Gaussian 09 GINC-KIMIK2169 EGARCIAP opt freq EM64L-G09RevD.01 10-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 16 16 (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) 135.0441096 1 1 AuxInfo=1/0/N:1;6;9;13;14;15;16;2;3;4;5;7;8;10;11;12/rA:16nC0N0O0H0H0C0H0H0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:.9881,-.0848,.3751;1.7937,.8926,.2477;3.2231,.3152,-.2978;3.3686,.7891,-1.1373;3.8703,.6622,.3438;-.3412,.422,.894;-.5148,-.0801,1.8527;-.3057,1.4991,1.0744;1.1819,-1.5349,.0797;.5922,-2.1314,.7779;.8043,-1.7358,-.9298;2.2276,-1.8334,.1234;-1.4901,.1009,-.0706;-2.6455,.5655,.5133;-1.328,.7323,-1.2528;-1.6283,-1.2265,-.2744; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26347.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 12 14 16 1 1 12 1 1 12 1 1 1 12 19 19 19 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 0 2 0 1 1 0 1 1 0 1 1 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 (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 1 1 1 2 3 3 6 6 6 9 9 9 13 13 13 2 6 9 3 4 5 7 8 13 10 11 12 14 15 16 1.2729 1.5144 1.4925 1.6353 0.975 0.9751 1.0961 1.0927 1.5341 1.0913 1.0964 1.0884 1.3754 1.35 1.35 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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 6 6 6 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 6 9 9 3 4 5 5 7 8 13 8 13 13 10 11 12 11 12 12 14 15 16 15 16 16 109.4427 130.095 120.4562 108.389 104.2381 103.5933 107.1358 106.5849 110.9731 111.8317 108.1939 109.6057 109.542 109.5312 108.3965 112.5315 107.63 110.0928 108.5179 106.9433 111.2724 112.1746 108.3365 108.073 109.8744 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 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 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 13 13 13 13 13 13 13 13 13 3 3 7 8 13 7 8 13 10 11 12 10 11 12 4 5 5 14 15 16 14 15 16 14 15 16 179.3998 -1.5148 -119.4589 -1.8737 120.7742 61.3528 178.938 -58.4141 147.835 -94.9941 25.0286 -33.1656 84.0054 -155.972 121.1806 -126.8512 109.3888 178.2102 -63.6563 59.8916 60.2337 178.3672 -58.0849 -58.3302 59.8033 -176.6489 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 76 100 0.10000e-02 0.10000e-05 F 16 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= 206 RedAO= T EigKep= 4.33D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Berny optimization. local minimum Step number 12 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00294 0.00384 0.00585 0.01488 0.04260 0.04612 0.05343 0.05591 0.07161 0.07692 0.08440 0.08697 0.09585 0.10118 0.12425 0.12821 0.15926 0.16034 0.16340 0.17387 0.20924 0.24042 0.24910 0.25066 0.26818 0.30377 0.32052 0.34008 0.34087 0.34287 0.34486 0.34611 0.35853 0.36504 0.41633 0.43190 0.52324 0.52370 0.53973 0.56900 0.75954 -1.13495613e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.41084 2.86864 2.81625 3.03118 1.84512 1.84424 2.06714 2.06369 2.89007 2.06196 2.07087 2.05598 2.51053 2.53994 2.53825 1.89678 2.27071 2.11561 1.89450 1.83174 1.81166 1.87543 1.89710 1.93388 1.94608 1.90124 1.90007 1.88478 1.91035 1.88896 1.96310 1.86615 1.92595 1.90641 1.91909 1.92774 1.94661 1.89938 1.89265 1.87711 -3.13556 -0.00722 -2.14692 -0.05829 2.04163 1.00652 3.09515 -1.08812 2.50666 -1.74862 0.35915 -0.64961 1.37830 -2.79711 1.98308 -2.33380 1.92067 -3.00562 -0.90913 1.17734 1.18468 -3.00201 -0.91555 -0.87708 1.21941 -2.97731 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00019 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00006 -0.00005 -0.00004 0.00000 