Gaussian 09 GINC-KIMIK2170 EGARCIAP ts EM64L-G09RevD.01 3-Jan-2025 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 27 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 200.1486 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;9;11;12;13;14;16;18;22;23;26;7;8;10;15;17;19;20;21;24;25;27/rA:27nC0C0C0C0C0C0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0O0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4269,-4.0021,.0371;1.5877,-3.2563,-.1719;1.5207,-1.8744,-.2726;.2814,-1.2291,-.1579;-.9034,-1.972,.0483;-.8276,-3.3463,.1485;2.4329,-1.2961,-.4321;-1.8682,-1.4661,.1345;.2099,.2014,-.2483;.3616,.7951,-1.3252;-.0162,2.8589,-.0656;-1.2438,3.4946,-.3371;1.1165,3.6055,.315;-1.3302,4.8745,-.2234;-2.1151,2.9038,-.6282;1.0124,4.985,.4205;2.0605,3.099,.5271;-.2058,5.6144,.1524;-2.2763,5.3795,-.4269;1.882,5.5755,.7149;-.2812,6.7009,.2392;.0801,1.4398,-.154;.4917,-5.3214,.1336;2.5379,-3.7866,-.2496;-.3962,-5.6805,.28;-1.8658,-4.1834,.351;-2.7068,-3.7218,.4302; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26247.inp" -scrdir="/scratch/" nprocshared=12 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 24 25 26 27 12 12 12 12 12 12 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 16 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 9 9 11 11 11 12 12 13 13 14 14 16 16 18 23 26 2 6 23 3 24 4 7 5 9 6 8 26 10 22 12 13 22 14 15 16 17 18 19 18 20 21 25 27 1.3954 1.4199 1.3243 1.3872 1.091 1.4019 1.0918 1.4136 1.4351 1.3801 1.0927 1.3489 1.239 1.2488 1.4089 1.4091 1.4251 1.3872 1.0922 1.3874 1.0921 1.3975 1.0916 1.3972 1.0916 1.0926 0.9689 0.9626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 10 12 12 13 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 6 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 23 26 6 23 23 3 24 24 4 7 7 5 9 9 6 8 8 5 26 26 10 22 13 22 22 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 25 27 119.9862 120.1764 119.8373 120.2091 118.386 121.4046 119.6886 119.8633 120.4461 120.7278 119.8458 119.4263 119.2003 120.5463 120.252 120.1855 113.9027 125.9118 121.7562 66.6206 120.8896 119.758 119.344 119.1664 120.1533 120.6796 119.1492 120.1049 120.7454 119.9065 119.9312 120.1623 119.9137 119.9068 120.1794 120.9742 119.4995 119.5262 109.5996 112.7852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 4 9 4 9 9 22 9 22 22 11 22 11 10 10 10 10 -1 -1 -2 -2 188.3769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8257 178.1397 182.2675 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 23 23 2 2 23 23 2 6 1 1 24 24 2 2 7 7 3 3 9 9 3 5 3 3 5 5 4 4 8 8 1 5 10 10 13 13 22 22 12 12 22 22 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 2 2 2 2 6 6 6 6 23 23 3 3 3 3 4 4 4 4 5 5 5 5 9 9 11 11 11 11 6 6 6 6 26 26 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 3 24 3 24 5 26 5 26 25 25 4 7 4 7 5 9 5 9 6 8 6 8 10 10 12 13 12 13 1 26 1 26 27 27 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 -0.0591 179.7641 -179.9823 -0.1592 0.1199 -179.899 -179.9566 0.0245 179.7937 -0.1297 0.2657 179.7506 -179.552 -0.0671 -0.5349 179.3816 179.9833 -0.1002 0.5923 -179.8315 -179.3245 0.2516 72.5894 -107.493 161.5566 -21.8798 -23.8584 152.7051 -0.3809 179.6404 -179.9583 0.063 179.6007 -0.4194 84.8867 -95.4656 -0.1166 -179.8069 178.8204 -0.8699 -0.0376 179.7107 -178.979 0.7694 0.2022 -179.7487 179.8908 -0.06 0.1048 179.9699 -179.6419 0.2232 -0.1376 179.958 179.8131 -0.0913 -0.019 179.8854 -179.8837 0.0206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 142 162 0.10000e-02 0.10000e-05 F 27 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= 359 RedAO= T EigKep= 2.44D-06 NBF= 359 NBsUse= 356 1.00D-06 EigRej= 8.25D-07 NBFU= 356 Berny optimization. saddle point Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04747 0.00032 0.00249 0.00581 0.01117 0.01218 0.01242 0.01640 0.01709 0.01729 0.01743 0.01933 0.02088 0.02126 0.02411 0.02574 0.02605 0.02688 0.02847 0.02860 0.02935 0.02970 0.03335 0.03462 0.06189 0.06875 0.11110 0.11264 0.11334 0.11709 0.11959 0.12130 0.12438 0.12520 0.12911 0.15227 0.15795 0.16160 0.18036 0.18687 0.19029 0.19213 0.19450 0.19524 0.20187 0.22317 0.24372 0.25410 0.28891 0.33518 0.34887 0.35129 0.35316 0.35394 0.35478 0.35521 0.35680 0.35832 0.36040 0.36416 0.41009 0.42407 0.43027 0.43061 0.45560 0.46974 0.47046 0.47757 0.50316 0.52283 0.52310 0.53820 0.55085 0.57138 0.91904 2.806839136e-11 0.00000000e+00 Linear search 1 2 0.00021805 0.00000002 0.00000001 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 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.63415 2.67298 2.51729 2.61684 2.04749 2.64860 2.04920 2.66632 2.70015 2.60571 2.05128 2.56194 2.36729 2.35295 2.65737 2.65838 2.69101 2.61974 2.05015 2.62042 2.04982 2.63869 2.04843 2.63781 2.04857 2.05016 1.82846 1.81755 2.09842 2.08332 2.10144 2.09450 2.07163 2.11706 2.08745 2.09328 2.10242 2.11130 2.08956 2.08232 2.07527 2.10341 2.10446 2.09936 1.99022 2.19361 2.13264 1.13469 2.11351 2.08969 2.07973 2.07806 2.09826 2.10685 2.07716 2.09765 2.10836 2.09320 2.09193 2.09806 2.09379 2.09121 2.09818 2.11065 2.08575 2.08678 1.92640 1.97122 3.26733 3.14340 3.09604 3.19870 0.00014 3.13922 -3.13969 -0.00062 0.00173 -3.13974 3.14155 0.00008 3.13906 -0.00078 0.00466 3.13624 -3.13434 -0.00276 -0.01143 3.12910 3.14023 -0.00242 0.01319 -3.13928 -3.12734 0.00338 1.29082 -1.85182 2.78607 -0.42783 -0.44352 2.62577 -0.00825 3.13321 -3.13896 0.00250 3.13482 -0.00665 1.43069 -1.73282 -0.00481 -3.13961 3.11220 -0.02261 0.00298 3.13802 -3.11416 0.02088 0.00377 -3.13643 3.13853 -0.00166 -0.00013 3.13819 -3.13513 0.00319 -0.00099 -3.13936 3.13920 0.00083 -0.00086 3.13750 -3.13917 -0.00081 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00004 