Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 5-Dec-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (5D, 7F) def2SVP UM062X def2SVP FOpt #p guess=read opt=(loose,addred,gdiis) freq scrf=(smd,solvent=thf) nosymm def2svp um062x 274.16749999999996 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8773,-.1241,.5057;-5.4675,-.2807,1.5544;-5.4901,-.0802,-.6884;-6.9017,-.2334,-.664;-7.2376,-.1764,-1.7046;-7.182,-1.2038,-.231;-7.3714,.5653,-.0729;-3.4475,.0378,.3913;-2.5194,.3133,-.7461;-2.2416,-.5954,-1.3074;-1.6146,.758,.3411;-1.2713,1.7559,.4079;-2.3862,.1226,1.4366;-2.0511,-.8659,1.7947;-2.5735,.7763,2.3007;-2.8025,1.1046,-1.455;1.2017,.6795,.1732;1.4648,-1.5641,-.0523;2.1334,-.3264,.0287;1.9749,-2.6458,-.1846;1.3399,1.8665,.2772;.0966,-1.3143,.048;.1282,-.0976,.1585;3.5412,-.1349,-.0389;4.3905,-1.0224,.6261;4.0579,.9386,-.7683;5.7687,-.8327,.5498;3.9742,-1.8556,1.1909;5.4376,1.1255,-.8219;3.385,1.6236,-1.2835;6.2955,.2407,-.1686;6.4339,-1.5281,1.064;5.8425,1.9666,-1.3867;7.3753,.3879,-.2193; /home/kwy/g16/g16 Output=/home/kwy/Downloads/TS1.log chk=TS1.chk #p guess=read opt=(loose,addred,gdiis) freq scrf=(smd,solvent=thf) nos 1/7=-1,18=120,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-55,116=2/1,2,3 4/5=1/1 5/5=2,38=6,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=-1,18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/30=1/1,2,3,16 1/7=-1,18=20,19=11,26=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 Title Card Required B F 11 23 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 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/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 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2136 1.3429 1.4435 1.42 1.095 1.099 1.0991 1.4936 1.4921 1.1036 1.4827 1.0995 1.0574 1.4829 1.95 1.1035 1.0996 1.3787 1.1994 1.3254 1.4091 1.2033 1.3944 1.4224 1.2221 1.3969 1.3969 1.3932 1.0893 1.3933 1.0897 1.3949 1.0911 1.3948 1.0911 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.4134 124.3823 112.2042 115.7744 106.4428 110.8281 110.8367 110.0057 110.0056 108.7106 134.1482 130.9506 94.6478 113.0709 82.8851 117.6286 117.7892 109.2397 114.4576 121.8345 95.489 110.1904 121.7743 97.4608 110.255 82.9303 113.1016 117.5934 117.7433 114.4879 109.2245 130.7868 96.798 132.4152 126.4998 107.7025 125.7978 109.0432 125.1399 125.8148 99.1786 117.7484 114.9733 127.2774 119.58 119.6285 120.7915 119.2668 120.0289 120.7031 119.3016 120.0995 120.5979 120.4337 119.3747 120.1901 120.395 119.3893 120.2139 119.8041 120.1063 120.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -0.142 179.9357 -176.0205 -3.3314 3.9009 176.5899 -179.8701 -60.2718 60.527 -83.4281 159.3449 45.4163 102.1055 -15.1215 -129.0501 -159.6257 83.1762 -45.6427 15.118 -102.0801 129.101 -117.7883 15.2373 129.185 129.84 -97.1343 16.8133 -0.6183 132.4074 -113.645 -15.2516 97.1745 -132.406 117.814 -129.7598 0.6597 -129.1457 -16.7195 113.7 128.5423 -51.7804 0.5934 -179.7293 -127.315 52.3623 -179.9689 -0.4813 0.0557 179.5433 179.7275 0.0952 -0.2472 -179.8796 179.8143 0.331 -0.1605 -179.6437 0.1895 -179.7855 139.4572 -40.4947 -41.1401 138.908 -179.8321 -0.191 179.6706 0.0748 -0.3781 -179.9739 179.5363 -0.1077 -0.415 179.941 0.7838 -179.664 -179.6233 -0.071 0.8116 -179.6716 -179.5463 -0.0295 -0.3941 179.5984 -179.9427 0.0498 -0.4133 179.5943 -179.9261 0.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Berny optimization. local minimum Step number 16 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00212 0.01086 0.01369 0.01427 0.01488 0.01579 0.01672 0.01827 0.02037 0.02143 0.02153 0.02156 0.02159 0.02165 0.02168 0.02169 0.02193 0.02417 0.02585 0.02883 0.03080 0.03526 0.04310 0.04877 0.05035 0.05218 0.05485 0.06129 0.06329 0.06383 0.07591 0.08144 0.08189 0.10218 0.10633 0.10887 0.11810 0.15994 0.15999 0.16001 0.16001 0.16002 0.16013 0.16023 0.16063 0.19931 0.20919 0.21993 0.22017 0.23564 0.23574 0.24425 0.25015 0.25025 0.25080 0.25121 0.25279 0.27435 0.28302 0.30329 0.31304 0.32614 0.33283 0.33302 0.33726 0.33744 0.33795 0.33803 0.34245 0.34423 0.34688 0.34690 0.34694 0.34896 0.34984 0.38446 0.39268 0.39586 0.42194 0.42312 0.42486 0.42754 0.43219 0.46330 0.46370 0.46567 0.46760 0.48418 0.56329 0.60335 0.72024 0.98323 1.03919 1.05594 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1 2 1 0.00103616 0.00000097 0.00000000 0.00000224 0.00000214 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 R29 R30 R31 R32 R33 R34 R35 R36 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.28951 2.53041 2.73868 2.68693 2.06869 2.07650 2.07657 2.83516 2.83195 2.08783 2.85742 2.07355 2.06501 2.85795 3.68497 2.08799 2.07392 2.62789 2.27575 2.63782 2.66212 2.27831 2.64307 2.68147 2.44405 2.64174 2.64178 2.63294 2.05831 2.63300 2.05877 2.63614 2.06208 2.63586 2.06208 2.06184 2.16124 2.16531 1.95662 2.02079 1.85645 1.93199 1.93242 1.92160 1.92147 1.89985 2.31879 2.26262 1.64678 1.95092 1.44705 2.08673 1.94317 1.92679 2.06557 2.11988 1.62864 1.93074 2.11982 1.73861 1.93105 1.44788 1.95335 2.08330 1.94214 2.06609 1.92751 2.26622 1.80159 2.21538 2.21060 1.86947 2.20312 1.89480 2.18944 2.19892 1.85959 2.19782 2.08600 1.99933 2.09047 2.08936 2.10336 2.08401 2.09284 2.10630 2.08480 2.09324 2.10512 2.10289 2.08293 2.09733 2.10213 2.08331 2.09771 2.08905 2.09713 2.09701 -0.00398 3.13190 -2.91157 -0.21383 0.23577 2.93350 -3.13845 -1.05118 1.05738 -1.89175 2.46828 0.39734 1.58790 -0.33526 -2.40620 -2.48524 1.87555 -0.41380 0.33516 -1.58724 2.40659 -1.94440 0.33167 2.31297 2.40740 -1.59972 0.38158 0.14743 2.42351 -1.87838 -0.33202 1.60226 -2.42046 1.94409 -2.40482 -0.14435 -2.31306 -0.37878 1.88169 2.25008 -0.90100 -0.00142 3.13069 -2.25302 0.87910 -3.14099 -0.00608 0.00124 3.13614 3.13324 0.00071 -0.00775 -3.14027 3.13797 0.00312 -0.00262 -3.13748 0.00298 -3.13762 2.46398 -0.67652 -0.68545 2.45723 -3.13550 -0.00235 3.13578 0.00280 -0.00692 -3.13989 3.13362 0.00008 -0.00688 -3.14042 0.01381 -3.13556 -3.13647 -0.00265 0.01395 -3.13600 -3.13575 -0.00252 -0.00685 3.13475 -3.14060 0.00101 -0.00717 3.13440 -3.14033 0.00125 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00004 -0.00001 0.00002 0.00001 0.00004 -0.00000 -0.07013 -0.00000 0.00001 0.00005 0.00002 0.00008 0.00001 -0.00006 0.00007 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00004 0.00002 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00014 -0.00000 0.00009 -0.00001 -0.00008 -0.00006 -0.00001 0.00007 0.00003 0.00003 -0.00007 0.00004 0.00004 0.00002 -0.00006 -0.00005 0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00022 0.00029 0.00118 -0.00026 0.00110 -0.00034 0.00031 0.00033 0.00034 -0.00108 -0.00109 -0.00099 0.00001 0.00001 0.00010 0.00108 0.00126 0.00127 -0.00000 0.00018 0.00019 -0.00013 -0.00001 -0.00027 -0.00023 -0.00011 -0.00037 -0.00017 -0.00005 -0.00032 -0.00000 -0.00002 -0.00008 0.00011 0.00009 0.00003 0.00002 0.00000 -0.00005 -0.00005 0.00063 -0.00016 0.00052 -0.00015 0.00053 0.00012 0.00019 -0.00003 0.00003 0.00068 0.00004 0.00053 -0.00012 0.00018 0.00012 0.00002 -0.00005 -0.00000 -0.00016 0.00026 0.00019 0.00034 0.00027 -0.00063 -0.00002 -0.00003 -0.00000 0.00004 0.00007 -0.00002 0.00002 -0.00009 -0.00005 0.00003 0.00002 -0.00000 -0.00001 0.00007 0.00005 0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00022 0.00013 -0.00004 -0.00004 0.00002 0.00010 -0.00011 0.00000 -0.00001 0.00001 0.00007 0.00002 0.00016 0.00006 -0.00008 0.00010 -0.00008 -0.00010 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00005 0.00004 -0.00008 0.00001 0.00001 0.00006 -0.00001 -0.00000 -0.00004 -0.00002 -0.00039 -0.00014 -0.00008 0.00015 -0.00006 -0.00017 0.00017 0.00006 -0.00016 -0.00018 0.00011 0.00020 -0.00014 0.00019 -0.00017 -0.00001 -0.00005 -0.00004 -0.00005 0.00011 0.00003 -0.00006 0.00006 0.00000 0.00004 -0.00010 0.00006 0.00000 0.00005 -0.00005 0.00018 0.00033 -0.00018 -0.00014 -0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00007 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00000 0.00035 0.00047 0.00186 -0.00051 0.00174 -0.00063 0.00047 0.00050 0.00051 -0.00168 -0.00183 -0.00159 0.00011 -0.00005 0.00020 0.00183 0.00189 0.00194 0.00005 0.00011 0.00017 0.00028 0.00008 -0.00002 0.00014 -0.00007 -0.00016 0.00003 -0.00018 -0.00027 -0.00009 -0.00015 -0.00006 -0.00032 -0.00038 -0.00029 -0.00031 -0.00038 -0.00028 -0.00007 0.00079 -0.00008 0.00078 0.00006 0.00093 -0.00000 0.00000 -0.00006 -0.00006 0.00073 -0.00009 0.00068 -0.00015 -0.00010 -0.00010 0.00017 0.00017 -0.00022 0.00005 0.00005 -0.00003 0.00005 -0.00003 -0.00057 0.00020 -0.00005 -0.00003 0.00003 0.00005 0.00000 0.00003 -0.00008 -0.00005 0.00004 0.00003 0.00001 0.00000 0.00006 0.00005 0.00004 0.00003 -0.00005 -0.00003 -0.00004 -0.00003 0.00000 -0.00002 0.00001 -0.00001 2.28949 2.53044 2.73867 2.68692 2.06869 2.07649 2.07657 2.83538 2.83208 2.08779 2.85738 2.07357 2.06512 2.85784 3.68497 2.08798 2.07392 2.62796 2.27577 2.63798 2.66218 2.27823 2.64316 2.68139 2.44396 2.64173 2.64180 2.63294 2.05832 2.63298 2.05877 2.63614 2.06208 2.63587 2.06208 2.06184 2.16129 2.16535 1.95653 2.02081 1.85646 1.93205 1.93240 1.92160 1.92144 1.89983 2.31840 2.26248 1.64669 1.95108 1.44699 2.08656 1.94333 1.92686 2.06541 2.11969 1.62875 1.93094 2.11968 1.73879 1.93087 1.44787 1.95330 2.08326 1.94209 2.06619 1.92754 2.26615 1.80165 2.21538 2.21065 1.86936 2.20317 1.89480 2.18949 2.19887 1.85977 2.19815 2.08582 1.99919 2.09044 2.08940 2.10334 2.08402 2.09282 2.10631 2.08482 2.09317 2.10517 2.10288 2.08295 2.09732 2.10211 2.08334 2.09771 2.08907 2.09711 2.09701 -0.00362 3.13237 -2.90971 -0.21434 0.23751 2.93287 -3.13798 -1.05068 1.05789 -1.89342 2.46645 0.39575 1.58801 -0.33530 -2.40599 -2.48341 1.87744 -0.41186 0.33521 -1.58713 2.40676 -1.94412 0.33175 2.31295 2.40753 -1.59978 0.38142 0.14746 2.42333 -1.87865 -0.33211 1.60211 -2.42052 1.94377 -2.40520 -0.14464 -2.31338 -0.37916 1.88140 2.25000 -0.90021 -0.00150 3.13148 -2.25295 0.88002 -3.14099 -0.00608 0.00118 3.13609 3.13397 0.00062 -0.00707 -3.14042 3.13787 0.00301 -0.00245 -3.13731 0.00276 -3.13757 2.46403 -0.67655 -0.68540 2.45720 -3.13607 -0.00215 3.13572 0.00278 -0.00689 -3.13984 3.13362 0.00010 -0.00695 -3.14047 0.01385 -3.13553 -3.13646 -0.00265 0.01401 -3.13595 -3.13571 -0.00249 -0.00691 3.13472 -3.14065 0.00098 -0.00717 3.13439 -3.14032 0.