Gaussian 09 GINC-KIMIK2144 EGARCIAP opt freq calcfc EM64L-G09RevD.01 29-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=(calcfc,maxstep=9) freq=noraman wb97xd 6-31+g(d,p)nosymm scf=(xqc,maxcyc=1024) 106.059 1 1 AuxInfo=1/0/N:1;6;9;12;17;2;3;16;4;5;7;8;10;11;13;14;15;18;19;20/rA:20nC0N0O0H0H0C0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5051,.1693,.0979;1.0938,1.273,.3214;2.6649,1.1537,-.1871;2.7563,1.8836,-.826;3.1764,1.4008,.6046;-.9262,.2873,.5893;-1.0531,-.4626,1.3777;-1.1051,1.2709,1.0308;1.0032,-1.0981,-.5342;.5237,-1.155,-1.5201;2.0772,-1.0297,-.704;.6597,-2.3495,.2857;-.4174,-2.5122,.3655;1.0892,-3.2206,-.2117;1.0819,-2.2958,1.2921;-1.8728,.0585,-.4577;-3.1762,.5668,-.1455;-3.1421,1.653,-.0075;-3.7986,.3229,-1.0037;-3.5745,.0805,.7517; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32715.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,maxstep=9) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=( 1/8=9,10=4,14=-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=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/8=9,10=4,14=-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 1/8=9,14=-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 calcfc 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 12 1 1 12 1 1 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 1 0 0 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 1 1 1 2 3 3 6 6 6 9 9 9 12 12 12 16 17 17 17 2 6 9 3 4 5 7 8 16 10 11 12 13 14 15 17 18 19 20 1.2706 1.5179 1.5013 1.6557 0.9743 0.9744 1.0954 1.0929 1.43 1.0978 1.0895 1.535 1.0922 1.0912 1.0927 1.4334 1.0955 1.0878 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 9 9 9 13 13 14 6 16 16 16 18 18 19 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 16 17 17 17 17 17 17 6 9 9 3 4 5 5 7 8 16 8 16 16 10 11 12 11 12 12 13 14 15 14 15 15 17 18 19 20 19 20 20 108.2014 130.8134 120.9842 108.8478 103.6756 103.3143 107.0717 106.8021 110.8031 112.0052 107.8469 109.9194 109.3525 106.0763 109.8607 112.8984 107.0867 109.8609 110.7931 112.4059 108.6168 111.4364 107.6045 108.7324 107.8742 112.6896 110.5342 105.6004 110.5829 109.8499 110.382 109.786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D27 D28 D29 D30 D31 D32 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 7 8 1 1 1 10 10 10 11 11 11 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 9 9 9 9 9 9 9 16 16 16 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 3 3 7 8 16 7 8 16 10 11 12 10 11 12 4 5 5 17 17 17 13 14 15 13 14 15 13 14 15 18 19 20 179.1027 -1.2559 -118.3192 -1.1133 121.2905 61.9974 179.2033 -58.3929 -107.9677 7.4499 131.6653 71.6349 -172.9475 -48.7321 123.1172 -125.2868 108.8238 -161.45 79.9907 -38.2238 63.4683 -177.5789 -58.88 -54.7084 64.2444 -177.0567 -172.8292 -53.8764 64.8225 61.9081 -179.3381 -60.6347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 93 120 0.10000e-02 0.10000e-05 F 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 2.62D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Berny optimization. local minimum Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00287 0.00292 0.00349 0.00564 0.00675 0.01821 0.02837 0.03623 0.04288 0.04354 0.04662 0.04727 0.04783 0.05927 0.07080 0.07803 0.08688 0.08778 0.09750 0.10860 0.11345 0.11533 0.12584 0.13535 0.13912 0.14845 0.16848 0.17722 0.18196 0.18857 0.18972 0.21037 0.22512 0.23751 0.28950 0.29670 0.32678 0.33466 0.33847 0.34002 0.34172 0.34350 0.34875 0.35234 0.35545 0.35614 0.35877 0.37338 0.41649 0.46390 0.51011 0.51481 0.73970 -1.10210557e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.39000 2.89730 2.82709 3.15302 1.84046 1.84005 2.08434 2.07646 2.62262 2.07197 2.05911 2.90129 2.06283 2.06224 2.06540 2.69512 2.07128 2.05706 2.07165 1.88966 2.31398 2.07937 1.89249 1.81074 1.79876 1.87041 1.85031 1.93402 1.84506 1.88820 1.97031 1.97225 1.83030 1.91770 1.96192 1.89615 1.90984 1.94358 1.94557 1.89428 1.95146 1.88009 1.90766 1.88227 1.97394 1.93226 1.85389 1.93267 1.91318 1.91719 1.91366 3.10560 -0.05696 -1.90118 0.14363 2.28629 1.25808 -2.98030 -0.83764 -1.97850 0.05644 2.23130 1.14031 -3.10794 -0.93308 2.08004 -2.25475 1.89556 -3.04997 1.21804 -0.93185 1.11447 -3.10084 -1.02675 -0.91164 1.15623 -3.05286 -3.00818 -0.94031 1.13379 1.06732 -3.14009 -1.06352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 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 -0.00002 0.00004 0.00000 0.00015 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00024 -0.00021 -0.00023 -0.00027 -0.00024 -0.00026 -0.00013 -0.00015 -0.00004 0.00008 0.00010 0.00008 0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00007 0.00001 -0.00003 0.00000 -0.00012 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 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00021 0.00024 0.00021 0.00022 0.00024 0.00022 -0.00019 -0.00019 -0.00020 -0.00019 -0.00019 -0.00020 0.00025 0.00026 0.00005 0.00004 0.00003 0.00003 -0.00013 -0.00012 -0.00013 -0.00014 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00004 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00015 0.00017 0.00016 0.00018 0.00020 0.00018 -0.00043 -0.00040 -0.00043 -0.00046 -0.00043 -0.00046 0.00011 0.00012 0.00001 0.00012 0.00013 0.00011 -0.00011 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 -0.00013 -0.00012 -0.00013 -0.00010 -0.00010 -0.00010 2.38999 2.89731 2.82709 3.15305 1.84046 1.84005 2.08433 2.07645 2.62263 2.07197 2.05910 2.90130 2.06282 2.06224 2.06539 2.69511 2.07127 2.05706 2.07165 1.88968 2.31400 2.07933 1.89250 1.81074 1.79877 1.87041 1.85032 1.93402 1.84504 1.88821 1.97031 1.97225 1.83030 1.91771 1.96191 1.89618 1.90985 1.94356 1.94558 1.89427 1.95145 1.88009 1.90766 1.88228 1.97398 1.93227 1.85388 1.93268 1.91318 1.91718 1.91366 3.10561 -0.05697 -1.90103 0.14380 2.28645 1.25826 -2.98010 -0.83745 -1.97892 0.05604 2.23087 1.13985 -3.10837 -0.93354 2.08016 -2.25464 1.89557 -3.04985 1.21817 -0.93174 1.11436 -3.10095 -1.02686 -0.91175 1.15613 -3.05297 -3.00830 -0.94042 1.13366 1.06722 -3.14019 -1.06361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001450 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.767562e-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 1 1 1 2 3 3 6 6 6 9 9 9 12 12 12 16 17 17 17 2 6 9 3 4 5 7 8 16 10 11 12 13 14 15 17 18 19 20 1.2647 1.5332 1.496 1.6685 0.9739 0.9737 1.103 1.0988 1.3878 1.0964 1.0896 1.5353 1.0916 1.0913 1.093 1.4262 1.0961 1.0885 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 9 9 9 13 13 14 6 16 16 16 18 18 19 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 16 17 17 17 17 17 17 6 9 9 3 4 5 5 7 8 16 8 16 16 10 11 12 11 12 12 13 14 15 14 15 15 17 18 19 20 19 20 20 108.2695 132.5815 119.139 108.4319 103.748 103.0612 107.1666 106.0151 110.811 105.7144 108.1857 112.8903 113.0014 104.8686 109.8761 112.4096 108.6417 109.4259 111.3589 111.4731 108.5342 111.8105 107.721 109.3009 107.8464 113.0983 110.7104 106.2198 110.7339 109.6172 109.847 109.6448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D26 D27 D28 D29 D30 D31 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 7 8 1 1 1 10 10 10 11 11 11 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 9 9 9 9 9 9 9 16 16 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 16 16 16 12 12 12 12 12 12 12 12 12 17 17 3 3 7 8 16 7 8 16 10 11 12 10 11 12 4 5 5 17 17 17 13 14 15 13 14 15 13 14 15 18 19 177.9375 -3.2633 -108.9296 8.2293 130.9946 72.0827 -170.7584 -47.9931 -113.3595 3.2337 127.8441 65.3349 -178.0719 -53.4614 119.1775 -129.1878 108.6076 -174.7502 69.7887 -53.3913 63.8546 -177.6651 -58.8282 -52.233 66.2473 -174.9158 -172.3558 -53.8755 64.9614 61.1528 -179.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0100830472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:1;6;9;12;17;2;3;16;4;5;7;8;10;11;13;14;15;18;19;20/rA:20nC0N0O0H0H0C0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5051,.1693,.0979;1.0938,1.273,.3214;2.6649,1.1537,-.1871;2.7563,1.8836,-.826;3.1764,1.4008,.6046;-.9262,.2873,.5893;-1.0531,-.4626,1.3777;-1.1051,1.2709,1.0308;1.0032,-1.0981,-.5342;.5237,-1.155,-1.5201;2.0772,-1.0297,-.704;.6597,-2.3494,.2857;-.4174,-2.5122,.3655;1.0892,-3.2206,-.2117;1.0819,-2.2958,1.2921;-1.8728,.0585,-.4577;-3.1762,.5668,-.1455;-3.1421,1.653,-.0075;-3.7986,.3229,-1.0037;-3.5745,.0805,.7516; 0.000000 1.270649 0.000000 2.390665 1.655723 0.000000 2.976624 2.110311 0.974282 0.000000 2.984855 2.105689 0.974391 1.567179 0.000000 1.517883 2.263494 3.774871 4.255816 4.251020 0.000000 2.113115 2.955847 4.345690 4.987238 4.686019 1.095442 0.000000 2.162547 2.310475 3.963630 4.328237 4.304623 1.092862 1.768655 0.000000 1.501294 2.522313 2.820019 3.471168 3.502036 2.627566 2.878790 3.536416 0.000000 2.090879 3.100121 3.419304 3.833934 4.252413 2.938044 3.370885 3.878786 1.097781 0.000000 2.133626 2.705749 2.319500 2.993921 2.971249 3.525311 3.801850 4.292996 1.089528 1.759274 0.000000 2.530485 3.648498 