0.00000 0.00002 -0.00007 0.00002 0.00000 0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00002 -0.00004 -0.00007 -0.00004 -0.00012 -0.00008 -0.00008 -0.00016 -0.00012 -0.00012 0.00037 0.00042 0.00037 0.00041 0.00046 0.00041 0.00016 0.00012 -0.00007 -0.00012 -0.00009 -0.00016 -0.00008 -0.00005 -0.00012 -0.00012 -0.00009 -0.00017 -0.00002 0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00008 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00008 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00003 0.00003 0.00001 -0.00005 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00063 -0.00063 -0.00059 -0.00066 -0.00065 -0.00061 -0.00028 -0.00028 -0.00007 -0.00014 -0.00013 -0.00014 -0.00012 -0.00011 -0.00013 -0.00013 -0.00012 -0.00013 -0.00006 0.00006 0.00003 0.00018 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 0.00000 -0.00001 0.00000 -0.00003 0.00008 0.00002 0.00000 0.00001 -0.00001 -0.00008 -0.00001 -0.00013 0.00001 0.00001 0.00003 -0.00010 0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00011 0.00000 -0.00001 -0.00003 -0.00002 -0.00006 -0.00004 -0.00003 -0.00018 -0.00011 -0.00011 -0.00019 -0.00012 -0.00012 -0.00026 -0.00021 -0.00022 -0.00024 -0.00019 -0.00020 -0.00011 -0.00016 -0.00014 -0.00025 -0.00021 -0.00030 -0.00020 -0.00016 -0.00025 -0.00025 -0.00021 -0.00030 2.41079 2.86870 2.81628 3.03136 1.84511 1.84424 2.06714 2.06368 2.88998 2.06196 2.07086 2.05598 2.51050 2.54002 2.53827 1.89678 2.27073 2.11560 1.89442 1.83174 1.81153 1.87543 1.89711 1.93391 1.94598 1.90128 1.90005 1.88482 1.91034 1.88899 1.96308 1.86619 1.92594 1.90641 1.91920 1.92774 1.94660 1.89935 1.89263 1.87704 -3.13560 -0.00724 -2.14710 -0.05840 2.04152 1.00633 3.09503 -1.08824 2.50640 -1.74883 0.35893 -0.64985 1.37811 -2.79732 1.98297 -2.33396 1.92052 -3.00587 -0.90934 1.17704 1.18448 -3.00217 -0.91580 -0.87733 1.21920 -2.97761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.000765 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.424862e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 6 6 6 9 9 9 13 13 13 2 6 9 3 4 5 7 8 13 10 11 12 14 15 16 1.2758 1.518 1.4903 1.604 0.9764 0.9759 1.0939 1.0921 1.5294 1.0911 1.0959 1.088 1.3285 1.3441 1.3432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 6 6 6 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 6 9 9 3 4 5 5 7 8 13 8 13 13 10 11 12 11 12 12 14 15 16 15 16 16 108.6777 130.1023 121.2157 108.5471 104.9511 103.8004 107.454 108.6955 110.8031 111.502 108.9332 108.866 107.9901 109.4552 108.2297 112.4775 106.9226 110.349 109.2295 109.9559 110.4512 111.5325 108.8266 108.4406 107.5504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 1 1 7 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 13 13 13 13 13 13 13 13 3 3 7 8 13 7 8 13 10 11 12 10 11 12 4 5 5 14 15 16 14 15 16 14 15 -179.6545 -0.4135 -123.0093 -3.34 116.9766 57.6695 177.3388 -62.3446 143.621 -100.1883 20.578 -37.2198 78.9709 -160.2628 113.6224 -133.7171 110.046 -172.2095 -52.0891 67.4564 67.877 -172.0026 -52.4572 -50.2531 69.8673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0081334465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.0441096 AuxInfo=1/0/N:1;6;9;13;14;15;16;2;3;4;5;7;8;10;11;12/rA:16nC0N0O0H0H0C0H0H0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:.9882,-.0848,.3751;1.7937,.8926,.2476;3.2231,.3152,-.2978;3.3686,.7891,-1.1373;3.8703,.6622,.3438;-.3412,.422,.894;-.5148,-.0801,1.8527;-.3057,1.4991,1.0744;1.1819,-1.5349,.0797;.5922,-2.1314,.7779;.8043,-1.7358,-.9298;2.2276,-1.8334,.1234;-1.4901,.1009,-.0706;-2.6455,.5655,.5133;-1.328,.7323,-1.2528;-1.6283,-1.2265,-.2744; 