.88779 2.09395 2.11372 2.07333 2.10356 2.10012 2.07939 2.11200 2.09691 2.07333 2.10103 2.11473 2.06738 2.08774 2.07991 2.11542 2.08829 2.01802 2.17686 2.08619 1.93496 1.84150 1.93514 1.91195 1.92563 1.91281 3.09587 3.13436 3.10887 -0.03178 -2.09462 -0.03625 2.09940 1.04609 3.10446 -1.04307 2.24768 -0.96591 -0.89291 2.17668 -2.57068 -0.39505 0.05155 -2.33027 -2.07246 1.82890 1.03881 -1.10683 3.10917 -1.04938 3.08816 1.02098 -3.10900 1.02854 -1.03864 3.10241 -0.05549 0.03116 -3.12674 -3.08382 0.01056 -0.01340 3.08098 -0.02747 3.12430 3.13024 -0.00118 -0.00790 3.11784 -3.10291 0.02284 0.00569 -3.13034 3.13738 0.00134 0.01195 -3.13574 -3.11346 0.02204 3.12176 -0.01396 1.07125 3.13970 -1.07392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003703 0.000578 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.386973e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0183716557 0.000000 1.285031 0.000000 2.289257 1.478807 0.000000 3.082533 2.032245 1.059433 0.000000 2.359939 2.049860 0.983410 1.720336 0.000000 1.503960 2.335546 3.672597 4.314790 3.842770 0.000000 2.123699 3.047171 4.268147 4.842483 4.261028 1.095898 0.000000 2.139032 2.394190 3.867839 4.301485 4.265777 1.092192 1.770346 0.000000 4.286565 3.157726 2.461427 1.402617 3.015863 5.334263 5.776560 5.115660 0.000000 4.448182 3.298569 3.022003 2.041109 3.642545 5.261324 5.657597 4.872803 0.964670 0.000000 5.090189 3.921472 3.080924 2.070989 3.651208 6.171150 6.680603 5.925099 0.964249 1.562174 0.000000 2.510051 3.429435 4.637410 5.435224 4.778782 1.529454 2.147191 2.161767 6.572968 6.575002 7.332436 0.000000 2.782521 3.914235 4.898692 5.803732 4.835040 2.184673 2.504937 3.081286 7.042319 7.157894 7.805145 1.094000 0.000000 2.806383 3.440045 4.570504 5.375424 4.859760 2.179516 3.068306 2.509996 6.524081 6.564752 7.181854 1.094331 1.789143 0.000000 1.478024 2.463334 2.705472 3.651316 2.236291 2.589072 2.854460 3.491264 4.964164 5.337698 5.715240 3.125218 2.839094 3.499045 0.000000 2.500144 3.575906 3.840733 4.647293 3.196235 3.140244 2.889553 4.134119 5.828537 6.145334 6.645418 3.673486 3.162984 4.350177 1.408937 0.000000 2.508935 3.138838 2.887581 3.919407 2.382997 3.700320 4.158224 4.531597 5.306597 5.863931 5.882829 3.874975 3.464891 3.927237 1.402845 2.420125 0.000000 3.767507 4.785788 4.775235 5.600236 3.974941 4.448768 4.184970 5.476919 6.790707 7.222083 7.538319 4.732309 3.993355 5.354855 2.420130 1.378188 2.785176 0.000000 2.718051 3.775843 4.286657 4.949146 3.748563 2.958516 2.352232 3.872033 5.982491 6.145472 6.873504 3.699638 3.338272 4.556116 2.169812 1.085541 3.409447 2.129520 0.000000 3.787156 4.485149 4.068471 5.034073 3.378741 4.869500 5.153590 5.793199 6.370706 7.006184 6.897203 4.891635 4.234164 5.016906 2.431216 2.798114 1.390372 2.428533 3.883584 0.000000 2.731604 3.014352 2.663362 3.688000 2.475414 3.935483 4.624979 4.587877 5.074097 5.661334 5.529395 4.022700 3.805363 3.779227 2.163316 3.409690 1.086683 3.871229 4.316321 2.137620 0.000000 4.282810 5.167509 4.880587 5.777412 4.060468 5.180386 5.170070 6.195856 7.042800 7.617505 7.663006 5.263901 4.468588 5.648325 2.805844 2.417159 2.413275 1.407539 3.396046 1.401632 3.391812 0.000000 4.647903 5.686526 5.720627 6.473975 4.898923 5.153680 4.691734 6.174478 7.580578 7.968326 8.356027 5.443683 4.668903 6.179363 3.410621 2.149577 3.868903 1.083994 2.467852 3.400693 4.954840 2.147108 0.000000 4.645343 