0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00008 0.00010 0.00029 0.00030 0.00033 0.00033 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00005 0.00024 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00004 0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00008 0.00010 0.00029 0.00030 0.00033 0.00033 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00005 0.00024 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.63414 2.67298 2.51729 2.61684 2.04748 2.64860 2.04920 2.66632 2.70015 2.60571 2.05128 2.56194 2.36726 2.35295 2.65737 2.65838 2.69102 2.61974 2.05015 2.62042 2.04982 2.63869 2.04843 2.63781 2.04857 2.05016 1.82847 1.81755 2.09842 2.08335 2.10142 2.09450 2.07163 2.11706 2.08745 2.09327 2.10242 2.11131 2.08957 2.08231 2.07526 2.10341 2.10446 2.09937 1.99020 2.19362 2.13264 1.13469 2.11351 2.08967 2.07975 2.07806 2.09826 2.10685 2.07715 2.09766 2.10836 2.09320 2.09193 2.09806 2.09379 2.09121 2.09818 2.11065 2.08575 2.08678 1.92637 1.97122 3.26733 3.14336 3.09605 3.19862 0.00015 3.13922 -3.13969 -0.00062 0.00172 -3.13975 3.14154 0.00007 3.13904 -0.00079 0.00467 3.13624 -3.13434 -0.00276 -0.01144 3.12911 3.14023 -0.00241 0.01319 -3.13928 -3.12736 0.00336 1.29090 -1.85172 2.78636 -0.42753 -0.44319 2.62610 -0.00824 3.13321 -3.13895 0.00251 3.13477 -0.00670 1.43093 -1.73258 -0.00481 -3.13961 3.11219 -0.02261 0.00298 3.13802 -3.11416 0.02088 0.00377 -3.13642 3.13854 -0.00166 -0.00012 3.13819 -3.13512 0.00319 -0.00100 -3.13936 3.13920 0.00083 -0.00087 3.13749 -3.13917 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000837 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.201850e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 9 9 11 11 11 12 12 13 13 14 14 16 16 18 23 26 2 6 23 3 24 4 7 5 9 6 8 26 10 22 12 13 22 14 15 16 17 18 19 18 20 21 25 27 1.3939 1.4145 1.3321 1.3848 1.0835 1.4016 1.0844 1.411 1.4289 1.3789 1.0855 1.3557 1.2527 1.2451 1.4062 1.4068 1.424 1.3863 1.0849 1.3867 1.0847 1.3963 1.084 1.3959 1.0841 1.0849 0.9676 0.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 10 12 12 13 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 6 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 23 26 6 23 23 3 24 24 4 7 7 5 9 9 6 8 8 5 26 26 10 22 13 22 22 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 25 27 120.2304 119.3656 120.4039 120.0061 118.6955 121.2983 119.602 119.9358 120.4597 120.9688 119.7229 119.3082 118.9042 120.5164 120.5764 120.2846 114.0311 125.6844 122.1911 65.0131 121.095 119.7304 119.1599 119.064 120.2214 120.7135 119.0122 120.1867 120.8 119.9315 119.8586 120.2098 119.9654 119.8176 120.2167 120.9315 119.5045 119.5637 110.3747 112.9424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 4 9 4 9 22 9 22 11 22 10 10 10 -1 -1 -2 187.2042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1034 177.39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 23 23 2 2 23 23 2 6 1 1 24 24 2 2 7 7 3 3 9 9 3 5 3 3 5 5 4 4 8 8 1 5 10 10 13 13 22 22 12 12 22 22 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 2 2 2 2 6 6 6 6 23 23 3 3 3 3 4 4 4 4 5 5 5 5 9 9 11 11 11 11 6 6 6 6 26 26 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 3 24 3 24 5 26 5 26 25 25 4 7 4 7 5 9 5 9 6 8 6 8 10 10 12 13 12 13 1 26 1 26 27 27 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 0.0083 179.8638 -179.8911 -0.0355 0.099 -179.8939 179.9973 0.0044 179.8546 -0.0445 0.2673 179.6934 -179.5844 -0.1583 -0.6547 179.2842 179.9222 -0.1389 0.7556 -179.8674 -179.1836 0.1934 73.9585 -106.1015 159.6298 -24.5128 -25.4118 150.4455 -0.4725 179.5196 -179.8491 0.143 179.6117 -0.3808 81.9725 -99.2834 -0.2756 -179.8866 178.3157 -1.2953 0.1709 179.7954 -178.4283 1.1962 0.2159 -179.7042 179.8248 -0.0953 -0.0075 179.8049 -179.6296 0.1829 -0.057 -179.872 179.8628 0.0478 -0.0494 179.7654 -179.8611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0136583838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1486 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AuxInfo=1/0/N:1;2;3;4;5;6;9;11;12;13;14;16;18;22;23;26;7;8;10;15;17;19;20;21;24;25;27/rA:27nC0C0C0C0C0C0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0O0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4281,-3.9866,.0371;1.586,-3.2442,-.1891;1.5155,-1.865,-.2907;.2763,-1.2235,-.1592;-.9045,-1.9635,.0619;-.8216,-3.3361,.1634;2.4177,-1.2881,-.4617;-1.8607,-1.4593,.1605;.2028,.2007,-.2483;.3149,.8079,-1.3383;-.0211,2.8546,-.0843;-1.2365,3.4987,-.3766;1.1072,3.5855,.3298;-1.3168,4.8765,-.2464;-2.0985,2.9208,-.693;1.0084,4.9633,.4521;2.0365,3.0732,.5547;-.1983,5.6038,.1656;-2.2488,5.3857,-.4638;1.8689,5.539,.7733;-.2695,6.6816,.2671;.067,1.4364,-.1784;.5109,-5.3125,.1348;2.5302,-3.7677,-.2797;-.3641,-5.6939,.2933;-1.862,-4.1771,.3831;-2.7026,-3.7183,.4724; 0.000000 1.393930 0.000000 2.406502 1.384770 0.000000 2.774231 2.408208 1.401577 0.000000 2.422648 2.811692 2.447532 1.410956 0.000000 1.414480 2.434994 2.798697 2.402677 1.378882 0.000000 3.389539 2.142944 1.084392 2.163621 3.430333 3.883061 0.000000 3.411898 3.897141 3.430281 2.173595 1.085491 2.145315 4.326771 0.000000 4.203050 3.712679 2.447837 1.428857 2.450750 3.705170 2.677288 2.679679 0.000000 4.989118 4.399478 3.111715 2.349066 3.335870 4.551899 3.095671 3.481329 1.252716 0.000000 6.856999 6.307867 4.967713 4.089599 4.900597 6.247195 4.822109 4.696091 2.668378 2.423775 0.000000 7.679291 7.312199 6.029080 4.963345 5.489823 6.868684 6.022818 5.025875 3.600680 3.251533 1.406220 0.000000 7.608155 6.866130 5.500878 4.904712 5.908530 7.187333 5.108484 5.855528 3.550953 3.335531 1.406753 2.449435 0.000000 9.037707 8.624149 7.312447 6.305226 6.859397 8.237805 7.210846 