0.000000 1.272929 0.000000 2.368108 1.635304 0.000000 2.952537 2.099792 0.974993 0.000000 2.977536 2.091570 0.975131 1.568994 0.000000 1.514370 2.279688 3.759840 4.245414 4.254076 0.000000 2.107668 2.975112 4.330468 4.977579 4.696434 1.096075 0.000000 2.161449 2.336418 3.967031 4.346976 4.321236 1.092694 1.772926 0.000000 1.492538 2.509044 2.780717 3.415275 3.482086 2.610046 2.852854 3.522448 0.000000 2.123145 3.296854 3.750319 4.461598 4.328808 2.721157 2.566846 3.751651 1.091316 0.000000 2.112470 3.045302 3.233755 3.604726 4.095515 3.048725 3.496293 3.964085 1.096365 1.765712 0.000000 2.158056 2.763090 2.405212 3.125529 2.995853 3.504196 3.685822 4.292740 1.088384 1.786519 1.773291 0.000000 2.524810 3.392786 4.723546 5.021732 5.405579 1.534095 2.164083 2.160755 3.136491 3.168448 3.062001 4.195244 0.000000 3.693941 4.459086 5.929679 6.240435 6.518675 2.339895 2.598237 2.580864 4.387294 4.222118 4.390877 5.445520 1.375434 0.000000 2.946528 3.467228 4.668911 4.698296 5.438394 2.383001 3.311434 2.654996 3.635251 4.001470 3.277595 4.595520 1.350000 2.209668 0.000000 2.927667 4.058689 5.090589 5.456747 5.846722 2.395680 2.660653 3.316242 2.849147 2.618620 2.570335 3.923617 1.350000 2.205993 2.210012 0.000000 3.1612758 0.8817061 0.8173566 -10.71940 -10.59797 -10.52366 -10.49888 -1.56396 -1.48698 -1.46773 -1.46253 -1.25808 -1.08098 -1.03101 -0.94155 -0.93976 -0.88086 -0.83959 -0.83085 -0.80760 -0.80398 -0.78180 -0.73006 -0.72061 -0.71038 -0.69913 -0.68855 -0.66192 -0.65990 -0.65615 -0.64470 -0.64018 -0.62893 -0.61305 -0.19262 -0.15977 -0.11089 -0.05687 -0.04011 -0.03531 -0.02010 -0.00922 -0.00741 -0.00246 0.00441 0.01638 0.02104 0.03440 0.03660 0.04171 0.05155 0.06098 0.06971 0.08098 0.08823 0.09515 0.09847 0.11430 0.11736 0.12495 0.12950 0.13827 0.14078 0.15096 0.15811 0.16851 0.17670 0.19374 0.21872 0.23735 0.24322 0.25771 0.27660 0.27941 0.28641 0.29784 0.32070 0.32317 0.32831 0.33120 0.34597 0.35638 0.36117 0.38964 0.40300 0.41842 0.52549 0.55649 0.59085 0.61111 0.62345 0.65704 0.66493 0.68924 0.70571 0.72411 0.76114 0.79288 0.81338 0.82368 0.86043 0.88712 0.89739 0.91428 0.92018 0.97469 0.99220 1.01015 1.01364 1.02377 1.06350 1.08559 1.10866 1.18326 1.21844 1.22914 1.27895 1.28955 1.31522 1.38047 1.41703 1.44809 1.46185 1.49148 1.54899 1.56092 1.57201 1.59554 1.59961 1.61451 1.61845 1.62348 1.63059 1.63485 1.66004 1.67603 1.72604 1.74162 1.75925 1.77811 1.78525 1.79791 1.80431 1.82502 1.85522 1.87564 1.92606 1.94748 1.95050 1.95769 1.96764 1.98066 2.02495 2.03652 2.04916 2.07166 2.08784 2.09862 2.11670 2.16105 2.18605 2.21678 2.23320 2.25826 2.26913 2.31673 2.33228 2.40203 2.42483 2.47105 2.52077 2.54422 2.56700 2.58166 2.60501 2.64753 2.70375 2.71300 2.75429 2.77037 2.79212 2.83091 2.83591 2.92641 2.96549 3.11850 3.13152 3.15615 3.18783 3.22238 3.30693 3.34488 3.36328 3.38160 3.43073 3.97179 4.16445 4.30784 4.40350 4.51957 4.61698 5.60601 5.72729 6.23013 11.3429 0.2771 0.9042 11.3822 -12.6452 -44.8218 -43.6786 5.3034 -4.4629 -0.8153 21.0700 -11.1066 -9.9634 5.3034 -4.4629 -0.8153 143.1039 -3.7115 -6.8966 4.7629 29.1254 -14.6352 5.8504 1.3928 -1.8364 -5.3351 -468.9710 -253.6074 -141.2710 132.1474 -23.2683 -4.2200 -3.2405 -18.9717 -5.7564 -192.7445 -161.2087 -64.6573 -17.7862 -7.1064 11.4897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.0441096 