Gaussian 09 GINC-KIMIK2139 EGARCIAP opt freq EM64L-G09RevD.01 16-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 20 20 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 130.0804 1 1 AuxInfo=1/0/N:1;9;10;11;12;14;16;2;3;6;4;5;7;8;13;15;17;18;19;20/rA:20nC0N0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.5019,.5579,-.6235;-1.4716,1.7515,-.1486;-.3822,1.8499,.9195;.3358,2.5017,.5378;-.838,2.2805,1.6616;1.3306,3.3411,-.1005;1.0929,4.0572,-.7002;2.2101,3.5147,.2523;-.6002,-.571,-.3095;-1.1466,-1.8027,.0664;.7859,-.433,-.4515;-.306,-2.8781,.3344;-2.2203,-1.9219,.1712;1.6165,-1.5206,-.209;1.2124,.5075,-.787;1.0727,-2.7396,.193;-.7304,-3.8272,.6425;2.6887,-1.4192,-.3373;1.7238,-3.5852,.3873;-2.2841,.426,-1.3416; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3765.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 12 14 16 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 4 6 6 9 9 10 10 11 11 12 12 14 14 16 2 9 20 3 4 5 6 7 8 10 11 12 13 14 15 16 17 16 18 19 1.285 1.4785 1.07 1.5288 1.0421 0.9715 1.4497 0.9638 0.9634 1.3989 1.4001 1.3911 1.0854 1.3898 1.0859 1.3929 1.0844 1.394 1.0846 1.0847 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 2 2 9 1 2 2 4 4 4 7 1 1 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 2 3 3 3 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 9 20 20 3 4 5 5 7 8 8 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 128.0524 112.321 119.6167 109.5604 105.9827 103.169 109.0132 122.3332 124.717 108.6148 119.41 120.4654 120.0457 119.7616 120.6031 119.623 119.7953 120.3653 119.7969 120.1135 119.6626 120.22 120.0942 119.8018 120.1035 120.1591 119.892 119.9465 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 A29 A30 3 3 4 4 6 6 11 11 -1 -2 175.9443 estimate D2E/DX2|estimate D2E/DX2 176.8643 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 9 20 2 2 20 20 1 1 2 2 5 5 1 1 11 11 1 1 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 2 2 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 2 2 9 9 9 9 3 3 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 3 3 10 11 10 11 4 5 7 8 7 8 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 -4.0644 177.0958 128.2935 -54.9348 -52.9411 123.8307 114.0875 -131.3899 32.817 -170.7201 -77.8218 78.6411 178.5689 -2.7109 1.7834 -179.4965 -177.1857 0.4393 -0.4345 177.1905 -1.7794 178.9346 179.4878 0.2018 -0.9207 178.8298 -178.5593 1.1911 0.4294 -179.0053 179.7115 0.2767 0.9293 -179.6363 -178.8204 0.614 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 96 120 0.10000e-02 0.10000e-05 F 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 3.51D-06 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Berny optimization. local minimum Step number 55 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00124 0.00253 0.00725 0.00959 0.01909 0.02045 0.02128 0.02187 0.02198 0.02223 0.02265 0.02526 0.02607 0.02880 0.03446 0.04677 0.05559 0.07784 0.08614 0.12255 0.14242 0.15771 0.15990 0.16007 0.16016 0.16092 0.16402 0.18440 0.21934 0.22058 0.23044 0.25095 0.25773 0.34350 0.35383 0.35442 0.35460 0.35548 0.35844 0.37434 0.38723 0.39743 0.42355 0.44045 0.46542 0.46945 0.47432 0.50315 0.54520 0.55015 0.56129 0.61548 0.91827 -8.53615903e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.41538 2.77389 2.06036 2.79115 2.02867 1.85259 2.59107 1.82380 1.82292 2.65139 2.65717 2.62470 2.05196 2.62855 2.05209 2.63520 2.04901 2.63421 