6.372111 4.916580 4.517624 2.406934 1.386307 2.806213 0.000000 7.391150 7.199774 6.010531 4.806230 5.084519 6.443120 6.177757 4.468827 3.590658 3.271930 2.165699 1.084894 3.429945 2.152942 0.000000 8.978233 8.252702 6.887200 6.259812 7.196617 8.503651 6.473125 7.040251 4.880710 4.577512 2.407064 2.805551 1.386666 2.429389 3.890383 0.000000 7.259221 6.377015 5.037071 4.697860 5.853321 7.028674 4.494458 5.990600 3.501258 3.417498 2.165666 3.429460 1.084720 3.890852 4.321836 2.154027 0.000000 9.611696 9.033094 7.676454 6.851469 7.600908 8.961660 7.398382 7.256072 5.433763 5.052341 2.766219 2.409012 2.409329 1.396337 3.397958 1.395868 3.398490 0.000000 9.759964 9.447565 8.171430 7.081697 7.489647 8.860104 8.143493 6.884361 5.739447 5.319235 3.393076 2.143167 3.890142 1.083981 2.480096 3.409704 4.974803 2.155914 0.000000 9.662073 8.840341 7.488412 7.009819 8.030318 9.294064 6.959670 7.953707 5.684827 5.409020 3.393194 3.889561 2.143119 3.409898 4.974415 1.084059 2.481145 2.155629 4.302169 0.000000 10.693448 10.108036 8.748778 7.935358 8.670829 10.033484 8.442098 8.295598 6.518494 6.117163 3.851113 3.388274 3.388942 2.149162 4.290728 2.149375 4.291935 1.084899 2.476077 2.476734 0.000000 5.439298 4.920937 3.606921 2.668198 3.544178 4.866623 3.609597 3.495141 1.245129 1.342348 1.424024 2.447744 2.441097 3.708643 2.675382 3.704336 2.663746 4.189963 4.587085 4.580806 5.274802 0.000000 1.332095 2.353431 3.616062 4.106297 3.636547 2.383780 4.493021 4.524663 5.535092 6.298218 8.187354 8.997353 8.920135 10.358700 8.676533 10.292687 8.533735 10.939378 11.064655 10.954814 12.020198 6.770772 0.000000 2.137130 1.083482 2.156477 3.401183 3.894782 3.408446 2.488816 4.980268 4.600700 5.192725 7.099520 8.185290 7.514461 9.461746 8.144500 8.892804 6.909344 9.770838 10.327582 9.389487 10.831725 5.758566 2.576017 0.000000 1.899519 3.168069 4.305219 4.538695 3.776451 2.405265 5.264910 4.493300 5.946543 6.737686 8.563730 9.258191 9.395454 10.627027 8.842796 10.746364 9.093657 11.299677 11.264282 11.462822 12.375916 7.158936 0.967579 3.523588 0.000000 2.323915 3.617524 4.148232 3.686543 2.433143 1.355721 5.232200 2.726972 4.881365 5.705493 7.283721 7.738654 8.311339 9.091897 7.182986 9.580735 8.233837 9.923819 9.608089 10.415181 10.975506 5.962271 2.642246 4.460811 2.133654 0.000000 3.172157 4.365112 4.670068 3.936606 2.545777 1.944123 5.744174 2.430911 4.931474 5.733268 7.120609 7.413175 8.238998 8.735464 6.767677 9.441442 8.281971 9.657501 9.163294 10.328952 10.682697 5.887752 3.603054 5.286835 3.066551 0.961805 0.000000 1.9244572 0.1758310 0.1628241 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= 352 353 353 353 353 MxSgAt= 27 MxSgA2= 27. 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= 359 RedAO= T EigKep= 2.12D-06 NBF= 359 NBsUse= 356 1.00D-06 EigRej= 7.92D-07 NBFU= 356 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= 352 353 353 353 353 MxSgAt= 27 MxSgA2= 27. 1 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2952789386 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 1.97D-14 1.19D-09 XBig12= 1.87D-01 1.53D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.97D-14 1.19D-09 XBig12= 3.29D-02 3.23D-02. 78 vectors produced by pass 2 Test12= 1.97D-14 1.19D-09 XBig12= 1.36D-03 4.97D-03. 78 vectors produced by pass 3 Test12= 1.97D-14 1.19D-09 XBig12= 1.70D-05 4.45D-04. 78 vectors produced by pass 4 Test12= 1.97D-14 1.19D-09 XBig12= 1.34D-07 4.56D-05. 78 vectors produced by pass 5 Test12= 1.97D-14 1.19D-09 XBig12= 8.53D-10 2.89D-06. 78 vectors produced by pass 6 Test12= 1.97D-14 1.19D-09 XBig12= 8.37D-12 3.25D-07. 71 vectors produced by pass 7 Test12= 1.97D-14 1.19D-09 XBig12= 8.69D-13 8.31D-08. 50 vectors produced by pass 8 Test12= 1.97D-14 1.19D-09 XBig12= 5.10D-14 2.21D-08. 30 vectors produced by pass 9 Test12= 1.97D-14 1.19D-09 XBig12= 7.16D-15 9.88D-09. 29 vectors produced by pass 10 Test12= 1.97D-14 1.19D-09 XBig12= 2.17D-14 1.30D-08. 27 vectors produced by pass 11 Test12= 1.97D-14 1.19D-09 XBig12= 3.43D-14 1.42D-08. 17 vectors produced by pass 12 Test12= 1.97D-14 1.19D-09 XBig12= 1.60D-14 1.15D-08. 8 vectors produced by pass 13 Test12= 1.97D-14 1.19D-09 XBig12= 4.31D-15 4.82D-09. 8 vectors produced by pass 14 Test12= 1.97D-14 1.19D-09 XBig12= 5.26D-15 5.75D-09. 8 vectors produced by pass 15 Test12= 1.97D-14 1.19D-09 XBig12= 1.50D-14 8.81D-09. 8 vectors produced by pass 16 Test12= 1.97D-14 1.19D-09 XBig12= 7.01D-15 6.68D-09. 8 vectors produced by pass 17 Test12= 1.97D-14 1.19D-09 XBig12= 8.79D-15 8.26D-09. 8 vectors produced by pass 18 Test12= 1.97D-14 1.19D-09 XBig12= 7.92D-15 7.51D-09. 7 vectors produced by pass 19 Test12= 1.97D-14 1.19D-09 XBig12= 3.42D-15 5.27D-09. 7 vectors produced by pass 20 Test12= 1.97D-14 1.19D-09 XBig12= 7.24D-15 6.73D-09. 7 vectors produced by pass 21 Test12= 1.97D-14 1.19D-09 XBig12= 7.60D-15 6.12D-09. 7 vectors produced by pass 22 Test12= 1.97D-14 1.19D-09 XBig12= 3.85D-15 4.36D-09. 7 vectors produced by pass 23 Test12= 1.97D-14 1.19D-09 XBig12= 9.36D-15 8.04D-09. 7 vectors produced by pass 24 Test12= 1.97D-14 1.19D-09 XBig12= 9.74D-15 6.96D-09. 7 vectors produced by pass 25 Test12= 1.97D-14 1.19D-09 XBig12= 4.09D-15 4.63D-09. 7 vectors produced by pass 26 Test12= 1.97D-14 1.19D-09 XBig12= 5.78D-15 6.38D-09. 7 vectors produced by pass 27 Test12= 1.97D-14 1.19D-09 XBig12= 3.12D-15 5.10D-09. 7 vectors produced by pass 28 Test12= 1.97D-14 1.19D-09 XBig12= 8.43D-15 6.92D-09. 4 vectors produced by pass 29 Test12= 1.97D-14 1.19D-09 XBig12= 4.14D-15 5.01D-09. 4 vectors produced by pass 30 Test12= 1.97D-14 1.19D-09 XBig12= 5.95D-15 6.75D-09. 3 vectors produced by pass 31 Test12= 1.97D-14 1.19D-09 XBig12= 3.77D-15 4.42D-09. 