4.064086 4.852873 4.527709 3.091869 2.772394 4.095926 1.534976 2.169386 2.174996 0.000000 2.848348 4.075900 4.821307 5.551115 5.318295 2.854182 2.372680 3.902261 2.197064 2.506606 3.092647 1.092196 0.000000 3.453726 4.525034 4.649513 5.404545 5.136164 4.124133 3.836892 5.150916 2.148556 2.509646 2.453224 1.091201 1.761966 0.000000 2.799259 3.698459 4.073482 4.975669 4.304031 3.346476 2.815371 4.192008 2.185427 3.085704 2.564759 1.092691 1.775783 1.765396 0.000000 2.444475 3.298880 4.675923 4.989557 5.331523 1.430000 2.076605 2.067607 3.100832 2.888724 4.104640 3.572774 3.066704 4.425654 4.163589 0.000000 3.710699 4.353093 5.870735 6.114904 6.450895 2.383468 2.808480 2.483743 4.515591 4.306242 5.519040 4.837857 4.165678 5.704588 5.328545 1.433411 0.000000 3.938874 4.265603 5.831280 5.959440 6.353106 2.670557 3.280040 2.318068 5.002991 4.859176 5.909683 5.528087 4.991270 6.457378 5.926639 2.087194 1.095493 0.000000 4.445092 5.156915 6.567710 6.740520 7.238738 3.284812 3.718311 3.506104 5.029629 4.597134 6.036991 5.355434 4.620110 6.088851 5.995685 2.019063 1.087794 1.786808 0.000000 4.132634 4.837368 6.400336 6.769040 6.880409 2.661389 2.654153 2.755556 4.898784 4.845929 5.940885 4.904120 4.103537 5.794414 5.255631 2.087788 1.095486 1.798924 1.786102 0.000000 2.6732957 1.1820047 0.8905872 -10.48519 -10.46629 -10.44134 -1.43887 -1.28659 -1.23336 -1.05108 -0.99438 -0.92034 -0.90554 -0.89939 -0.84100 -0.78126 -0.77338 -0.73332 -0.71309 -0.70277 -0.68462 -0.65349 -0.63865 -0.62843 -0.61479 -0.60219 -0.58874 -0.58511 -0.55270 -0.49190 -0.17950 -0.14007 -0.09816 -0.04278 -0.03458 -0.03016 -0.01482 -0.00842 -0.00509 0.00041 0.00888 0.01335 0.02809 0.03540 0.03871 0.04409 0.04887 0.05374 0.06789 0.07135 0.07985 0.09033 0.09282 0.10366 0.10998 0.11350 0.11890 0.13486 0.14323 0.15013 0.15488 0.16383 0.16786 0.17098 0.17766 0.19802 0.20373 0.21133 0.21494 0.22843 0.23487 0.24705 0.25087 0.25386 0.27242 0.28907 0.29049 0.31593 0.33850 0.34502 0.36918 0.42565 0.53697 0.57129 0.57819 0.59726 0.60273 0.62713 0.63995 0.64897 0.67066 0.68287 0.71005 0.72542 0.75397 0.76515 0.80158 0.82711 0.85692 0.87324 0.88718 0.90409 0.91083 0.91700 0.93086 0.93770 0.95767 0.97750 0.98979 1.01660 1.02348 1.04033 1.05006 1.05841 1.08349 1.10320 1.14417 1.17892 1.20966 1.21383 1.23996 1.26714 1.30365 1.32533 1.36900 1.37950 1.41105 1.44317 1.46402 1.49414 1.52708 1.54100 1.55683 1.61233 1.64856 1.67159 1.71026 1.73073 1.77125 1.81433 1.83551 1.85119 1.87767 1.90938 1.93421 1.94687 1.98030 1.99958 2.00078 2.03502 2.04142 2.05179 2.07062 2.08421 2.08810 2.10333 2.11245 2.11974 2.16606 2.19888 2.24496 2.27291 2.30467 2.33323 2.36614 2.39331 2.42381 2.48130 2.48898 2.54069 2.55002 2.55811 2.57397 2.59707 2.62014 2.63786 2.64763 2.69080 2.70552 2.74638 2.77045 2.79599 2.82381 2.83669 2.84569 2.86502 2.89568 2.92509 2.97027 3.01089 3.21328 3.21828 3.24175 3.25997 3.28964 3.36634 3.37848 3.39179 3.41760 3.43896 3.45191 3.49079 3.98017 4.18904 4.24284 4.34744 4.43063 4.50228 4.55588 4.61762 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 C H H C H H C H H H O C H H H -0.227470 -0.078864 -0.367925 0.459039 0.454533 -0.022545 0.198601 0.184746 -0.085272 0.246650 0.196482 -0.542419 0.198075 0.210585 0.183968 -0.322018 -0.203862 0.159694 0.195533 0.162469 1.00000 5.9567 2.7802 0.7347 6.6145 -12.4346 -35.5423 -44.3771 9.2697 -2.4608 -1.2350 18.3501 -4.7576 -13.5924 9.2697 -2.4608 -1.2350 48.5277 9.2995 -3.7623 30.4995 52.9789 0.8046 9.1069 4.0513 -6.0344 -2.2502 -635.7690 -428.2349 -113.5499 137.5287 28.9120 50.3921 -8.6940 -1.8721 -3.4133 -160.2490 -161.4078 -92.2331 -6.9015 -15.0551 18.3250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:1;6;9;12;17;2;3;16;4;5;7;8;10;11;13;14;15;18;19;20/rA:20nC0N0O0H0H0C0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5351,.2571,.1191;1.1974,1.3009,.3863;2.7718,1.0695,-.1152;2.9093,1.7705,-.7771;3.2914,1.3116,.672;-.8978,.4537,.628;-1.005,-.2128,1.5003;-1.0538,1.4877,.9653;.8924,-1.018,-.5769;.2992,-1.0111,-1.4989;1.9492,-1.0115,-.8425;.5321,-2.2586,.2528;-.5458,-2.3375,.4061;.856,-3.1466,-.2924;1.0359,-2.2587,1.2228;-1.7241,.0973,-.4285;-3.1051,.3354,-.1637;-3.287,1.401,.0171;-3.6446,.0185,-1.0545;-3.4416,-.2513,.6991; 0.000000 1.264731 0.000000 2.391204 1.668506 0.000000 2.954763 2.122456 0.973928 0.000000 3.002416 2.113372 0.973713 1.567307 0.000000 1.533185 2.272871 3.794404 4.266428 4.276286 0.000000 2.121399 2.895345 4.303332 4.943920 