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.005511 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.414545e-07 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 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2116 1.339 1.4492 1.4219 1.0947 1.0988 1.0989 1.5003 1.4986 1.1048 1.5121 1.0973 1.0928 1.5124 1.95 1.1049 1.0975 1.3906 1.2043 1.3959 1.4087 1.2056 1.3987 1.419 1.2933 1.3979 1.398 1.3933 1.0892 1.3933 1.0895 1.395 1.0912 1.3948 1.0912 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0701|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.8299 124.0633 112.1059 115.783 106.3667 110.6949 110.7194 110.0997 110.0924 108.8536 132.8569 129.6384 94.3533 111.7796 82.9101 119.5607 111.3352 110.3971 118.3485 121.46 93.3143 110.6235 121.457 99.6149 110.6408 82.9573 111.9188 119.3641 111.2762 118.378 110.4385 129.8447 103.2234 126.9319 126.6583 107.1125 126.2292 108.564 125.4459 125.9888 106.5467 125.9258 119.5191 114.5531 119.775 119.7113 120.5136 119.4051 119.9112 120.6819 119.4503 119.9336 120.6144 120.4869 119.3432 120.1684 120.443 119.3651 120.1902 119.6939 120.1564 120.1497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -0.2278 179.4444 -166.8204 -12.2516 13.5083 168.0771 -179.8199 -60.2281 60.5836 -108.3891 141.4222 22.7659 90.98 -19.2087 -137.865 -142.3937 107.4611 -23.709 19.203 -90.9423 137.8876 -111.4061 19.0032 132.5233 137.9337 -91.6569 21.8631 8.4474 138.8567 -107.6232 -19.0236 91.8026 -138.6822 111.388 -137.7859 -8.2707 -132.5287 -21.7025 107.8127 128.9199 -51.6232 -0.0815 179.3754 -129.0883 50.3686 -179.9652 -0.3485 0.071 179.6876 179.5212 0.0408 -0.4441 -179.9245 179.7926 0.1785 -0.1501 -179.7641 0.1708 -179.7722 141.1755 -38.762 -39.2736 140.7889 -179.6509 -0.1344 179.6667 0.1606 -0.3963 -179.9025 179.543 0.0043 -0.394 -179.9327 0.7915 -179.6544 -179.7062 -0.1521 0.7995 -179.6798 -179.6651 -0.1443 -0.3928 179.6082 -179.9432 0.0577 -0.4109 179.5882 -179.9277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 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 0 0 0 0 0 0 0 274.16749999999996 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0.000000 3.055258 4.207677 2.914900 4.249971 4.463175 4.980405 4.675540 2.253719 1.097277 1.808234 2.250792 2.607382 3.147190 3.801480 3.954723 0.000000 6.302679 7.021345 6.935684 8.328928 8.810455 8.836343 8.594732 4.890473 4.023794 4.018336 2.990839 2.952006 4.025188 4.017988 4.524123 4.519932 0.000000 6.823260 7.540149 7.453749 8.854741 9.325517 9.144746 9.343122 5.392834 4.620470 4.079352 4.032678 4.543885 4.612878 4.066673 5.332395 5.342073 2.272819 0.000000 7.263926 7.982266 7.894100 9.306916 9.770492 9.726096 9.673272 5.817425 4.944993 4.656761 4.095127 4.261920 4.940873 4.649051 5.508618 5.513056 1.390618 1.408733 0.000000 7.663440 8.358149 8.272053 9.648489 10.099419 9.849190 10.214099 6.274891 5.556640 4.860465 5.119092 5.711396 5.547539 4.845740 6.285159 6.297443 3.440146 1.205632 2.337974 0.000000 6.635307 7.321276 7.238680 8.582904 9.050943 9.193969 8.718493 5.315120 4.464165 4.704341 3.321338 2.862045 4.469903 4.709129 4.779850 4.768455 1.204273 3.453055 2.351608 4.588400 0.000000 5.429894 6.162609 6.080197 7.473426 7.977794 7.754072 7.964162 4.006635 3.320413 2.810075 2.821431 3.538930 3.312760 2.797158 4.144956 4.154138 2.263085 1.398651 2.258381 2.324433 3.410952 0.000000 5.086397 5.831746 5.748156 7.151003 7.666415 7.579345 7.498800 3.643560 2.857621 2.769161 1.950000 2.389235 2.858130 2.768088 3.570184 3.567710 1.395876 2.158541 2.184113 3.323012 2.327846 1.293337 0.000000 8.655189 9.361935 9.270554 10.683898 11.123595 11.130229 11.025926 7.212688 6.303517 6.022381 5.425875 5.446147 6.301413 6.017333 6.785813 6.787011 2.497199 2.519381 1.418971 2.967895 2.994076 3.635771 3.569265 0.000000 9.569620 10.194553 10.269968 11.676421 12.167361 12.031020 12.044164 8.129948 7.351705 6.985196 6.454824 6.572925 7.115593 6.661481 7.551333 7.945268 3.663605 3.046253 2.436777 3.012476 4.233155 4.341338 4.553342 1.397948 0.000000 9.261172 10.031207 9.766412 11.168404 11.529693 11.726872 11.459443 7.848253 6.799541 6.624133 5.955919 5.764122 7.043310 6.941397 7.502736 7.084568 3.021437 3.682360 2.436010 4.206238 3.039214 4.626599 4.290889 1.397971 2.427579 0.000000 10.915468 11.544263 11.595944 13.006132 13.474891 13.390562 13.354848 9.474785 8.651712 8.301236 7.741292 7.765890 8.455725 8.035343 8.849074 9.180981 4.844711 4.404526 3.707522 4.266031 5.206815 5.714258 5.863902 2.410010 1.393294 2.791868 0.000000 9.336323 9.892474 10.106566 11.492807 12.035614 11.752134 11.893563 7.919363 7.285025 6.852772 6.409220 6.673916 6.857644 6.258575 7.290547 7.998978 3.917089 2.801963 2.661324 2.521708 4.677732 4.078016 4.524073 2.158521 1.089212 3.412227 2.162502 0.000000 10.646372 11.398529 11.155201 12.554650 12.906409 13.119535 12.831777 9.234582 8.191149 8.004061 7.331001 7.095131 8.392423 8.265268 8.803025 8.452937 4.380015 4.866212 3.707409 5.178166 4.293888 5.934009 5.662971 2.410608 2.792849 1.393321 2.412323 3.882039 0.000000 8.766979 9.591348 9.178416 10.559090 10.865067 11.193540 10.819803 7.397982 6.261843 6.184707 5.485338 5.179659 6.723635 6.776808 7.200288 6.405787 2.779289 3.931071 2.660554 4.654252 2.543167 4.601731 4.043457 2.158980 3.412602 1.089453 3.881302 4.307967 2.162017 0.000000 11.407684 12.098197 12.002977 13.413956 13.819801 13.897072 13.721500 9.972712 9.026227 8.754658 8.126772 7.997055 9.026167 8.752235 9.413027 9.410719 5.138619 5.162422 4.206458 5.207169 5.236562 6.395093 6.333749 2.787488 2.420621 2.419988 1.394984 3.410773 1.394839 3.410057 0.000000 11.677212 12.255196 12.405692 13.808471 14.308426 14.134361 14.173598 10.244877 9.498345 9.103283 8.583616 8.665912 9.178117 8.668796 9.544473 10.089684 5.769851 5.087337 4.583914 4.752970 6.190471 6.421775 6.695400 3.397032 2.149905 3.883066 1.091208 2.483866 3.403528 4.972489 2.160248 0.000000 11.224522 12.009046 11.661176 13.040450 13.339127 13.672515 13.282370 9.845134 8.738224 8.614217 7.914039 7.569397 9.073772 9.046603 9.468368 8.880493 5.063068 5.789620 4.583492 6.161819 4.778451 6.767946 6.378797 3.397617 3.884046 2.150163 3.403696 4.973224 1.091207 2.483270 2.160349 4.308646 0.000000 12.489320 13.175102 13.078860 14.488542 14.884342 14.982172 14.785930 11.056817 10.101602 9.832573 9.198076 9.033746 10.102040 9.830780 10.464016 10.460825 6.207449 6.231296 5.297536 6.205711 6.235292 7.480816 7.420529 3.878565 3.408719 3.408211 2.160014 4.312110 2.159812 4.311400 1.091078 2.491479 2.491582 0.000000 1.1660563 0.1048750 0.1009414 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 367 367 367 367 367 MxSgAt= 34 MxSgA2= 34. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 34 MxSgA2= 34. 1 1.0231 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.05171 0.04772 0.00164 -0.00162 0.00000 0.00103 0.00111 0.17820 -0.03777 0.02345 0.02547 -0.00093 -0.03801 0.02331 0.01382 0.01394 0.01540 0.02546 0.02242 -0.06429 -0.05568 -0.08205 -0.07215 -0.00120 0.00128 0.00094 -0.00031 -0.00004 -0.00031 -0.00004 0.00044 0.00002 0.00003 -0.00004 -29.06363 -14.46264 -0.49703 -0.90905 0.00370 2.31168 2.48729 100.16661 -21.23254 52.39862 14.31814 -2.06849 -21.36490 52.09613 30.88290 31.14859 8.65587 14.30914 3.62204 19.48500 16.87546 -13.25461 -11.65537 -0.67309 0.72181 0.52769 -0.17179 -0.08329 -0.17427 -0.09701 0.24934 0.05114 0.06585 -0.09220 -10.37062 -5.16063 -0.17735 -0.32437 0.00132 0.82487 0.88753 35.74194 -7.57630 18.69713 5.10907 -0.73809 -7.62353 18.58919 11.01979 11.11459 3.08863 5.10586 1.29243 6.95273 6.02158 -4.72957 -4.15893 -0.24018 0.25756 0.18829 -0.06130 -0.02972 -0.06218 -0.03462 0.08897 0.01825 0.02350 -0.03290 -9.69458 -4.82422 -0.16579 -0.30323 0.00123 0.77109 0.82967 33.41198 -7.08241 17.47830 4.77602 -0.68997 -7.12656 17.37740 10.30143 10.39005 2.88729 4.77302 1.20818 6.49950 5.62905 -4.42126 -3.88781 -0.22452 0.24077 0.17602 -0.05730 -0.02778 -0.05813 -0.03236 0.08317 0.01706 0.02196 -0.03075 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 0.024606 -0.302172 -0.047172 0.001740 0.001451 0.002483 0.003297 -0.446360 -0.024792 -0.006732 0.016353 0.003371 -0.021650 -0.002252 -0.004392 -0.006995 0.023261 -0.009334 -0.049157 0.410747 0.332830 0.444515 0.294882 -0.000223 -0.003557 -0.003617 -0.000661 -0.003102 -0.000335 -0.001634 -0.002150 -0.000862 -0.000483 -0.000322 -0.032219 0.607057 0.106503 -0.000602 -0.001613 -0.001527 -0.002183 0.877998 0.018261 -0.001294 0.000504 -0.002064 0.018623 0.000487 -0.005436 -0.003270 -0.001816 0.000052 -0.032115 0.414739 0.340062 0.455940 0.312388 -0.000216 0.001480 0.002234 0.000408 0.001829 0.000211 0.000850 -0.000039 0.000407 0.000130 0.000066 0.007613 -0.304885 -0.059331 -0.001138 0.000163 -0.000955 -0.001114 -0.431637 0.006531 0.008026 -0.016857 -0.001306 0.003027 0.001765 0.009828 0.010264 -0.021445 0.009282 0.081272 -0.825485 -0.672892 -0.900455 -0.607270 0.000439 0.002077 0.001383 0.000253 0.001272 0.000124 0.000784 0.002189 0.000454 0.000353 0.000255 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 0.004959 -0.110219 -0.020646 -0.000063 0.000227 0.002258 -0.001302 -0.163161 -0.002275 -0.002359 -0.001121 0.014447 -0.003988 -0.005932 0.003917 0.004269 -0.023873 0.021211 -0.002250 -0.000898 0.010759 0.011197 0.020747 -0.000800 -0.002021 -0.000342 -0.000204 -0.000609 -0.000429 -0.001046 -0.000299 0.000017 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0.0834 0.3898 -0.1273 0.9879 0.0881 -0.063 -0.0475 0.1106 4.561 3.438 -8.0 1.628 1.227 -2.855 1.521 1.147 -2.668 3 O 17 -0.5027 -0.1602 0.8495 -0.1122 0.9865 0.1196 0.8571 0.0352 0.5139 -0.0028 -5.0E-4 0.0033 -0.374 -0.074 0.448 -0.133 -0.026 0.16 -0.125 -0.025 0.149 4 C 13 -0.3024 0.8968 0.3229 -0.5229 -0.4393 0.7305 0.7969 0.0521 0.6018 -0.0016 -0.0015 0.0032 -0.88 -0.817 1.697 -0.314 -0.292 0.606 -0.294 -0.273 0.566 5 H 1 -0.4572 0.8661 0.2023 -0.2201 -0.3306 0.9178 0.8617 0.375 0.3417 -0.0026 -0.0016 0.0042 -1.381 -0.847 2.228 -0.493 -0.302 0.795 -0.461 -0.283 0.743 6 H 1 0.2331 0.9711 -0.0516 -0.277 0.1172 0.9537 0.9322 -0.208 0.2963 -0.0025 -0.0016 0.0041 -1.323 -0.86 2.183 -0.472 -0.307 0.779 -0.441 -0.287 0.728 7 H 1 0.992 0.123 -0.0276 0.0389 -0.0898 0.9952 -0.1199 0.9883 0.0938 -0.4662 -0.4435 0.9097 -62.557 -59.518 122.075 -22.322 -21.237 43.559 -20.867 -19.853 40.72 8 C 13 0.9746 0.0284 0.2223 -0.1968 -0.3657 0.9097 -0.1071 0.9303 0.3508 -0.0266 0.0065 0.0201 -3.571 0.871 2.7 -1.274 0.311 0.963 -1.191 0.29 0.901 9 C 13 0.8374 -0.0623 0.5431 0.1971 0.961 -0.1938 -0.5099 0.2693 0.817 -0.0167 -0.0029 0.0196 -8.908 -1.53 10.438 -3.179 -0.546 3.725 -2.971 -0.51 3.482 10 H 1 0.0632 -0.0821 0.9946 0.0812 0.9937 0.0769 0.9947 -0.0759 -0.0695 -0.0171 5.0E-4 0.0166 -2.298 0.071 2.227 -0.82 0.025 0.795 -0.766 0.024 0.743 11 C 13 -0.635 0.7654 0.1043 0.0645 -0.082 0.9945 0.7698 0.6383 0.0027 -0.0142 -0.0012 0.0154 -7.571 -0.621 8.192 -2.701 -0.222 2.923 -2.525 -0.207 2.733 12 H 1 0.9399 0.0729 -0.3336 0.3117 0.2159 0.9253 -0.1394 0.9737 -0.1802 -0.0256 0.0061 0.0195 -3.437 0.822 2.615 -1.226 0.293 0.933 -1.146 0.274 0.872 13 C 13 0.7568 0.0438 -0.6522 0.2309 0.9155 0.3295 0.6115 -0.3999 0.6827 -0.0163 -0.0031 0.0194 -8.698 -1.643 10.34 -3.104 -0.586 3.69 -2.901 -0.548 3.449 14 H 1 0.8373 -0.4587 -0.2977 0.3195 0.8521 -0.4145 0.4438 0.252 0.86 -0.0098 -0.006 0.0159 -5.254 -3.212 8.466 -1.875 -1.146 3.021 -1.753 -1.071 2.824 15 H 1 0.8995 -0.4123 0.1444 0.2975 0.8203 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18.078 -12.613 6.162 6.451 -11.791 5.761 6.03 22 N 14 0.0554 -0.0938 0.994 0.8869 -0.4526 -0.0922 0.4586 0.8868 0.0581 -0.6182 0.2894 0.3288 -23.842 11.161 12.681 -8.507 3.982 4.525 -7.953 3.723 4.23 23 N 14 0.2832 0.7528 0.5942 0.9318 -0.0693 -0.3563 0.2271 -0.6546 0.7211 -0.0022 -2.0E-4 0.0024 -0.29 -0.026 0.317 -0.104 -0.009 0.113 -0.097 -0.009 0.106 24 C 13 0.9462 0.2778 0.1662 -0.0898 0.7186 -0.6896 -0.311 0.6375 0.7049 -0.0044 2.0E-4 0.0043 -0.595 0.024 0.571 -0.212 0.009 0.204 -0.199 0.008 0.19 25 C 13 0.9643 0.1299 -0.2309 0.2603 -0.6271 0.7341 0.0495 0.768 0.6385 -0.0039 0.0 0.0039 -0.523 0.001 0.522 -0.187 0.0 0.186 -0.175 0.0 0.174 26 C 13 0.7947 0.3943 0.4615 0.6064 -0.5501 -0.5742 0.0274 0.7361 -0.6763 -9.0E-4 -2.0E-4 0.0011 -0.125 -0.026 0.152 -0.045 -0.009 0.054 -0.042 -0.009 0.051 27 C 13 0.8826 0.1378 0.4494 -0.2997 0.9015 0.3123 -0.3621 -0.4103 0.837 -0.0047 0.0018 0.0029 -2.494 0.937 1.558 -0.89 0.334 0.556 -0.832 0.312 0.52 28 H 1 0.866 0.0522 -0.4974 0.2944 0.7508 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-0.001423143 0.001953643 0.000074258 0.001291628 -0.000766293 -0.000140892 -0.000035145 0.000109667 -0.000001834 0.000049477 0.000112990 0.000019568 -0.000028250 0.000138766 0.000014608 -0.000014554 -0.010168022 -0.006169926 0.000241045 -0.014747960 0.003817446 -0.012414927 0.004416924 -0.000576999 0.002409874 0.090430361 -0.049015390 -0.009845495 0.004826273 0.026751772 0.001984306 -0.013085689 0.001370492 0.014569639 0.004120887 -0.000114568 -0.003001765 -0.001335259 -0.002120174 0.002035972 -0.001593111 -0.001756164 -0.002207100 0.048015564 -0.018796267 -0.004914847 0.015835727 -0.022582905 -0.002856353 0.039081100 -0.007199961 -0.003324444 0.006455722 -0.005736482 -0.000817220 -0.006477212 0.014655726 0.001754994 0.036721689 -0.064911609 -0.008199348 -0.199116686 0.135600377 0.024148067 -0.003186669 -0.004360815 0.000295744 0.001587329 0.000400416 -0.000138528 0.000402907 0.000236547 -0.000020370 0.000024100 -0.000151967 0.000223849 -0.000144948 0.000016705 -0.000201758 0.000012008 0.000047510 0.000098591 -0.000152386 -0.000122723 0.000117526 0.000361692 0.000066605 -0.000054448 0.000175942 -0.000003502 0.000016176 0.000101728 0.000046936 -0.000027985 0.000054861 0.000005573 -0.000011612 0.199116686 0.028372838 (Enter /home/kwy/g16/l716.exe) 1.0225 1.0219 1.0219 1.0219 1.0219 1.0219 1.0218 1.0218 1.0217 1.0216 1.0215 1.0214 1.0213 1.0214 open 1 1 1 -1005.21537993902 -1005.21549892752 -0.000118988504 -1005.21550493613 -0.000006008602 -1005.21550513097 -0.000000194848 -1005.21550521388 -0.000000082911 -1005.21550522812 -0.000000014238 -1005.21550523389 -0.000000005766 -1005.21550523504 -0.000000001150 -1005.21550523531 -0.000000000270 -1005.21550523538 -0.000000000072 -1005.21550523540 -0.000000000020 -1005.21550524 11 1.0214 9.958460100384e+02 -5.422331297447e+03 1.880727252283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 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. 1.0214 (Enter /home/kwy/g16/l716.exe) 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.05098 0.04634 0.00148 -0.00162 0.00000 0.00101 0.00110 0.18974 -0.03764 0.02458 0.07635 -0.00028 -0.03773 0.02443 0.00924 0.00936 0.01925 0.03031 0.02243 -0.05993 -0.04713 -0.09015 -0.08443 -0.00128 0.00124 0.00134 -0.00041 -0.00005 -0.00038 -0.00005 0.00056 0.00003 0.00003 -0.00005 -28.65662 -14.04674 -0.44824 -0.91186 0.01021 2.26625 2.45691 106.65141 -21.15897 54.93025 42.91677 -0.61676 -21.20931 54.60259 20.65005 20.90828 10.82160 17.03803 3.62357 18.16487 14.28560 -14.56346 -13.64003 -0.72117 0.69926 0.75528 -0.22984 -0.10101 -0.21364 -0.11314 0.31381 0.06858 0.07165 -0.11737 -10.22539 -5.01223 -0.15994 -0.32537 0.00364 0.80865 0.87669 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AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9967,-.0933,.5057;-5.5827,-.0906,1.5661;-5.6051,.0111,-.6826;-7.0219,.1245,-.6441;-7.354,.1963,-1.6847;-7.4692,-.7575,-.1649;-7.3251,1.0226,-.0882;-3.5588,-.2171,.3732;-2.6169,.0043,-.7735;-2.2146,-.9481,-1.1632;-1.7292,.574,.3099;-1.4986,1.6412,.3558;-2.4902,-.1173,1.4191;-2.0495,-1.103,1.6538;-2.6907,.4423,2.3416;-2.9158,.6603,-1.6007;1.2565,.6038,.1367;1.6318,-1.6342,.0095;2.247,-.3672,.0375;2.1858,-2.7016,-.0746;1.354,1.803,.1885;.2518,-1.4236,.0965;.0781,-.1438,.1653;3.6418,-.1158,-.0324;4.5331,-.955,.6425;4.1136,.9706,-.775;5.9015,-.7051,.5629;4.1548,-1.7995,1.2169;5.4836,1.2181,-.8321;3.4105,1.6192,-1.2964;6.3812,.3813,-.1689;6.5967,-1.3641,1.0855;5.85,2.0695,-1.4078;7.4535,.5757,-.2224; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 UM062X def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVP 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 0 0 0 0 0 0 0 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9967,-.0933,.5057;-5.5827,-.0906,1.5661;-5.6051,.0111,-.6826;-7.0219,.1245,-.6441;-7.354,.1963,-1.6847;-7.4692,-.7575,-.1649;-7.3251,1.0226,-.0882;-3.5588,-.2171,.3732;-2.6169,.0043,-.7735;-2.2146,-.9481,-1.1632;-1.7292,.574,.3099;-1.4986,1.6412,.3558;-2.4902,-.1173,1.4191;-2.0495,-1.103,1.6538;-2.6907,.4423,2.3416;-2.9158,.6603,-1.6007;1.2565,.6038,.1367;1.6318,-1.6342,.0095;2.247,-.3672,.0375;2.1858,-2.7016,-.0746;1.354,1.803,.1885;.2518,-1.4236,.0965;.0781,-.1438,.1653;3.6418,-.1158,-.0324;4.5331,-.955,.6425;4.1136,.9706,-.775;5.9015,-.7051,.5629;4.1548,-1.7995,1.2169;5.4836,1.2181,-.8321;3.4105,1.6192,-1.2964;6.3812,.3813,-.1689;6.5967,-1.3641,1.0855;5.85,2.0695,-1.4078;7.4535,.5757,-.2224; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "TS1.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 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2116 1.339 1.4492 1.4219 1.0947 1.0988 1.0989 1.5003 1.4986 1.1048 1.5121 1.0973 1.0928 1.5124 1.95 1.1049 1.0975 1.3906 1.2043 1.3959 1.4087 1.2056 1.3987 1.419 1.2933 1.3979 1.398 1.3933 1.0892 1.3933 1.0895 1.395 1.0912 1.3948 1.0912 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.8299 124.0633 112.1059 115.783 106.3667 110.6949 110.7194 110.0997 110.0924 108.8536 132.8569 129.6384 94.3533 111.7796 82.9101 119.5607 111.3352 110.3971 118.3485 121.46 93.3143 110.6235 121.457 99.6149 110.6408 82.9573 111.9188 119.3641 111.2762 118.378 110.4385 129.8447 103.2234 126.9319 126.6583 107.1125 126.2292 108.564 125.4459 125.9888 106.5467 125.9258 119.5191 114.5531 119.775 119.7113 120.5136 119.4051 119.9112 120.6819 119.4503 119.9336 120.6144 120.4869 119.3432 120.1684 120.443 119.3651 120.1902 119.6939 120.1564 120.1497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 9 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-179.9277 0.0714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00071 0.00112 0.00215 0.00391 0.00395 0.00665 0.00747 0.00818 0.01420 0.01784 0.01802 0.01828 0.01944 0.02086 0.02227 0.02321 0.02420 0.02508 0.02611 0.02812 0.03038 0.03074 0.03302 0.03598 0.03671 0.04010 0.04343 0.04438 0.04736 0.05079 0.05638 0.06098 0.06584 0.07032 0.07055 0.08129 0.08276 0.08336 0.09087 0.10473 0.11023 0.11283 0.11943 0.12248 0.13272 0.15977 0.17468 0.18681 0.18819 0.18908 0.19035 0.19137 0.19838 0.19939 0.21003 0.23239 0.23889 0.24599 0.25856 0.26460 0.27012 0.27236 0.27416 0.29182 0.30942 0.32929 0.33272 0.33644 0.34257 0.34767 0.34873 0.35239 0.35298 0.35899 0.36602 0.36653 0.36830 0.36863 0.37081 0.37362 0.38624 0.39546 0.39698 0.40258 0.43078 0.43916 0.47535 0.49632 0.49811 0.51139 0.53497 0.54855 0.89510 0.89843 0.91266 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 78.58 degrees. 1 2 3 1 0.00814563 0.00003392 0.00000000 0.00000000 0.00000893 0.00000276 0.00000276 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 R29 R30 R31 R32 R33 R34 R35 R36 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.28951 2.53041 2.73868 2.68693 2.06869 2.07650 2.07657 2.83516 2.83195 2.08783 2.85742 2.07355 2.06501 2.85795 3.68497 2.08799 2.07392 2.62789 2.27575 2.63782 2.66212 2.27831 2.64307 2.68147 2.44405 2.64174 2.64178 2.63294 2.05831 2.63300 2.05877 2.63614 2.06208 2.63586 2.06208 2.06184 2.16124 2.16531 1.95662 2.02079 1.85645 1.93199 1.93242 1.92160 1.92147 1.89985 2.31879 2.26262 1.64678 1.95092 1.44705 2.08673 1.94317 1.92679 2.06557 2.11988 1.62864 1.93074 2.11982 1.73861 1.93105 1.44788 1.95335 2.08330 1.94214 2.06609 1.92751 2.26622 1.80159 2.21538 2.21060 1.86947 2.20312 1.89480 2.18944 2.19892 1.85959 2.19782 2.08600 1.99933 2.09047 2.08936 2.10336 2.08401 2.09284 2.10630 2.08480 2.09324 2.10512 2.10289 2.08293 2.09733 2.10213 2.08331 2.09771 2.08905 2.09713 2.09701 -0.00398 3.13190 -2.91157 -0.21383 0.23577 2.93350 -3.13845 -1.05118 1.05738 -1.89175 2.46828 0.39734 1.58790 -0.33526 -2.40620 -2.48524 1.87555 -0.41380 0.33516 -1.58724 2.40659 -1.94440 0.33167 2.31297 2.40740 -1.59972 0.38158 0.14743 2.42351 -1.87838 -0.33202 1.60226 -2.42046 1.94409 -2.40482 -0.14435 -2.31306 -0.37878 1.88169 2.25008 -0.90100 -0.00142 3.13069 -2.25302 0.87910 -3.14099 -0.00608 0.00124 3.13614 3.13324 0.00071 -0.00775 -3.14027 3.13797 0.00312 -0.00262 -3.13748 0.00298 -3.13762 2.46398 -0.67652 -0.68545 2.45723 -3.13550 -0.00235 3.13578 0.00280 -0.00692 -3.13989 3.13362 0.00008 -0.00688 -3.14042 0.01381 -3.13556 -3.13647 -0.00265 0.01395 -3.13600 -3.13575 -0.00252 -0.00685 3.13475 -3.14060 0.00101 -0.00717 3.13440 -3.14033 0.00125 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00004 -0.00001 0.00002 0.00001 0.00004 -0.00000 -0.07013 -0.00000 0.00001 0.00005 0.00002 0.00008 0.00001 -0.00006 0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00004 0.00002 -0.00006 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 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00010 -0.00002 -0.00000 -0.00001 0.00000 0.00025 0.00016 -0.00008 0.00008 0.00003 0.00013 -0.00015 0.00000 -0.00005 0.00001 0.00010 -0.00000 0.00022 0.00002 -0.00009 0.00017 -0.00007 -0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00004 0.00011 -0.00015 0.00004 0.00001 0.00007 -0.00002 0.00002 -0.00006 -0.00001 -0.00104 -0.00043 -0.00003 0.00057 -0.00011 -0.00054 0.00038 0.00010 -0.00038 -0.00021 0.00015 0.00013 -0.00009 0.00018 -0.00017 -0.00002 0.00009 -0.00022 0.00001 0.00010 0.00004 -0.00005 0.00007 -0.00002 0.00008 -0.00009 0.00001 0.00002 0.00001 -0.00003 0.00018 0.00031 -0.00004 -0.00018 -0.00001 0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00008 0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00027 0.00036 0.00477 -0.00104 0.00468 -0.00113 0.00136 0.00142 0.00144 -0.00403 -0.00441 -0.00381 0.00039 0.00002 0.00062 0.00439 0.00439 0.00446 0.00000 0.00000 0.00007 0.00014 0.00002 -0.00007 -0.00043 -0.00055 -0.00064 -0.00061 -0.00073 -0.00081 -0.00003 0.00006 0.00021 -0.00023 -0.00014 0.00001 -0.00020 -0.00011 0.00004 -0.00995 0.00235 -0.00987 0.00242 -0.00979 0.00251 0.00076 0.00099 0.00103 0.00126 0.00978 -0.00198 0.01004 -0.00172 -0.00028 -0.00052 0.00008 -0.00015 -0.00127 -0.00090 -0.00038 -0.00035 -0.00011 -0.00008 -0.00888 0.00207 0.00003 0.00003 -0.00000 0.00000 -0.00009 -0.00011 -0.00005 -0.00008 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00008 0.00007 -0.00005 -0.00005 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00010 -0.00002 -0.00000 -0.00001 0.00000 0.00025 0.00016 -0.00008 0.00008 0.00003 0.00013 -0.00015 0.00000 -0.00005 0.00001 0.00010 -0.00000 0.00023 0.00002 -0.00009 0.00017 -0.00007 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00004 0.00011 -0.00015 0.00004 0.00001 0.00007 -0.00002 0.00002 -0.00006 -0.00001 -0.00104 -0.00044 -0.00003 0.00057 -0.00011 -0.00054 0.00038 0.00010 -0.00038 -0.00021 0.00015 0.00013 -0.00009 0.00018 -0.00017 -0.00002 0.00009 -0.00022 0.00001 0.00009 0.00004 -0.00005 0.00008 -0.00002 0.00008 -0.00009 0.00001 0.00002 0.00001 -0.00003 0.00018 0.00029 -0.00006 -0.00019 -0.00001 0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00008 0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00027 0.00036 0.00477 -0.00104 0.00468 -0.00113 0.00136 0.00142 0.00144 -0.00403 -0.00441 -0.00381 0.00039 0.00002 0.00062 0.00440 0.00439 0.00446 0.00000 0.00000 0.00007 0.00014 0.00002 -0.00007 -0.00043 -0.00055 -0.00064 -0.00061 -0.00073 -0.00081 -0.00003 0.00006 0.00021 -0.00023 -0.00014 0.00001 -0.00020 -0.00011 0.00004 -0.00995 0.00235 -0.00987 0.00242 -0.00979 0.00251 0.00076 0.00099 0.00103 0.00126 0.00978 -0.00198 0.01004 -0.00172 -0.00028 -0.00052 0.00008 -0.00015 -0.00127 -0.00090 -0.00038 -0.00035 -0.00011 -0.00008 -0.00887 0.00207 0.00003 0.00003 -0.00000 0.00000 -0.00009 -0.00011 -0.00005 -0.00008 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00008 0.00007 -0.00005 -0.00005 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 2.28946 2.53043 2.73878 2.68690 2.06869 2.07649 2.07657 2.83541 2.83211 2.08775 2.85750 2.07359 2.06514 2.85780 3.68497 2.08795 2.07393 2.62799 2.27574 2.63805 2.66214 2.27822 2.64324 2.68140 2.44404 2.64175 2.64180 2.63294 2.05832 2.63298 2.05877 2.63614 2.06208 2.63587 2.06208 2.06184 2.16128 2.16543 1.95647 2.02084 1.85646 1.93206 1.93239 1.92162 1.92141 1.89985 2.31775 2.26218 1.64675 1.95149 1.44694 2.08618 1.94355 1.92689 2.06519 2.11966 1.62879 1.93088 2.11973 1.73878 1.93088 1.44786 1.95344 2.08308 1.94214 2.06618 1.92755 2.26616 1.80167 2.21535 2.21068 1.86938 2.20312 1.89482 2.18946 2.19889 1.85977 2.19811 2.08594 1.99914 2.09046 2.08940 2.10333 2.08404 2.09282 2.10629 2.08483 2.09316 2.10517 2.10287 2.08296 2.09732 2.10211 2.08335 2.09769 2.08907 2.09712 2.09700 -0.00370 3.13226 -2.90679 -0.21487 0.24045 2.93237 -3.13709 -1.04976 1.05882 -1.89578 2.46388 0.39353 1.58830 -0.33524 -2.40558 -2.48084 1.87994 -0.40934 0.33516 -1.58724 2.40666 -1.94427 0.33169 2.31290 2.40696 -1.60026 0.38095 0.14682 2.42278 -1.87919 -0.33205 1.60232 -2.42025 1.94385 -2.40496 -0.14434 -2.31326 -0.37889 1.88173 2.24013 -0.89865 -0.01129 3.13311 -2.26280 0.88160 -3.14023 -0.00510 0.00227 3.13740 -3.14017 -0.00127 0.00229 3.14120 3.13769 0.00260 -0.00254 -3.13763 0.00172 -3.13852 2.46360 -0.67687 -0.68556 2.45715 3.13881 -0.00028 3.13581 0.00284 -0.00692 -3.13989 3.13353 -0.00004 -0.00693 -3.14050 0.01387 -3.13550 -3.13641 -0.00260 0.01401 -3.13596 -3.13567 -0.00245 -0.00691 3.13471 -3.14066 0.00096 -0.00717 3.13440 -3.14032 0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.031019 0.008142 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -5.740831e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.211556 0.000000 1.339037 2.251060 0.000000 2.339013 2.646219 1.421861 0.000000 3.230904 3.713170 2.024171 1.094704 0.000000 2.646542 2.645743 2.081683 1.098836 1.797939 0.000000 2.649454 2.648065 2.082013 1.098875 1.797890 1.787559 0.000000 1.449246 2.352681 2.313849 3.625530 4.336954 3.984026 3.991831 0.000000 2.703517 3.778665 2.989593 4.408554 4.827781 4.949250 4.865572 1.500300 0.000000 3.354933 4.419046 3.556152 4.952741 5.290974 5.351905 5.581751 2.168318 1.104832 0.000000 3.340642 4.107179 4.040363 5.396761 5.979952 5.911480 5.627963 1.994312 1.512080 2.173165 0.000000 3.907342 4.598249 4.538577 5.814393 6.366889 6.455424 5.876061 2.774512 2.281497 3.086137 1.092759 0.000000 2.667797 3.096066 3.759771 4.985109 5.778262 5.263922 5.191110 1.498603 2.199554 2.726618 1.512362 2.281721 0.000000 3.320149 3.676378 4.397954 5.613523 6.400890 5.727119 5.948512 2.168610 2.727540 2.826125 2.172740 3.085249 1.104918 0.000000 2.995811 3.041213 4.221987 5.270160 6.165882 5.527745 5.264839 2.250157 3.146570 3.800487 2.251535 2.608045 1.097470 1.808916 0.000000 3.055258 4.207677 2.914900 4.249971 4.463175 4.980405 4.675540 2.253719 1.097277 1.808234 2.250792 2.607382 3.147190 3.801480 3.954723 0.000000 6.302679 7.021345 6.935684 8.328928 8.810455 8.836343 8.594732 4.890473 4.023794 4.018336 2.990839 2.952006 4.025188 4.017988 4.524123 4.519932 0.000000 6.823260 7.540149 7.453749 8.854741 9.325517 9.144746 9.343122 5.392834 4.620470 4.079352 4.032678 4.543885 4.612878 4.066673 5.332395 5.342073 2.272819 0.000000 7.263926 7.982266 7.894100 9.306916 9.770492 9.726096 9.673272 5.817425 4.944993 4.656761 4.095127 4.261920 4.940873 4.649051 5.508618 5.513056 1.390618 1.408733 0.000000 7.663440 8.358149 8.272053 9.648489 10.099419 9.849190 10.214099 6.274891 5.556640 4.860465 5.119092 5.711396 5.547539 4.845740 6.285159 6.297443 3.440146 1.205632 2.337974 0.000000 6.635307 7.321276 7.238680 8.582904 9.050943 9.193969 8.718493 5.315120 4.464165 4.704341 3.321338 2.862045 4.469903 4.709129 4.779850 4.768455 1.204273 3.453055 2.351608 4.588400 0.000000 5.429894 6.162609 6.080197 7.473426 7.977794 7.754072 7.964162 4.006635 3.320413 2.810075 2.821431 3.538930 3.312760 2.797158 4.144956 4.154138 2.263085 1.398651 2.258381 2.324433 3.410952 0.000000 5.086397 5.831746 5.748156 7.151003 7.666415 7.579345 7.498800 3.643560 2.857621 2.769161 1.950000 2.389235 2.858130 2.768088 3.570184 3.567710 1.395876 2.158541 2.184113 3.323012 2.327846 1.293337 0.000000 8.655189 9.361935 9.270554 10.683898 11.123595 11.130229 11.025926 7.212688 6.303517 6.022381 5.425875 5.446147 6.301413 6.017333 6.785813 6.787011 2.497199 2.519381 1.418971 2.967895 2.994076 3.635771 3.569265 0.000000 9.569620 10.194553 10.269968 11.676421 12.167361 12.031020 12.044164 8.129948 7.351705 6.985196 6.454824 6.572925 7.115593 6.661481 7.551333 7.945268 3.663605 3.046253 2.436777 3.012476 4.233155 4.341338 4.553342 1.397948 0.000000 9.261172 10.031207 9.766412 11.168404 11.529693 11.726872 11.459443 7.848253 6.799541 6.624133 5.955919 5.764122 7.043310 6.941397 7.502736 7.084568 3.021437 3.682360 2.436010 4.206238 3.039214 4.626599 4.290889 1.397971 2.427579 0.000000 10.915468 11.544263 11.595944 13.006132 13.474891 13.390562 13.354848 9.474785 8.651712 8.301236 7.741292 7.765890 8.455725 8.035343 8.849074 9.180981 4.844711 4.404526 3.707522 4.266031 5.206815 5.714258 5.863902 2.410010 1.393294 2.791868 0.000000 9.336323 9.892474 10.106566 11.492807 12.035614 11.752134 11.893563 7.919363 7.285025 6.852772 6.409220 6.673916 6.857644 6.258575 7.290547 7.998978 3.917089 2.801963 2.661324 2.521708 4.677732 4.078016 4.524073 2.158521 1.089212 3.412227 2.162502 0.000000 10.646372 11.398529 11.155201 12.554650 12.906409 13.119535 12.831777 9.234582 8.191149 8.004061 7.331001 7.095131 8.392423 8.265268 8.803025 8.452937 4.380015 4.866212 3.707409 5.178166 4.293888 5.934009 5.662971 2.410608 2.792849 1.393321 2.412323 3.882039 0.000000 8.766979 9.591348 9.178416 10.559090 10.865067 11.193540 10.819803 7.397982 6.261843 6.184707 5.485338 5.179659 6.723635 6.776808 7.200288 6.405787 2.779289 3.931071 2.660554 4.654252 2.543167 4.601731 4.043457 2.158980 3.412602 1.089453 3.881302 4.307967 2.162017 0.000000 11.407684 12.098197 12.002977 13.413956 13.819801 13.897072 13.721500 9.972712 9.026227 8.754658 8.126772 7.997055 9.026167 8.752235 9.413027 9.410719 5.138619 5.162422 4.206458 5.207169 5.236562 6.395093 6.333749 2.787488 2.420621 2.419988 1.394984 3.410773 1.394839 3.410057 0.000000 11.677212 12.255196 12.405692 13.808471 14.308426 14.134361 14.173598 10.244877 9.498345 9.103283 8.583616 8.665912 9.178117 8.668796 9.544473 10.089684 5.769851 5.087337 4.583914 4.752970 6.190471 6.421775 6.695400 3.397032 2.149905 3.883066 1.091208 2.483866 3.403528 4.972489 2.160248 0.000000 11.224522 12.009046 11.661176 13.040450 13.339127 13.672515 13.282370 9.845134 8.738224 8.614217 7.914039 7.569397 9.073772 9.046603 9.468368 8.880493 5.063068 5.789620 4.583492 6.161819 4.778451 6.767946 6.378797 3.397617 3.884046 2.150163 3.403696 4.973224 1.091207 2.483270 2.160349 4.308646 0.000000 12.489320 13.175102 13.078860 14.488542 14.884342 14.982172 14.785930 11.056817 10.101602 9.832573 9.198076 9.033746 10.102040 9.830780 10.464016 10.460825 6.207449 6.231296 5.297536 6.205711 6.235292 7.480816 7.420529 3.878565 3.408719 3.408211 2.160014 4.312110 2.159812 4.311400 1.091078 2.491479 2.491582 0.000000 1.1660563 0.1048750 0.1009414 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1005.21550523539 -1005.21550524 1 1.0214 9.958460086079e+02 -5.422331298503e+03 1.880727254769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 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. 1.0214 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 10413 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203478102. 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= 64620 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 2.75D+02 4.92D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 3.32D+01 8.62D-01. 102 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 2.31D+00 4.11D-01. 102 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 4.76D-02 2.90D-02. 102 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 5.38D-04 2.23D-03. 102 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 5.90D-06 2.54D-04. 99 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 3.99D-08 1.36D-05. 64 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 2.25D-10 1.17D-06. 11 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 1.30D-12 7.87D-08. 3 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 8.40D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 789 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.434 -11.161 205.258 -2.211 -25.527 156.982 258.295 -9.846 221.657 -3.987 -23.088 163.290 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.05098 0.04634 0.00148 -0.00162 0.00000 0.00101 0.00110 0.18974 -0.03764 0.02458 0.07635 -0.00028 -0.03773 0.02443 0.00924 0.00936 0.01925 0.03031 0.02243 -0.05993 -0.04713 -0.09015 -0.08443 -0.00128 0.00124 0.00134 -0.00041 -0.00005 -0.00038 -0.00005 0.00056 0.00003 0.00003 -0.00005 -28.65661 -14.04674 -0.44825 -0.91186 0.01021 2.26625 2.45691 106.65148 -21.15897 54.93023 42.91673 -0.61677 -21.20933 54.60262 20.65003 20.90831 10.82160 17.03808 3.62357 18.16490 14.28559 -14.56347 -13.64005 -0.72118 0.69927 0.75528 -0.22985 -0.10101 -0.21364 -0.11315 0.31382 0.06858 0.07166 -0.11737 -10.22539 -5.01222 -0.15995 -0.32537 0.00364 0.80866 0.87669 38.05590 -7.55005 19.60047 15.31376 -0.22008 -7.56802 19.48357 7.36844 7.46060 3.86141 6.07961 1.29298 6.48169 5.09745 -5.19661 -4.86711 -0.25734 0.24952 0.26950 -0.08201 -0.03604 -0.07623 -0.04037 0.11198 0.02447 0.02557 -0.04188 -9.55881 -4.68549 -0.14952 -0.30416 0.00340 0.75594 0.81954 35.57510 -7.05787 18.32275 14.31548 -0.20573 -7.07467 18.21347 6.88811 6.97426 3.60970 5.68329 1.20869 6.05916 4.76516 -4.85785 -4.54983 -0.24056 0.23325 0.25194 -0.07667 -0.03369 -0.07126 -0.03774 0.10468 0.02288 0.02390 -0.03915 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 0.025716 -0.299099 -0.048810 0.001655 0.001464 0.003239 0.002568 -0.457492 -0.024696 -0.004840 -0.002085 0.001899 -0.021650 -0.000841 -0.004332 -0.006898 0.012379 -0.014380 -0.050811 0.385214 0.290813 0.478363 0.350464 0.000598 -0.003723 -0.003727 -0.000441 -0.003119 -0.000078 -0.001598 -0.002404 -0.000826 -0.000403 -0.000227 -0.034307 0.600904 0.108008 -0.000444 -0.001554 -0.002181 -0.001448 0.888799 0.019788 -0.000827 0.015259 0.000075 0.019434 0.000026 -0.005072 -0.003867 -0.009601 0.000962 -0.034246 0.390696 0.299439 0.496020 0.354361 -0.000410 0.001769 0.002120 0.000353 0.001709 0.000127 0.000790 -0.000086 0.000393 0.000079 0.000014 0.008591 -0.301805 -0.059198 -0.001211 0.000089 -0.001058 -0.001120 -0.431307 0.004907 0.005667 -0.013174 -0.001974 0.002215 0.000815 0.009405 0.010765 -0.002778 0.013417 0.085057 -0.775909 -0.590252 -0.974383 -0.704825 -0.000188 0.001954 0.001607 0.000088 0.001410 -0.000049 0.000808 0.002490 0.000433 0.000324 0.000213 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 0.004075 0.090835 0.011660 -0.000315 -0.000383 0.001247 -0.002256 0.017897 -0.000199 -0.005675 0.001442 0.014981 -0.001221 -0.008014 0.003404 0.003537 -0.017222 0.019987 -0.004253 -0.003788 0.006048 0.007105 0.005441 -0.000734 -0.002392 -0.000330 -0.000232 -0.000943 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AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9967,-.0933,.5057;-5.5827,-.0906,1.5661;-5.6051,.0111,-.6826;-7.0219,.1245,-.6441;-7.354,.1963,-1.6847;-7.4692,-.7575,-.1649;-7.3251,1.0226,-.0882;-3.5588,-.2171,.3732;-2.6169,.0043,-.7735;-2.2146,-.9481,-1.1632;-1.7292,.574,.3099;-1.4986,1.6412,.3558;-2.4902,-.1173,1.4191;-2.0495,-1.103,1.6538;-2.6907,.4423,2.3416;-2.9158,.6603,-1.6007;1.2565,.6038,.1367;1.6318,-1.6342,.0095;2.247,-.3672,.0375;2.1858,-2.7016,-.0746;1.354,1.803,.1885;.2518,-1.4236,.0965;.0781,-.1438,.1653;3.6418,-.1158,-.0324;4.5331,-.955,.6425;4.1136,.9706,-.775;5.9015,-.7051,.5629;4.1548,-1.7995,1.2169;5.4836,1.2181,-.8321;3.4105,1.6192,-1.2964;6.3812,.3813,-.1689;6.5967,-1.3641,1.0855;5.85,2.0695,-1.4078;7.4535,.5757,-.2224; Gaussian 16 GINC-LOCALHOST KWY TitleCard Required ES64L-G16RevA.03 5-Dec-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 UM062X def2SVP FTS #pguess=read opt=(TS,noeigen,recalc=20,maxstep=10,nofreeze,addred,gdiis) freq scrf=(smd,solvent=thf) nosymm def2svp um062x geom=check 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 0 0 0 0 0 0 0 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9967,-.0933,.5057;-5.5827,-.0906,1.5661;-5.6051,.0111,-.6826;-7.0219,.1245,-.6441;-7.354,.1963,-1.6847;-7.4692,-.7575,-.1649;-7.3251,1.0226,-.0882;-3.5588,-.2171,.3732;-2.6169,.0043,-.7735;-2.2146,-.9481,-1.1632;-1.7292,.574,.3099;-1.4986,1.6412,.3558;-2.4902,-.1173,1.4191;-2.0495,-1.103,1.6538;-2.6907,.4423,2.3416;-2.9158,.6603,-1.6007;1.2565,.6038,.1367;1.6318,-1.6342,.0095;2.247,-.3672,.0375;2.1858,-2.7016,-.0746;1.354,1.803,.1885;.2518,-1.4236,.0965;.0781,-.1438,.1653;3.6418,-.1158,-.0324;4.5331,-.955,.6425;4.1136,.9706,-.775;5.9015,-.7051,.5629;4.1548,-1.7995,1.2169;5.4836,1.2181,-.8321;3.4105,1.6192,-1.2964;6.3812,.3813,-.1689;6.5967,-1.3641,1.0855;5.85,2.0695,-1.4078;7.4535,.5757,-.2224; chk=TS1.chk #p guess=read opt=(TS,noeigen,recalc=20,maxstep=10,nofreeze,addred,gdi 1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,29=2002,38=1,71=20/1,3 2/9=110,12=2,15=1,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=20,74=-55,116=2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=20/2 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=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=20/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,14=-2,25=1,30=1,70=32205,71=2,72=20,74=-55,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 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=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=20/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required Redundant internal coordinates found in file. (old form). 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 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/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 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2116 1.339 1.4492 1.4219 1.0947 1.0988 1.0989 1.5003 1.4986 1.1048 1.5121 1.0973 1.0928 1.5124 1.95 1.1049 1.0975 1.3906 1.2043 1.3959 1.4087 1.2056 1.3987 1.419 1.2933 1.3979 1.398 1.3933 1.0892 1.3933 1.0895 1.395 1.0912 1.3948 1.0912 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.8299 124.0633 112.1059 115.783 106.3667 110.6949 110.7194 110.0997 110.0924 108.8536 132.8569 129.6384 94.3533 111.7796 82.9101 119.5607 111.3352 110.3971 118.3485 121.46 93.3143 110.6235 121.457 99.6149 110.6408 82.9573 111.9188 119.3641 111.2762 118.378 110.4385 129.8447 103.2234 126.9319 126.6583 107.1125 126.2292 108.564 125.4459 125.9888 106.5467 125.9258 119.5191 114.5531 119.775 119.7113 120.5136 119.4051 119.9112 120.6819 119.4503 119.9336 120.6144 120.4869 119.3432 120.1684 120.443 119.3651 120.1902 119.6939 120.1564 120.1497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -0.2278 179.4444 -166.8204 -12.2516 13.5083 168.0771 -179.8199 -60.2281 60.5836 -108.3891 141.4222 22.7659 90.98 -19.2087 -137.865 -142.3937 107.4611 -23.709 19.203 -90.9423 137.8876 -111.4061 19.0032 132.5233 137.9337 -91.6569 21.8631 8.4474 138.8567 -107.6232 -19.0236 91.8026 -138.6822 111.388 -137.7859 -8.2707 -132.5287 -21.7025 107.8127 128.9199 -51.6232 -0.0815 179.3754 -129.0883 50.3686 -179.9652 -0.3485 0.071 179.6876 179.5212 0.0408 -0.4441 -179.9245 179.7926 0.1785 -0.1501 -179.7641 0.1708 -179.7722 141.1755 -38.762 -39.2736 140.7889 -179.6509 -0.1344 179.6667 0.1606 -0.3963 -179.9025 179.543 0.0043 -0.394 -179.9327 0.7915 -179.6544 -179.7062 -0.1521 0.7995 -179.6798 -179.6651 -0.1443 -0.3928 179.6082 -179.9432 0.0577 -0.4109 179.5882 -179.9277 0.0714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 30 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06010 0.00212 0.00344 0.00468 0.00533 0.00624 0.01114 0.01194 0.01436 0.01788 0.01812 0.01924 0.01938 0.02008 0.02177 0.02415 0.02498 0.02616 0.02831 0.02833 0.03048 0.03070 0.03097 0.03527 0.03697 0.03767 0.04395 0.04502 0.04835 0.05164 0.05548 0.06364 0.06558 0.06901 0.08039 0.08281 0.08619 0.09777 0.10456 0.10931 0.11193 0.11957 0.12142 0.12192 0.13245 0.14046 0.15552 0.17264 0.17695 0.18770 0.18858 0.18966 0.19095 0.19529 0.19653 0.20591 0.21654 0.22072 0.23916 0.24956 0.25204 0.25596 0.26147 0.28650 0.29154 0.31218 0.31839 0.33402 0.34038 0.34977 0.35033 0.35055 0.35705 0.36094 0.36450 0.36634 0.36661 0.36701 0.36840 0.37130 0.37221 0.37243 0.38633 0.39073 0.39908 0.42243 0.43904 0.46946 0.49631 0.49860 0.52511 0.53269 0.53974 0.93658 0.94347 0.95256 R15 D64 R25 A29 R23 1 -0.76150 -0.19944 0.16580 -0.15779 -0.14808 D32 D52 D50 R14 A15 1 2 0.00046237 0.00000015 0.00000084 0.00000083 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 R29 R30 R31 R32 R33 R34 R35 R36 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.27298 2.50389 2.81685 2.69758 2.06729 2.07483 2.07512 2.77047 2.71981 2.08465 2.86000 2.06249 2.05996 2.93731 3.39599 2.09541 2.06552 2.58668 2.26214 2.77566 2.69070 2.26766 2.63984 2.68167 2.45565 2.64169 2.64130 2.63255 2.05828 2.63325 2.05886 2.63629 2.06203 2.63576 2.06204 2.06176 2.18333 2.15107 1.94875 2.02521 1.85393 1.92446 1.92537 1.92655 1.92627 1.90695 2.20569 2.13517 1.78151 2.02448 1.20110 2.06416 1.90465 2.02462 2.09520 2.12617 1.65527 1.89986 2.10767 1.82858 1.82224 1.19284 2.03194 2.06806 1.86528 2.11371 2.03219 2.27560 1.83371 2.17376 2.18511 1.87220 2.22340 1.89112 2.19822 2.19366 1.90754 1.77604 1.97429 1.91997 2.08787 2.09087 2.10444 2.08374 2.09371 2.10570 2.08384 2.09440 2.10493 2.10253 2.08308 2.09756 2.10231 2.08315 2.09770 2.08941 2.09679 2.09698 0.00667 3.13905 -2.77381 -0.31820 0.37680 2.83240 -3.13406 -1.04648 1.06140 -2.64374 1.86522 -0.11852 1.07701 -0.69722 -2.68096 -1.91496 2.64541 0.08593 0.67797 -1.04484 2.67887 -1.66413 0.62300 2.49091 2.67666 -1.31940 0.54852 0.27773 2.56485 -1.85042 -0.63884 1.32162 -2.57776 1.66103 -2.66169 -0.27789 -2.57426 -0.61380 1.77001 -2.87454 -0.81576 1.10872 -3.11569 -1.12299 0.93580 -3.11709 0.00442 0.00876 3.13027 2.07835 -0.01905 -1.07780 3.10798 3.07370 -0.04787 0.00322 -3.11835 -0.01566 -3.08411 2.47098 -0.66781 -0.69409 2.45031 -1.95136 0.02145 3.13820 0.00518 -0.00622 -3.13923 3.13278 -0.00276 -0.00598 -3.14152 0.01235 -3.13625 -3.13788 -0.00329 0.01220 -3.13664 -3.13548 -0.00114 -0.00623 3.13546 -3.14076 0.00093 -0.00618 3.13532 -3.14045 0.00104 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 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 -0.00001 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 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00000 0.00002 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 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0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00006 0.00002 -0.00010 -0.00003 0.00018 0.00018 0.00018 0.00008 0.00006 0.00008 0.00002 -0.00001 0.00002 -0.00006 -0.00000 -0.00007 0.00000 0.00006 -0.00001 -0.00005 0.00000 -0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00007 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00001 -0.00010 -0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00009 0.00002 0.00011 -0.00001 0.00000 0.00031 0.00029 0.00021 0.00019 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -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 0.00001 0.00003 -0.00005 -0.00001 -0.00000 0.00000 0.00000 0.00007 0.00004 -0.00001 -0.00006 -0.00000 -0.00001 -0.00012 0.00009 0.00001 -0.00000 0.00000 -0.00001 0.00005 -0.00008 -0.00002 0.00010 0.00001 -0.00008 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00009 -0.00005 -0.00004 -0.00001 0.00014 0.00002 -0.00007 0.00001 0.00004 0.00003 0.00006 -0.00010 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00005 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00003 -0.00043 -0.00011 -0.00005 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00011 -0.00057 -0.00071 -0.00065 -0.00079 -0.00006 -0.00006 -0.00007 0.00002 -0.00013 -0.00004 0.00011 -0.00004 0.00005 0.00015 0.00018 0.00015 0.00005 0.00008 0.00005 -0.00003 0.00009 0.00008 0.00007 0.00020 0.00019 -0.00005 0.00007 0.00007 -0.00010 -0.00008 -0.00009 -0.00001 0.00001 -0.00001 -0.00013 -0.00011 -0.00013 0.00057 0.00020 0.00061 0.00024 0.00061 0.00024 0.00002 -0.00057 -0.00001 -0.00060 -0.00032 0.00006 -0.00035 0.00003 -0.00003 0.00056 -0.00004 0.00055 0.00008 0.00006 0.00020 0.00010 -0.00049 -0.00059 0.00054 -0.00009 -0.00011 -0.00013 -0.00001 -0.00002 0.00012 0.00010 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 2.27299 2.50392 2.81680 2.69756 2.06729 2.07483 2.07513 2.77055 2.71985 2.08463 2.85994 2.06248 2.05995 2.93719 3.39607 2.09542 2.06552 2.58669 2.26212 2.77571 2.69062 2.26764 2.63995 2.68168 2.45557 2.64168 2.64130 2.63255 2.05829 2.63324 2.05886 2.63629 2.06203 2.63576 2.06204 2.06176 2.18330 2.15109 1.94876 2.02521 1.85392 1.92447 1.92538 1.92654 1.92627 1.90695 2.20568 2.13520 1.78143 2.02443 1.20106 2.06415 1.90478 2.02464 2.09513 2.12618 1.65531 1.89988 2.10774 1.82848 1.82222 1.19283 2.03196 2.06806 1.86526 2.11371 2.03219 2.27559 1.83375 2.17374 2.18516 1.87219 2.22336 1.89110 2.19825 2.19363 1.90757 1.77561 1.97418 1.91992 2.08789 2.09084 2.10445 2.08373 2.09371 2.10571 2.08385 2.09440 2.10492 2.10253 2.08308 2.09755 2.10230 2.08316 2.09770 2.08942 2.09678 2.09698 0.00669 3.13916 -2.77437 -0.31891 0.37615 2.83161 -3.13412 -1.04654 1.06133 -2.64372 1.86509 -0.11856 1.07712 -0.69726 -2.68091 -1.91482 2.64560 0.08608 0.67802 -1.04475 2.67892 -1.66416 0.62309 2.49099 2.67674 -1.31920 0.54871 0.27768 2.56493 -1.85035 -0.63894 1.32154 -2.57786 