Gaussian 09 GINC-KIMIK2093 EGARCIAP ts EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 23 23 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 118.0697 1 1 AuxInfo=1/0/N:1;3;12;15;16;20;2;6;9;4;5;7;8;10;11;13;14;17;18;19;21;22;23/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2775,.3156,-.2565;.4731,1.0248,-.8586;-1.2249,.6572,-1.6132;-2.1085,1.0197,-1.0819;-.9088,1.4005,-2.3461;2.1141,.7273,.9808;2.8996,.2342,.6698;2.4485,1.5313,1.3879;4.2416,-.7672,.0748;4.8428,-.5111,-.6305;4.7339,-1.3564,.6539;-.7389,-.5119,.8832;-.9602,-1.5127,.4988;.1377,-.5549,1.5394;-1.9416,.1128,1.5497;-3.1498,-.4448,1.5336;-1.7621,1.0445,2.08;-3.9831,.0177,2.0514;-3.3457,-1.3894,1.032;-1.3416,-.7317,-2.2683;-.4019,-1.0008,-2.7037;-1.6109,-1.4544,-1.5265;-2.0929,-.705,-3.0296; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14449.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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 1/5=1,8=7,11=1,14=-1,18=20,26=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 ts 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 12 1 1 16 1 1 16 1 1 12 1 1 12 12 1 1 1 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 15 16 16 20 20 20 2 3 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 1.1953 1.6896 1.4821 2.4829 1.093 1.0906 1.54 0.9782 0.9612 2.4211 1.7771 0.9615 0.9617 1.0947 1.0958 1.5103 1.3308 1.087 1.0846 1.0873 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 12 16 15 15 18 3 3 3 21 21 22 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 15 15 16 16 16 20 20 20 20 20 20 3 12 12 6 4 5 20 5 20 20 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 17 18 19 19 21 22 23 22 23 23 80.0795 156.0751 123.7633 88.3241 97.4739 120.9854 101.638 109.5604 116.4028 110.538 110.8285 116.3231 72.2342 106.0758 117.5083 128.9952 124.5888 122.0186 106.5502 107.6614 103.496 110.8733 109.6441 111.8445 112.8889 119.6062 122.9796 116.0003 120.9944 120.8653 122.2191 116.8934 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 6 6 7 7 9 9 20 20 -1 -2 176.3909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.8277 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 2 8 8 14 14 2 7 8 1 13 15 1 1 13 13 14 14 12 12 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 6 6 4 5 20 4 5 20 13 14 15 13 14 15 7 8 14 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 12 12 6 6 6 16 17 16 17 16 17 18 19 18 19 -179.9229 4.5008 -126.2924 -8.0856 114.7002 51.5513 169.7581 -67.4561 -123.8394 -7.7839 113.522 61.4043 177.4598 -61.2343 113.7113 -125.0396 0.319 -72.1112 47.8888 167.8888 -176.6197 -56.6196 63.3803 57.5662 177.5662 -62.4338 62.52 -148.4822 -65.6303 83.3675 141.3455 -69.6567 -3.6865 -108.4079 106.1726 4.7688 119.4116 -115.1694 113.5642 -68.2667 -6.6135 171.5556 -130.8342 47.3349 177.9762 -0.2561 -0.1041 -178.3363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-06 121 138 0.10000e-02 0.10000e-05 F 23 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= 241 RedAO= T EigKep= 3.27D-05 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Berny optimization. saddle point Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01170 0.00029 0.00079 0.00154 0.00180 0.00215 0.00294 0.00327 0.00328 0.00421 0.00497 0.00616 0.01065 0.01102 0.01249 0.01874 0.01921 0.01976 0.02671 0.03325 0.03462 0.03735 0.04472 0.04585 0.04711 0.04719 0.05160 0.05748 0.06361 0.06797 0.08349 0.09670 0.10113 0.10828 0.11650 0.11897 0.12874 0.12969 0.13672 0.15104 0.16829 0.17887 0.23930 0.24664 0.27657 0.31453 0.32156 0.32931 0.34946 0.35037 0.35693 0.36568 0.36632 0.37197 0.39896 0.39995 0.40372 0.50048 0.55660 0.56244 0.56649 0.65976 0.94587 3.076258432e-11 0.00000000e+00 Linear search 1 2 0.00042112 0.00000010 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.25783 3.22041 2.80843 4.57634 2.07257 2.06151 2.85070 1.84910 1.81691 4.63164 3.35481 1.81692 1.81724 2.06835 2.07004 2.84915 2.51562 2.05454 2.04953 2.05475 2.06306 2.06231 2.06901 1.46134 2.67199 2.14960 1.60599 1.64130 2.02203 1.87406 1.88206 2.04553 1.97816 1.92341 1.97409 1.25357 1.85199 2.09522 2.24838 2.17582 2.12552 1.85970 1.87626 1.80862 1.94704 1.90107 1.95084 1.97247 2.08376 2.14820 2.02714 2.10751 2.11084 2.13095 2.04107 1.94469 1.96511 1.86880 1.91463 1.88321 1.88406 3.09725 3.19270 3.12764 0.01681 -2.23084 -0.27522 1.95536 0.89413 2.84974 -1.20286 -1.99717 0.01406 2.14146 1.18095 -3.09100 -0.96361 2.00825 -2.20519 -0.01897 -1.23426 0.92547 2.99347 -3.05135 -0.89162 1.17639 1.02154 -3.10191 -1.03391 1.08697 -2.60914 -1.07296 1.51412 2.46743 -1.22867 0.03871 -1.76417 1.87874 -0.03707 1.95643 -2.14739 1.96242 -1.20701 -0.13893 2.97483 -2.29100 0.82275 3.11080 -0.00238 -0.00171 -3.11490 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00031 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 