4.633443 1.102983 0.000000 2.180629 2.332014 3.997288 4.338537 4.358655 1.098814 1.783388 0.000000 1.496033 2.529460 2.846549 3.447284 3.569498 2.611993 2.926288 3.527777 0.000000 2.069327 3.115491 3.515311 3.882146 4.365837 2.846427 3.366493 3.761301 1.096440 0.000000 2.129285 2.724421 2.352914 2.943750 3.080876 3.523399 3.854071 4.304956 1.089632 1.775741 0.000000 2.519223 3.623552 4.028318 4.790105 4.531519 3.088938 2.846718 4.130076 1.535297 2.163110 2.182432 0.000000 2.825365 4.034486 4.783894 5.496673 5.301875 2.822030 2.433568 3.899134 2.185343 2.470310 3.089038 1.091601 0.000000 3.443532 4.511961 4.634337 5.350613 5.170711 4.109168 3.909519 5.167867 2.147835 2.515197 2.460969 1.091288 1.762865 0.000000 2.792543 3.660144 3.985012 4.872769 4.258793 3.383772 2.903100 4.297576 2.190569 3.083326 2.579757 1.092960 1.781811 1.765372 0.000000 2.330090 3.263077 4.610484 4.938579 5.276373 1.387828 2.081698 2.079720 2.848211 2.543239 3.859247 3.332415 2.830814 4.147161 3.986898 0.000000 3.651997 4.443681 5.922809 6.213640 6.524255 2.347999 2.734871 2.609629 4.240625 3.896822 5.274536 4.486812 3.744223 5.275580 5.079328 1.426193 0.000000 3.990935 4.500730 6.069387 6.257987 6.611513 2.641831 3.164144 2.427702 4.865468 4.580164 5.829003 5.294726 4.652148 6.159721 5.790953 2.083517 1.096072 0.000000 4.347845 5.212012 6.569400 6.789695 7.263579 3.250387 3.680664 3.598603 4.678363 4.100121 5.691735 4.933451 4.157728 5.554679 5.681416 2.021449 1.088550 1.785346 0.000000 4.050752 4.901746 6.404200 6.826475 6.911971 2.640627 2.565140 2.965827 4.582549 4.404783 5.658161 4.474214 3.581043 5.275957 4.934749 2.083959 1.096272 1.794182 1.785813 0.000000 2.8796535 1.1935013 0.9216875 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 20 MxSgA2= 20. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 3.01D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 20 MxSgA2= 20. 1 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=514626865. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 9.14D-15 1.59D-09 XBig12= 1.19D-01 8.87D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.14D-15 1.59D-09 XBig12= 1.66D-02 5.05D-02. 57 vectors produced by pass 2 Test12= 9.14D-15 1.59D-09 XBig12= 5.60D-04 3.77D-03. 57 vectors produced by pass 3 Test12= 9.14D-15 1.59D-09 XBig12= 6.70D-06 3.93D-04. 57 vectors produced by pass 4 Test12= 9.14D-15 1.59D-09 XBig12= 4.62D-08 2.82D-05. 57 vectors produced by pass 5 Test12= 9.14D-15 1.59D-09 XBig12= 2.27D-10 1.99D-06. 46 vectors produced by pass 6 Test12= 9.14D-15 1.59D-09 XBig12= 1.06D-12 1.54D-07. 15 vectors produced by pass 7 Test12= 9.14D-15 1.59D-09 XBig12= 1.51D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 403 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 90.923 8.651 79.342 -1.286 2.557 67.926 2.34356448e+00 1.09382134e+00 2.89064992e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 7 8 1 1 6 1 1 6 1 1 6 1 1 1 8 6 1 1 1 0.004024434 -0.001082758 -0.010583335 -0.004736612 -0.001603374 -0.000174005 0.000879095 -0.000629040 0.001666208 -0.000680011 -0.000034089 -0.000263650 0.000181817 -0.000067921 -0.000273997 -0.030888492 0.001083081 -0.006301709 0.002529328 -0.001809377 0.003367401 0.003600690 0.003154588 0.002474312 -0.001299769 -0.000600929 -0.001044610 -0.002050443 0.000724720 0.001174261 0.000132634 0.000620734 0.000542452 -0.001057184 0.000075023 0.000626149 0.000025791 0.000873512 -0.001036213 0.000227848 0.000099779 -0.000022366 0.000551025 -0.000211856 0.000267335 0.023773635 0.001370354 0.009142333 0.006707232 -0.002774206 0.000303903 -0.000551388 0.000309451 0.000363220 -0.000552368 -0.000087370 -0.000312133 -0.000817262 0.000589678 0.000084443 0.030888492 0.005661572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -402.492881194647 -402.492882146066 -0.000000951419 -402.492882201392 -0.000000055327 -402.492882203482 -0.000000002090 -402.492882204554 -0.000000001071 -402.492882204599 -0.000000000045 -402.492882204600 -0.000000000001 -402.492882204619 -0.000000000019 -402.492882205 8 3.988527589619e+02 -1.728846755594e+03 5.264966859225e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=514777592. IVT= 157238 IEndB= 157238 NGot= 2952790016 MDV= 2442844117 LenX= 2442844117 LenY= 2442798732 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT4204.500S 2024-12-29T10:33:25.