1.66102 -2.66168 -0.27790 -2.57439 -0.61391 1.76988 -2.87397 -0.81556 1.10933 -3.11544 -1.12238 0.93604 -3.11707 0.00385 0.00875 3.12967 2.07803 -0.01899 -1.07815 3.10801 3.07367 -0.04731 0.00318 -3.11781 -0.01558 -3.08405 2.47118 -0.66771 -0.69458 2.44971 -1.95082 0.02136 3.13809 0.00506 -0.00623 -3.13926 3.13290 -0.00266 -0.00597 -3.14153 0.01235 -3.13624 -3.13787 -0.00327 0.01220 -3.13667 -3.13546 -0.00114 -0.00622 3.13548 -3.14076 0.00094 -0.00618 3.13530 -3.14044 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.001727 0.000462 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.092879e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2028 1.325 1.4906 1.4275 1.094 1.098 1.0981 1.4661 1.4393 1.1031 1.5134 1.0914 1.0901 1.5544 1.7971 1.1088 1.093 1.3688 1.1971 1.4688 1.4239 1.2 1.3969 1.4191 1.2995 1.3979 1.3977 1.3931 1.0892 1.3935 1.0895 1.3951 1.0912 1.3948 1.0912 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 125.0954 123.2471 111.6552 116.0361 106.2221 110.2634 110.3156 110.3832 110.367 109.2604 126.3766 122.3361 102.0732 115.9943 68.8179 118.2674 109.1283 116.0022 120.046 121.8206 94.8401 108.8539 120.7608 104.7698 104.4068 68.3448 116.4219 118.4909 106.8725 121.1064 116.4357 130.3825 105.0638 124.5473 125.1976 107.2689 127.3912 108.3529 125.9489 125.6872 109.2941 101.7598 113.1185 110.0063 119.6263 119.7978 120.5757 119.3892 119.961 120.6479 119.3955 120.0001 120.6035 120.466 119.3516 120.1812 120.4535 119.3559 120.1892 119.7145 120.1372 120.1484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 0.3821 179.8543 -158.9273 -18.2318 21.5891 162.2846 -179.5682 -59.9589 60.8135 -151.4752 106.8694 -6.7907 61.7079 -39.9475 -153.6076 -109.7194 151.571 4.9236 38.8449 -59.8647 153.4878 -95.3476 35.6951 142.7188 153.3615 -75.5959 31.4279 15.9125 146.9551 -106.0211 -36.6031 75.7233 -147.695 95.17 -152.5036 -15.9219 -147.4942 -35.1679 101.4139 -164.6989 -46.7394 63.5248 -178.5157 -64.3424 53.6171 -178.5959 0.2532 0.502 179.351 119.0809 -1.0915 -61.7534 178.0741 176.1099 -2.7429 0.1844 -178.6685 -0.8974 -176.7066 141.5767 -38.2628 -39.7683 140.3922 -111.8049 1.229 179.8056 0.2969 -0.3561 -179.8648 179.4952 -0.1581 -0.3428 -179.9961 0.7076 -179.6937 -179.7872 -0.1885 0.6993 -179.7165 -179.6496 -0.0653 -0.3572 179.6486 -179.9526 0.0532 -0.3538 179.6404 -179.9346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.211556 0.000000 1.339037 2.251060 0.000000 2.339013 2.646219 1.421861 0.000000 3.230904 3.713170 2.024171 1.094704 0.000000 2.646542 2.645743 2.081683 1.098836 1.797939 0.000000 2.649454 2.648065 2.082013 1.098875 1.797890 1.787559 0.000000 1.449246 2.352681 2.313849 3.625530 4.336954 3.984026 3.991831 0.000000 2.703517 3.778665 2.989593 4.408554 4.827781 4.949250 4.865572 1.500300 0.000000 3.354933 4.419046 3.556152 4.952741 5.290974 5.351905 5.581751 2.168318 1.104832 0.000000 3.340642 4.107179 4.040363 5.396761 5.979952 5.911480 5.627963 1.994312 1.512080 2.173165 0.000000 3.907342 4.598249 4.538577 5.814393 6.366889 6.455424 5.876061 2.774512 2.281497 3.086137 1.092759 0.000000 2.667797 3.096066 3.759771 4.985109 5.778262 5.263922 5.191110 1.498603 2.199554 2.726618 1.512362 2.281721 0.000000 3.320149 3.676378 4.397954 5.613523 6.400890 5.727119 5.948512 2.168610 2.727540 2.826125 2.172740 3.085249 1.104918 0.000000 2.995811 3.041213 4.221987 5.270160 6.165882 5.527745 5.264839 2.250157 3.146570 3.800487 2.251535 2.608045 1.097470 1.808916 0.000000 3.055258 4.207677 2.914900 4.249971 4.463175 4.980405 4.675540 2.253719 1.097277 1.808234 2.250792 2.607382 3.147190 3.801480 3.954723 0.000000 6.302679 7.021345 6.935684 8.328928 8.810455 8.836343 8.594732 4.890473 4.023794 4.018336 2.990839 2.952006 4.025188 4.017988 4.524123 4.519932 0.000000 6.823260 7.540149 7.453749 8.854741 9.325517 9.144746 9.343122 5.392834 4.620470 4.079352 4.032678 4.543885 4.612878 4.066673 5.332395 5.342073 2.272819 0.000000 7.263926 7.982266 7.894100 9.306916 9.770492 9.726096 9.673272 5.817425 4.944993 4.656761 4.095127 4.261920 4.940873 4.649051 5.508618 5.513056 1.390618 1.408733 0.000000 7.663440 8.358149 8.272053 9.648489 10.099419 9.849190 10.214099 6.274891 5.556640 4.860465 5.119092 5.711396 5.547539 4.845740 6.285159 6.297443 3.440146 1.205632 2.337974 0.000000 6.635307 7.321276 7.238680 8.582904 9.050943 9.193969 8.718493 5.315120 4.464165 4.704341 3.321338 2.862045 4.469903 4.709129 4.779850 4.768455 1.204273 3.453055 2.351608 4.588400 0.000000 5.429894 6.162609 6.080197 7.473426 7.977794 7.754072 7.964162 4.006635 3.320413 2.810075 2.821431 3.538930 3.312760 2.797158 4.144956 4.154138 2.263085 1.398651 2.258381 2.324433 3.410952 0.000000 5.086397 5.831746 5.748156 7.151003 7.666415 7.579345 7.498800 3.643560 2.857621 2.769161 1.950000 2.389235 2.858130 2.768088 3.570184 3.567710 1.395876 2.158541 2.184113 3.323012 2.327846 1.293337 0.000000 8.655189 9.361935 9.270554 10.683898 11.123595 11.130229 11.025926 7.212688 6.303517 6.022381 5.425875 5.446147 6.301413 6.017333 6.785813 6.787011 2.497199 2.519381 1.418971 2.967895 2.994076 3.635771 3.569265 0.000000 9.569620 10.194553 10.269968 11.676421 12.167361 12.031020 12.044164 8.129948 7.351705 6.985196 6.454824 6.572925 7.115593 6.661481 7.551333 7.945268 3.663605 3.046253 2.436777 3.012476 4.233155 4.341338 4.553342 1.397948 0.000000 9.261172 10.031207 9.766412 11.168404 11.529693 11.726872 11.459443 7.848253 6.799541 6.624133 5.955919 5.764122 7.043310 6.941397 7.502736 7.084568 3.021437 3.682360 2.436010 4.206238 3.039214 4.626599 4.290889 1.397971 2.427579 0.000000 10.915468 11.544263 11.595944 13.006132 13.474891 13.390562 13.354848 9.474785 8.651712 8.301236 7.741292 7.765890 8.455725 8.035343 8.849074 9.180981 4.844711 4.404526 3.707522 4.266031 5.206815 5.714258 5.863902 2.410010 1.393294 2.791868 0.000000 9.336323 9.892474 10.106566 11.492807 12.035614 11.752134 11.893563 7.919363 7.285025 6.852772 6.409220 6.673916 6.857644 6.258575 7.290547 7.998978 3.917089 2.801963 2.661324 2.521708 4.677732 4.078016 4.524073 2.158521 1.089212 3.412227 2.162502 0.000000 10.646372 11.398529 11.155201 12.554650 12.906409 13.119535 12.831777 9.234582 8.191149 8.004061 7.331001 7.095131 8.392423 8.265268 8.803025 8.452937 4.380015 4.866212 3.707409 5.178166 4.293888 5.934009 5.662971 2.410608 2.792849 1.393321 2.412323 3.882039 0.000000 8.766979 9.591348 9.178416 10.559090 10.865067 11.193540 10.819803 7.397982 6.261843 6.184707 5.485338 5.179659 6.723635 6.776808 7.200288 6.405787 2.779289 3.931071 2.660554 4.654252 2.543167 4.601731 4.043457 2.158980 3.412602 1.089453 3.881302 4.307967 2.162017 0.000000 11.407684 12.098197 12.002977 13.413956 13.819801 13.897072 13.721500 9.972712 9.026227 8.754658 8.126772 7.997055 9.026167 8.752235 9.413027 9.410719 5.138619 5.162422 4.206458 5.207169 5.236562 6.395093 6.333749 2.787488 2.420621 2.419988 1.394984 3.410773 1.394839 3.410057 0.000000 11.677212 12.255196 12.405692 13.808471 14.308426 14.134361 14.173598 10.244877 9.498345 9.103283 8.583616 8.665912 9.178117 8.668796 9.544473 10.089684 5.769851 5.087337 4.583914 4.752970 6.190471 6.421775 6.695400 3.397032 2.149905 3.883066 1.091208 2.483866 3.403528 4.972489 2.160248 0.000000 11.224522 12.009046 11.661176 13.040450 13.339127 13.672515 13.282370 9.845134 8.738224 8.614217 7.914039 7.569397 9.073772 9.046603 9.468368 8.880493 5.063068 5.789620 4.583492 6.161819 4.778451 6.767946 6.378797 3.397617 3.884046 2.150163 3.403696 4.973224 1.091207 2.483270 2.160349 4.308646 0.000000 12.489320 13.175102 13.078860 14.488542 14.884342 14.982172 14.785930 11.056817 10.101602 9.832573 9.198076 9.033746 10.102040 9.830780 10.464016 10.460825 6.207449 6.231296 5.297536 6.205711 6.235292 7.480816 7.420529 3.878565 3.408719 3.408211 2.160014 4.312110 2.159812 4.311400 1.091078 2.491479 2.491582 0.000000 1.1660563 0.1048750 0.1009414 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 0 0 0 0 0 0 0 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7506,.4226,.8085;-3.5472,1.3117,1.5927;-4.9007,.2017,.1889;-5.9594,1.1106,.4899;-6.8225,.7789,-.0946;-6.1907,1.083,1.5629;-5.6762,2.1331,.2067;-2.7181,-.5824,.4267;-2.7116,-1.4042,-.7874;-2.2068,-2.3817,-.7069;-1.6673,-.3112,-.8612;-1.8657,.641,-1.3532;-1.313,-.366,.6512;-.6924,-1.2722,.8038;-1.0036,.5323,1.1916;-3.586,-1.3695,-1.4397;.8023,.0523,-1.3429;1.3737,-1.9953,-.5623;1.7612,-.6274,-.6414;2.0285,-2.8723,-.0704;.7431,1.2057,-1.6577;.158,-2.1217,-1.2387;-.2075,-.9577,-1.6861;2.9523,-.0721,-.1059;3.4148,-.5011,1.1415;3.6508,.9002,-.8273;4.5869,.0443,1.6606;2.8638,-1.261,1.6941;4.8137,1.4475,-.2888;3.2818,1.2277,-1.7987;5.2872,1.0206,.9517;4.9501,-.2946,2.6322;5.3559,2.2099,-.8504;6.2015,1.4483,1.3659; 0.000000 1.202810 0.000000 1.325001 2.243874 0.000000 2.335340 2.659938 1.427496 0.000000 3.221738 3.722740 2.026577 1.093963 0.000000 2.638086 2.653552 2.080598 1.097954 1.799709 0.000000 2.644968 2.669905 2.081360 1.098109 1.799658 1.790742 0.000000 1.490613 2.373737 2.331359 3.657412 4.355643 4.015447 4.021527 0.000000 2.638846 3.706609 2.885102 4.301616 4.705890 4.879959 4.721097 1.466072 0.000000 3.541763 4.552596 3.838415 5.264140 5.627582 5.747009 5.766679 2.187227 1.103148 0.000000 2.768862 3.491377 3.438111 4.719053 5.324719 5.318035 4.815189 1.684167 1.513447 2.145142 0.000000 2.876365 3.457701 3.432510 4.513964 5.115971 5.234932 4.379362 2.321960 2.284411 3.109819 1.090082 0.000000 2.566802 2.948350 3.661656 4.878079 5.676464 5.169430 5.047815 1.439263 2.259100 2.589661 1.554359 2.310305 0.000000 3.496397 3.930479 4.501132 5.789446 6.526308 6.029487 6.065503 2.172858 2.574202 2.409677 2.155473 3.112840 1.108845 0.000000 2.775712 2.690386 4.037601 5.038524 5.964494 5.229454 5.036416 2.183355 3.253255 3.680133 2.316507 2.689113 1.093028 1.871735 0.000000 2.879769 4.047900 2.617063 3.937946 4.110958 4.670617 4.398532 2.203666 1.091420 1.861131 2.266235 2.647435 3.247353 3.662709 4.148388 0.000000 5.049143 5.396435 5.906965 7.085143 7.760395 7.642475 6.978585 3.990860 3.844101 3.922112 2.542215 2.732194 2.936949 2.931942 3.148841 4.613835 0.000000 5.829584 6.308403 6.690250 8.032992 8.665671 8.438807 8.205844 4.440418 4.134027 3.604191 3.489017 4.250863 3.368349 2.580324 3.888038 5.075452 2.264591 0.000000 5.795174 6.077012 6.764408 7.994243 8.715323 8.427147 7.978316 4.605040 4.542076 4.338922 3.450033 3.907707 3.345085 2.919606 3.514087 5.457108 1.368813 1.423857 0.000000 6.710208 7.166610 7.584895 8.943419 9.574614 9.266496 9.192003 5.293471 5.013832 4.310862 4.565488 5.399502 4.238858 3.275351 4.730516 5.971288 3.417068 1.199994 2.331746 0.000000 5.185377 5.383560 6.022453 7.038771 7.737175 7.646200 6.748503 4.418318 4.416293 4.740775 2.957254 2.686515 3.468247 3.776139 3.409236 5.041803 1.197071 3.441490 2.330202 4.560953 0.000000 5.093287 5.790813 5.746856 7.131531 7.645283 7.643642 7.364075 3.662619 2.992196 2.437734 2.598448 3.426548 2.969521 2.369937 3.781463 3.824092 2.269816 1.396945 2.271508 2.329667 3.404313 0.000000 4.547762 5.201416 5.185185 6.488297 7.021963 7.107732 6.560653 3.302738 2.697749 2.642704 1.797080 2.327359 2.652453 2.556112 3.336969 3.412438 1.468816 2.199931 2.253026 3.358001 2.363174 1.299473 0.000000 6.783018 6.858848 