0.00013 -0.00001 -0.00005 -0.00006 0.00007 0.00001 -0.00004 0.00003 -0.00002 0.00002 -0.00033 0.00000 -0.00003 0.00031 -0.00012 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00009 -0.00009 0.00015 0.00027 -0.00016 -0.00021 -0.00018 -0.00022 -0.00027 -0.00024 -0.00038 -0.00035 -0.00038 -0.00023 -0.00020 -0.00023 0.00029 0.00006 -0.00004 -0.00018 -0.00020 -0.00018 -0.00013 -0.00016 -0.00014 -0.00009 -0.00012 -0.00010 0.00049 0.00049 0.00093 0.00093 0.00062 0.00061 -0.00008 -0.00005 -0.00050 0.00015 0.00018 0.00016 -0.00006 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00031 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 0.00013 -0.00001 -0.00005 -0.00006 0.00007 0.00001 -0.00004 0.00003 -0.00002 0.00002 -0.00033 0.00000 -0.00003 0.00031 -0.00012 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00009 -0.00009 0.00015 0.00027 -0.00016 -0.00021 -0.00018 -0.00022 -0.00027 -0.00024 -0.00038 -0.00035 -0.00038 -0.00023 -0.00020 -0.00023 0.00029 0.00006 -0.00004 -0.00018 -0.00020 -0.00018 -0.00013 -0.00016 -0.00014 -0.00009 -0.00012 -0.00010 0.00049 0.00049 0.00093 0.00093 0.00062 0.00061 -0.00008 -0.00005 -0.00050 0.00015 0.00018 0.00016 -0.00006 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00001 -0.00001 0.00000 0.00000 2.25781 3.22048 2.80840 4.57635 2.07257 2.06151 2.85069 1.84910 1.81692 4.63194 3.35476 1.81692 1.81724 2.06834 2.07004 2.84915 2.51562 2.05454 2.04953 2.05475 2.06306 2.06231 2.06900 1.46121 2.67212 2.14959 1.60595 1.64124 2.02210 1.87408 1.88202 2.04556 1.97814 1.92343 1.97376 1.25357 1.85196 2.09553 2.24826 2.17584 2.12553 1.85970 1.87628 1.80865 1.94702 1.90108 1.95084 1.97244 2.08364 2.14819 2.02714 2.10752 2.11083 2.13095 2.04107 1.94466 1.96513 1.86882 1.91462 1.88322 1.88405 3.09734 3.19262 3.12779 0.01708 -2.23100 -0.27543 1.95518 0.89391 2.84947 -1.20310 -1.99755 0.01371 2.14108 1.18072 -3.09121 -0.96384 2.00854 -2.20513 -0.01901 -1.23444 0.92526 2.99329 -3.05148 -0.89178 1.17625 1.02145 -3.10203 -1.03401 1.08746 -2.60865 -1.07203 1.51504 2.46805 -1.22806 0.03862 -1.76422 1.87824 -0.03693 1.95662 -2.14723 1.96237 -1.20707 -0.13899 2.97475 -2.29105 0.82269 3.11079 -0.00239 -0.00171 -3.11490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001697 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.968085e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 15 16 16 20 20 20 2 3 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 1.1948 1.7042 1.4862 2.4217 1.0968 1.0909 1.5085 0.9785 0.9615 2.451 1.7753 0.9615 0.9616 1.0945 1.0954 1.5077 1.3312 1.0872 1.0846 1.0873 1.0917 1.0913 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 12 16 15 15 18 3 3 3 21 21 22 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 15 15 16 16 16 20 20 20 20 20 20 3 12 12 6 4 5 20 5 20 20 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 17 18 19 19 21 22 23 22 23 23 83.7285 153.0938 123.1631 92.0167 94.0393 115.8538 107.376 107.8341 117.2 113.3405 110.2032 113.1071 71.8242 106.1112 120.0472 128.8226 124.6654 121.7833 106.553 107.5019 103.626 111.5569 108.9233 111.7748 113.0143 119.3905 123.0826 116.1465 120.7515 120.942 122.0943 116.9449 111.4224 112.5925 107.0741 109.7004 107.9003 107.9486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 6 7 9 20 -1 177.4593 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 2 8 8 14 14 2 7 8 1 13 15 1 1 13 13 14 14 12 12 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 6 6 4 5 20 4 5 20 13 14 15 13 14 15 7 8 14 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 12 12 6 6 6 16 17 16 17 16 17 18 19 18 179.2005 0.963 -127.8176 -15.7691 112.0337 51.2297 163.2782 -68.9189 -114.4295 0.8054 122.6964 67.6635 -177.1015 -55.2106 115.0641 -126.3481 -1.0872 -70.7181 53.0254 171.5133 -174.8293 -51.0858 67.4021 58.53 -177.7265 -59.2386 62.2789 -149.4925 -61.4762 86.7524 141.3735 -70.3979 2.2177 -101.0797 107.6439 -2.1241 112.0953 -123.0365 112.4387 -69.1564 -7.9598 170.4451 -131.2649 47.14 178.2359 -0.1365 -0.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0120335455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:1;3;12;15;16;20;2;6;9;4;5;7;8;10;11;13;14;17;18;19;21;22;23/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2775,.3156,-.2565;.4731,1.0248,-.8586;-1.2249,.6572,-1.6132;-2.1085,1.0197,-1.0819;-.9088,1.4005,-2.3461;2.1141,.7273,.9808;2.8996,.2342,.6698;2.4485,1.5313,1.3879;4.2416,-.7672,.0748;4.8428,-.5111,-.6305;4.7339,-1.3564,.6539;-.7388,-.5119,.8832;-.9602,-1.5127,.4988;.1377,-.5549,1.5394;-1.9416,.1128,1.5497;-3.1498,-.4448,1.5336;-1.7621,1.0445,2.08;-3.9831,.0177,2.0514;-3.3457,-1.3894,1.032;-1.3416,-.7317,-2.2683;-.402,-1.0007,-2.7037;-1.6109,-1.4544,-1.5265;-2.0929,-.705,-3.0296; 0.000000 1.195271 0.000000 1.689613 1.894098 0.000000 2.128335 2.591244 1.092977 