2.04920 2.04976 2.28668 1.91812 2.07693 1.95479 1.82792 1.95751 1.99720 2.05457 2.10394 1.89123 2.04800 2.14221 2.09269 2.09301 2.09480 2.09535 2.08787 2.10760 2.08561 2.09458 2.09010 2.09842 2.09715 2.08916 2.09679 2.10035 2.09215 2.09053 3.17560 3.33487 0.02313 3.10469 2.42847 -0.73893 -0.64858 2.46721 -2.74179 -0.56591 0.11116 -2.25853 -2.02866 1.88484 -3.12577 0.00845 0.04086 -3.10810 -3.13926 -0.06785 -0.02411 3.04729 -0.02606 3.12962 3.12290 -0.00460 -0.00732 3.12043 -3.07962 0.04813 -0.00548 -3.12734 3.12196 0.00009 0.02229 -3.13901 -3.10541 0.01648 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 -0.00002 0.00011 -0.00001 -0.00019 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 0.00005 0.00001 -0.00006 0.00001 -0.00006 -0.00001 -0.00019 -0.00004 0.00010 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00100 0.00002 -0.00001 0.00019 0.00015 0.00022 0.00018 -0.00008 -0.00036 0.00116 0.00114 0.00127 0.00125 -0.00008 0.00001 -0.00004 0.00005 0.00007 0.00010 0.00002 0.00006 0.00003 0.00004 -0.00006 -0.00005 0.00000 -0.00003 -0.00003 -0.00006 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00010 0.00007 0.00000 -0.00014 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 -0.00003 0.00003 0.00001 0.00001 -0.00003 0.00007 0.00007 -0.00011 0.00009 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00090 -0.00008 0.00001 -0.00009 -0.00005 -0.00018 -0.00015 -0.00006 0.00005 -0.00016 -0.00018 -0.00023 -0.00025 0.00003 -0.00004 -0.00001 -0.00008 0.00000 -0.00002 0.00004 0.00002 -0.00002 -0.00010 0.00005 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00009 0.00007 0.00002 0.00005 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00012 0.00018 -0.00001 -0.00032 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00002 -0.00009 0.00006 -0.00012 -0.00015 0.00019 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00010 -0.00006 0.00000 0.00010 0.00010 0.00003 0.00003 -0.00015 -0.00031 0.00100 0.00096 0.00104 0.00100 -0.00005 -0.00003 -0.00005 -0.00003 0.00007 0.00008 0.00007 0.00008 0.00001 -0.00006 -0.00001 -0.00008 -0.00005 -0.00004 -0.00006 -0.00005 0.00000 0.00002 0.00008 0.00009 0.00001 0.00000 0.00000 -0.00001 2.41539 2.77390 2.06036 2.79103 2.02885 1.85258 2.59075 1.82381 1.82292 2.65139 2.65716 2.62469 2.05196 2.62855 2.05209 2.63521 2.04901 2.63421 2.04920 2.04976 2.28669 1.91815 2.07688 1.95481 1.82783 1.95757 1.99709 2.05441 2.10413 1.89122 2.04802 2.14219 2.09269 2.09301 2.09481 2.09534 2.08787 2.10759 2.08561 2.09458 2.09009 2.09843 2.09715 2.08915 2.09680 2.10034 2.09215 2.09053 3.17552 3.33477 0.02307 3.10469 2.42857 -0.73883 -0.64854 2.46724 -2.74194 -0.56622 0.11215 -2.25757 -2.02762 1.88585 -3.12582 0.00842 0.04081 -3.10813 -3.13919 -0.06777 -0.02405 3.04737 -0.02605 3.12956 3.12289 -0.00468 -0.00737 3.12039 -3.07969 0.04808 -0.00547 -3.12733 3.12203 0.00018 0.02230 -3.13901 -3.10541 0.01647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.001682 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.321075e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 4 6 6 9 9 10 10 11 11 12 12 14 14 16 2 9 20 3 4 5 6 7 8 10 11 12 13 14 15 16 17 16 18 19 1.2782 1.4679 1.0903 1.477 1.0735 0.9803 1.3711 0.9651 0.9646 1.4031 1.4061 1.3889 1.0858 1.391 1.0859 1.3945 1.0843 1.394 1.0844 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 9 1 2 2 4 4 4 7 1 1 