7.863293 9.009565 9.811818 9.365569 8.911285 5.718134 5.858196 5.684278 4.687028 5.027691 4.341921 3.943521 4.206917 6.797865 2.483570 2.529542 1.419078 2.948824 2.986886 3.645790 3.642145 0.000000 7.232369 7.208312 8.399382 9.534077 10.390878 9.744412 9.511013 6.174951 6.486104 6.209310 5.465816 5.950860 4.755097 4.192593 4.537963 7.511862 3.647478 3.049872 2.435009 3.002163 4.229338 4.347255 4.617915 1.397920 0.000000 7.594969 7.605019 8.639907 9.702292 10.499603 10.129208 9.464702 6.658270 6.766938 6.715344 5.454401 5.547564 5.331795 5.122738 5.086690 7.609002 3.016412 3.693070 2.436951 4.175688 3.039345 4.636843 4.367520 1.397716 2.428084 0.000000 8.389408 8.232497 9.602346 10.664497 11.566992 10.827967 10.573885 7.434888 7.833193 7.592387 6.752843 7.146716 5.999641 5.507996 5.631306 8.854739 4.831607 4.407479 3.706083 4.248324 5.209119 5.719498 5.932161 2.409610 1.393085 2.792576 0.000000 6.882519 6.908718 8.043198 9.215427 10.059143 9.353954 9.309346 5.764047 6.104397 5.721138 5.287979 5.939074 4.397086 3.665980 4.292498 7.171622 3.898450 2.801943 2.659242 2.531231 4.670838 4.082080 4.577182 2.159015 1.089197 3.412821 2.161943 0.000000 8.694849 8.571034 9.805558 10.806417 11.657010 11.165027 10.523878 7.833212 8.062873 8.007708 6.739688 6.811565 6.458185 6.237523 6.072053 8.933837 4.375928 4.874444 3.707700 5.144417 4.301381 5.942726 5.740097 2.409832 2.792791 1.393456 2.412598 3.881968 0.000000 7.543154 7.625167 8.482670 9.521047 10.256814 10.052294 9.224175 6.650319 6.623439 6.659100 5.266911 5.199928 5.445512 5.368049 5.271597 7.351202 2.781597 3.944196 2.663279 4.622536 2.542701 4.614086 4.118652 2.159503 3.413408 1.089504 3.882062 4.309024 2.162065 0.000000 9.058689 8.862433 10.249224 11.256464 12.157294 11.494370 11.044852 8.181081 8.537301 8.395632 7.309311 7.524735 6.750993 6.405825 6.314319 9.495535 5.130079 5.167533 4.205593 5.178675 5.243341 6.401632 6.408082 2.786519 2.420257 2.420188 1.395064 3.410268 1.394786 3.410177 0.000000 8.918590 8.710013 10.161389 11.206272 12.131866 11.276452 11.166642 7.984183 8.463204 8.168565 7.482887 7.950721 6.569257 6.011317 6.181042 9.518371 5.755484 5.087947 4.582117 4.741670 6.192957 6.425389 6.759248 3.396739 2.149784 3.883747 1.091180 2.483217 3.403781 4.973223 2.160434 0.000000 9.427296 9.275814 10.502888 11.447296 12.285488 11.849805 11.082851 8.638093 8.840231 8.848538 7.461984 7.407141 7.305070 7.172352 6.886756 9.649658 5.062915 5.798593 4.584308 6.124406 4.789371 6.777236 6.456203 3.396923 3.883965 2.150167 3.403882 4.973133 1.091183 2.483086 2.160272 4.308795 0.000000 10.020288 9.752285 11.233804 12.197075 13.122758 12.399150 11.953731 9.195892 9.602956 9.469118 8.365049 8.551349 7.763371 7.432532 7.265183 10.564372 6.199852 6.235675 5.296631 6.176100 6.244641 7.486828 7.495233 3.877557 3.408242 3.408343 2.159848 4.311398 2.159717 4.311395 1.091038 2.491420 2.491460 0.000000 0.6951795 0.1514089 0.1421950 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 34 MxSgA2= 34. -14.82169 -14.80366 -10.70402 -10.69215 -10.68525 -10.66217 -10.60996 -10.60564 -10.60088 -10.58390 -10.58297 -10.56266 -10.56224 -10.56040 -10.56018 -10.55796 -1.22260 -1.22105 -1.16684 -1.13055 -1.12665 -1.05097 -1.01016 -0.95110 -0.86007 -0.84850 -0.83960 -0.83903 -0.78537 -0.76156 -0.73934 -0.71892 -0.68209 -0.66871 -0.66702 -0.63094 -0.61587 -0.61074 -0.58232 -0.58157 -0.56773 -0.56154 -0.55448 -0.54032 -0.53022 -0.51911 -0.51052 -0.50468 -0.48975 -0.48578 -0.48056 -0.47553 -0.47023 -0.45855 -0.45487 -0.44601 -0.43404 -0.42590 -0.42197 -0.41518 -0.40736 -0.40459 -0.38115 -0.37930 -0.36463 -0.36086 -0.33388 -0.31331 -0.29335 -0.27909 -0.07911 0.00087 0.01805 0.02233 0.09179 0.11305 0.11335 0.11539 0.12166 0.12674 0.13858 0.14647 0.15172 0.15827 0.16499 0.17565 0.18579 0.18997 0.19137 0.19372 0.19565 0.20397 0.20936 0.21870 0.22202 0.24989 0.26559 0.27464 0.27845 0.28748 0.31011 0.32115 0.32875 0.33074 0.33149 0.35438 0.36398 0.37214 0.38127 0.39674 0.40833 0.41438 0.44321 0.44912 0.45587 0.46563 0.47822 0.48341 0.48649 0.49845 0.50739 0.51147 0.52248 0.52531 0.53114 0.53514 0.53797 0.55470 0.55987 0.57164 0.57825 0.58480 0.59275 0.59653 0.60916 0.62488 0.62903 0.64756 0.65418 0.65713 0.66801 0.67560 0.67799 0.68945 0.69377 0.69623 0.69979 0.70139 0.70675 0.70828 0.71262 0.71527 0.72186 0.72573 0.72723 0.73154 0.73438 0.74567 0.75202 0.75909 0.77026 0.77615 0.78191 0.78541 0.79354 0.80066 0.81752 0.82554 0.84204 0.85608 0.87024 0.88973 0.92368 0.93014 0.94192 0.94637 0.95169 0.96791 0.98743 0.99743 1.00269 1.03336 1.05287 1.06710 1.08019 1.09339 1.10754 1.13039 1.13829 1.15624 1.16338 1.17216 1.18365 1.19225 1.21260 1.22597 1.23474 1.24810 1.25673 1.26612 1.27185 1.28999 1.29766 1.31504 1.31600 1.32393 1.33799 1.34594 1.36029 1.39455 1.40010 1.43806 1.44348 1.47443 1.50600 1.51514 1.52621 1.53793 1.56515 1.57264 1.57853 1.60130 1.60708 1.61664 1.62343 1.63830 1.64788 1.68736 1.70037 1.71051 1.72461 1.73121 1.74042 1.75352 1.76405 1.77488 1.78186 1.78809 1.79741 1.80019 1.80656 1.81305 1.81793 1.82452 1.82829 1.83935 1.84300 1.85524 1.86113 1.86696 1.87463 1.89403 1.90057 1.90939 1.91857 1.93181 1.94707 1.94958 1.95432 1.98149 1.98269 2.00108 2.00858 2.01510 2.02086 2.02430 2.02561 2.05967 2.07318 2.07808 2.08184 2.14010 2.15457 2.16794 2.17834 2.19108 2.20092 2.20273 2.22836 2.24827 2.25527 2.28726 2.30982 2.31820 2.33135 2.33571 2.33999 2.35115 2.35664 2.37722 2.37905 2.39550 2.39831 2.44737 2.46550 2.48932 2.49132 2.51943 2.52562 2.54055 2.57519 2.57663 2.57883 2.59170 2.63675 2.64642 2.64979 2.69033 2.70027 2.70690 2.74517 2.74723 2.75017 2.75970 2.76441 2.77700 2.78240 2.78959 2.80020 2.81649 2.82627 2.84086 2.84491 2.85135 2.88996 2.89704 2.90721 2.91242 2.92783 2.94184 2.95591 2.97070 3.00519 3.03090 3.03912 3.12064 3.13907 3.16405 3.21138 3.22752 3.23246 3.26249 3.26786 3.27443 3.27596 3.36770 3.47632 3.49045 3.64351 3.67249 3.67568 3.70309 3.70627 3.74370 -19.67366 -19.63332 -19.62852 -19.61978 -14.85087 -14.82099 -14.80916 -10.70375 -10.69169 -10.68605 -10.66140 -10.61000 -10.60090 -10.59963 -10.58452 -10.58360 -10.56263 -10.56221 -10.56040 -10.56019 -10.55794 -1.23080 -1.21956 -1.17545 -1.14334 -1.12026 -1.05347 -0.99915 -0.95141 -0.87919 -0.84808 -0.83927 -0.83541 -0.78107 -0.75432 -0.73922 -0.71941 -0.68066 -0.67216 -0.66682 -0.62767 -0.61685 -0.60507 -0.60170 -0.57674 -0.56379 -0.55605 -0.55289 -0.54450 -0.53550 -0.52362 -0.50908 -0.50301 -0.49798 -0.49089 -0.47760 -0.47374 -0.46581 -0.45942 -0.45065 -0.44837 -0.43914 -0.42984 -0.42517 -0.42158 -0.41890 -0.41212 -0.38846 -0.38042 -0.36367 -0.35541 -0.34026 -0.31326 -0.29683 -0.27151 -0.07215 0.00684 0.01676 0.02240 0.07711 0.10351 0.10570 0.11311 0.12549 0.13095 0.13983 0.14532 0.15193 0.15996 0.16747 0.17617 0.18630 0.19115 0.19136 0.19234 0.19639 0.20320 0.21106 0.21880 0.22165 0.25859 0.26484 0.27135 0.27814 0.28678 0.30906 0.32836 0.32964 0.33097 0.33296 0.35494 0.36532 0.37095 0.38120 0.39594 0.40850 0.41218 0.44360 0.44935 0.45585 0.46597 0.48083 0.48453 0.49131 0.50295 0.51110 0.51435 0.52233 0.52419 0.53313 0.53717 0.54090 0.55408 0.56253 0.57329 0.57853 0.58551 0.59327 0.59559 0.60879 0.62959 0.63922 0.64766 0.65335 0.65961 0.66794 0.67563 0.68016 0.69015 0.69373 0.69935 0.70007 0.70284 0.70536 0.70792 0.71272 0.71550 0.72183 0.72463 0.72720 0.72994 0.73345 0.74789 0.75268 0.75820 0.77031 0.77594 0.78220 0.79222 0.79440 0.80722 0.81698 0.82573 0.84119 0.85430 0.86892 0.88871 0.91861 0.92918 0.93595 0.94249 0.94977 0.96701 0.97745 0.99216 0.99823 1.03278 1.04926 1.06996 1.07924 1.09306 1.10334 1.13097 1.13852 1.14904 1.15679 1.17131 1.18322 1.19420 1.20859 1.22600 1.23513 1.24729 1.25904 1.26647 1.27086 1.28962 1.29776 1.31371 1.31472 1.32428 1.33949 1.34554 1.35941 1.39310 1.39942 1.43669 1.44610 1.47387 1.50779 1.51214 1.52556 1.53736 1.57141 1.57438 1.58860 1.60007 1.60923 1.61113 1.62005 1.63817 1.65268 1.69344 1.70505 1.71234 1.73039 1.73136 1.73990 1.75499 1.76434 1.77393 1.78170 1.78724 1.79762 1.80066 1.81123 1.81229 1.82033 1.82476 1.82933 1.83694 1.84321 1.85458 1.85998 1.86801 1.87866 1.89227 1.89976 1.90844 1.92117 1.93800 1.94916 1.95066 1.95538 1.98139 1.98272 1.99616 2.01361 2.01611 2.02174 2.02465 2.02776 2.05789 2.07341 2.07931 2.09284 2.13993 2.15925 2.16763 2.17926 2.19937 2.20102 2.21014 2.22901 2.24788 2.26703 2.29811 2.31276 2.31783 2.33168 2.33900 2.33976 2.35195 2.35322 2.36781 2.37907 2.39987 2.41198 2.44958 2.46226 2.47942 2.48953 2.52407 2.53385 2.54882 2.55850 2.58071 2.58485 2.60905 2.63622 2.64558 2.64971 2.69072 2.70232 2.70985 2.74305 2.74964 2.75110 2.75703 2.76800 2.77267 2.78509 2.78777 2.80443 2.81233 2.82668 2.83326 2.84581 2.84989 2.88744 2.89666 2.91147 2.91339 2.91835 2.92905 2.96203 2.97495 2.99983 3.03553 3.03839 3.12668 3.13833 3.17137 3.20805 3.21721 3.22581 3.26227 3.26919 3.27157 3.28218 3.36206 3.47202 3.49429 3.64300 3.66831 3.68334 3.69878 3.71081 3.74136 -3.6572 3.2290 -1.6134 5.1385 -96.9556 -132.9788 -119.4811 0.9443 13.3352 -5.1835 19.5163 -16.5070 -3.0093 0.9443 13.3352 -5.1835 -65.2476 75.2052 -36.2594 -56.3184 45.3793 -96.4841 -11.5658 15.8452 -10.4267 -25.9842 -9961.0527 -965.2648 -468.9769 36.2062 761.7673 95.3088 40.1804 175.1496 57.1346 -2119.3714 -2229.0846 -203.3248 -107.0135 29.0716 4.6736 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. 1 1.0214 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 10413 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203478102. 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= 64620 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 2.75D+02 4.92D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 3.32D+01 8.62D-01. 102 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 2.31D+00 4.11D-01. 102 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 4.76D-02 2.90D-02. 102 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 5.38D-04 2.23D-03. 102 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 5.90D-06 2.54D-04. 99 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 3.99D-08 1.36D-05. 64 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 2.25D-10 1.17D-06. 11 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 1.30D-12 7.87D-08. 