0.000000 2.437547 2.064792 1.090631 1.783890 0.000000 2.723960 2.482916 4.228771 4.708581 4.545255 0.000000 3.310344 2.974738 4.733102 5.363471 4.995985 0.978228 0.000000 3.407751 3.034055 4.823304 5.208448 5.023048 0.961233 1.549727 0.000000 4.658789 4.276017 5.895805 6.697413 6.089869 2.753353 1.777051 3.197310 0.000000 5.200000 4.637359 6.256731 7.132153 6.299064 3.402311 2.454010 3.738681 0.961461 0.000000 5.360792 5.109992 6.685863 7.448322 6.959900 3.363342 2.427921 3.755075 0.961654 1.541408 0.000000 1.482096 2.619899 2.799081 2.843155 3.756864 3.111942 3.720247 3.819484 5.052077 5.783202 5.542244 0.000000 2.092718 3.214903 3.039556 3.198530 4.072158 3.834195 4.240132 4.655711 5.272020 5.996065 5.698338 1.094706 0.000000 2.038524 2.891048 3.642078 3.794264 4.473876 2.421110 3.001086 3.116826 4.362559 5.181466 4.748809 1.095850 1.790487 0.000000 2.464297 3.530144 3.288440 2.788489 4.230997 4.141165 4.921942 4.616361 6.417265 7.153278 6.893665 1.510310 2.170208 2.183894 0.000000 3.468919 4.583429 3.849975 3.173363 4.845513 5.421072 6.148378 5.938647 7.540913 8.280652 7.984852 2.498087 2.646830 3.289417 1.330848 0.000000 2.862695 3.692150 3.752182 3.180984 4.521631 4.041465 4.937259 4.294760 6.583906 7.306909 7.070784 2.214045 3.111732 2.541585 1.087005 2.107757 0.000000 4.375734 5.416618 4.631012 3.786283 5.540846 6.230953 7.023291 6.640501 8.495206 9.239461 8.934576 3.488603 3.727017 4.191787 2.104419 1.084610 2.447034 0.000000 3.739199 4.897524 3.960245 3.435587 5.013294 5.855946 6.463033 6.498450 7.672720 8.401568 8.088507 2.754619 2.447490 3.617779 2.120441 1.087271 3.087107 1.850778 0.000000 2.505231 2.892275 1.540000 2.250145 2.177054 4.962515 5.249045 5.731749 6.054982 6.401317 6.770531 3.216051 2.900314 4.088743 3.955968 4.219724 4.715870 5.118470 3.916727 0.000000 2.781570 2.876278 2.148263 3.102422 2.480077 4.784618 4.879150 5.592645 5.416399 5.660855 6.146294 3.635707 3.290875 4.300510 4.658530 5.080829 5.377514 6.039307 4.772050 1.070000 0.000000 2.554168 3.306836 2.148263 2.562528 3.051997 4.992165 5.293333 5.821209 6.106380 6.583476 6.709679 2.730450 2.128070 3.642357 3.468207 3.570981 4.390298 4.538292 3.091918 1.070000 1.747303 0.000000 3.468044 3.780167 2.148263 2.601590 2.510447 5.986125 6.284332 6.718591 7.054598 7.341475 7.784449 4.144923 3.792726 5.086652 4.654155 4.691175 5.410952 5.469131 4.305133 1.070000 1.747303 1.747303 0.000000 1.7132624 0.6773489 0.5580780 -10.50716 -10.46573 -10.46087 -10.44934 -1.28080 -1.25498 -1.22818 -1.08165 -1.04767 -0.98302 -0.90993 -0.82702 -0.79638 -0.76076 -0.76062 -0.74473 -0.73397 -0.70436 -0.69227 -0.68473 -0.66727 -0.64551 -0.62717 -0.62433 -0.62262 -0.61187 -0.58740 -0.58273 -0.53953 -0.52131 -0.50134 -0.17456 -0.12208 -0.06647 -0.05846 -0.04055 -0.03796 -0.02795 -0.02201 -0.00840 -0.00603 0.00216 0.00837 0.01383 0.02321 0.02835 0.03082 0.04364 0.04733 0.05248 0.05377 0.05952 0.07325 0.07876 0.08728 0.09053 0.10104 0.10848 0.11450 0.11869 0.12307 0.13540 0.13688 0.14432 0.14797 0.15600 0.16537 0.17206 0.18424 0.18752 0.19639 0.19928 0.20261 0.20987 0.21243 0.22226 0.23108 0.24150 0.25651 0.25876 0.26505 0.27592 0.28099 0.29676 0.30340 0.30689 0.33474 0.37114 0.39939 0.46386 0.52776 0.53252 0.54546 0.58355 0.59469 0.61310 0.62642 0.64696 0.66501 0.67594 0.68252 0.72386 0.73250 0.75281 0.78085 0.83260 0.85822 0.86277 0.87660 0.88734 0.90844 0.91576 0.91872 0.93401 0.94155 0.97006 0.97470 0.98606 0.99655 1.00874 1.01935 1.03280 1.04858 1.06432 1.07582 1.08350 1.09733 1.10366 1.11971 1.13845 1.14967 1.15897 1.18600 1.19642 1.23647 1.24217 1.26724 1.30869 1.33615 1.35611 1.38464 1.40749 1.42894 1.46128 1.47900 1.49621 1.50490 1.54459 1.56244 1.56916 1.59947 1.62612 1.63815 1.71229 1.73442 1.75418 1.77131 1.79553 1.81128 1.83568 1.87573 1.89464 1.91671 1.93250 1.96971 2.00179 2.02621 2.05020 2.06671 2.07624 2.08233 2.11495 2.15487 2.19117 2.19845 2.19918 2.20190 2.21564 2.24883 2.25994 2.31247 2.33605 2.34423 2.35988 2.36899 2.41682 2.44724 2.46513 2.48088 2.49246 2.51017 2.53449 2.56181 2.58733 2.59311 2.59657 2.60251 2.62803 2.62907 2.65355 2.67059 2.67223 2.71768 2.76271 2.78509 2.82168 2.84829 2.85633 2.89186 2.98133 2.98812 3.02613 3.09053 3.21943 3.24253 3.26618 3.30508 3.30823 3.36196 3.38625 3.42419 3.43947 3.45568 3.46747 3.48428 3.62923 3.64230 4.06778 4.13070 4.19976 4.31217 4.36309 4.41298 4.52742 4.57107 4.65238 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C N C H H O H H O H H C H H C C H H H C H H H -0.126317 0.053960 -0.253458 0.256588 0.276901 -0.817906 0.454871 0.389234 -0.780033 0.397167 0.398370 -0.169781 0.211089 0.282212 -0.041943 -0.279858 0.198269 0.200602 0.168010 -0.433661 0.217790 0.170006 0.227889 1.00000 0.2627 -0.4229 -1.6834 1.7555 -7.7951 -47.1890 -40.5279 -3.1938 3.1503 0.3039 