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 2 3 3 3 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 9 20 20 3 4 5 5 7 8 8 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 131.017 109.9001 118.9992 112.0011 104.7323 112.1572 114.4312 117.718 120.547 108.3595 117.3418 122.7395 119.9023 119.9207 120.0233 120.0546 119.626 120.7565 119.4964 120.0107 119.7538 120.2305 120.158 119.6998 120.1375 120.3409 119.8712 119.7783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 3 4 6 11 -1 181.9486 -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 9 20 2 2 20 20 1 1 2 2 5 5 1 1 11 11 1 1 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 1 1 1 1 1 1 2 2 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 2 2 9 9 9 9 3 3 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 3 3 10 11 10 11 4 5 7 8 7 8 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 1.3255 177.8859 139.1411 -42.3377 -37.1607 141.3605 -157.0932 -32.4241 6.3689 -129.404 -116.2337 107.9934 -179.0936 0.4842 2.3412 -178.081 -179.8663 -3.8876 -1.3816 174.5971 -1.4934 179.3139 178.929 -0.2638 -0.4197 178.7875 -176.4495 2.7577 -0.3139 -179.1836 178.875 0.0053 1.277 -179.8522 -177.9267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0098259269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:1;9;10;11;12;14;16;2;3;6;4;5;7;8;13;15;17;18;19;20/rA:20nC0N0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.5019,.5579,-.6235;-1.4716,1.7515,-.1486;-.3822,1.8499,.9195;.3358,2.5017,.5378;-.838,2.2805,1.6616;1.3306,3.3411,-.1005;1.0929,4.0572,-.7002;2.2101,3.5147,.2523;-.6002,-.571,-.3095;-1.1466,-1.8027,.0664;.7859,-.4331,-.4515;-.306,-2.8781,.3344;-2.2203,-1.9219,.1712;1.6165,-1.5206,-.209;1.2124,.5075,-.787;1.0727,-2.7396,.1929;-.7304,-3.8272,.6425;2.6887,-1.4192,-.3373;1.7238,-3.5852,.3873;-2.284,.426,-1.3416; 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0.000000 1.278164 0.000000 2.286863 1.477011 0.000000 3.117181 2.034813 1.073524 0.000000 2.412595 2.057878 0.980350 1.727457 0.000000 4.311088 3.132076 2.444020 1.371136 2.995413 0.000000 4.472557 3.267432 3.002342 2.010581 3.612524 0.965111 0.000000 5.079587 3.877624 3.058703 2.038390 3.636607 0.964648 1.564758 0.000000 1.467877 2.500197 2.807221 3.805940 2.439106 5.115838 5.471819 5.841033 0.000000 2.452568 3.607027 4.038492 4.946641 3.532758 6.171144 6.445237 6.972948 1.403056 0.000000 2.522759 3.170199 2.882594 3.932399 2.417187 5.292730 5.854364 5.847398 1.406111 2.431612 0.000000 3.736485 4.832360 4.988690 5.920392 4.315224 7.164295 7.545842 7.915934 2.416974 1.388930 2.797312 0.000000 2.645696 3.789042 4.506832 5.300712 4.112682 6.411581 6.530186 7.281980 2.161531 1.085849 3.415954 2.149151 0.000000 3.782900 4.520808 4.122040 5.117478 3.477192 6.437987 7.060527 6.960953 2.417779 2.793336 1.390971 2.419005 3.879050 0.000000 2.772702 3.043364 2.519411 3.528797 2.320915 4.868710 5.498618 5.283090 2.172115 3.419132 1.085921 3.881612 4.318702 2.145101 0.000000 4.253194 5.200254 5.020460 5.990170 4.289739 7.278296 7.813779 7.908486 2.786436 2.410641 2.413741 1.394487 3.395426 1.393962 3.393478 0.000000 4.596475 5.722020 5.962803 6.848386 5.274356 8.039889 8.366953 8.830375 3.399219 2.144665 3.881578 1.084289 2.470859 3.401808 4.965623 2.154722 0.000000 4.664217 5.253081 4.645853 5.589065 4.035078 6.870395 7.584674 7.270342 3.400771 3.877397 2.146009 3.401208 4.962945 1.084392 2.463333 2.153350 4.297027 0.000000 5.337768 6.271837 6.012429 6.957953 5.239340 8.222547 8.796092 8.821152 3.871122 3.392239 3.394409 2.151238 4.289444 2.149777 4.284643 1.084686 2.480638 2.477165 0.000000 1.090295 1.941942 3.253284 3.944485 3.464679 4.991553 4.966254 5.786045 2.212501 2.746366 3.416232 4.108804 2.551303 4.579197 3.722152 4.855523 4.808186 5.510757 5.920029 0.000000 2.9480752 0.6034132 0.5470985 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= 240 240 240 240 240 MxSgAt= 20 MxSgA2= 20. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 4.49D-06 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 239 239 239 239 239 MxSgAt= 20 MxSgA2= 20. 1 4.51103691e-01 2.76657238e+00 4.89997162e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 7 8 1 1 8 1 1 6 6 6 6 1 6 1 6 1 1 1 1 0.025435499 0.003800504 0.022451686 -0.006162199 -0.004925501 -0.005747670 -0.002662943 -0.002440954 -0.003104911 0.002029366 0.001613877 -0.001269456 -0.000748855 0.000471274 0.000372297 -0.000950356 -0.000749463 0.000568664 0.000000491 0.000183375 -0.000173789 0.000203252 0.000000165 0.000083707 -0.002941315 -0.000456393 -0.003171562 -0.001436194 -0.000509037 -0.000826193 0.000929518 0.000641148 0.000061182 -0.000224623 0.000138006 0.000358698 -0.000491939 0.000232671 -0.000731101 0.000110333 0.000211145 0.000313806 0.000128343 -0.000159542 -0.000267483 -0.000146592 0.000105289 0.000042730 -0.000086606 0.000104613 0.000006363 -0.000152422 0.000183895 -0.000143804 0.000061478 0.000074761 -0.000074288 -0.012894236 0.001480166 -0.008748878 0.025435499 0.005105947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -477.516087746122 -477.516088706193 -0.000000960071 -477.516088761648 -0.000000055455 -477.516088780498 -0.000000018850 -477.516088782203 -0.000000001704 -477.516088782290 -0.000000000087 -477.516088782334 -0.000000000045 -477.516088782318 0.000000000016 -477.516088782319 -0.000000000001 -477.516088782312 0.000000000008 -477.516088782 10 4.731556480164e+02 -2.097786252182e+03 6.483198642520e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=843589670. IVT= 195710 IEndB= 195710 NGot= 2952790016 MDV= 2116198987 LenX= 2116198987 LenY= 2116140946 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT25805.700S 2024-12-16T17:19:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C N O H H O H H C C C C H C H C H H H H -0.410745 -0.081062 -0.419115 0.562531 0.457476 -0.778997 0.424311 0.432475 0.380096 -0.218564 -0.197900 -0.004689 0.184216 -0.149635 0.151784 -0.149354 0.192910 0.185048 0.192081 0.247135 1.00000 -10.46349 -10.45932 -10.44896 -10.44835 -10.44629 -1.42253 -1.34115 -1.18502 -1.11020 -1.01429 -0.99687 -0.92106 -0.89691 -0.85525 -0.84677 -0.84546 -0.78618 -0.75244 -0.72738 -0.71500 -0.69298 -0.67671 -0.66266 -0.65222 -0.62943 -0.61757 -0.60026 -0.58139 -0.56886 -0.55923 -0.47855 -0.47591 -0.14291 -0.09856 -0.08131 -0.06390 -0.04956 -0.03507 -0.03401 -0.02546 -0.01434 -0.00066 0.00178 0.00954 0.01684 0.02868 0.03052 0.03879 0.04703 0.05174 0.06738 0.07109 0.07652 0.08416 0.08794 0.08871 0.09497 0.10095 0.10913 0.11955 0.12088 0.12325 0.12866 0.14206 0.14384 0.15190 0.15610 0.16354 0.16725 0.17446 0.17654 0.18129 0.18970 0.19449 0.19747 0.19973 0.21035 0.21294 0.21985 0.22769 0.22932 0.24597 0.24879 0.25963 0.26801 0.28013 0.28618 0.29359 0.30806 0.32958 0.34337 0.36926 0.39193 0.50494 0.55642 0.59732 0.62063 0.62767 0.64118 0.65606 