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 16 17 C N O C C C O C -0.227470 -0.078864 0.545647 0.360802 0.357861 0.050210 -0.322018 0.313834 1.00000 -10.48229 -10.46954 -10.44032 -1.43236 -1.30635 -1.23201 -1.05042 -0.99515 -0.91554 -0.90349 -0.90054 -0.83712 -0.77821 -0.77045 -0.73927 -0.71796 -0.70800 -0.68333 -0.65588 -0.63753 -0.62457 -0.61847 -0.59863 -0.58728 -0.58449 -0.55939 -0.49771 -0.17985 -0.13213 -0.09603 -0.04298 -0.03458 -0.02981 -0.01481 -0.00835 -0.00404 0.00022 0.00969 0.01401 0.02888 0.03506 0.03567 0.04354 0.04672 0.05558 0.07006 0.07316 0.08060 0.08977 0.09776 0.10004 0.10902 0.11686 0.12188 0.13426 0.14598 0.15357 0.15563 0.16265 0.17119 0.17404 0.18206 0.19572 0.20466 0.21316 0.21585 0.22345 0.23653 0.24998 0.25491 0.26171 0.27178 0.28124 0.28764 0.31021 0.34197 0.35434 0.38279 0.43823 0.54025 0.57184 0.58293 0.60054 0.61169 0.61592 0.63870 0.65070 0.67932 0.69027 0.71111 0.73679 0.75911 0.77657 0.80638 0.82940 0.85465 0.87122 0.89129 0.90287 0.91829 0.92622 0.93280 0.93546 0.95504 0.99187 0.99578 1.02495 1.02843 1.03404 1.05083 1.06616 1.07752 1.10631 1.15189 1.16797 1.20041 1.21262 1.24601 1.27225 1.30621 1.33902 1.36588 1.39171 1.40196 1.44526 1.47652 1.48301 1.52754 1.55528 1.57604 1.62364 1.66787 1.67202 1.72657 1.74650 1.78953 1.81280 1.84023 1.84733 1.86959 1.92674 1.93520 1.94175 1.98628 1.99702 2.00777 2.03815 2.04682 2.05029 2.07459 2.08002 2.08566 2.10873 2.11715 2.12491 2.16192 2.21890 2.26654 2.28428 2.30955 2.34048 2.37580 2.40588 2.44783 2.48970 2.50592 2.52557 2.55478 2.55803 2.57064 2.60375 2.62018 2.64362 2.66364 2.67851 2.71192 2.74151 2.76055 2.79078 2.82012 2.83548 2.85099 2.87213 2.89274 2.94743 2.99877 3.02401 3.21475 3.22031 3.23965 3.25421 3.29353 3.36840 3.37507 3.38505 3.42428 3.43262 3.45290 3.49155 3.99392 4.20832 4.26355 4.35289 4.43004 4.52001 4.55418 4.63864 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 C H H C H H C H H H O C H H H -0.222049 -0.081356 -0.382887 0.457422 0.453376 0.005519 0.194600 0.189992 -0.093149 0.248256 0.195356 -0.531152 0.197202 0.209889 0.183034 -0.328228 -0.213547 0.162963 0.193234 0.161525 1.00000 2.23992559e+00 9.95323450e-01 2.79479407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6933 2.5299 0.7104 6.2705 -10.7463 -37.1506 -44.1239 10.0949 -1.7540 -0.5639 19.9273 -6.4770 -13.4503 10.0949 -1.7540 -0.5639 55.4374 5.4675 -5.2625 25.6108 50.1634 0.3661 7.9732 2.8818 -5.8820 -2.9320 -584.9492 -408.0966 -117.3888 133.0239 29.1181 18.1939 -13.9481 -3.3891 -11.2389 -157.4698 -155.4805 -88.8597 -6.9023 -14.8902 9.8952 0 -402.4928822 4.232E-9 3.722E-6 14.8154487,-4.8154984,-9.9999503,7.5052796,-1.3040402,-0.419232 C01 [X(C5H12N1O2)] 2.1856187 0.9715434 0.2524879 0.000001812 0.000001911 0.000002393 -0.000001686 -0.000002099 0.000002177 0.000000203 0.000005919 0.000001470 -0.000002690 0.000005995 0.000002883 -0.000000887 0.000001851 0.000001097 0.000000688 -0.000001627 0.000006125 0.000002391 -0.000004597 0.000000560 -0.000000850 -0.000004304 0.000004816 -0.000003048 0.000004035 -0.000002625 -0.000001810 0.000005430 -0.000003161 -0.000001245 0.000003883 -0.000004003 0.000002036 -0.000002871 -0.000006469 0.000004062 -0.000000715 -0.000005294 0.000003480 0.000002265 -0.000009931 0.000004782 -0.000002178 -0.000008798 -0.000001718 0.000000166 0.000001779 -0.000000637 -0.000003928 0.000001292 -0.000002641 -0.000003986 0.000008760 -0.000001741 -0.000000545 0.000004488 -0.000000503 -0.000004606 0.000002442 106.059 AuxInfo=1/0/N:1;6;9;12;17;2;3;16;4;5;7;8;10;11;13;14;15;18;19;20/rA:20nC0N0O0H0H0C0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5351,.2571,.1191;1.1974,1.3009,.3863;2.7718,1.0694,-.1152;2.9093,1.7705,-.7771;3.2914,1.3116,.672;-.8978,.4537,.628;-1.005,-.2128,1.5003;-1.0538,1.4877,.9653;.8924,-1.018,-.5769;.2992,-1.0111,-1.4989;1.9492,-1.0115,-.8425;.5321,-2.2586,.2528;-.5458,-2.3375,.4061;.856,-3.1466,-.2924;1.0359,-2.2587,1.2228;-1.7241,.0973,-.4285;-3.1051,.3354,-.1637;-3.287,1.401,.0171;-3.6446,.0185,-1.0545;-3.4416,-.2513,.6991; Gaussian 09 GINC-KIMIK2144 EGARCIAP opt freq calcfc 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 0 106.059 AuxInfo=1/0/N:1;6;9;12;17;2;3;16;4;5;7;8;10;11;13;14;15;18;19;20/rA:20nC0N0O0H0H0C0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5351,.2571,.1191;1.1974,1.3009,.3863;2.7718,1.0695,-.1152;2.9093,1.7705,-.7771;3.2914,1.3116,.672;-.8978,.4537,.628;-1.005,-.2128,1.5003;-1.0538,1.4877,.9653;.8924,-1.018,-.5769;.2992,-1.0111,-1.4989;1.9492,-1.0115,-.8425;.5321,-2.2586,.2528;-.5458,-2.3375,.4061;.856,-3.1466,-.2924;1.0359,-2.2587,1.2228;-1.7241,.0973,-.4285;-3.1051,.3354,-.1637;-3.287,1.401,.0171;-3.6446,.0185,-1.0545;-3.4416,-.2513,.6991; opt freq calcfc 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 12 1 1 12 1 1 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 1 0 0 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 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-32716.