24.0422 -15.3516 -8.6906 -3.1938 3.1503 0.3039 175.1495 1.0557 -21.2363 17.6854 -29.0834 11.4967 -0.8687 6.9196 5.2933 -0.2192 -579.3520 -212.3007 -600.7411 -160.8492 -40.2914 -5.7970 4.4758 45.1651 14.9738 -242.4098 -295.7791 -127.1311 -10.0772 33.9511 -11.8396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:1;3;12;15;16;20;2;6;9;4;5;7;8;10;11;13;14;17;18;19;21;22;23/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2505,.3145,-.2256;.5585,.9559,-.8269;-1.2262,.6122,-1.5907;-2.0671,.9985,-1.002;-.8873,1.4103,-2.2527;2.1785,.7473,.961;2.9528,.232,.6571;2.5221,1.5942,1.2596;4.2896,-.7962,.1027;4.8818,-.5793,-.623;4.792,-1.3457,.7114;-.7179,-.4581,.9548;-.8539,-1.4963,.6358;.1288,-.4075,1.648;-1.9857,.1211,1.5294;-3.1572,-.5098,1.4873;-1.893,1.0894,2.015;-4.0422,-.0731,1.937;-3.2696,-1.4895,1.0291;-1.4267,-.7055,-2.2972;-.5068,-1.0445,-2.7774;-1.8033,-1.4846,-1.6322;-2.1739,-.54,-3.0802; 0.000000 1.194791 0.000000 1.704169 1.971514 0.000000 2.090545 2.631774 1.096756 0.000000 2.390748 2.080884 1.090906 1.767995 0.000000 2.737843 2.421697 4.257004 4.684189 4.490824 0.000000 3.323761 2.908400 4.760410 5.342209 4.960065 0.978500 0.000000 3.395760 2.935404 4.810282 5.150778 4.898441 0.961470 1.550495 0.000000 4.685579 4.225554 5.939370 6.696941 6.100676 2.752454 1.775290 3.190052 0.000000 5.224729 4.592294 6.297953 7.135822 6.316472 3.402468 2.453118 3.719683 0.961473 0.000000 5.390873 5.058267 6.734409 7.448342 6.974012 3.357589 2.423799 3.754447 0.961645 1.541438 0.000000 1.486157 2.608265 2.807794 2.787634 3.715920 3.137249 3.746861 3.847450 5.090720 5.818985 5.586225 0.000000 2.094043 3.185538 3.088994 3.221467 4.097958 3.786186 4.180752 4.619314 5.218267 5.943407 5.648440 1.094521 0.000000 2.043440 2.858121 3.655873 3.717661 4.421882 2.450957 3.060447 3.144244 4.455542 5.270535 4.848030 1.095418 1.782012 0.000000 2.475561 3.566839 3.248624 2.680386 4.144083 4.249247 5.016215 4.750133 6.500533 7.230936 6.982715 1.507703 2.166903 2.182775 0.000000 3.473053 4.616306 3.802903 3.108036 4.777785 5.506986 6.210594 6.060810 7.579831 8.311644 8.030576 2.497275 2.646347 3.291431 1.331207 0.000000 2.884158 3.755529 3.697793 3.023371 4.396346 4.219582 5.104969 4.507632 6.740692 7.459302 7.233132 2.213569 3.109293 2.542233 1.087215 2.105757 0.000000 4.382238 5.464876 4.565579 3.699598 5.450480 6.350072 7.117730 6.806617 8.561978 9.297766 9.009198 3.487747 3.726119 4.194349 2.105492 1.084566 2.444774 0.000000 3.734058 4.907026 3.931417 3.429448 4.985424 5.889790 6.466848 6.565537 7.647251 8.366790 8.069133 2.753236 2.447486 3.619704 2.119554 1.087329 3.085072 1.851299 0.000000 2.591395 2.977129 1.508527 2.234067 2.183972 5.071952 5.365367 5.790765 6.200391 6.528159 6.937889 3.337494 3.091257 4.251229 3.954581 4.165951 4.694042 5.016860 3.882636 0.000000 2.902490 2.990181 2.161145 3.124168 2.538986 4.939420 5.039282 5.695159 5.600254 5.821972 6.351379 3.783875 3.460454 4.516000 4.700525 5.049602 5.426100 5.972325 4.724478 1.091726 0.000000 2.761658 3.490443 2.175222 2.575378 3.099186 5.249954 5.550579 6.045807 6.372471 6.821262 7.000756 2.987404 2.458783 3.956421 3.550761 3.537640 4.465005 4.443486 3.038546 1.091330 1.784975 0.000000 3.546595 3.844653 2.108147 2.587929 2.478685 6.077217 6.391132 6.741033 7.209304 7.471456 7.971778 4.290425 4.057774 5.260787 4.660613 4.672271 5.356788 5.374096 4.357575 1.094875 1.767879 1.768102 0.000000 1.7303682 0.6608696 0.5470960 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= 23 MxSgA2= 23. 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= 241 RedAO= T EigKep= 3.31D-05 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 23 MxSgA2= 23. 1 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2952789541 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=857486658. 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 1.08D-01 7.19D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 3.19D-02 7.14D-02. 66 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 1.10D-03 5.21D-03. 66 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 1.18D-05 2.78D-04. 66 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 6.94D-08 2.81D-05. 66 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 3.81D-10 1.86D-06. 55 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 1.91D-12 1.35D-07. 