0.67317 0.67980 0.69990 0.70114 0.71539 0.72185 0.72800 0.75535 0.76362 0.80644 0.81864 0.84486 0.86039 0.86531 0.87095 0.88650 0.89510 0.91280 0.92251 0.92398 0.93394 0.95339 0.96503 0.97719 0.99000 1.00758 1.02239 1.03114 1.04254 1.05750 1.07997 1.10037 1.11181 1.11920 1.14970 1.17135 1.19436 1.20911 1.25251 1.27090 1.29601 1.31134 1.33668 1.34480 1.34808 1.36334 1.36855 1.39936 1.40397 1.41936 1.44185 1.45312 1.47258 1.52985 1.58714 1.61348 1.68685 1.74022 1.74776 1.76779 1.78707 1.83856 1.86200 1.89792 1.91642 1.92878 1.94915 1.96359 1.98589 2.01172 2.01302 2.01827 2.05874 2.07436 2.09830 2.15157 2.19514 2.20727 2.23561 2.25395 2.30085 2.32619 2.33676 2.35233 2.36072 2.37018 2.39094 2.40231 2.42373 2.44221 2.45429 2.46681 2.49437 2.49668 2.51713 2.52345 2.54690 2.56126 2.58926 2.64036 2.64495 2.66663 2.68123 2.69246 2.71920 2.78198 2.79104 2.83773 2.90043 2.94288 2.99372 3.01125 3.09333 3.15184 3.22209 3.23878 3.24341 3.27401 3.37029 3.39973 3.40361 3.44477 3.49585 3.63214 3.86266 4.02471 4.20677 4.25052 4.25411 4.30406 4.35708 4.45451 4.48177 4.51385 4.81840 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C N O H H O H H C C C C H C H C H H H H -0.536290 -0.097866 -0.343769 0.577064 0.407997 -0.756379 0.430222 0.432663 0.505714 -0.305903 -0.302368 -0.082667 0.187517 -0.001598 0.203155 -0.138383 0.197435 0.194680 0.197295 0.231481 1.00000 2.86554598e-01 2.58829287e+00 3.72041642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7283 6.5788 0.9456 6.6862 -44.9996 2.5050 -57.7996 4.1324 3.3756 -0.0248 -11.5682 35.9364 -24.3682 4.1324 3.3756 -0.0248 -11.1999 235.6639 11.3339 19.0095 10.7426 3.1542 -8.2364 8.1877 40.8057 1.3180 -323.9787 -494.9977 -208.3318 21.5913 -23.9408 108.0915 60.2876 -27.9571 59.4499 -278.9160 -89.5392 -372.9925 19.1380 2.6094 8.3542 0 -477.5160888 3.034E-9 1.421E-5 -8.6006674,26.7178529,-18.1171855,3.0723455,2.5096577,-0.0184509 C01 [X(C7H10N1O2)] 0.101447 2.5723225 0.5136279 -0.000001622 0.000009792 -0.000010459 0.000048566 0.000013445 0.000025518 -0.000019410 -0.000045052 -0.000023079 -0.000009297 0.000050048 0.000015366 -0.000006068 -0.000000701 0.000004000 0.000020002 -0.000017384 0.000001975 -0.000002992 -0.000003542 -0.000001966 0.000000137 0.000005439 0.000013294 0.000001102 -0.000009170 -0.000008319 0.000000519 0.000001969 -0.000004891 -0.000001406 0.000002438 0.000009128 -0.000009475 -0.000000703 -0.000015215 -0.000002139 0.000001965 -0.000016278 -0.000004043 -0.000003338 0.000006810 0.000006778 -0.000001168 0.000009500 -0.000003176 -0.000000169 0.000004709 -0.000011847 0.000002895 -0.000010640 -0.000003993 -0.000003242 0.000012119 -0.000012242 -0.000003230 0.000000321 0.000010604 -0.000000291 -0.000011893 130.0804 AuxInfo=1/0/N:1;9;10;11;12;14;16;2;3;6;4;5;7;8;13;15;17;18;19;20/rA:20nC0N0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.8956,.4881,-1.1122;-.5972,1.727,-1.0134;.5758,1.9459,-.143;.4826,2.9621,.1903;.6285,1.2854,.5796;.3087,4.2637,.5849;-.5112,4.7044,.3298;1.0308,4.8991,.511;-.292,-.7002,-.4971;-1.1624,-1.6977,-.0323;1.0987,-.878,-.3906;-.6495,-2.8362,.5759;-2.2358,-1.5763,-.1418;1.601,-2.0316,.2024;1.7855,-.1567,-.8233;.7299,-3.0015,.696;-1.325,-3.6002,.9442;2.6733,-2.1791,.2675;1.1283,-3.8977,1.1595;-1.786,.369,-1.7301; Gaussian 09 GINC-KIMIK2139 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 0 130.0804 