AuxInfo=1/0/N:1;6;9;13;14;15;16;2;3;4;5;7;8;10;11;12/rA:16nC0N0O0H0H0C0H0H0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:.9878,-.1182,.4022;1.7772,.8776,.2896;3.18,.3541,-.2858;3.2546,.7565,-1.1723;3.842,.7846,.2877;-.3439,.3753,.9385;-.5735,-.1673,1.8601;-.3015,1.4443,1.1579;1.2059,-1.5572,.0817;.6887,-2.1757,.817;.7454,-1.7654,-.8907;2.2611,-1.8192,.042;-1.4734,.1438,-.0663;-2.5856,.7336,.358;-1.1448,.6503,-1.2671;-1.7238,-1.1652,-.2335; 0.000000 1.275763 0.000000 2.345703 1.604033 0.000000 2.895277 2.081920 0.976395 0.000000 2.995826 2.066929 0.975931 1.573979 0.000000 1.518017 2.274278 3.730535 4.189225 4.255907 0.000000 2.136701 3.014032 4.354951 4.970240 4.782844 1.093885 0.000000 2.162058 2.322928 3.923431 4.306793 4.284997 1.092056 1.778868 0.000000 1.490297 2.509577 2.772256 3.335123 3.532076 2.621122 2.874105 3.526892 0.000000 2.120094 3.284162 3.717864 4.374778 4.357349 2.754753 2.591295 3.768400 1.091141 0.000000 2.108004 3.073017 3.284141 3.568682 4.180904 3.019165 3.443890 3.949055 1.095859 1.757158 0.000000 2.155103 2.751048 2.382272 3.015941 3.056020 3.522102 3.750847 4.296743 1.087976 1.788828 1.780436 0.000000 2.518968 3.351331 4.663292 4.894124 5.365580 1.529360 2.148822 2.136162 3.177023 3.291619 3.041048 4.220315 0.000000 3.673746 4.365744 5.813848 6.037431 6.428246 2.343239 2.667667 2.522349 4.438373 4.404055 4.347444 5.486965 1.328513 0.000000 2.815149 3.318646 4.444653 4.401745 5.225370 2.362619 3.282456 2.687482 3.495420 3.961245 3.090389 4.405936 1.344078 2.173465 0.000000 2.975357 4.087018 5.134017 5.418354 5.920430 2.377183 2.588834 3.281518 2.972502 2.818645 2.624727 4.047542 1.343185 2.167488 2.167828 0.000000 3.1781999 0.9046633 0.8360247 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= 206 206 206 206 206 MxSgAt= 16 MxSgA2= 16. 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= 206 RedAO= T EigKep= 4.26D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 206 206 206 206 206 MxSgAt= 16 MxSgA2= 16. 1 4.46263850e+00 1.09016926e-01 3.55737632e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 7 8 1 1 6 1 1 6 1 1 1 6 9 9 9 0.003036429 -0.003270992 -0.004341808 0.002994603 0.000005981 -0.000617449 -0.004092180 0.000781903 0.002221785 -0.000488299 0.000334652 -0.000951823 0.000364891 0.000073436 0.000401768 0.002437771 -0.002015442 -0.000630558 -0.002827223 -0.000083753 -0.001736862 -0.002399418 -0.000363297 -0.001936644 0.002287649 -0.001233283 0.000690039 0.000248430 0.000019563 -0.001087962 -0.000497191 0.000215375 0.000859573 0.000407145 0.000864711 0.000314113 -0.022943977 0.013444083 0.014443605 0.022774758 -0.011290970 -0.015948707 -0.001152611 -0.011944633 0.010892474 -0.000150776 0.014462666 -0.002571545 0.022943977 0.007083323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.659058662699 -585.659059179642 -0.000000516944 -585.659059209784 -0.000000030142 -585.659059210937 -0.000000001153 -585.659059211333 -0.000000000396 -585.659059211360 -0.000000000028 -585.659059211364 -0.000000000003 -585.659059211 7 5.809690210602e+02 -2.380587548364e+03 7.069218489556e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=459190728. IVT= 149598 IEndB= 149598 NGot= 2952790016 MDV= 2498034057 LenX= 2498034057 LenY= 2497991180 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT3138.100S 2024-12-10T18:55:22.