5.202745 4.630116 5.568570 4.013916 5.753774 6.137783 6.628768 6.884769 7.595938 7.290937 5.650063 4.997777 5.613119 3.403828 3.880432 2.138422 3.418834 4.965863 1.082703 2.441588 2.170103 4.304540 0.000000 3.694017 4.527067 5.856765 6.557711 6.036979 2.353806 2.584607 2.611319 7.574627 7.437623 8.360633 1.381552 2.011199 2.012162 4.382460 4.682795 5.224754 5.716438 4.461488 6.168468 5.402201 6.391544 6.260706 6.941573 0.000000 5.613332 6.490241 6.118246 6.975503 5.257070 6.459184 6.375243 7.494349 8.196394 8.812756 8.774429 6.455278 5.572237 6.849214 4.137096 3.593458 3.664856 2.320820 4.449626 2.424049 4.552967 1.334396 2.513515 2.728154 7.509933 0.000000 6.504790 7.266813 6.730995 7.594875 5.915699 7.445656 7.510390 8.452063 8.825039 9.531518 9.285433 7.318091 6.436652 7.539025 5.051992 4.798488 4.224982 3.645256 5.743724 2.836201 4.874972 2.383843 3.937242 2.557492 8.435541 1.424301 0.000000 6.522450 7.111162 6.369870 7.159811 5.553212 7.633320 7.776546 8.575032 8.325744 9.099886 8.698647 7.642375 6.863993 7.783121 5.115204 5.045853 4.156778 4.025676 6.034706 2.826144 4.680389 2.714201 4.445968 2.356716 8.852720 2.082847 1.094883 0.000000 7.480333 8.276825 7.743815 8.578964 6.894965 8.367602 8.347054 9.396603 9.773126 10.479180 10.236440 8.227763 7.300123 8.505307 6.010963 5.595576 5.275485 4.328232 6.457587 3.894367 5.958246 3.242243 4.375201 3.640349 9.280296 2.010231 1.087953 1.783110 0.000000 6.506270 7.299783 6.868238 7.804724 6.154741 7.357793 7.523256 8.360288 9.104498 9.794507 9.553126 7.020622 6.111460 7.139142 5.117640 5.032598 4.168357 4.015258 6.014641 2.838625 4.681856 2.715413 4.429433 2.366647 8.117123 2.082834 1.094709 1.797224 1.783514 0.000000 0.5841881 0.3303975 0.2322149 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= 360 RedAO= T EigKep= 1.66D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 357 357 357 357 357 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -769.845959939688 -769.845959940 1 7.630980124451e+02 -3.785287571949e+03 1.251051070677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 413890 IEndB= 413890 NGot= 2952790016 MDV= 2952522727 LenX= 2952522727 LenY= 2952392686 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789352 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.86D-14 1.08D-09 XBig12= 8.71D+01 5.53D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.86D-14 1.08D-09 XBig12= 9.74D+00 3.35D-01. 90 vectors produced by pass 2 Test12= 1.86D-14 1.08D-09 XBig12= 2.27D-01 5.31D-02. 90 vectors produced by pass 3 Test12= 1.86D-14 1.08D-09 XBig12= 2.17D-03 5.21D-03. 90 vectors produced by pass 4 Test12= 1.86D-14 1.08D-09 XBig12= 1.59D-05 3.33D-04. 90 vectors produced by pass 5 Test12= 1.86D-14 1.08D-09 XBig12= 9.74D-08 2.94D-05. 87 vectors produced by pass 6 Test12= 1.86D-14 1.08D-09 XBig12= 5.51D-10 2.15D-06. 35 vectors produced by pass 7 Test12= 1.86D-14 1.08D-09 XBig12= 5.10D-12 3.24D-07. 25 vectors produced by pass 8 Test12= 1.86D-14 1.08D-09 XBig12= 4.76D-13 6.64D-08. 24 vectors produced by pass 9 Test12= 1.86D-14 1.08D-09 XBig12= 4.73D-14 2.30D-08. 16 vectors produced by pass 10 Test12= 1.86D-14 1.08D-09 XBig12= 1.62D-15 3.97D-09. 16 vectors produced by pass 11 Test12= 1.86D-14 1.08D-09 XBig12= 3.96D-15 6.03D-09. 16 vectors produced by pass 12 Test12= 1.86D-14 1.08D-09 XBig12= 1.68D-14 1.04D-08. 15 vectors produced by pass 13 Test12= 1.86D-14 1.08D-09 XBig12= 7.69D-15 7.25D-09. 