AuxInfo=1/0/N:1;9;10;11;12;14;16;2;3;6;4;5;7;8;13;15;17;18;19;20/rA:20nC0N0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.8956,.4881,-1.1122;-.5972,1.727,-1.0134;.5758,1.9459,-.143;.4826,2.9621,.1903;.6285,1.2854,.5796;.3087,4.2637,.5849;-.5112,4.7044,.3298;1.0308,4.8991,.511;-.292,-.7002,-.4971;-1.1624,-1.6977,-.0323;1.0987,-.878,-.3906;-.6495,-2.8362,.5759;-2.2358,-1.5763,-.1418;1.601,-2.0316,.2024;1.7855,-.1567,-.8233;.7299,-3.0015,.696;-1.325,-3.6002,.9442;2.6733,-2.1791,.2675;1.1283,-3.8977,1.1595;-1.786,.369,-1.7301; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 14 16 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-3766.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 4 6 6 9 9 10 10 11 11 12 12 14 14 16 2 9 20 3 4 5 6 7 8 10 11 12 13 14 15 16 17 16 18 19 1.2782 1.4679 1.0903 1.477 1.0735 0.9803 1.3711 0.9651 0.9646 1.4031 1.4061 1.3889 1.0858 1.391 1.0859 1.3945 1.0843 1.394 1.0844 1.0847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 9 1 2 2 4 4 4 7 1 1 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 2 3 3 3 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 9 20 20 3 4 5 5 7 8 8 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 131.017 109.9001 118.9992 112.0011 104.7323 112.1572 114.4312 117.718 120.547 108.3595 117.3418 122.7395 119.9023 119.9207 120.0233 120.0546 119.626 120.7565 119.4964 120.0107 119.7538 120.2305 120.158 119.6998 120.1375 120.3409 119.8712 119.7783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 3 3 4 4 6 6 11 11 -1 -2 181.9486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 191.0737 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 9 20 2 2 20 20 1 1 2 2 5 5 1 1 11 11 1 1 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 2 2 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 2 2 9 9 9 9 3 3 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 3 3 10 11 10 11 4 5 7 8 7 8 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 1.3255 177.8859 139.1411 -42.3377 -37.1607 141.3605 -157.0932 -32.4241 6.3689 -129.404 -116.2337 107.9934 -179.0936 0.4842 2.3412 -178.081 -179.8663 -3.8876 -1.3816 174.5971 -1.4934 179.3139 178.929 -0.2638 -0.4197 178.7875 -176.4495 2.7577 -0.3139 -179.1836 178.875 0.0053 1.277 -179.8522 -177.9267 0.944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00094 0.00211 0.00710 0.00812 0.01472 0.01772 0.01837 0.02193 0.02335 0.02545 0.02639 0.02838 0.02878 0.02910 0.03022 0.03383 0.03849 0.04545 0.07130 0.08857 0.10336 0.11472 0.11861 0.12075 0.12275 0.12601 0.12724 0.13149 0.15119 0.17729 0.19443 0.19686 0.19774 0.26719 0.29174 0.30746 0.34372 0.36191 0.36561 0.36856 0.37066 0.37116 0.37244 0.41837 0.42969 0.46437 0.47736 0.48112 0.50380 0.52369 0.54552 0.55250 0.76024 Angle between quadratic step and forces= 70.48 degrees. 1 2 3 0.00081382 0.00000189 0.00000000 0.00000077 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.41538 2.77389 2.06036 2.79115 2.02867 1.85259 2.59107 1.82380 1.82292 2.65139 2.65717 2.62470 2.05196 2.62855 2.05209 2.63520 2.04901 2.63421 2.04920 2.04976 2.28668 1.91812 2.07693 1.95479 1.82792 1.95751 1.99720 2.05457 2.10394 1.89123 2.04800 2.14221 2.09269 2.09301 2.09480 2.09535 2.08787 2.10760 2.08561 2.09458 2.09010 2.09842 2.09715 2.08916 2.09679 2.10035 2.09215 2.09053 3.17560 3.33487 0.02313 3.10469 2.42847 -0.73893 -0.64858 2.46721 -2.74179 -0.56591 0.11116 -2.25853 -2.02866 1.88484 -3.12577 0.00845 0.04086 -3.10810 -3.13926 -0.06785 -0.02411 3.04729 -0.02606 3.12962 3.12290 -0.00460 -0.00732 3.12043 -3.07962 0.04813 -0.00548 -3.12734 3.12196 0.00009 0.02229 -3.13901 -3.10541 0.01648 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00001 0.00000 0.00001 0.00039 0.00310 -0.00011 -0.00003 0.00030 0.00030 0.00021 0.00022 -0.00077 -0.00073 0.00001 0.00048 0.00022 0.00069 -0.00006 -0.00003 -0.00006 -0.00003 0.00007 0.00007 0.00008 0.00007 0.00003 -0.00005 -0.00001 -0.00008 -0.00006 -0.00005 -0.00005 -0.00004 0.00000 0.00002 0.00007 0.00010 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00031 0.00059 -0.00002 -0.00113 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00006 0.00012 -0.00022 -0.00001 0.00016 -0.00058 0.00024 0.00007 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00039 0.00310 -0.00011 -0.00003 0.00030 0.00030 0.00021 0.00022 -0.00077 -0.00073 0.00001 0.00048 0.00022 0.00069 -0.00006 -0.00003 -0.00006 -0.00003 0.00007 0.00007 0.00008 0.00007 0.00003 -0.00005 -0.00001 -0.00008 -0.00006 -0.00005 -0.00005 -0.00004 0.00000 0.00002 0.00007 0.00010 0.00002 0.00000 0.00001 -0.00001 2.41540 2.77390 2.06035 2.79084 2.02926 1.85257 2.58994 1.82382 1.82293 2.65139 2.65716 2.62469 2.05196 2.62855 2.05209 2.63521 2.04901 2.63420 2.04921 2.04976 2.28667 1.91819 2.07686 1.95491 1.82770 1.95750 1.99736 2.05399 2.10418 1.89130 2.04803 2.14220 2.09267 2.09302 2.09481 2.09533 2.08788 2.10761 2.08558 2.09458 2.09009 2.09843 2.09715 2.08915 2.09680 2.10033 2.09215 2.09053 3.17599 3.33796 0.02303 3.10466 2.42877 -0.73863 -0.64836 2.46742 -2.74256 -0.56663 0.11117 -2.25805 -2.02844 1.88553 -3.12583 0.00842 0.04080 -3.10813 -3.13919 -0.06779 -0.02404 3.04736 -0.02604 3.12957 3.12289 -0.00469 -0.00738 3.12039 -3.07967 0.04809 -0.00548 -3.12733 3.12203 0.00019 0.02231 -3.13902 -3.10540 0.01646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.003215 0.000816 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.108318e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0093617673 0.000000 1.278164 0.000000 2.286863 1.477011 0.000000 3.117181 2.034813 1.073524 0.000000 2.412595 2.057878 0.980350 1.727457 0.000000 4.311088 3.132076 2.444020 1.371136 2.995413 0.000000 4.472557 3.267432 3.002342 2.010581 3.612524 0.965111 0.000000 5.079587 3.877624 3.058703 2.038390 3.636607 0.964648 1.564758 0.000000 1.467877 2.500197 2.807221 3.805940 2.439106 5.115838 5.471819 5.841033 0.000000 2.452568 3.607027 4.038492 4.946641 3.532758 6.171144 6.445237 6.972948 1.403056 0.000000 2.522759 3.170199 2.882594 3.932399 2.417187 5.292730 5.854364 5.847398 1.406111 2.431612 0.000000 3.736485 4.832360 4.988690 5.920392 4.315224 7.164295 7.545842 7.915934 2.416974 1.388930 2.797312 0.000000 2.645696 3.789042 4.506832 5.300712 4.112682 6.411581 6.530186 7.281980 2.161531 1.085849 3.415954 2.149151 0.000000 3.782900 4.520808 4.122040 5.117478 3.477192 6.437987 7.060527 6.960953 2.417779 2.793336 1.390971 2.419005 3.879050 0.000000 2.772702 3.043364 2.519411 3.528797 2.320915 4.868710 5.498618 5.283090 2.172115 3.419132 1.085921 3.881612 4.318702 2.145101 0.000000 4.253194 5.200254 5.020460 5.990170 4.289739 7.278296 7.813779 7.908486 2.786436 2.410641 2.413741 1.394487 3.395426 1.393962 3.393478 0.000000 4.596475 5.722020 5.962803 6.848386 5.274356 8.039889 8.366953 8.830375 3.399219 2.144665 3.881578 1.084289 2.470859 3.401808 4.965623 2.154722 0.000000 