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N O H H C H H C H H H C F F F -0.010481 -0.078371 -0.350173 0.463197 0.464014 -0.395354 0.261358 0.259817 -0.385944 0.234717 0.257982 0.218616 0.861946 -0.278991 -0.253627 -0.268707 1.00000 -10.71292 -10.59654 -10.51853 -10.49756 -1.57392 -1.48342 -1.48213 -1.47028 -1.25505 -1.07876 -1.03084 -0.94709 -0.93991 -0.88615 -0.84030 -0.83850 -0.81013 -0.80703 -0.78235 -0.72976 -0.71847 -0.71002 -0.70212 -0.68821 -0.66654 -0.65670 -0.65239 -0.64640 -0.63956 -0.62624 -0.61113 -0.18083 -0.15830 -0.11009 -0.05517 -0.04085 -0.03398 -0.01970 -0.01020 -0.00707 -0.00109 0.00552 0.01832 0.02016 0.03583 0.03704 0.04222 0.05182 0.06465 0.07308 0.08094 0.09365 0.09726 0.10427 0.11999 0.12087 0.12599 0.13116 0.14227 0.14923 0.16106 0.16539 0.17650 0.17689 0.19513 0.21912 0.23784 0.24170 0.26339 0.27770 0.28067 0.28592 0.29986 0.31846 0.32360 0.32993 0.33134 0.34178 0.35503 0.36863 0.39607 0.40466 0.41779 0.53236 0.55998 0.59074 0.60807 0.63137 0.65364 0.67051 0.68960 0.70608 0.73019 0.75874 0.78797 0.81259 0.83078 0.85987 0.88692 0.89722 0.91302 0.91479 0.97157 0.99550 1.00158 1.01072 1.02695 1.06334 1.08474 1.10598 1.17982 1.22870 1.23777 1.27507 1.28752 1.31387 1.38734 1.41035 1.44744 1.48433 1.50549 1.55235 1.55481 1.56500 1.59156 1.60243 1.60980 1.61732 1.61984 1.62953 1.64927 1.65802 1.68081 1.73545 1.75091 1.76632 1.78227 1.79707 1.80449 1.81488 1.83305 1.86160 1.88046 1.92628 1.95288 1.97315 1.98516 1.99452 2.00636 2.03031 2.04485 2.05513 2.07037 2.08670 2.10619 2.13347 2.15413 2.20479 2.22721 2.24310 2.27093 2.28306 2.32861 2.35109 2.39238 2.40386 2.47335 2.51393 2.55685 2.56714 2.57810 2.60455 2.66009 2.70942 2.74473 2.76794 2.78220 2.80563 2.83784 2.84605 2.92921 2.97697 3.13154 3.14229 3.18163 3.18705 3.22196 3.31363 3.33971 3.36328 3.38159 3.43657 3.98315 4.17511 4.31562 4.40593 4.52130 4.63056 5.62973 5.75395 6.32122 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N O H H C H H C H H H C F F F -0.007141 -0.090088 -0.332572 0.465178 0.465484 -0.384925 0.257406 0.255535 -0.401685 0.236437 0.258745 0.216350 0.864985 -0.260734 -0.267967 -0.275009 1.00000 4.37298760e+00 1.34315897e-01 3.52136071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.1150 0.3414 0.8950 11.1562 -12.5380 -44.5722 -43.5312 5.5168 -5.5122 -0.9088 21.0091 -11.0251 -9.9840 5.5168 -5.5122 -0.9088 133.7632 -5.3940 -7.1083 5.4449 31.0072 -15.3115 4.5432 0.7853 -1.7135 -4.9604 -463.5849 -254.2615 -142.3967 139.2639 -33.5226 0.0534 -3.0865 -24.8715 -6.0072 -184.7429 -157.2109 -64.7232 -15.1549 -7.4787 12.2004 0 -585.6590592 5.579E-9 1.66E-5 15.6197761,-8.196884,-7.4228921,4.1016254,-4.0982166,-0.6756701 C01 [X(C4H7F3N1O1)] 4.3479354 0.1067678 0.3599944 0.000029484 0.000029028 -0.000009644 -0.000025692 -0.000010388 0.000017280 0.000010043 -0.000012579 0.000002167 0.000008896 -0.000001925 0.000012490 -0.000010280 0.000004459 0.000021560 -0.000032605 0.000003725 -0.000011576 -0.000013905 -0.000000786 -0.000010731 -0.000005704 -0.000002453 -0.000007715 -0.000010421 -0.000010862 -0.000005469 0.000001747 0.000000361 0.000003948 0.000009537 -0.000000367 0.000001753 0.000003243 0.000000322 0.000008894 0.000025267 -0.000003238 0.000060851 -0.000008719 -0.000003127 -0.000024607 0.000011850 0.000005407 -0.000038457 0.000007257 0.000002424 -0.000020745 135.0441096 AuxInfo=1/0/N:1;6;9;13;14;15;16;2;3;4;5;7;8;10;11;12/rA:16nC0N0O0H0H0C0H0H0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:.9878,-.1182,.4022;1.7772,.8776,.2896;3.18,.3541,-.2858;3.2546,.7565,-1.1723;3.842,.7846,.2877;-.3439,.3753,.9385;-.5735,-.1673,1.8601;-.3015,1.4443,1.1579;1.2059,-1.5572,.0817;.6887,-2.1757,.817;.7454,-1.7654,-.8907;2.2611,-1.8192,.042;-1.4734,.1438,-.0663;-2.5856,.7336,.358;-1.1448,.6503,-1.2671;-1.7238,-1.1652,-.2335; Gaussian 