1 vectors produced by pass 32 Test12= 1.97D-14 1.19D-09 XBig12= 4.28D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 900 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 185.897 -7.371 297.303 3.699 2.198 103.531 -6.92989609e-01 1.90534128e+00 -3.49164744e-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 24 25 26 27 6 6 6 6 6 6 1 1 6 1 6 6 6 6 1 6 1 6 1 1 1 6 8 1 1 8 1 -0.002847951 0.010641671 -0.000521985 0.003205002 -0.003142330 -0.000069215 0.003075053 0.002021778 -0.000822684 -0.000933104 -0.000841409 0.001112174 -0.003626558 0.002469265 0.000057513 0.008858379 0.004087049 -0.001467759 -0.004162231 -0.002760674 0.000736240 0.004382301 -0.001871568 -0.000346642 0.000396954 0.003311776 -0.002038504 0.000002784 -0.001159826 0.000281262 0.000196251 -0.000947714 -0.000495232 -0.003178809 -0.002550667 -0.001241946 0.003797689 -0.002253809 0.000809036 -0.003462384 0.001674631 -0.000566762 0.003976045 0.002642318 0.001272937 0.002936085 0.001967020 0.001028341 -0.004357280 0.002326488 -0.001018338 -0.000158818 0.004176015 0.000279450 0.004492153 -0.002565427 0.000977844 -0.004082770 -0.002925537 -0.001355710 0.000298302 -0.005227011 -0.000347545 -0.000652904 -0.001246958 0.002010882 -0.000335689 -0.006601551 0.000639535 -0.004175541 0.002950310 0.000231539 0.001429968 -0.001261111 -0.000104737 -0.005444054 -0.001939786 0.000921776 0.000371125 -0.000972942 0.000038530 0.010641671 0.002883704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.018814195047 -690.018892216322 -0.000078021275 -690.018896989398 -0.000004773076 -690.018897475365 -0.000000485967 -690.018897591789 -0.000000116423 -690.018897599589 -0.000000007801 -690.018897600782 -0.000000001192 -690.018897600939 -0.000000000158 -690.018897600958 -0.000000000019 -690.018897600938 0.000000000020 -690.018897600922 0.000000000016 -690.018897601 11 6.837471480421e+02 -3.418310842553e+03 1.128947368620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411709 IEndB= 411709 NGot= 2952790016 MDV= 2952524188 LenX= 2952524188 LenY= 2952394866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT20813S Fri Jan 3 12:32:04 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 11 12 13 14 16 18 22 23 26 C C C C C C C C C C C C C C O O -0.090205 0.589672 -0.494750 0.440566 -0.041713 0.288768 -0.123157 -0.112426 0.178394 0.149242 0.063794 0.053064 0.091659 0.271269 -0.070107 -0.194071 1.00000 -10.50969 -10.49461 -10.48578 -10.46889 -10.46865 -10.46442 -10.45950 -10.45630 -10.44981 -10.44949 -10.43947 -1.32416 -1.29376 -1.16254 -1.11912 -1.09975 -1.02428 -1.00162 -0.99989 -0.99362 -0.89512 -0.88277 -0.87102 -0.85414 -0.79819 -0.78680 -0.78357 -0.74555 -0.73168 -0.72189 -0.71745 -0.69959 -0.66906 -0.66710 -0.66487 -0.65882 -0.64532 -0.62442 -0.61430 -0.60388 -0.59596 -0.58786 -0.58536 -0.57276 -0.56849 -0.55552 -0.49127 -0.48030 -0.46398 -0.42765 -0.16495 -0.11046 -0.08664 -0.08414 -0.07446 -0.06465 -0.04684 -0.03404 -0.03173 -0.02162 -0.01552 -0.01228 -0.00737 -0.00031 0.00246 0.01231 0.01706 0.02033 0.02504 0.02775 0.03021 0.04237 0.04339 0.04786 0.04998 0.06001 0.06345 0.06848 0.07461 0.08125 0.08561 0.08763 0.09480 0.09976 0.10194 0.10413 0.10805 0.10982 0.11211 0.11436 0.11702 0.11754 0.12304 0.12918 0.13549 0.14270 0.14754 0.14948 0.15535 0.15988 0.16706 0.17013 0.17282 0.17563 0.18110 0.18313 0.18737 0.18927 0.19579 0.19846 0.20833 0.21105 0.21523 0.21686 0.22370 0.22628 0.23113 0.23357 0.23796 0.24345 0.24962 0.25192 0.25793 0.26634 0.27530 0.27923 0.28220 0.28645 0.30081 0.30389 0.30737 0.31329 0.32647 0.32939 0.33449 0.34251 0.35816 0.36577 0.38933 0.39852 0.40874 0.43795 0.50274 0.52355 0.54933 0.56462 0.58160 0.59104 0.59661 0.61913 0.63033 0.63867 0.65328 0.65777 0.65888 0.66568 0.67242 0.68028 0.68902 0.69627 0.69761 0.70404 0.70686 0.71325 0.71741 0.72879 0.73371 0.74530 0.75726 0.76217 0.76682 0.78275 0.78887 0.79469 0.80780 0.81240 0.83719 0.87238 0.87374 0.88510 0.89548 0.90879 0.91965 0.93029 0.96150 0.96986 0.97460 0.99443 1.00133 1.02040 1.03225 1.03786 1.05331 1.07265 1.07740 1.08611 1.09622 1.11376 1.11962 1.12295 1.13526 1.14963 1.16000 1.16796 1.17334 1.20362 1.20888 1.21636 1.23270 1.24124 1.25445 1.26736 1.28687 1.28829 1.29506 1.30115 1.30849 1.32036 1.32992 1.33328 1.34138 1.35144 1.35418 1.35899 1.36986 1.37941 1.39974 1.42826 1.45238 1.47938 1.53985 1.55961 1.59203 1.62753 1.66616 1.68168 1.70132 1.72217 1.73573 1.75019 1.77058 1.79113 1.80259 1.82320 1.82833 1.84846 1.86187 1.87511 1.87744 1.88695 1.89608 1.90174 1.91609 1.92748 1.92952 1.95586 1.96586 1.97083 1.99418 2.00260 2.01920 2.02873 2.04248 2.07937 2.09679 2.15090 2.17097 2.19892 2.21860 2.23086 2.23562 2.24456 2.27329 2.29915 2.31497 2.33763 2.33987 2.34218 2.35674 2.35938 2.36898 2.40323 2.41016 2.41634 2.43449 2.43841 2.44585 2.45434 2.46748 2.47143 2.48734 2.51192 2.52136 2.52716 2.54556 2.54896 2.56741 2.57541 2.58419 2.60699 2.62069 2.64557 2.65439 2.68453 2.69501 2.71157 2.73376 2.74582 2.76615 2.79110 2.82880 2.83904 2.91791 2.96147 3.00129 3.00945 3.04966 3.06869 3.09988 3.13101 3.13715 3.16728 3.23802 3.23959 3.27417 3.30312 3.33097 3.37609 3.41719 3.45258 3.49713 3.51457 3.53069 3.78394 3.86726 4.18888 4.21113 4.24708 4.25352 4.25935 4.26549 4.34548 4.38301 4.41351 4.45763 4.46026 4.54419 4.63339 4.77728 4.92554 5.06478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C H H C H C C C C H C H C H H H C O H H O H -0.072482 0.380910 -0.676109 0.457901 -0.212454 0.291082 0.191936 0.178810 -0.367596 0.240124 -0.074447 -0.085206 -0.055709 -0.103294 0.194243 -0.140436 0.198054 -0.112552 0.198681 0.199666 0.200321 0.230088 -0.482911 0.206383 0.410177 -0.598499 0.403317 1.00000 -6.81332037e-01 1.78845228e+00 -3.52066387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7318 4.5458 -0.8949 4.9461 -68.2423 -24.0822 -92.0394 6.9255 -0.1676 -1.1806 -6.7877 37.3725 -30.5848 6.9255 -0.1676 -1.1806 -21.5229 153.3427 -0.4056 -46.2527 -19.0811 2.3886 -1.5529 -14.0503 23.6454 20.6067 -559.6310 -5082.6287 -146.5872 91.3499 -7.8879 191.8742 45.8706 -1.3912 3.2807 -1066.9342 -149.2331 -1289.2055 -4.9719 34.1615 26.3739 0 -690.0188976 9.002E-9 9.501E-6 -5.0464614,27.7855182,-22.7390568,5.1489055,-0.1245848,-0.8777187 C01 [X(C14H11O2)] -0.6638013 1.7719766 -0.3529025 0.000011236 0.000000057 -0.000005289 0.000007905 0.000004009 -0.000014772 0.000003341 0.000004229 -0.000014046 0.000002880 0.000000596 -0.000002919 0.000006202 -0.000001866 0.000006661 0.000010537 -0.000001963 0.000005638 0.000000121 0.000005788 -0.000021152 0.000006526 -0.000004904 0.000015255 -0.000001751 0.000005314 -0.000004547 -0.000012255 0.000001673 0.000002649 -0.000006187 0.000000916 0.000000155 -0.000010749 -0.000003414 0.000011600 -0.000004620 0.000001974 -0.000008622 -0.000013165 -0.000002744 0.000012991 -0.000011558 -0.000004770 0.000018921 -0.000007122 0.000002397 -0.000006691 -0.000001924 0.000004959 -0.000016424 -0.000011390 -0.000000076 0.000003522 -0.000015570 -0.000005510 0.000021081 -0.000006176 0.000004136 -0.000014137 -0.000012836 -0.000001189 0.000004575 -0.000003146 -0.000005325 -0.000001142 0.000016400 0.000001366 -0.000006684 0.000007549 0.000006498 -0.000023032 0.000013828 0.000001190 0.000001465 0.000017629 -0.000006355 0.000013413 0.000014292 -0.000006984 0.000021529 200.1486 AuxInfo=1/0/N:1;2;3;4;5;6;9;11;12;13;14;16;18;22;23;26;7;8;10;15;17;19;20;21;24;25;27/rA:27nC0C0C0C0C0C0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0O0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4281,-3.9866,.0371;1.586,-3.2442,-.1891;1.5155,-1.865,-.2907;.2763,-1.2235,-.1592;-.9045,-1.9635,.0619;-.8216,-3.3361,.1634;2.4177,-1.2881,-.4617;-1.8607,-1.4593,.1605;.2028,.2007,-.2483;.3149,.8079,-1.3383;-.0211,2.8546,-.0843;-1.2365,3.4987,-.3766;1.1072,3.5855,.3298;-1.3168,4.8765,-.2464;-2.0985,2.9208,-.693;1.0084,4.9633,.4521;2.0365,3.0732,.5547;-.1983,5.6038,.1656;-2.2488,5.3857,-.4638;1.8689,5.539,.7733;-.2695,6.6816,.2671;.067,1.4364,-.1784;.5109,-5.3125,.1349;2.5302,-3.7677,-.2797;-.3641,-5.6939,.2933;-1.862,-4.1771,.3831;-2.7026,-3.7183,.4724; Gaussian 09 GINC-KIMIK2170 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 0 0 0 0 200.1486 AuxInfo=1/0/N:1;2;3;4;5;6;9;11;12;13;14;16;18;22;23;26;7;8;10;15;17;19;20;21;24;25;27/rA:27nC0C0C0C0C0C0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0O0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4281,-3.9866,.0371;1.586,-3.2442,-.1891;1.5155,-1.865,-.2907;.2763,-1.2235,-.1592;-.9045,-1.9635,.0619;-.8216,-3.3361,.1634;2.4177,-1.2881,-.4617;-1.8607,-1.4593,.1605;.2028,.2007,-.2483;.3149,.8079,-1.3383;-.0211,2.8546,-.0843;-1.2365,3.4987,-.3766;1.1072,3.5855,.3298;-1.3168,4.8765,-.2464;-2.0985,2.9208,-.693;1.0084,4.9633,.4521;2.0365,3.0732,.5547;-.1983,5.6038,.1656;-2.2488,5.3857,-.4638;1.8689,5.539,.7733;-.2695,6.6816,.2671;.067,1.4364,-.1784;.5109,-5.3125,.1348;2.5302,-3.7677,-.2797;-.3641,-5.6939,.2933;-1.862,-4.1771,.3831;-2.7026,-3.7183,.4724; 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 24 25 26 27 12 12 12 12 12 12 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 16 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 0 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-26248.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 9 9 11 11 11 12 12 13 13 14 14 16 16 18 23 26 2 6 23 3 24 4 7 5 9 6 8 26 10 22 12 13 22 14 15 16 17 18 19 18 20 21 25 27 1.3939 1.4145 1.3321 1.3848 1.0835 1.4016 1.0844 1.411 1.4289 1.3789 1.0855 1.3557 1.2527 1.2451 1.4062 1.4068 1.424 1.3863 1.0849 1.3867 1.0847 1.3963 1.084 1.3959 1.0841 1.0849 0.9676 0.9618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 10 12 12 13 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 6 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 23 26 6 23 23 3 24 24 4 7 7 5 9 9 6 8 8 5 26 26 10 22 13 22 22 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 25 27 120.2304 119.3656 120.4039 120.0061 118.6955 121.2983 119.602 119.9358 120.4597 120.9688 119.7229 119.3082 118.9042 120.5164 120.5764 120.2846 114.0311 125.6844 122.1911 65.0131 121.095 119.7304 119.1599 119.064 120.2214 120.7135 119.0122 120.1867 120.8 119.9315 119.8586 120.2098 119.9654 119.8176 120.2167 120.9315 119.5045 119.5637 110.3747 112.9424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 4 9 4 9 9 22 9 22 22 11 22 11 10 10 10 10 -1 -1 -2 -2 187.2042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1034 177.39 183.272 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 23 23 2 2 23 23 2 6 1 1 24 24 2 2 7 7 3 3 9 9 3 5 3 3 5 5 4 4 8 8 1 5 10 10 13 13 22 22 12 12 22 22 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 2 2 2 2 6 6 6 6 23 23 3 3 3 3 4 4 4 4 5 5 5 5 9 9 11 11 11 11 6 6 6 6 26 26 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 3 24 3 24 5 26 5 26 25 25 4 7 4 7 5 9 5 9 6 8 6 8 10 10 12 13 12 13 1 26 1 26 27 27 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 0.0083 179.8638 -179.8911 -0.0355 0.099 -179.8939 179.9973 0.0044 179.8546 -0.0445 0.2673 179.6934 -179.5844 -0.1583 -0.6547 179.2842 179.9222 -0.1389 0.7556 -179.8674 -179.1836 0.1934 73.9585 -106.1015 159.6298 -24.5128 -25.4118 150.4455 -0.4725 179.5196 -179.8491 0.143 179.6117 -0.3808 81.9725 -99.2834 -0.2756 -179.8866 178.3157 -1.2953 0.1709 179.7954 -178.4283 1.1962 0.2159 -179.7042 179.8248 -0.0953 -0.0075 179.8049 -179.6296 0.1829 -0.057 -179.872 179.8628 0.0478 -0.0494 179.7654 -179.8611 -0.0462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04581 0.00022 0.00257 0.00623 0.01137 0.01210 0.01269 0.01660 0.01705 0.01747 0.01766 0.01961 0.02084 0.02141 0.02408 0.02593 0.02638 0.02711 0.02851 0.02878 0.02954 0.02977 0.03333 0.03534 0.06275 0.07492 0.11290 0.11348 0.11511 0.11739 0.11992 0.12145 0.12467 0.12575 0.12937 0.15450 0.15804 0.16763 0.18274 0.18870 0.19263 0.19300 0.19569 0.19606 0.20243 0.23136 0.24288 0.26325 0.29185 0.34507 0.35900 0.36506 0.36832 0.36865 0.37012 0.37082 0.37227 0.37253 0.37436 0.37543 0.41155 0.42793 0.43415 0.43454 0.45917 0.47371 0.47461 0.48185 0.50455 0.52661 0.52688 0.53770 0.55395 0.56034 0.94382 A20 R13 A41 A42 D36 1 -0.56052 0.48751 -0.46590 0.33866 -0.15483 R17 R9 D23 A19 D27 Angle between quadratic step and forces= 85.97 degrees. 1 2 0.00038792 0.00000006 0.00000004 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 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.63415 2.67298 2.51729 2.61684 2.04749 2.64860 2.04920 2.66632 2.70015 2.60571 2.05128 2.56194 2.36729 2.35295 2.65737 2.65838 2.69101 2.61974 2.05015 2.62042 2.04982 2.63869 2.04843 2.63781 2.04857 2.05016 1.82846 1.81755 2.09842 2.08332 2.10144 2.09450 2.07163 2.11706 2.08745 2.09328 2.10242 2.11130 2.08956 2.08232 2.07527 2.10341 2.10446 2.09936 1.99022 2.19361 2.13264 1.13469 2.11351 2.08969 2.07973 2.07806 2.09826 2.10685 2.07716 2.09765 2.10836 2.09320 2.09193 2.09806 2.09379 2.09121 2.09818 2.11065 2.08575 2.08678 1.92640 1.97122 3.26733 3.14340 3.09604 3.19870 0.00014 3.13922 -3.13969 -0.00062 0.00173 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00005 -0.00012 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00025 0.00028 0.00058 0.00058 0.00061 0.00061 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00035 0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00004 -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 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00005 -0.00012 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00025 0.00028 0.00058 0.00058 0.00061 0.00061 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00035 0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 2.63414 2.67298 2.51729 2.61684 2.04748 2.64859 2.04920 2.66632 2.70015 2.60571 2.05128 2.56194 2.36725 2.35295 2.65737 2.65838 2.69101 2.61974 2.05015 2.62042 2.04982 2.63869 2.04843 2.63781 2.04857 2.05016 1.82846 1.81755 2.09842 2.08334 2.10142 2.09450 2.07163 2.11706 2.08745 2.09327 2.10242 2.11131 2.08956 2.08231 2.07526 2.10341 2.10446 2.09937 1.99020 2.19362 2.13264 1.13470 2.11351 2.08967 2.07975 2.07806 2.09826 2.10685 2.07715 2.09766 2.10836 2.09320 2.09193 2.09806 2.09379 2.09121 2.09818 2.11065 2.08575 2.08678 1.92637 1.97122 3.26734 3.14335 3.09609 3.19858 0.00014 3.13922 -3.13969 -0.00061 0.00172 -3.13975 3.14154 0.00007 3.13904 -0.00078 0.00467 3.13625 -3.13433 -0.00276 -0.01144 3.12912 3.14023 -0.00240 0.01319 -3.13928 -3.12737 0.00335 1.29107 -1.85154 2.78665 -0.42725 -0.44291 2.62638 -0.00824 3.13321 -3.13895 0.00251 3.13478 -0.00668 1.43104 -1.73248 -0.00481 -3.13961 3.11218 -0.02261 0.00298 3.13802 -3.11416 0.02089 0.00377 -3.13642 3.13854 -0.00166 -0.00012 3.13819 -3.13512 0.00319 -0.00100 -3.13936 3.13919 0.00083 -0.00087 3.13749 -3.13917 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001507 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.320112e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 9 9 11 11 11 12 12 13 13 14 14 16 16 18 23 26 2 6 23 3 24 4 7 5 9 6 8 26 10 22 12 13 22 14 15 16 17 18 19 18 20 21 25 27 1.3939 1.4145 1.3321 1.3848 1.0835 1.4016 1.0844 1.411 1.4289 1.3789 1.0855 1.3557 1.2527 1.2451 1.4062 1.4068 1.424 1.3863 1.0849 1.3867 1.0847 1.3963 1.084 1.3959 1.0841 1.0849 0.9676 0.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 10 12 12 13 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 6 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 23 26 6 23 23 3 24 24 4 7 7 5 9 9 6 8 8 5 26 26 10 22 13 22 22 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 25 27 120.2304 119.3656 120.4039 120.0061 118.6955 121.2983 119.602 119.9358 120.4597 120.9688 119.7229 119.3082 118.9042 120.5164 120.5764 120.2846 114.0311 125.6844 122.1911 65.0131 121.095 119.7304 119.1599 119.064 120.2214 120.7135 119.0122 120.1867 120.8 119.9315 119.8586 120.2098 119.9654 119.8176 120.2167 120.9315 119.5045 119.5637 110.3747 112.9424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 4 9 4 9 22 9 22 11 22 10 10 10 -1 -1 -2 187.2042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1034 177.39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 23 23 2 2 23 23 2 6 1 1 24 24 2 2 7 7 3 3 9 9 3 5 3 3 5 5 4 4 8 8 1 5 10 10 13 13 22 22 12 12 22 22 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 2 2 2 2 6 6 6 6 23 23 3 3 3 3 4 4 4 4 5 5 5 5 9 9 11 11 11 11 6 6 6 6 26 26 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 3 24 3 24 5 26 5 26 25 25 4 7 4 7 5 9 5 9 6 8 6 8 10 10 12 13 12 13 1 26 1 26 27 27 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 0.0083 179.8638 -179.8911 -0.0355 0.099 -179.8939 179.9973 0.0044 179.8546 -0.0445 0.2673 179.6934 -179.5844 -0.1583 -0.6547 179.2842 179.9222 -0.1389 0.7556 -179.8674 -179.1836 0.1934 73.9585 -106.1015 159.6298 -24.5128 -25.4118 150.4455 -0.4725 179.5196 -179.8491 0.143 179.6117 -0.3808 81.9725 -99.2834 -0.2756 -179.8866 178.3157 -1.2953 0.1709 179.7954 -178.4283 1.1962 0.2159 -179.7042 179.8248 -0.0953 -0.0075 179.8049 -179.6296 0.1829 -0.057 -179.872 179.8628 0.0478 -0.0494 179.7654 -179.8611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 