4.664217 5.253081 4.645853 5.589065 4.035078 6.870395 7.584674 7.270342 3.400771 3.877397 2.146009 3.401208 4.962945 1.084392 2.463333 2.153350 4.297027 0.000000 5.337768 6.271837 6.012429 6.957953 5.239340 8.222547 8.796092 8.821152 3.871122 3.392239 3.394409 2.151238 4.289444 2.149777 4.284643 1.084686 2.480638 2.477165 0.000000 1.090295 1.941942 3.253284 3.944485 3.464679 4.991553 4.966254 5.786045 2.212501 2.746366 3.416232 4.108804 2.551303 4.579197 3.722152 4.855523 4.808186 5.510757 5.920029 0.000000 2.9480752 0.6034132 0.5470985 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= 240 RedAO= T EigKep= 4.49D-06 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 239 239 239 239 239 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -477.516088782330 -477.516088782 1 4.731556480165e+02 -2.097786251432e+03 6.483198635023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=843589670. IVT= 195710 IEndB= 195710 NGot= 2952790016 MDV= 2116198987 LenX= 2116198987 LenY= 2116140946 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=843400636. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.19D-14 1.59D-09 XBig12= 6.47D+01 4.48D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.19D-14 1.59D-09 XBig12= 6.74D+00 3.22D-01. 60 vectors produced by pass 2 Test12= 1.19D-14 1.59D-09 XBig12= 1.24D-01 5.71D-02. 60 vectors produced by pass 3 Test12= 1.19D-14 1.59D-09 XBig12= 1.10D-03 4.62D-03. 60 vectors produced by pass 4 Test12= 1.19D-14 1.59D-09 XBig12= 8.36D-06 4.64D-04. 60 vectors produced by pass 5 Test12= 1.19D-14 1.59D-09 XBig12= 5.07D-08 3.08D-05. 55 vectors produced by pass 6 Test12= 1.19D-14 1.59D-09 XBig12= 2.71D-10 1.43D-06. 17 vectors produced by pass 7 Test12= 1.19D-14 1.59D-09 XBig12= 1.70D-12 1.17D-07. 14 vectors produced by pass 8 Test12= 1.19D-14 1.59D-09 XBig12= 1.08D-13 5.39D-08. 12 vectors produced by pass 9 Test12= 1.19D-14 1.59D-09 XBig12= 1.90D-15 6.49D-09. 5 vectors produced by pass 10 Test12= 1.19D-14 1.59D-09 XBig12= 1.65D-16 2.21D-09. 2 vectors produced by pass 11 Test12= 1.19D-14 1.59D-09 XBig12= 5.13D-16 3.37D-09. 2 vectors produced by pass 12 Test12= 1.19D-14 1.59D-09 XBig12= 3.11D-16 3.31D-09. 1 vectors produced by pass 13 Test12= 1.19D-14 1.59D-09 XBig12= 9.93D-17 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.52D-15 Solved reduced A of dimension 468 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.680 -0.880 130.915 6.723 -17.222 66.490 115.051 1.456 131.364 7.675 -19.813 76.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2399.500S 2024-12-16T17:22:36.000 -10.46349 -10.45932 -10.44896 -10.44835 -10.44629 -1.42253 -1.34115 -1.18502 -1.11020 -1.01429 -0.99687 -0.92106 -0.89691 -0.85525 -0.84677 -0.84546 -0.78618 -0.75244 -0.72738 -0.71500 -0.69298 -0.67671 -0.66266 -0.65222 -0.62943 -0.61757 -0.60026 -0.58139 -0.56886 -0.55923 -0.47855 -0.47591 -0.14291 -0.09856 -0.08131 -0.06390 -0.04956 -0.03507 -0.03401 -0.02546 -0.01434 -0.00066 0.00178 0.00954 0.01684 0.02868 0.03052 0.03879 0.04703 0.05174 0.06738 0.07109 0.07652 0.08416 0.08794 0.08871 0.09497 0.10095 0.10913 0.11955 0.12088 0.12325 0.12866 0.14206 0.14384 0.15190 0.15610 0.16354 0.16725 0.17446 0.17654 0.18129 0.18970 0.19449 0.19747 0.19973 0.21035 0.21294 0.21985 0.22769 0.22932 0.24597 0.24879 0.25963 0.26801 0.28013 0.28618 0.29359 0.30806 0.32958 0.34337 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