15 vectors produced by pass 7 Test12= 1.03D-14 1.39D-09 XBig12= 2.01D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 109.970 13.093 83.827 1.123 -3.097 87.814 1.03342900e-01 -1.66394639e-01 -6.62317878e-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 21 22 23 6 7 6 1 1 8 1 1 8 1 1 6 1 1 6 6 1 1 1 6 1 1 1 0.006223608 0.007413587 0.003768540 -0.003154294 -0.001131316 0.003075160 -0.004289440 -0.018756608 -0.016679320 0.001365631 0.003072849 0.003073338 0.000366120 0.003054814 0.003231182 0.001372679 -0.000414946 0.000806324 -0.000418304 0.000432888 0.000347718 0.000029086 -0.000105201 -0.000059389 0.000124382 -0.000315184 -0.000080117 0.000048364 0.000053200 0.000038094 0.000039033 0.000081211 -0.000028854 -0.000681465 0.000282032 -0.000102799 0.000933604 0.000404998 0.002013650 -0.000089863 0.000001467 -0.000140022 0.000628323 -0.000348797 0.000046254 -0.000159453 0.000041798 0.000073091 -0.000236097 0.000110228 -0.000181164 -0.000049019 0.000074925 -0.000144931 0.000192769 -0.000059434 0.000002546 0.003004691 0.022136636 0.014700568 0.012476861 -0.004686420 -0.007921404 -0.006379035 -0.013072401 0.005155790 -0.011348183 0.001729673 -0.010994257 0.022136636 0.005740455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -441.809658109655 -441.809661921342 -0.000003811687 -441.809662134435 -0.000000213093 -441.809662181405 -0.000000046970 -441.809662191691 -0.000000010285 -441.809662192609 -0.000000000918 -441.809662192741 -0.000000000133 -441.809662192772 -0.000000000031 -441.809662192782 -0.000000000010 -441.809662193 9 4.377268001926e+02 -1.902254853553e+03 5.804436141072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=857675418. IVT= 196213 IEndB= 196213 NGot= 2952790016 MDV= 2102200722 LenX= 2102200722 LenY= 2102142200 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT4838.600S Mon Dec 9 11:20:21 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 20 C N C O O C C C C -0.126317 0.053960 0.280031 0.026200 0.015504 0.323520 0.156325 0.088754 0.182023 1.00000 -10.50441 -10.46414 -10.46404 -10.44868 -1.27089 -1.25586 -1.23203 -1.07829 -1.04881 -0.98021 -0.90610 -0.82400 -0.79162 -0.76143 -0.75438 -0.74845 -0.72723 -0.70159 -0.69101 -0.68135 -0.66977 -0.64367 -0.62778 -0.62009 -0.61895 -0.60883 -0.58876 -0.58274 -0.54045 -0.52448 -0.50032 -0.18744 -0.11793 -0.06591 -0.05752 -0.03734 -0.03400 -0.02792 -0.02178 -0.00814 -0.00569 0.00307 0.00909 0.01234 0.02346 0.02607 0.03246 0.04418 0.04823 0.05038 0.05686 0.06030 0.07634 0.07973 0.08633 0.09151 0.10059 0.10455 0.11274 0.11570 0.12661 0.13184 0.13965 0.14683 0.14757 0.15702 0.16401 0.17531 0.18069 0.18846 0.19415 0.19632 0.20373 0.21033 0.21193 0.22293 0.22926 0.24108 0.25294 0.25772 0.26782 0.27424 0.28219 0.29614 0.29974 0.31221 0.33242 0.37009 0.39936 0.46294 0.53010 0.53207 0.53787 0.58754 0.59715 0.61818 0.63657 0.64482 0.66221 0.67797 0.69081 0.72720 0.74235 0.75603 0.77631 0.81928 0.85419 0.86728 0.87288 0.88733 0.90407 0.90939 0.91480 0.93136 0.94191 0.96541 0.97383 0.98220 0.99073 1.00952 1.02202 1.03133 1.04279 1.06390 1.07179 1.07859 1.09135 1.09382 1.11330 1.13414 1.15104 1.16646 1.18438 1.20525 1.23435 1.24064 1.26342 1.30540 1.33097 1.35940 1.39330 1.41173 1.44159 1.45976 1.46185 1.49775 1.50079 1.52984 1.55338 1.56805 1.60638 1.62214 1.65471 1.70651 1.73533 1.75618 1.76221 1.80350 1.81571 1.85198 1.87640 1.88916 1.91682 1.92716 1.96942 1.99053 2.02093 2.02529 2.05264 2.06928 2.09097 2.12174 2.15728 2.17956 2.18923 2.19616 2.20081 2.20426 2.24613 2.25427 2.29871 2.32304 2.33566 2.35905 2.36730 2.42742 2.43922 2.46551 2.47986 2.49156 2.50831 2.53143 2.55885 2.58344 2.59138 2.59794 2.59892 2.62657 2.62830 2.64713 2.66832 2.67339 2.72010 2.75087 2.78079 2.79974 2.82561 2.82924 2.87908 2.97959 2.98737 3.02264 3.08204 3.20170 3.22475 3.24281 3.29901 3.30634 3.37106 3.38985 3.41604 3.42024 3.43181 3.44495 3.48411 3.62692 3.64162 4.07681 4.12723 4.18294 4.31346 4.35563 4.40089 4.52477 4.57165 4.64690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C N C H H O H H O H H C H H C C H H H C H H H -0.110003 0.067956 -0.244959 0.251869 0.269516 -0.807824 0.458419 0.391381 -0.780255 0.397322 0.399104 -0.214198 0.222902 0.276839 -0.043477 -0.277550 0.197240 0.199878 0.167037 -0.452620 0.218321 0.186682 0.226419 1.00000 1.90601242e-01 -1.36239396e-01 -6.38921255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4845 -0.3463 -1.6240 1.7297 -6.7113 -46.7042 -41.2954 -2.8809 3.2953 0.2813 24.8590 -15.1339 -9.7251 -2.8809 3.2953 0.2813 180.4935 3.6731 -23.0807 17.6651 -29.6178 11.3295 -0.9902 4.9513 5.3747 -0.5330 -581.3922 -205.8144 -604.6697 -172.3620 -39.3624 -4.2846 4.3529 40.4918 13.0742 -245.4879 -304.3540 -128.0161 -11.4997 29.8678 -15.4877 0 -441.8096622 5.109E-9 3.399E-6 18.4820638,-11.2516995,-7.2303642,-2.1418787,2.4499922,0.2091538 C01 [X(C6H14N1O2)] 0.1686082 -0.1209709 -0.6491591 0.000000838 -0.000004260 -0.000001569 -0.000003109 -0.000000943 -0.000000894 0.000006456 -0.000005637 0.000004177 0.000000608 0.000001346 -0.000003405 0.000000330 -0.000005705 -0.000004953 -0.000000801 -0.000001867 -0.000002663 0.000001920 -0.000002038 -0.000001428 0.000000327 0.000002181 -0.000006146 -0.000001467 -0.000002694 0.000002846 -0.000000102 -0.000005404 0.000000573 -0.000001081 -0.000002480 0.000002466 0.000001649 0.000005244 -0.000001029 -0.000001176 0.000003721 0.000004041 -0.000002206 0.000003226 0.000001192 0.000000281 0.000005670 -0.000001026 0.000000213 0.000006444 0.000001002 0.000001158 0.000006386 -0.000002690 0.000000289 0.000008030 0.000000076 -0.000001501 0.000005220 0.000003154 -0.000004047 -0.000002945 -0.000003568 -0.000002009 -0.000005270 0.000003688 0.000000407 -0.000001000 0.000001502 0.000003022 -0.000007225 0.000004654 118.0697 AuxInfo=1/0/N:1;3;12;15;16;20;2;6;9;4;5;7;8;10;11;13;14;17;18;19;21;22;23/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2505,.3145,-.2256;.5585,.9559,-.8269;-1.2262,.6122,-1.5907;-2.0671,.9985,-1.002;-.8873,1.4103,-2.2527;2.1785,.7473,.961;2.9528,.232,.6571;2.5221,1.5942,1.2596;4.2896,-.7962,.1027;4.8818,-.5793,-.623;4.792,-1.3457,.7114;-.7179,-.4581,.9548;-.8539,-1.4963,.6358;.1288,-.4075,1.648;-1.9857,.1211,1.5294;-3.1572,-.5098,1.4873;-1.893,1.0894,2.015;-4.0422,-.0731,1.937;-3.2696,-1.4895,1.0291;-1.4267,-.7055,-2.2972;-.5068,-1.0445,-2.7774;-1.8033,-1.4846,-1.6322;-2.1739,-.54,-3.0802; Gaussian 09 GINC-KIMIK2093 EGARCIAP ts EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:1;3;12;15;16;20;2;6;9;4;5;7;8;10;11;13;14;17;18;19;21;22;23/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2505,.3145,-.2256;.5585,.9559,-.8269;-1.2262,.6122,-1.5907;-2.0671,.9985,-1.002;-.8873,1.4103,-2.2527;2.1785,.7473,.961;2.9528,.232,.6571;2.5221,1.5942,1.2596;4.2896,-.7962,.1027;4.8818,-.5793,-.623;4.792,-1.3457,.7114;-.7179,-.4581,.9548;-.8539,-1.4963,.6358;.1288,-.4075,1.648;-1.9857,.1211,1.5294;-3.1572,-.5098,1.4873;-1.893,1.0894,2.015;-4.0422,-.0731,1.937;-3.2696,-1.4895,1.0291;-1.4267,-.7055,-2.2972;-.5068,-1.0445,-2.7774;-1.8033,-1.4846,-1.6322;-2.1739,-.54,-3.0802; ts Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 12 1 1 16 1 1 16 1 1 12 1 1 12 12 1 1 1 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-14450.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 15 16 16 20 20 20 2 3 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 1.1948 1.7042 1.4862 2.4217 1.0968 1.0909 1.5085 0.9785 0.9615 2.451 1.7753 0.9615 0.9616 1.0945 1.0954 1.5077 1.3312 1.0872 1.0846 1.0873 1.0917 1.0913 1.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 12 16 15 15 18 3 3 3 21 21 22 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 15 15 16 16 16 20 20 20 20 20 20 3 12 12 6 4 5 20 5 20 20 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 17 18 19 19 21 22 23 22 23 23 83.7285 153.0938 123.1631 92.0167 94.0393 115.8538 107.376 107.8341 117.2 113.3405 110.2032 113.1071 71.8242 106.1112 120.0472 128.8226 124.6654 121.7833 106.553 107.5019 103.626 111.5569 108.9233 111.7748 113.0143 119.3905 123.0826 116.1465 120.7515 120.942 122.0943 116.9449 111.4224 112.5925 107.0741 109.7004 107.9003 107.9486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 6 6 7 7 9 9 20 20 -1 -2 177.4593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.9283 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 2 8 8 14 14 2 7 8 1 13 15 1 1 13 13 14 14 12 12 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 6 6 4 5 20 4 5 20 13 14 15 13 14 15 7 8 14 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 12 12 6 6 6 16 17 16 17 16 17 18 19 18 19 179.2005 0.963 -127.8176 -15.7691 112.0337 51.2297 163.2782 -68.9189 -114.4295 0.8054 122.6964 67.6635 -177.1015 -55.2106 115.0641 -126.3481 -1.0872 -70.7181 53.0254 171.5133 -174.8293 -51.0858 67.4021 58.53 -177.7265 -59.2386 62.2789 -149.4925 -61.4762 86.7524 141.3735 -70.3979 2.2177 -101.0797 107.6439 -2.1241 112.0953 -123.0365 112.4387 -69.1564 -7.9598 170.4451 -131.2649 47.14 178.2359 -0.1365 -0.0979 -178.4704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point 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. -0.01445 0.00053 0.00080 0.00150 0.00185 0.00233 0.00311 0.00333 0.00375 0.00390 0.00553 0.00639 0.01042 0.01111 0.01300 0.01882 0.01971 0.01986 0.02816 0.03340 0.03407 0.03731 0.04319 0.04556 0.04624 0.04772 0.04980 0.05670 0.06740 0.06931 0.08406 0.10079 0.10085 0.10871 0.11749 0.12522 0.12673 0.12896 0.13513 0.14312 0.16402 0.18202 0.20606 0.21458 0.26261 0.32103 0.32134 0.33203 0.34106 0.34612 0.34867 0.35284 0.35582 0.35711 0.36388 0.36428 0.37324 0.49907 0.55656 0.56196 0.56645 0.65889 0.94671 R4 A1 A2 R2 A4 1 -0.69486 0.32045 -0.31182 -0.30065 0.29165 A5 A6 D18 D20 D4 Angle between quadratic step and forces= 72.52 degrees. 