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 -0.0136992604 0.000000 1.393930 0.000000 2.406502 1.384770 0.000000 2.774231 2.408208 1.401577 0.000000 2.422648 2.811692 2.447532 1.410956 0.000000 1.414480 2.434994 2.798697 2.402677 1.378882 0.000000 3.389539 2.142944 1.084392 2.163621 3.430333 3.883061 0.000000 3.411898 3.897141 3.430281 2.173595 1.085491 2.145315 4.326771 0.000000 4.203050 3.712679 2.447837 1.428857 2.450750 3.705170 2.677288 2.679679 0.000000 4.989118 4.399478 3.111715 2.349066 3.335870 4.551899 3.095671 3.481329 1.252716 0.000000 6.856999 6.307867 4.967713 4.089599 4.900597 6.247195 4.822109 4.696091 2.668378 2.423775 0.000000 7.679291 7.312199 6.029080 4.963345 5.489823 6.868684 6.022818 5.025875 3.600680 3.251533 1.406220 0.000000 7.608155 6.866130 5.500878 4.904712 5.908530 7.187333 5.108484 5.855528 3.550953 3.335531 1.406753 2.449435 0.000000 9.037707 8.624149 7.312447 6.305226 6.859397 8.237805 7.210846 6.372111 4.916580 4.517624 2.406934 1.386307 2.806213 0.000000 7.391150 7.199774 6.010531 4.806230 5.084519 6.443120 6.177757 4.468827 3.590658 3.271930 2.165699 1.084894 3.429945 2.152942 0.000000 8.978233 8.252702 6.887200 6.259812 7.196617 8.503651 6.473125 7.040251 4.880710 4.577512 2.407064 2.805551 1.386666 2.429389 3.890383 0.000000 7.259221 6.377015 5.037071 4.697860 5.853321 7.028674 4.494458 5.990600 3.501258 3.417498 2.165666 3.429460 1.084720 3.890852 4.321836 2.154027 0.000000 9.611696 9.033094 7.676454 6.851469 7.600908 8.961660 7.398382 7.256072 5.433763 5.052341 2.766219 2.409012 2.409329 1.396337 3.397958 1.395868 3.398490 0.000000 9.759964 9.447565 8.171430 7.081697 7.489647 8.860104 8.143493 6.884361 5.739447 5.319235 3.393076 2.143167 3.890142 1.083981 2.480096 3.409704 4.974803 2.155914 0.000000 9.662073 8.840341 7.488412 7.009819 8.030318 9.294064 6.959670 7.953707 5.684827 5.409020 3.393194 3.889561 2.143119 3.409898 4.974415 1.084059 2.481145 2.155629 4.302169 0.000000 10.693448 10.108036 8.748778 7.935358 8.670829 10.033484 8.442098 8.295598 6.518494 6.117163 3.851113 3.388274 3.388942 2.149162 4.290728 2.149375 4.291935 1.084899 2.476077 2.476734 0.000000 5.439298 4.920937 3.606921 2.668198 3.544178 4.866623 3.609597 3.495141 1.245129 1.342348 1.424024 2.447744 2.441097 3.708643 2.675382 3.704336 2.663746 4.189963 4.587085 4.580806 5.274802 0.000000 1.332095 2.353431 3.616062 4.106297 3.636547 2.383780 4.493021 4.524663 5.535092 6.298218 8.187354 8.997353 8.920135 10.358700 8.676533 10.292687 8.533735 10.939378 11.064655 10.954814 12.020198 6.770772 0.000000 2.137130 1.083482 2.156477 3.401183 3.894782 3.408446 2.488816 4.980268 4.600700 5.192725 7.099520 8.185290 7.514461 9.461746 8.144500 8.892804 6.909344 9.770838 10.327582 9.389487 10.831725 5.758566 2.576017 0.000000 1.899519 3.168069 4.305219 4.538695 3.776451 2.405265 5.264910 4.493300 5.946543 6.737686 8.563730 9.258191 9.395454 10.627027 8.842796 10.746364 9.093657 11.299677 11.264282 11.462822 12.375916 7.158936 0.967579 3.523588 0.000000 2.323915 3.617524 4.148232 3.686543 2.433143 1.355721 5.232200 2.726972 4.881365 5.705493 7.283721 7.738654 8.311339 9.091897 7.182986 9.580735 8.233837 9.923819 9.608089 10.415181 10.975506 5.962271 2.642246 4.460811 2.133654 0.000000 3.172157 4.365112 4.670068 3.936606 2.545777 1.944123 5.744174 2.430911 4.931474 5.733268 7.120609 7.413175 8.238998 8.735464 6.767677 9.441442 8.281971 9.657501 9.163294 10.328952 10.682697 5.887752 3.603054 5.286835 3.066551 0.961805 0.000000 1.9244572 0.1758310 0.1628241 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= 359 RedAO= T EigKep= 2.12D-06 NBF= 359 NBsUse= 356 1.00D-06 EigRej= 7.92D-07 NBFU= 356 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= 352 353 353 353 353 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -690.018897600943 -690.018897600943 -0.000000000001 -690.018897601 2 6.837471479915e+02 -3.418310843284e+03 1.128947369402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411709 IEndB= 411709 NGot= 2952790016 MDV= 2952524188 LenX= 2952524188 LenY= 2952394866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2952789386 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.97D-14 1.19D-09 XBig12= 1.85D+02 8.21D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.97D-14 1.19D-09 XBig12= 1.49D+01 6.31D-01. 81 vectors produced by pass 2 Test12= 1.97D-14 1.19D-09 XBig12= 3.68D-01 5.92D-02. 81 vectors produced by pass 3 Test12= 1.97D-14 1.19D-09 XBig12= 4.45D-03 7.10D-03. 81 vectors produced by pass 4 Test12= 1.97D-14 1.19D-09 XBig12= 4.05D-05 6.78D-04. 81 vectors produced by pass 5 Test12= 1.97D-14 1.19D-09 XBig12= 2.52D-07 3.47D-05. 81 vectors produced by pass 6 Test12= 1.97D-14 1.19D-09 XBig12= 1.54D-09 2.62D-06. 44 vectors produced by pass 7 Test12= 1.97D-14 1.19D-09 XBig12= 1.27D-11 2.53D-07. 35 vectors produced by pass 8 Test12= 1.97D-14 1.19D-09 XBig12= 2.30D-12 1.47D-07. 30 vectors produced by pass 9 Test12= 1.97D-14 1.19D-09 XBig12= 1.15D-13 3.27D-08. 27 vectors produced by pass 10 Test12= 1.97D-14 1.19D-09 XBig12= 1.32D-14 1.16D-08. 27 vectors produced by pass 11 Test12= 1.97D-14 1.19D-09 XBig12= 1.97D-14 1.27D-08. 25 vectors produced by pass 12 Test12= 1.97D-14 1.19D-09 XBig12= 2.56D-14 1.26D-08. 14 vectors produced by pass 13 Test12= 1.97D-14 1.19D-09 XBig12= 7.20D-15 7.35D-09. 14 vectors produced by pass 14 Test12= 1.97D-14 1.19D-09 XBig12= 1.19D-14 1.01D-08. 12 vectors produced by pass 15 Test12= 1.97D-14 1.19D-09 XBig12= 4.64D-15 5.40D-09. 12 vectors produced by pass 16 Test12= 1.97D-14 1.19D-09 XBig12= 7.44D-15 7.77D-09. 12 vectors produced by pass 17 Test12= 1.97D-14 1.19D-09 XBig12= 1.21D-14 8.66D-09. 