09 GINC-KIMIK2169 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 0 135.0441096 AuxInfo=1/0/N:1;6;9;13;14;15;16;2;3;4;5;7;8;10;11;12/rA:16nC0N0O0H0H0C0H0H0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:.9878,-.1182,.4022;1.7772,.8776,.2896;3.18,.3541,-.2858;3.2546,.7565,-1.1723;3.842,.7846,.2877;-.3439,.3753,.9385;-.5735,-.1673,1.8601;-.3015,1.4443,1.1579;1.2059,-1.5572,.0817;.6887,-2.1757,.817;.7454,-1.7654,-.8907;2.2611,-1.8192,.042;-1.4734,.1438,-.0663;-2.5856,.7336,.358;-1.1448,.6503,-1.2671;-1.7238,-1.1652,-.2335; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 14 16 1 1 12 1 1 12 1 1 1 12 19 19 19 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 0 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-26348.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 6 6 6 9 9 9 13 13 13 2 6 9 3 4 5 7 8 13 10 11 12 14 15 16 1.2758 1.518 1.4903 1.604 0.9764 0.9759 1.0939 1.0921 1.5294 1.0911 1.0959 1.088 1.3285 1.3441 1.3432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 6 6 6 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 6 9 9 3 4 5 5 7 8 13 8 13 13 10 11 12 11 12 12 14 15 16 15 16 16 108.6777 130.1023 121.2157 108.5471 104.9511 103.8004 107.454 108.6955 110.8031 111.502 108.9332 108.866 107.9901 109.4552 108.2297 112.4775 106.9226 110.349 109.2295 109.9559 110.4512 111.5325 108.8266 108.4406 107.5504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 13 13 13 13 13 13 13 13 13 3 3 7 8 13 7 8 13 10 11 12 10 11 12 4 5 5 14 15 16 14 15 16 14 15 16 -179.6545 -0.4135 -123.0093 -3.34 116.9766 57.6695 177.3388 -62.3446 143.621 -100.1883 20.578 -37.2198 78.9709 -160.2628 113.6224 -133.7171 110.046 -172.2095 -52.0891 67.4564 67.877 -172.0026 -52.4572 -50.2531 69.8673 -170.5873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00143 0.00306 0.00333 0.00438 0.01999 0.03429 0.04016 0.04440 0.05125 0.05540 0.05796 0.07321 0.08077 0.09743 0.10407 0.10500 0.12194 0.12354 0.12899 0.14463 0.15766 0.19026 0.20328 0.22477 0.23775 0.24713 0.25679 0.33015 0.33345 0.34705 0.34967 0.35349 0.35712 0.36115 0.38446 0.39775 0.42882 0.46761 0.50377 0.50798 0.54566 0.73673 Angle between quadratic step and forces= 71.57 degrees. 1 2 0.00031363 0.00000007 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.41084 2.86864 2.81625 3.03118 1.84512 1.84424 2.06714 2.06369 2.89007 2.06196 2.07087 2.05598 2.51053 2.53994 2.53825 1.89678 2.27071 2.11561 1.89450 1.83174 1.81166 1.87543 1.89710 1.93388 1.94608 1.90124 1.90007 1.88478 1.91035 1.88896 1.96310 1.86615 1.92595 1.90641 1.91909 1.92774 1.94661 1.89938 1.89265 1.87711 -3.13556 -0.00722 -2.14692 -0.05829 2.04163 1.00652 3.09515 -1.08812 2.50666 -1.74862 0.35915 -0.64961 1.37830 -2.79711 1.98308 -2.33380 1.92067 -3.00562 -0.90913 1.17734 1.18468 -3.00201 -0.91555 -0.87708 1.21941 -2.97731 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00008 0.00005 0.00015 0.00000 -0.00001 -0.00001 -0.00001 -0.00015 0.00000 -0.00002 0.00001 -0.00001 0.00010 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00010 -0.00023 0.00000 0.00002 0.00001 -0.00008 0.00004 -0.00002 0.00003 -0.00002 0.00004 -0.00005 0.00006 -0.00004 0.00001 0.00011 -0.00002 0.00001 -0.00003 0.00000 -0.00007 -0.00006 -0.00002 -0.00025 -0.00017 -0.00019 -0.00028 -0.00020 -0.00022 -0.00024 -0.00016 -0.00015 -0.00021 -0.00012 -0.00011 -0.00047 -0.00051 -0.00021 -0.00025 -0.00023 -0.00032 -0.00022 -0.00019 -0.00029 -0.00027 -0.00025 -0.00035 -0.00006 0.00008 0.00005 0.00015 0.00000 -0.00001 -0.00001 -0.00001 -0.00015 0.00000 -0.00002 0.00001 -0.00001 0.00010 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00010 -0.00023 0.00000 0.00002 0.00001 -0.00008 0.00004 -0.00002 0.00003 -0.00002 0.00004 -0.00005 0.00006 -0.00004 0.00001 0.00011 -0.00002 0.00001 -0.00003 0.00000 -0.00007 -0.00006 -0.00002 -0.00025 -0.00017 -0.00019 -0.00028 -0.00020 -0.00022 -0.00024 -0.00016 -0.00015 -0.00021 -0.00012 -0.00011 -0.00047 -0.00051 -0.00021 -0.00025 -0.00023 -0.00032 -0.00022 -0.00019 -0.00029 -0.00027 -0.00025 -0.00035 2.41078 2.86872 2.81630 3.03133 1.84512 1.84424 2.06713 2.06368 2.88993 2.06196 2.07086 2.05598 2.51051 2.54004 2.53826 1.89678 2.27073 2.11560 1.89447 1.83184 1.81143 1.87543 1.89712 1.93389 1.94599 1.90129 1.90005 1.88481 1.91033 1.88901 1.96306 1.86621 1.92591 1.90642 1.91920 1.92772 1.94662 1.89935 1.89264 1.87704 -3.13562 -0.00724 -2.14716 -0.05847 2.04144 1.00625 3.09494 -1.08833 2.50642 -1.74877 0.35901 -0.64981 1.37818 -2.79722 1.98262 -2.33432 1.92045 -3.00587 -0.90935 1.17701 1.18446 -3.00221 -0.91584 -0.87736 1.21916 -2.97766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.001076 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.667571e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 6 6 6 9 9 9 13 13 13 2 6 9 3 4 5 7 8 13 10 11 12 14 15 16 1.2758 1.518 1.4903 1.604 0.9764 0.9759 1.0939 1.0921 1.5294 1.0911 1.0959 1.088 1.3285 1.3441 1.3432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 6 6 6 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 6 9 9 3 4 5 5 7 8 13 8 13 13 10 11 12 11 12 12 14 15 16 15 16 16 108.6777 130.1023 121.2157 108.5471 104.9511 103.8004 107.454 108.6955 110.8031 111.502 108.9332 108.866 107.9901 109.4552 108.2297 112.4775 106.9226 110.349 109.2295 109.9559 110.4512 111.5325 108.8266 108.4406 107.5504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 1 1 7 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 13 13 13 13 13 13 13 13 3 3 7 8 13 7 8 13 10 11 12 10 11 12 4 5 5 14 15 16 14 15 16 14 15 -179.6545 -0.4135 -123.0093 -3.34 116.9766 57.6695 177.3388 -62.3446 143.621 -100.1883 20.578 -37.2198 78.9709 -160.2628 113.6224 -133.7171 110.046 -172.2095 -52.0891 67.4564 67.877 -172.0026 -52.4572 -50.2531 69.8673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 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 -0.0081815050 0.000000 1.275763 0.000000 2.345703 1.604033 0.000000 2.895277 2.081920 0.976395 0.000000 2.995826 2.066929 0.975931 1.573979 0.000000 1.518017 2.274278 3.730535 4.189225 4.255907 0.000000 2.136701 3.014032 4.354951 4.970240 4.782844 1.093885 0.000000 2.162058 2.322928 3.923431 4.306793 4.284997 1.092056 1.778868 0.000000 1.490297 2.509577 2.772256 3.335123 3.532076 2.621122 2.874105 3.526892 0.000000 2.120094 3.284162 3.717864 4.374778 4.357349 2.754753 2.591295 3.768400 1.091141 0.000000 2.108004 3.073017 3.284141 3.568682 4.180904 3.019165 3.443890 3.949055 1.095859 1.757158 0.000000 2.155103 2.751048 2.382272 3.015941 3.056020 3.522102 3.750847 4.296743 1.087976 1.788828 1.780436 0.000000 2.518968 3.351331 4.663292 4.894124 5.365580 1.529360 2.148822 2.136162 3.177023 3.291619 3.041048 4.220315 0.000000 3.673746 4.365744 5.813848 6.037431 6.428246 2.343239 2.667667 2.522349 4.438373 4.404055 4.347444 5.486965 1.328513 0.000000 2.815149 3.318646 4.444653 4.401745 5.225370 2.362619 3.282456 2.687482 3.495420 3.961245 3.090389 4.405936 1.344078 2.173465 0.000000 2.975357 4.087018 5.134017 5.418354 5.920430 2.377183 2.588834 3.281518 2.972502 2.818645 