1 2 0.00029769 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.25783 3.22041 2.80843 4.57634 2.07257 2.06151 2.85070 1.84910 1.81691 4.63164 3.35481 1.81692 1.81724 2.06835 2.07004 2.84915 2.51562 2.05454 2.04953 2.05475 2.06306 2.06231 2.06901 1.46134 2.67199 2.14960 1.60599 1.64130 2.02203 1.87406 1.88206 2.04553 1.97816 1.92341 1.97409 1.25357 1.85199 2.09522 2.24838 2.17582 2.12552 1.85970 1.87626 1.80862 1.94704 1.90107 1.95084 1.97247 2.08376 2.14820 2.02714 2.10751 2.11084 2.13095 2.04107 1.94469 1.96511 1.86880 1.91463 1.88321 1.88406 3.09725 3.19270 3.12764 0.01681 -2.23084 -0.27522 1.95536 0.89413 2.84974 -1.20286 -1.99717 0.01406 2.14146 1.18095 -3.09100 -0.96361 2.00825 -2.20519 -0.01897 -1.23426 0.92547 2.99347 -3.05135 -0.89162 1.17639 1.02154 -3.10191 -1.03391 1.08697 -2.60914 -1.07296 1.51412 2.46743 -1.22867 0.03871 -1.76417 1.87874 -0.03707 1.95643 -2.14739 1.96242 -1.20701 -0.13893 2.97483 -2.29100 0.82275 3.11080 -0.00238 -0.00171 -3.11490 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00010 0.00009 0.00001 -0.00002 -0.00003 0.00005 0.00002 -0.00004 0.00003 -0.00003 0.00001 -0.00020 0.00000 -0.00001 0.00021 -0.00010 0.00002 0.00006 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00010 0.00011 0.00024 -0.00010 -0.00014 -0.00012 -0.00016 -0.00020 -0.00019 -0.00029 -0.00028 -0.00029 -0.00014 -0.00013 -0.00014 0.00017 0.00004 -0.00005 -0.00014 -0.00017 -0.00015 -0.00013 -0.00016 -0.00014 -0.00008 -0.00010 -0.00008 -0.00010 0.00004 0.00018 0.00031 -0.00002 0.00011 -0.00003 0.00000 -0.00027 0.00009 0.00012 0.00010 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00010 0.00009 0.00001 -0.00002 -0.00003 0.00005 0.00002 -0.00004 0.00003 -0.00003 0.00001 -0.00020 0.00000 -0.00001 0.00021 -0.00010 0.00002 0.00006 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00010 0.00011 0.00024 -0.00010 -0.00014 -0.00012 -0.00016 -0.00020 -0.00019 -0.00029 -0.00028 -0.00029 -0.00014 -0.00013 -0.00014 0.00017 0.00004 -0.00005 -0.00014 -0.00017 -0.00015 -0.00013 -0.00016 -0.00014 -0.00008 -0.00010 -0.00008 -0.00010 0.00004 0.00018 0.00031 -0.00002 0.00011 -0.00003 0.00000 -0.00027 0.00009 0.00012 0.00010 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 2.25782 3.22044 2.80840 4.57633 2.07257 2.06151 2.85070 1.84910 1.81692 4.63188 3.35477 1.81692 1.81724 2.06834 2.07004 2.84915 2.51562 2.05454 2.04953 2.05475 2.06306 2.06231 2.06900 1.46123 2.67208 2.14961 1.60597 1.64127 2.02208 1.87408 1.88202 2.04555 1.97814 1.92342 1.97390 1.25357 1.85198 2.09543 2.24828 2.17584 2.12557 1.85971 1.87628 1.80864 1.94702 1.90107 1.95083 1.97246 2.08367 2.14819 2.02714 2.10752 2.11084 2.13095 2.04107 1.94466 1.96513 1.86881 1.91462 1.88322 1.88406 3.09730 3.19260 3.12775 0.01705 -2.23093 -0.27536 1.95524 0.89396 2.84954 -1.20305 -1.99746 0.01378 2.14117 1.18081 -3.09113 -0.96375 2.00842 -2.20516 -0.01903 -1.23440 0.92530 2.99332 -3.05148 -0.89177 1.17625 1.02146 -3.10202 -1.03399 1.08687 -2.60910 -1.07278 1.51443 2.46741 -1.22856 0.03867 -1.76417 1.87847 -0.03698 1.95655 -2.14729 1.96241 -1.20702 -0.13895 2.97480 -2.29101 0.82274 3.11079 -0.00239 -0.00171 -3.11490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000887 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.301535e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 15 16 16 20 20 20 2 3 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 1.1948 1.7042 1.4862 2.4217 1.0968 1.0909 1.5085 0.9785 0.9615 2.451 1.7753 0.9615 0.9616 1.0945 1.0954 1.5077 1.3312 1.0872 1.0846 1.0873 1.0917 1.0913 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 12 16 15 15 18 3 3 3 21 21 22 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 15 15 16 16 16 20 20 20 20 20 20 3 12 12 6 4 5 20 5 20 20 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 17 18 19 19 21 22 23 22 23 23 83.7285 153.0938 123.1631 92.0167 94.0393 115.8538 107.376 107.8341 117.2 113.3405 110.2032 113.1071 71.8242 106.1112 120.0472 128.8226 124.6654 121.7833 106.553 107.5019 103.626 111.5569 108.9233 111.7748 113.0143 119.3905 123.0826 116.1465 120.7515 120.942 122.0943 116.9449 111.4224 112.5925 107.0741 109.7004 107.9003 107.9486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 6 7 9 20 -1 177.4593 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 5 5 5 2 2 8 8 14 14 2 7 8 1 13 15 1 1 13 13 14 14 12 12 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 6 6 4 5 20 4 5 20 13 14 15 13 14 15 7 8 14 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 12 12 6 6 6 16 17 16 17 16 17 18 19 18 179.2005 0.963 -127.8176 -15.7691 112.0337 51.2297 163.2782 -68.9189 -114.4295 0.8054 122.6964 67.6635 -177.1015 -55.2106 115.0641 -126.3481 -1.0872 -70.7181 53.0254 171.5133 -174.8293 -51.0858 67.4021 58.53 -177.7265 -59.2386 62.2789 -149.4925 -61.4762 86.7524 141.3735 -70.3979 2.2177 -101.0797 107.6439 -2.1241 112.0953 -123.0365 112.4387 -69.1564 -7.9598 170.4451 -131.2649 47.14 178.2359 -0.1365 -0.