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 3 6 6 6 9 9 9 12 12 12 16 17 17 17 2 6 9 3 4 5 7 8 16 10 11 12 13 14 15 17 18 19 20 1.2647 1.5332 1.496 1.6685 0.9739 0.9737 1.103 1.0988 1.3878 1.0964 1.0896 1.5353 1.0916 1.0913 1.093 1.4262 1.0961 1.0885 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 9 9 9 13 13 14 6 16 16 16 18 18 19 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 16 17 17 17 17 17 17 6 9 9 3 4 5 5 7 8 16 8 16 16 10 11 12 11 12 12 13 14 15 14 15 15 17 18 19 20 19 20 20 108.2695 132.5815 119.139 108.4319 103.748 103.0612 107.1666 106.0151 110.811 105.7144 108.1857 112.8903 113.0014 104.8686 109.8761 112.4096 108.6417 109.4259 111.3589 111.4731 108.5342 111.8105 107.721 109.3009 107.8464 113.0983 110.7104 106.2198 110.7339 109.6172 109.847 109.6448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D27 D28 D29 D30 D31 D32 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 7 8 1 1 1 10 10 10 11 11 11 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 9 9 9 9 9 9 9 16 16 16 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 3 3 7 8 16 7 8 16 10 11 12 10 11 12 4 5 5 17 17 17 13 14 15 13 14 15 13 14 15 18 19 20 177.9375 -3.2633 -108.9296 8.2293 130.9946 72.0827 -170.7584 -47.9931 -113.3595 3.2337 127.8441 65.3349 -178.0719 -53.4614 119.1775 -129.1878 108.6076 -174.7502 69.7887 -53.3913 63.8546 -177.6651 -58.8282 -52.233 66.2473 -174.9158 -172.3558 -53.8755 64.9614 61.1528 -179.914 -60.935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 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. 0.00207 0.00262 0.00290 0.00377 0.00531 0.00630 0.01878 0.02731 0.03583 0.04279 0.04367 0.04603 0.04685 0.04852 0.05993 0.07501 0.07749 0.08670 0.08790 0.09614 0.10603 0.11349 0.11487 0.12593 0.13774 0.13817 0.14680 0.16885 0.17750 0.18283 0.18995 0.19394 0.21875 0.22334 0.23282 0.28958 0.29749 0.32121 0.33063 0.33317 0.33706 0.33904 0.34495 0.34911 0.35205 0.35392 0.35569 0.35887 0.38641 0.44428 0.45128 0.51131 0.51654 0.74875 Angle between quadratic step and forces= 74.52 degrees. 1 2 0.00030750 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.39000 2.89730 2.82709 3.15302 1.84046 1.84005 2.08434 2.07646 2.62262 2.07197 2.05911 2.90129 2.06283 2.06224 2.06540 2.69512 2.07128 2.05706 2.07165 1.88966 2.31398 2.07937 1.89249 1.81074 1.79876 1.87041 1.85031 1.93402 1.84506 1.88820 1.97031 1.97225 1.83030 1.91770 1.96192 1.89615 1.90984 1.94358 1.94557 1.89428 1.95146 1.88009 1.90766 1.88227 1.97394 1.93226 1.85389 1.93267 1.91318 1.91719 1.91366 3.10560 -0.05696 -1.90118 0.14363 2.28629 1.25808 -2.98030 -0.83764 -1.97850 0.05644 2.23130 1.14031 -3.10794 -0.93308 2.08004 -2.25475 1.89556 -3.04997 1.21804 -0.93185 1.11447 -3.10084 -1.02675 -0.91164 1.15623 -3.05286 -3.00818 -0.94031 1.13379 1.06732 -3.14009 -1.06352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 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 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00017 0.00018 0.00017 0.00018 0.00019 0.00018 -0.00043 -0.00041 -0.00043 -0.00045 -0.00042 -0.00045 0.00011 0.00011 0.00001 0.00004 0.00004 0.00003 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00013 -0.00014 -0.00014 -0.00014 -0.00008 -0.00007 -0.00007 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 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 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00017 0.00018 0.00017 0.00018 0.00019 0.00018 -0.00043 -0.00041 -0.00043 -0.00045 -0.00042 -0.00045 0.00011 0.00011 0.00001 0.00004 0.00004 0.00003 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00013 -0.00014 -0.00014 -0.00014 -0.00008 -0.00007 -0.00007 2.38999 2.89732 2.82709 3.15303 1.84046 1.84005 2.08433 2.07645 2.62262 2.07197 2.05910 2.90130 2.06282 2.06224 2.06539 2.69511 2.07127 2.05706 2.07165 1.88967 2.31399 2.07934 1.89251 1.81074 1.79876 1.87041 1.85032 1.93401 1.84505 1.88821 1.97032 1.97224 1.83030 1.91770 1.96192 1.89618 1.90984 1.94356 1.94558 1.89427 1.95145 1.88009 1.90766 1.88228 1.97398 1.93227 1.85388 1.93268 1.91318 1.91718 1.91366 3.10559 -0.05697 -1.90101 0.14381 2.28645 1.25826 -2.98010 -0.83746 -1.97893 0.05603 2.23087 1.13986 -3.10836 -0.93352 2.08015 -2.25464 1.89556 -3.04992 1.21808 -0.93183 1.11434 -3.10097 -1.02688 -0.91176 1.15611 -3.05298 -3.00832 -0.94044 1.13365 1.06724 -3.14016 -1.06359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001401 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.212471e-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 1 1 1 2 3 3 6 6 6 9 9 9 12 12 12 16 17 17 17 2 6 9 3 4 5 7 8 16 10 11 12 13 14 15 17 18 19 20 1.2647 1.5332 1.496 1.6685 0.9739 0.9737 1.103 1.0988 1.3878 1.0964 1.0896 1.5353 1.0916 1.0913 1.093 1.4262 1.0961 1.0885 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 9 9 9 13 13 14 6 16 16 16 18 18 19 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 16 17 17 17 17 17 17 6 9 9 3 4 5 5 7 8 16 8 16 16 10 11 12 11 12 12 13 14 15 14 15 15 17 18 19 20 19 20 20 108.2695 132.5815 119.139 108.4319 103.748 103.0612 107.1666 106.0151 110.811 105.7144 108.1857 112.8903 113.0014 104.8686 109.8761 112.4096 108.6417 109.4259 111.3589 111.4731 108.5342 111.8105 107.721 109.3009 107.8464 113.0983 110.7104 106.2198 110.7339 109.6172 109.847 109.6448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D26 D27 D28 D29 D30 D31 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 7 8 1 1 1 10 10 10 11 11 11 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 9 9 9 9 9 9 9 16 16 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 16 16 16 12 12 12 12 12 12 12 12 12 17 17 3 3 7 8 16 7 8 16 10 11 12 10 11 12 4 5 5 17 17 17 13 14 15 13 14 15 13 14 15 18 19 177.9375 -3.2633 -108.9296 8.2293 130.9946 72.0827 -170.7584 -47.9931 -113.3595 3.2337 127.8441 65.3349 -178.0719 -53.4614 119.1775 -129.1878 108.6076 -174.7502 69.7887 -53.3913 63.8546 -177.6651 -58.8282 -52.233 66.2473 -174.9158 -172.3558 -53.8755 64.9614 61.1528 -179.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0102899946 0.000000 1.264731 0.000000 2.391204 1.668506 0.000000 2.954763 2.122456 0.973928 0.000000 3.002416 2.113372 0.973713 1.567307 0.000000 1.533185 2.272871 3.794404 4.266428 4.276286 0.000000 2.121399 2.895345 4.303332 4.943920 4.633443 1.102983 0.000000 2.180629 2.332014 3.997288 4.338537 4.358655 1.098814 1.783388 0.000000 1.496033 2.529460 2.846549 3.447284 3.569498 2.611993 2.926288 3.527777 0.000000 2.069327 3.115491 3.515311 3.882146 4.365837 2.846427 3.366493 3.761301 1.096440 0.000000 2.129285 2.724421 2.352914 2.943750 3.080876 3.523399 3.854071 4.304956 1.089632 1.775741 0.000000 2.519223 3.623552 4.028318 4.790105 4.531519 3.088938 2.846718 4.130076 1.535297 2.163110 2.182432 0.000000 2.825365 4.034486 4.783894 5.496673 5.301875 2.822030 2.433568 3.899134 2.185343 2.470310 3.089038 1.091601 0.000000 3.443532 4.511961 4.634337 5.350613 5.170711 4.109168 3.909519 5.167867 2.147835 2.515197 2.460969 1.091288 1.762865 0.000000 2.792543 3.660144 3.985012 4.872769 4.258793 3.383772 2.903100 4.297576 2.190569 3.083326 2.579757 1.092960 1.781811 1.765372 0.000000 2.330090 3.263077 4.610484 4.938579 5.276373 1.387828 2.081698 2.079720 2.848211 2.543239 3.859247 3.332415 2.830814 4.147161 3.986898 0.000000 3.651997 4.443681 5.922809 6.213640 6.524255 2.347999 2.734871 2.609629 4.240625 3.896822 5.274536 4.486812 3.744223 5.275580 5.079328 1.426193 0.000000 3.990935 4.500730 6.069387 6.257987 6.611513 2.641831 3.164144 2.427702 4.865468 4.580164 5.829003 5.294726 4.652148 6.159721 5.790953 2.083517 1.096072 0.000000 4.347845 5.212012 6.569400 6.789695 7.263579 3.250387 3.680664 3.598603 4.678363 4.100121 5.691735 4.933451 4.157728 5.554679 5.681416 2.021449 1.088550 1.785346 0.000000 4.050752 4.901746 6.404200 6.826475 6.911971 2.640627 2.565140 2.965827 4.582549 4.404783 5.658161 4.474214 3.581043 5.275957 4.934749 2.083959 1.096272 1.794182 1.785813 0.000000 2.8796535 1.1935013 0.9216875 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 3.01D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -402.492882204607 -402.492882205 1 3.988527583464e+02 -1.728846755800e+03 5.264966867442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=514777592. IVT= 157238 IEndB= 157238 NGot= 2952790016 MDV= 2442844117 LenX= 2442844117 LenY= 2442798732 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=514626865. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.14D-15 1.59D-09 XBig12= 3.63D+01 2.07D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.14D-15 1.59D-09 XBig12= 3.29D+00 4.24D-01. 