12 vectors produced by pass 18 Test12= 1.97D-14 1.19D-09 XBig12= 1.05D-14 9.10D-09. 12 vectors produced by pass 19 Test12= 1.97D-14 1.19D-09 XBig12= 1.29D-14 8.39D-09. 12 vectors produced by pass 20 Test12= 1.97D-14 1.19D-09 XBig12= 8.46D-15 7.04D-09. 10 vectors produced by pass 21 Test12= 1.97D-14 1.19D-09 XBig12= 6.27D-15 6.46D-09. 10 vectors produced by pass 22 Test12= 1.97D-14 1.19D-09 XBig12= 7.06D-15 9.22D-09. 10 vectors produced by pass 23 Test12= 1.97D-14 1.19D-09 XBig12= 6.69D-15 5.85D-09. 9 vectors produced by pass 24 Test12= 1.97D-14 1.19D-09 XBig12= 5.25D-15 5.11D-09. 9 vectors produced by pass 25 Test12= 1.97D-14 1.19D-09 XBig12= 7.42D-15 7.89D-09. 9 vectors produced by pass 26 Test12= 1.97D-14 1.19D-09 XBig12= 9.10D-15 7.15D-09. 9 vectors produced by pass 27 Test12= 1.97D-14 1.19D-09 XBig12= 1.14D-14 9.38D-09. 9 vectors produced by pass 28 Test12= 1.97D-14 1.19D-09 XBig12= 9.03D-15 7.22D-09. 9 vectors produced by pass 29 Test12= 1.97D-14 1.19D-09 XBig12= 6.18D-15 5.72D-09. 9 vectors produced by pass 30 Test12= 1.97D-14 1.19D-09 XBig12= 5.57D-15 5.04D-09. 6 vectors produced by pass 31 Test12= 1.97D-14 1.19D-09 XBig12= 2.27D-15 3.86D-09. 6 vectors produced by pass 32 Test12= 1.97D-14 1.19D-09 XBig12= 5.50D-15 5.47D-09. 5 vectors produced by pass 33 Test12= 1.97D-14 1.19D-09 XBig12= 2.02D-15 4.00D-09. 5 vectors produced by pass 34 Test12= 1.97D-14 1.19D-09 XBig12= 4.20D-15 4.64D-09. 5 vectors produced by pass 35 Test12= 1.97D-14 1.19D-09 XBig12= 4.44D-15 4.75D-09. 5 vectors produced by pass 36 Test12= 1.97D-14 1.19D-09 XBig12= 2.34D-15 3.76D-09. 5 vectors produced by pass 37 Test12= 1.97D-14 1.19D-09 XBig12= 4.00D-15 5.32D-09. 5 vectors produced by pass 38 Test12= 1.97D-14 1.19D-09 XBig12= 1.67D-15 3.15D-09. 5 vectors produced by pass 39 Test12= 1.97D-14 1.19D-09 XBig12= 2.68D-15 4.16D-09. 5 vectors produced by pass 40 Test12= 1.97D-14 1.19D-09 XBig12= 2.00D-15 3.30D-09. 5 vectors produced by pass 41 Test12= 1.97D-14 1.19D-09 XBig12= 2.42D-15 3.66D-09. 5 vectors produced by pass 42 Test12= 1.97D-14 1.19D-09 XBig12= 3.26D-15 4.03D-09. 5 vectors produced by pass 43 Test12= 1.97D-14 1.19D-09 XBig12= 3.08D-15 4.99D-09. 4 vectors produced by pass 44 Test12= 1.97D-14 1.19D-09 XBig12= 1.33D-15 2.96D-09. 4 vectors produced by pass 45 Test12= 1.97D-14 1.19D-09 XBig12= 2.17D-15 3.58D-09. 4 vectors produced by pass 46 Test12= 1.97D-14 1.19D-09 XBig12= 8.93D-16 2.29D-09. 4 vectors produced by pass 47 Test12= 1.97D-14 1.19D-09 XBig12= 1.37D-15 3.12D-09. 4 vectors produced by pass 48 Test12= 1.97D-14 1.19D-09 XBig12= 2.56D-15 4.34D-09. 4 vectors produced by pass 49 Test12= 1.97D-14 1.19D-09 XBig12= 2.96D-15 4.24D-09. 4 vectors produced by pass 50 Test12= 1.97D-14 1.19D-09 XBig12= 2.54D-15 3.09D-09. 3 vectors produced by pass 51 Test12= 1.97D-14 1.19D-09 XBig12= 8.20D-16 1.95D-09. 1 vectors produced by pass 52 Test12= 1.97D-14 1.19D-09 XBig12= 3.94D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1047 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.926 -8.391 329.628 3.005 1.301 86.297 184.191 -7.725 294.650 4.168 1.652 104.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16629.400S Fri Jan 3 12:55:14 2025 -10.50969 -10.49461 -10.48578 -10.46889 -10.46865 -10.46442 -10.45950 -10.45630 -10.44981 -10.44949 -10.43947 -1.32416 -1.29376 -1.16254 -1.11912 -1.09975 -1.02428 -1.00162 -0.99989 -0.99362 -0.89512 -0.88277 -0.87102 -0.85414 -0.79819 -0.78680 -0.78357 -0.74555 -0.73168 -0.72189 -0.71745 -0.69959 -0.66906 -0.66710 -0.66487 -0.65882 -0.64532 -0.62442 -0.61430 -0.60388 -0.59596 -0.58786 -0.58536 -0.57276 -0.56849 -0.55552 -0.49127 -0.48030 -0.46398 -0.42765 -0.16495 -0.11046 -0.08664 -0.08414 -0.07446 -0.06465 -0.04684 -0.03404 -0.03173 -0.02162 -0.01552 -0.01228 -0.00737 -0.00031 0.00246 0.01231 0.01706 0.02033 0.02504 0.02775 0.03021 0.04237 0.04339 0.04786 0.04998 0.06001 0.06345 0.06848 0.07461 0.08125 0.08561 0.08763 0.09480 0.09976 0.10194 0.10413 0.10805 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4.24708 4.25352 4.25935 4.26549 4.34548 4.38301 4.41351 4.45763 4.46026 4.54419 4.63339 4.77728 4.92554 5.06478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C H H C H C C C C H C H C H H H C O H H O H -0.072482 0.380910 -0.676109 0.457901 -0.212454 0.291082 0.191936 0.178810 -0.367596 0.240124 -0.074447 -0.085206 -0.055709 -0.103294 0.194243 -0.140436 0.198054 -0.112552 0.198681 0.199666 0.200321 0.230088 -0.482911 0.206383 0.410177 -0.598499 0.403317 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 11 12 13 14 16 18 22 23 26 C C C C C C C C C C C C C C O O -0.072482 0.587293 -0.484173 0.457901 -0.033644 0.291082 -0.127472 -0.074447 0.109038 0.142346 0.095387 0.059230 0.087769 0.230088 -0.072734 -0.195181 1.00000 -6.81331923e-01 1.78845237e+00 -3.52066276e-01 1.52926465e+02 -8.39139735e+00 3.29628037e+02 3.00517104e+00 1.30122454e+00 8.62970084e+01 -626.5362 -7.0270 0.0009 0.0010 0.0010 3.2557 11.2655 14.1172 44.3287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -626.5361 12.3429 44.2341 45.9804 117.9819 136.8464 192.7080 234.7277 237.6401 286.6252 341.7596 355.5002 370.3708 415.1767 436.1368 458.4013 477.5482 495.8614 521.7042 526.3301 551.3130 588.2450 616.0410 633.9957 687.4422 692.4870 715.8775 769.9681 804.0859 830.5708 843.1402 867.8734 869.8712 896.4062 977.5880 981.1070 984.5311 1017.4183 1023.4370 1050.4151 1059.0826 1127.5607 1142.7363 1159.8332 1178.9883 1207.7780 1221.7570 1237.0329 1290.6116 1337.1542 1349.0485 1366.2349 1377.0358 1380.5582 1441.4621 1497.0630 1509.4377 1539.7807 1596.9099 1648.9179 1658.9148 1672.0142 1682.4068 2214.4567 2348.0881 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