2.624727 4.047542 1.343185 2.167488 2.167828 0.000000 3.1781999 0.9046633 0.8360247 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= 206 RedAO= T EigKep= 4.26D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 206 206 206 206 206 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -585.659059211351 -585.659059211 1 5.809690216620e+02 -2.380587546475e+03 7.069218464646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=459190728. IVT= 149598 IEndB= 149598 NGot= 2952790016 MDV= 2498034057 LenX= 2498034057 LenY= 2497991180 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2952789646 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=459046602. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.20D-14 1.96D-09 XBig12= 2.74D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.20D-14 1.96D-09 XBig12= 3.34D+00 3.44D-01. 48 vectors produced by pass 2 Test12= 1.20D-14 1.96D-09 XBig12= 7.91D-02 3.76D-02. 48 vectors produced by pass 3 Test12= 1.20D-14 1.96D-09 XBig12= 5.45D-04 3.68D-03. 48 vectors produced by pass 4 Test12= 1.20D-14 1.96D-09 XBig12= 3.52D-06 2.23D-04. 48 vectors produced by pass 5 Test12= 1.20D-14 1.96D-09 XBig12= 2.11D-08 2.13D-05. 44 vectors produced by pass 6 Test12= 1.20D-14 1.96D-09 XBig12= 1.12D-10 1.78D-06. 6 vectors produced by pass 7 Test12= 1.20D-14 1.96D-09 XBig12= 5.53D-13 1.17D-07. 3 vectors produced by pass 8 Test12= 1.20D-14 1.96D-09 XBig12= 6.79D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 341 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.762 3.774 57.113 -5.938 0.629 48.379 73.684 5.094 64.595 -6.760 0.301 55.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1473.300S 2024-12-10T18:57:26.000 -10.71292 -10.59654 -10.51853 -10.49756 -1.57392 -1.48342 -1.48213 -1.47028 -1.25505 -1.07876 -1.03084 -0.94709 -0.93991 -0.88615 -0.84030 -0.83850 -0.81013 -0.80703 -0.78235 -0.72976 -0.71847 -0.71002 -0.70212 -0.68821 -0.66654 -0.65670 -0.65239 -0.64640 -0.63956 -0.62624 -0.61113 -0.18083 -0.15830 -0.11009 -0.05517 -0.04085 -0.03398 -0.01970 -0.01020 -0.00707 -0.00109 0.00552 0.01832 0.02016 0.03583 0.03704 0.04222 0.05182 0.06465 0.07308 0.08094 0.09365 0.09726 0.10427 0.11999 0.12087 0.12599 0.13116 0.14227 0.14923 0.16106 0.16539 0.17650 0.17689 0.19513 0.21912 0.23784 0.24170 0.26339 0.27770 0.28067 0.28592 0.29986 0.31846 0.32360 0.32993 0.33134 0.34178 0.35503 0.36863 0.39607 0.40466 0.41779 0.53236 0.55998 0.59074 0.60807 0.63137 0.65364 0.67051 0.68960 0.70608 0.73019 0.75874 0.78797 0.81259 0.83078 0.85987 0.88692 0.89722 0.91302 0.91479 0.97157 0.99550 1.00158 1.01072 1.02695 1.06334 1.08474 1.10598 1.17982 1.22870 1.23777 1.27507 1.28752 1.31387 1.38734 1.41035 1.44744 1.48433 1.50549 1.55235 1.55481 1.56500 1.59156 1.60243 1.60980 1.61732 1.61984 1.62953 1.64927 1.65802 1.68081 1.73545 1.75091 1.76632 1.78227 1.79707 1.80449 1.81488 1.83305 1.86160 1.88046 1.92628 1.95288 1.97315 1.98516 1.99452 2.00636 2.03031 2.04485 2.05513 2.07037 2.08670 2.10619 2.13347 2.15413 2.20479 2.22721 2.24310 2.27093 2.28306 2.32861 2.35109 2.39238 2.40386 2.47335 2.51393 2.55685 2.56714 2.57810 2.60455 2.66009 2.70942 2.74473 2.76794 2.78220 2.80563 2.83784 2.84605 2.92921 2.97697 3.13154 3.14229 3.18163 3.18705 3.22196 3.31363 3.33971 3.36328 3.38159 3.43657 3.98315 4.17511 4.31562 4.40593 4.52130 4.63056 5.62973 5.75395 6.32122 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N O H H C H H C H H H C F F F -0.007141 -0.090088 -0.332572 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