60 vectors produced by pass 2 Test12= 9.14D-15 1.59D-09 XBig12= 9.57D-02 4.02D-02. 60 vectors produced by pass 3 Test12= 9.14D-15 1.59D-09 XBig12= 8.36D-04 4.09D-03. 60 vectors produced by pass 4 Test12= 9.14D-15 1.59D-09 XBig12= 5.08D-06 2.31D-04. 60 vectors produced by pass 5 Test12= 9.14D-15 1.59D-09 XBig12= 2.50D-08 1.69D-05. 46 vectors produced by pass 6 Test12= 9.14D-15 1.59D-09 XBig12= 1.16D-10 1.07D-06. 6 vectors produced by pass 7 Test12= 9.14D-15 1.59D-09 XBig12= 5.26D-13 7.83D-08. 4 vectors produced by pass 8 Test12= 9.14D-15 1.59D-09 XBig12= 7.73D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 416 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.954 7.678 74.513 -1.498 2.111 59.519 90.901 8.587 77.919 -1.214 3.388 68.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1672.700S 2024-12-29T10:35:45.000 -10.48229 -10.46954 -10.44032 -1.43236 -1.30635 -1.23201 -1.05042 -0.99515 -0.91554 -0.90349 -0.90054 -0.83712 -0.77821 -0.77045 -0.73927 -0.71796 -0.70800 -0.68333 -0.65588 -0.63753 -0.62457 -0.61847 -0.59863 -0.58728 -0.58449 -0.55939 -0.49771 -0.17985 -0.13213 -0.09603 -0.04298 -0.03458 -0.02981 -0.01481 -0.00835 -0.00404 0.00022 0.00969 0.01401 0.02888 0.03506 0.03567 0.04354 0.04672 0.05558 0.07006 0.07316 0.08060 0.08977 0.09776 0.10004 0.10902 0.11686 0.12188 0.13426 0.14598 0.15357 0.15563 0.16265 0.17119 0.17404 0.18206 0.19572 0.20466 0.21316 0.21585 0.22345 0.23653 0.24998 0.25491 0.26171 0.27178 0.28124 0.28764 0.31021 0.34197 0.35434 0.38279 0.43823 0.54025 0.57184 0.58293 0.60054 0.61169 0.61592 0.63870 0.65070 0.67932 0.69027 0.71111 0.73679 0.75911 0.77657 0.80638 0.82940 0.85465 0.87122 0.89129 0.90287 0.91829 0.92622 0.93280 0.93546 0.95504 0.99187 0.99578 1.02495 1.02843 1.03404 1.05083 1.06616 1.07752 1.10631 1.15189 1.16797 1.20041 1.21262 1.24601 1.27225 1.30621 1.33902 1.36588 1.39171 1.40196 1.44526 1.47652 1.48301 1.52754 1.55528 1.57604 1.62364 1.66787 1.67202 1.72657 1.74650 1.78953 1.81280 1.84023 1.84733 1.86959 1.92674 1.93520 1.94175 1.98628 1.99702 2.00777 2.03815 2.04682 2.05029 2.07459 2.08002 2.08566 2.10873 2.11715 2.12491 2.16192 2.21890 2.26654 2.28428 2.30955 2.34048 2.37580 2.40588 2.44783 2.48970 2.50592 2.52557 2.55478 2.55803 2.57064 2.60375 2.62018 2.64362 2.66364 2.67851 2.71192 2.74151 2.76055 2.79078 2.82012 2.83548 2.85099 2.87213 2.89274 2.94743 2.99877 3.02401 3.21475 3.22031 3.23965 3.25421 3.29353 3.36840 3.37507 3.38505 3.42428 3.43262 3.45290 3.49155 3.99392 4.20832 4.26355 4.35289 4.43004 4.52001 4.55418 4.63864 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 C H H C H H C H H H O C H H H -0.222049 -0.081356 -0.382887 0.457422 0.453376 0.005519 0.194600 0.189992 -0.093149 0.248256 0.195356 -0.531152 0.197201 0.209889 0.183034 -0.328228 -0.213547 0.162963 0.193234 0.161525 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 16 17 C N O C C C O C -0.222049 -0.081356 0.527911 0.390112 0.350463 0.058972 -0.328228 0.304175 1.00000 2.23992572e+00 9.95323415e-01 2.79479139e-01 9.49542480e+01 7.67799919e+00 7.45131969e+01 -1.49807309e+00 2.11123478e+00 5.95188910e+01 -22.2257 -10.5211 0.0003 0.0003 0.0010 11.2912 54.5769 76.8288 94.8643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.7066 76.4634 94.4775 149.5897 159.9877 216.8496 223.0222 260.4689 280.3824 303.3740 318.9728 382.4475 462.7683 589.9684 645.5400 775.0013 815.0683 880.4632 922.9292 994.8115 1009.4807 1012.8025 1078.4976 1103.8018 1181.4985 1188.7982 1211.4066 1244.7753 1257.1797 1302.0294 1355.3990 1416.0918 1437.8612 1477.8895 1487.3454 1500.0794 1508.2369 1512.6607 1520.1501 1528.5953 1643.7278 1714.8198 3005.8535 3044.4827 3071.4398 3087.6265 3093.8281 3123.3648 3172.9452 3180.3097 3191.4150 3204.6990 3724.5530 3828.4340 3.1512 2.3880 2.4058 2.5734 1.2018 1.4441 1.3687 2.4859 4.5516 3.2947 1.8515 3.1022 4.4853 3.4594 2.7896 2.5459 1.3679 1.3401 1.1988 1.6648 2.2015 3.0933 2.1761 1.7790 2.4641 1.2621 2.5414 1.7506 1.3831 1.2784 1.3296 1.3321 1.1965 1.0859 1.0899 1.0860 1.0519 1.0394 1.0830 1.0560 1.0840 8.7661 1.0610 1.0343 1.0999 1.0402 1.0608 1.1075 1.1018 1.1030 1.1022 1.1020 1.0439 1.0856 0.0054 0.0082 0.0127 0.0339 0.0181 0.0400 0.0401 0.0994 0.2108 0.1787 0.1110 0.2673 0.5659 0.7094 0.6849 0.9009 0.5354 0.6121 0.6016 0.9707 1.3218 1.8695 1.4913 1.2771 2.0267 1.0509 2.1973 1.5981 1.2879 1.2769 1.4392 1.5738 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