15 vectors produced by pass 14 Test12= 1.86D-14 1.08D-09 XBig12= 1.03D-14 9.00D-09. 6 vectors produced by pass 15 Test12= 1.86D-14 1.08D-09 XBig12= 3.32D-15 5.47D-09. 6 vectors produced by pass 16 Test12= 1.86D-14 1.08D-09 XBig12= 6.24D-15 6.04D-09. 6 vectors produced by pass 17 Test12= 1.86D-14 1.08D-09 XBig12= 6.58D-15 6.25D-09. 6 vectors produced by pass 18 Test12= 1.86D-14 1.08D-09 XBig12= 1.29D-14 9.83D-09. 5 vectors produced by pass 19 Test12= 1.86D-14 1.08D-09 XBig12= 5.89D-15 5.45D-09. 3 vectors produced by pass 20 Test12= 1.86D-14 1.08D-09 XBig12= 3.81D-15 4.69D-09. 1 vectors produced by pass 21 Test12= 1.86D-14 1.08D-09 XBig12= 6.17D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 822 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.460 -10.384 127.925 0.792 11.121 109.646 182.103 -9.958 137.648 -0.332 20.078 133.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT29756.200S 2024-12-10T02:19:28.000 -10.53215 -10.50828 -10.49551 -10.46754 -10.46353 -10.46037 -10.45692 -10.45164 -10.44354 -10.43809 -1.41365 -1.40671 -1.33123 -1.30593 -1.18168 -1.10460 -1.02391 -1.00230 -0.99264 -0.93484 -0.90037 -0.88833 -0.85367 -0.83944 -0.83621 -0.82555 -0.78295 -0.74624 -0.73814 -0.72159 -0.70550 -0.70180 -0.69169 -0.68011 -0.67564 -0.66680 -0.65258 -0.64460 -0.63189 -0.62638 -0.61961 -0.61056 -0.60417 -0.58325 -0.56555 -0.56388 -0.54667 -0.53651 -0.53411 -0.52683 -0.47795 -0.43599 -0.12318 -0.08833 -0.08033 -0.06177 -0.04722 -0.03784 -0.02974 -0.02166 -0.01349 -0.00932 -0.00131 0.00495 0.00680 0.01403 0.02101 0.02624 0.02732 0.03687 0.04226 0.05109 0.05284 0.05486 0.05936 0.06331 0.06823 0.07607 0.08098 0.08527 0.08979 0.09312 0.09646 0.10322 0.10843 0.11336 0.11538 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3.51954 3.64181 3.79429 4.10754 4.23235 4.27832 4.31323 4.32959 4.38790 4.45578 4.47297 4.50986 4.56660 4.57522 4.60035 4.67148 4.85815 5.55611 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C N O H H C H H O H H C H H C C C C H C H C H H F O C H H H -0.207271 -0.154015 -0.290799 0.564555 0.403400 -0.532006 0.201453 0.215018 -0.760733 0.425531 0.431103 0.047475 0.170049 0.168439 0.465411 -0.391069 -0.576366 0.152595 0.177416 0.568009 0.192080 -0.408292 0.201285 0.179704 -0.298026 -0.317578 -0.154774 0.164020 0.194254 0.169131 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 17 18 20 22 25 26 27 C N O C O C C C C C C C F O C -0.207271 -0.154015 0.677156 -0.115535 0.095901 0.385963 0.465411 -0.213653 -0.384287 0.353880 0.747713 -0.408292 -0.298026 -0.317578 0.372632 1.00000 8.33484632e-01 -3.95548749e+00 5.75919061e-03 1.86459503e+02 -1.03840482e+01 1.27924965e+02 7.91706360e-01 1.11206271e+01 1.09646036e+02 -10.3802 -5.0266 -0.0007 -0.0005 0.0004 6.9294 30.9018 36.8846 46.5223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6792 36.6549 46.4412 47.5963 79.3556 90.4183 107.6332 112.7059 142.6148 170.4598 200.6198 256.2813 269.9481 293.5782 314.6522 344.5722 352.6563 374.1317 425.0291 435.5206 448.9751 507.2187 526.1577 546.0955 567.1001 626.0394 654.8335 684.0318 701.7661 760.1053 797.8049 823.9773 846.2531 855.9443 876.1353 996.6571 1012.4370 1026.5429 1055.3711 1067.3272 1078.8130 1099.0321 1117.4545 1145.8402 1166.4027 1185.7095 1215.4612 1224.7399 1235.7031 1304.9617 1310.3967 1327.8132 1345.1181 1353.2453 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