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 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 -0.0119891090 0.000000 1.194791 0.000000 1.704169 1.971514 0.000000 2.090545 2.631774 1.096756 0.000000 2.390748 2.080884 1.090906 1.767995 0.000000 2.737843 2.421697 4.257004 4.684189 4.490824 0.000000 3.323761 2.908400 4.760410 5.342209 4.960065 0.978500 0.000000 3.395760 2.935404 4.810282 5.150778 4.898441 0.961470 1.550495 0.000000 4.685579 4.225554 5.939370 6.696941 6.100676 2.752454 1.775290 3.190052 0.000000 5.224729 4.592294 6.297953 7.135822 6.316472 3.402468 2.453118 3.719683 0.961473 0.000000 5.390873 5.058267 6.734409 7.448342 6.974012 3.357589 2.423799 3.754447 0.961645 1.541438 0.000000 1.486157 2.608265 2.807794 2.787634 3.715920 3.137249 3.746861 3.847450 5.090720 5.818985 5.586225 0.000000 2.094043 3.185538 3.088994 3.221467 4.097958 3.786186 4.180752 4.619314 5.218267 5.943407 5.648440 1.094521 0.000000 2.043440 2.858121 3.655873 3.717661 4.421882 2.450957 3.060447 3.144244 4.455542 5.270535 4.848030 1.095418 1.782012 0.000000 2.475561 3.566839 3.248624 2.680386 4.144083 4.249247 5.016215 4.750133 6.500533 7.230936 6.982715 1.507703 2.166903 2.182775 0.000000 3.473053 4.616306 3.802903 3.108036 4.777785 5.506986 6.210594 6.060810 7.579831 8.311644 8.030576 2.497275 2.646347 3.291431 1.331207 0.000000 2.884158 3.755529 3.697793 3.023371 4.396346 4.219582 5.104969 4.507632 6.740692 7.459302 7.233132 2.213569 3.109293 2.542233 1.087215 2.105757 0.000000 4.382238 5.464876 4.565579 3.699598 5.450480 6.350072 7.117730 6.806617 8.561978 9.297766 9.009198 3.487747 3.726119 4.194349 2.105492 1.084566 2.444774 0.000000 3.734058 4.907026 3.931417 3.429448 4.985424 5.889790 6.466848 6.565537 7.647251 8.366790 8.069133 2.753236 2.447486 3.619704 2.119554 1.087329 3.085072 1.851299 0.000000 2.591395 2.977129 1.508527 2.234067 2.183972 5.071952 5.365367 5.790765 6.200391 6.528159 6.937889 3.337494 3.091257 4.251229 3.954581 4.165951 4.694042 5.016860 3.882636 0.000000 2.902490 2.990181 2.161145 3.124168 2.538986 4.939420 5.039282 5.695159 5.600254 5.821972 6.351379 3.783875 3.460454 4.516000 4.700525 5.049602 5.426100 5.972325 4.724478 1.091726 0.000000 2.761658 3.490443 2.175222 2.575378 3.099186 5.249954 5.550579 6.045807 6.372471 6.821262 7.000756 2.987404 2.458783 3.956421 3.550761 3.537640 4.465005 4.443486 3.038546 1.091330 1.784975 0.000000 3.546595 3.844653 2.108147 2.587929 2.478685 6.077217 6.391132 6.741033 7.209304 7.471456 7.971778 4.290425 4.057774 5.260787 4.660613 4.672271 5.356788 5.374096 4.357575 1.094875 1.767879 1.768102 0.000000 1.7303682 0.6608696 0.5470960 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= 241 RedAO= T EigKep= 3.31D-05 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 23 MxSgA2= 23. 1 Closed 1 1 1 -441.809662192775 -441.809662193 1 4.377268001714e+02 -1.902254854642e+03 5.804436152171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=857675418. IVT= 196213 IEndB= 196213 NGot= 2952790016 MDV= 2102200722 LenX= 2102200722 LenY= 2102142200 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2952789541 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=857486658. 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 5.05D+01 2.37D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 7.82D+00 5.46D-01. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 2.08D-01 5.32D-02. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 2.06D-03 6.02D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.28D-05 4.34D-04. 69 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 6.57D-08 2.61D-05. 54 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 3.09D-10 2.67D-06. 8 vectors produced by pass 7 Test12= 1.03D-14 1.39D-09 XBig12= 1.45D-12 1.95D-07. 3 vectors produced by pass 8 Test12= 1.03D-14 1.39D-09 XBig12= 2.42D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 479 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.871 10.817 73.948 3.626 -0.205 89.402 114.768 14.077 84.209 3.107 -2.577 89.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2053.900S Mon Dec 9 11:24:41 2024 -10.50441 -10.46414 -10.46404 -10.44868 -1.27089 -1.25586 -1.23203 -1.07829 -1.04881 -0.98021 -0.90610 -0.82400 -0.79162 -0.76143 -0.75438 -0.74845 -0.72723 -0.70159 -0.69101 -0.68135 -0.66977 -0.64367 -0.62778 -0.62009 -0.61895 -0.60883 -0.58876 -0.58274 -0.54045 -0.52448 -0.50032 -0.18744 -0.11793 -0.06591 -0.05752 -0.03734 -0.03400 -0.02792 -0.02178 -0.00814 -0.00569 0.00307 0.00909 0.01234 0.02346 0.02607 0.03246 0.04418 0.04823 0.05038 0.05686 0.06030 0.07634 0.07973 0.08633 0.09151 0.10059 0.10455 0.11274 0.11570 0.12661 0.13184 0.13965 0.14683 0.14757 0.15702 0.16401 0.17531 0.18069 0.18846 0.19415 0.19632 0.20373 0.21033 0.21193 0.22293 0.22926 0.24108 0.25294 0.25772 0.26782 0.27424 0.28219 0.29614 0.29974 0.31221 0.33242 0.37009 0.39936 0.46294 0.53010 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