3 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 8.40D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 789 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.434 -11.161 205.258 -2.211 -25.527 156.982 258.295 -9.846 221.657 -3.987 -23.088 163.290 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.05098 0.04634 0.00148 -0.00162 0.00000 0.00101 0.00110 0.18974 -0.03764 0.02458 0.07635 -0.00028 -0.03773 0.02443 0.00924 0.00936 0.01925 0.03031 0.02243 -0.05993 -0.04713 -0.09015 -0.08443 -0.00128 0.00124 0.00134 -0.00041 -0.00005 -0.00038 -0.00005 0.00056 0.00003 0.00003 -0.00005 -28.65660 -14.04673 -0.44826 -0.91186 0.01021 2.26626 2.45691 106.65151 -21.15897 54.93021 42.91672 -0.61677 -21.20934 54.60263 20.65001 20.90832 10.82159 17.03810 3.62357 18.16493 14.28558 -14.56348 -13.64006 -0.72119 0.69927 0.75529 -0.22985 -0.10101 -0.21365 -0.11315 0.31382 0.06858 0.07166 -0.11737 -10.22539 -5.01222 -0.15995 -0.32538 0.00364 0.80866 0.87669 38.05591 -7.55005 19.60047 15.31375 -0.22008 -7.56802 19.48358 7.36844 7.46061 3.86141 6.07962 1.29298 6.48170 5.09745 -5.19661 -4.86711 -0.25734 0.24952 0.26951 -0.08202 -0.03604 -0.07623 -0.04037 0.11198 0.02447 0.02557 -0.04188 -9.55881 -4.68549 -0.14952 -0.30416 0.00340 0.75594 0.81954 35.57511 -7.05787 18.32275 14.31548 -0.20573 -7.07468 18.21348 6.88810 6.97427 3.60969 5.68330 1.20869 6.05917 4.76516 -4.85785 -4.54983 -0.24056 0.23325 0.25194 -0.07667 -0.03369 -0.07126 -0.03774 0.10468 0.02288 0.02390 -0.03915 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 0.025716 -0.299099 -0.048810 0.001655 0.001464 0.003239 0.002568 -0.457492 -0.024696 -0.004840 -0.002085 0.001899 -0.021650 -0.000841 -0.004332 -0.006898 0.012379 -0.014380 -0.050811 0.385214 0.290813 0.478363 0.350464 0.000598 -0.003723 -0.003727 -0.000441 -0.003119 -0.000078 -0.001598 -0.002404 -0.000826 -0.000403 -0.000227 -0.034307 0.600904 0.108008 -0.000444 -0.001554 -0.002181 -0.001448 0.888799 0.019788 -0.000827 0.015259 0.000075 0.019434 0.000026 -0.005072 -0.003867 -0.009601 0.000962 -0.034246 0.390696 0.299439 0.496020 0.354361 -0.000410 0.001769 0.002120 0.000353 0.001709 0.000127 0.000790 -0.000086 0.000393 0.000079 0.000014 0.008591 -0.301805 -0.059198 -0.001211 0.000089 -0.001058 -0.001120 -0.431307 0.004907 0.005667 -0.013174 -0.001974 0.002215 0.000815 0.009405 0.010765 -0.002778 0.013417 0.085057 -0.775910 -0.590252 -0.974383 -0.704825 -0.000188 0.001954 0.001607 0.000088 0.001410 -0.000049 0.000808 0.002490 0.000433 0.000324 0.000213 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 0.004075 0.090836 0.011660 -0.000315 -0.000383 0.001247 -0.002256 0.017897 -0.000199 -0.005675 0.001442 0.014981 -0.001221 -0.008014 0.003404 0.003537 -0.017222 0.019988 -0.004253 -0.003788 0.006048 0.007105 0.005441 -0.000734 -0.002392 -0.000330 -0.000232 -0.000943 -0.000401 -0.001137 -0.000458 -0.000040 -0.000456 -0.000119 -0.009152 0.005800 0.006648 0.002619 0.002222 0.001707 0.001466 0.001832 -0.007198 -0.015957 -0.000554 0.000517 0.009939 0.015728 0.008730 -0.006416 -0.000859 0.002355 0.007604 -0.060952 -0.050308 -0.081846 -0.061808 0.000243 -0.001467 0.000975 -0.000202 -0.002674 0.000500 0.002439 -0.000192 -0.000336 0.000353 -0.000002 -0.002219 0.036846 0.016281 -0.000157 -0.000285 0.000215 -0.000545 0.073760 0.002428 0.004408 0.001300 -0.000787 -0.000693 -0.003931 0.003199 -0.005259 0.000388 -0.002359 -0.007405 0.058020 0.039709 0.069331 0.051641 -0.002348 0.002162 0.002620 -0.000996 -0.000936 -0.000818 0.000265 0.002338 -0.000058 0.000122 0.000105 -0.0616 0.9974 0.0382 0.3997 -0.0104 0.9166 0.9146 0.0717 -0.398 -0.0346 0.0046 0.03 -4.649 0.621 4.028 -1.659 0.221 1.437 -1.551 0.207 1.344 1 C 13 0.9336 -0.079 -0.3496 0.3444 -0.0728 0.936 0.0994 0.9942 0.0407 -0.309 -0.3025 0.6115 22.356 21.891 -44.248 7.977 7.811 -15.789 7.457 7.302 -14.759 2 O 17 -0.3806 -0.0619 0.9227 0.9216 -0.1081 0.3729 0.0767 0.9922 0.0982 -0.063 -0.0475 0.1105 4.561 3.436 -7.997 1.627 1.226 -2.854 1.521 1.146 -2.668 3 O 17 -0.5104 -0.0111 0.8598 0.0758 0.9954 0.0579 0.8566 -0.0948 0.5073 -0.0028 -5.0E-4 0.0032 -0.371 -0.064 0.435 -0.132 -0.023 0.155 -0.124 -0.021 0.145 4 C 13 0.0534 0.9938 0.0975 -0.5967 -0.0465 0.8011 0.8007 -0.101 0.5905 -0.0016 -0.0015 0.0032 -0.855 -0.826 1.681 -0.305 -0.295 0.6 -0.285 -0.276 0.561 5 H 1 -0.2566 0.9525 0.1639 -0.2693 -0.2333 0.9344 0.9282 0.1957 0.3164 -0.0025 -0.0016 0.0041 -1.323 -0.856 2.179 -0.472 -0.305 0.777 -0.441 -0.286 0.727 6 H 1 0.4323 0.8952 -0.1081 -0.2168 0.2195 0.9512 0.8753 -0.3878 0.2889 -0.0025 -0.0016 0.0041 -1.319 -0.843 2.162 -0.471 -0.301 0.771 -0.44 -0.281 0.721 7 H 1 0.9992 -0.0112 -0.038 0.0373 -0.0561 0.9977 0.0133 0.9984 0.0556 -0.4578 -0.4354 0.8931 -61.427 -58.424 119.852 -21.919 -20.847 42.766 -20.49 -19.488 39.978 8 C 13 0.9743 -0.0076 0.2249 -0.2228 -0.1739 0.9592 -0.0318 0.9847 0.1711 -0.0264 0.0061 0.0202 -3.537 0.824 2.713 -1.262 0.294 0.968 -1.18 0.275 0.905 9 C 13 0.8186 0.1381 0.5576 0.0752 0.9366 -0.3422 -0.5695 0.3221 0.7563 -0.0167 -0.0029 0.0196 -8.892 -1.544 10.436 -3.173 -0.551 3.724 -2.966 -0.515 3.481 10 H 1 0.0557 -0.0483 0.9973 0.9952 -0.0779 -0.0593 0.0806 0.9958 0.0437 -0.0133 -0.0022 0.0154 -1.78 -0.29 2.071 -0.635 -0.104 0.739 -0.594 -0.097 0.691 11 C 13 -0.683 0.7264 0.0763 0.0589 -0.0494 0.997 0.7281 0.6855 -0.0091 -0.0141 -0.0019 0.016 -7.519 -1.016 8.535 -2.683 -0.363 3.046 -2.508 -0.339 2.847 12 H 1 0.9403 0.0204 -0.3396 0.3372 0.0775 0.9383 -0.0455 0.9968 -0.066 -0.0253 0.0057 0.0195 -3.39 0.769 2.622 -1.21 0.274 0.935 -1.131 0.256 0.874 13 C 13 0.7458 0.2122 -0.6315 0.1175 0.8912 0.4382 0.6558 -0.401 0.6397 -0.0164 -0.003 0.0194 -8.771 -1.581 10.352 -3.13 -0.564 3.694 -2.926 -0.527 3.453 14 H 1 0.844 -0.4311 -0.319 0.306 0.8757 -0.3736 0.4404 0.2177 0.871 -0.0094 -0.0052 0.0146 -5.0 -2.8 7.799 -1.784 -0.999 2.783 -1.668 -0.934 2.602 15 H 1 0.9056 -0.3812 0.1859 0.2838 0.8704 0.4022 -0.3152 -0.3115 0.8965 -0.0097 -0.0051 0.0148 -5.178 -2.745 7.922 -1.847 -0.979 2.827 -1.727 -0.915 2.643 16 H 1 0.4808 0.8768 0.0045 0.0313 -0.0223 0.9993 0.8763 -0.4803 -0.0381 -0.019 -0.0028 0.0219 -2.555 -0.378 2.933 -0.912 -0.135 1.046 -0.852 -0.126 0.978 17 C 13 0.821 -0.5656 -0.0782 0.2976 0.3069 0.904 0.4873 0.7654 -0.4203 -0.0284 0.0134 0.015 -3.808 1.797 2.011 -1.359 0.641 0.717 -1.27 0.599 0.671 18 C 13 0.9757 0.215 -0.0425 -0.2115 0.9745 0.0742 0.0574 -0.0634 0.9963 -0.0521 -0.0339 0.086 -2.009 -1.307 3.316 -0.717 -0.466 1.183 -0.67 -0.436 1.106 19 N 14 0.0519 -0.0492 0.9974 0.8228 0.5681 -0.0148 -0.5659 0.8215 0.07 -0.7819 0.3837 0.3982 56.581 -27.764 -28.817 20.189 -9.907 -10.283 18.873 -9.261 -9.612 20 O 17 0.057 -0.0447 0.9974 0.9213 -0.3825 -0.0697 0.3846 0.9229 0.0194 -0.5949 0.2921 0.3028 43.047 -21.137 -21.91 15.36 -7.542 -7.818 14.359 -7.051 -7.308 21 O 17 0.0561 -0.047 0.9973 0.9806 -0.1855 -0.0639 0.188 0.9815 0.0357 -0.9823 0.4824 0.4999 -37.884 18.603 19.28 -13.518 6.638 6.88 -12.637 6.205 6.431 22 N 14 0.0583 -0.0486 0.9971 0.8639 -0.4981 -0.0748 0.5003 0.8658 0.013 -0.711 0.3527 0.3583 -27.42 13.602 13.818 -9.784 4.854 4.931 -9.146 4.537 4.609 23 N 14 0.1132 0.7301 0.6738 0.9212 0.1771 -0.3466 -0.3724 0.66 -0.6525 -0.0027 4.0E-4 0.0023 -0.361 0.049 0.312 -0.129 0.017 0.111 -0.12 0.016 0.104 24 C 13 0.9434 0.3141 0.1062 0.1337 -0.6535 0.745 -0.3034 0.6887 0.6586 -0.0047 -2.0E-4 0.0049 -0.629 -0.028 0.656 -0.224 -0.01 0.234 -0.21 -0.009 0.219 25 C 13 0.9593 0.1528 -0.2374 0.2777 -0.6621 0.696 0.0508 0.7336 0.6776 -0.004 -5.0E-4 0.0045 -0.54 -0.067 0.606 -0.193 -0.024 0.216 -0.18 -0.022 0.202 26 C 13 0.5051 0.5758 0.6429 0.8627 -0.3148 -0.3958 -0.0255 0.7546 -0.6557 -0.001 -3.0E-4 0.0012 -0.129 -0.035 0.165 -0.046 -0.013 0.059 -0.043 -0.012 0.055 27 C 13 0.8847 0.1949 0.4235 -0.3479 0.8807 0.3215 -0.3102 -0.4318 0.8469 -0.0046 0.0017 0.0029 -2.458 0.928 1.53 -0.877 0.331 0.546 -0.82 0.31 0.51 28 H 1 -0.2075 0.5929 0.7781 0.8682 0.4781 -0.1328 -0.4507 0.648 -0.6139 -8.0E-4 -4.0E-4 0.0012 -0.108 -0.05 0.158 -0.039 -0.018 0.057 -0.036 -0.017 0.053 29 C 13 0.8296 0.2561 -0.4961 -0.076 0.9321 0.3542 0.5532 -0.2561 0.7927 -0.0034 0.001 0.0024 -1.818 0.524 1.294 -0.649 0.187 0.462 -0.606 0.175 0.432 30 H 1 0.9603 0.265 -0.0871 -0.2717 0.8179 -0.5072 -0.0632 0.5107 0.8574 -0.0025 -0.0014 0.0039 -0.337 -0.186 0.523 -0.12 -0.066 0.187 -0.112 -0.062 0.174 31 C 13 0.969 0.0405 0.2436 -0.1151 0.9467 0.3008 -0.2184 -0.3195 0.9221 -9.0E-4 4.0E-4 5.0E-4 -0.486 0.202 0.284 -0.174 0.072 0.101 -0.162 0.067 0.095 32 H 1 0.8248 0.4721 -0.311 -0.3013 0.8326 0.4647 0.4784 -0.2896 0.829 -8.0E-4 3.0E-4 5.0E-4 -0.426 0.167 0.259 -0.152 0.059 0.092 -0.142 0.056 0.086 33 H 1 -1.43886823e+00 1.27037587e+00 -6.34747249e-01 3.29433872e+02 -1.11611193e+01 2.05258010e+02 -2.21113892e+00 -2.55271249e+01 1.56981931e+02 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 6 8 8 6 1 1 1 6 6 1 6 1 6 1 1 1 6 6 7 8 8 7 7 6 6 6 6 1 6 1 6 1 1 1 -0.000007637 0.000007024 0.000017089 0.000007302 0.000012674 -0.000009484 0.000001305 -0.000000063 -0.000013469 0.000009926 -0.000000761 0.000000977 -0.000001393 0.000001545 -0.000000015 -0.000005338 0.000007818 0.000000870 0.000001815 0.000002168 -0.000007204 -0.000089922 -0.000050779 0.000033173 0.000045528 -0.000032096 -0.000033192 -0.000004873 0.000020489 -0.000019240 0.064996348 -0.025850024 -0.005233369 -0.000002185 0.000045644 -0.000001613 0.000052185 0.000015904 -0.000000547 0.000002935 0.000005858 0.000002615 -0.000007935 -0.000000304 0.000004775 -0.000006924 0.000022819 0.000006643 0.000042241 0.000009246 -0.000027701 0.000100242 -0.000105720 0.000021369 0.000067205 -0.000003917 -0.000015382 -0.000033688 0.000051296 -0.000009597 0.000004124 0.000016682 0.000012320 -0.000014016 0.000050557 -0.000013992 -0.065137661 0.025797076 0.005275315 -0.000035029 -0.000009057 0.000002353 0.000006293 0.000003162 -0.000001276 0.000022239 0.000003578 -0.000001984 0.000000361 -0.000005845 0.000003667 -0.000002923 -0.000002107 0.000001305 -0.000007622 0.000002743 -0.000002715 -0.000005551 -0.000005368 0.000001778 -0.000002655 -0.000004799 0.000002628 0.000000817 -0.000001390 -0.000000770 0.000003407 -0.000002008 0.000002475 0.000001081 -0.000002046 0.000002201 0.065137661 0.009830142 (Enter /home/kwy/g16/l716.exe) 1.0213 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1.0211 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1.0208 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1.0208 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1.0210 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1.0173 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.9761 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5261 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.6001 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.6287 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5674 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4836 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3961 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3444 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.2712 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.2023 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0524 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0435 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0000 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 10371 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203478060. 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= 64620 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 6.08D+02 1.40D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 6.82D+01 1.03D+00. 102 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 1.81D+00 1.04D-01. 102 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 2.72D-02 1.22D-02. 102 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 2.08D-04 1.06D-03. 102 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 1.02D-06 7.12D-05. 77 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 3.71D-09 3.67D-06. 18 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 1.16D-11 2.28D-07. 4 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 4.94D-14 3.61D-08. 3 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 1.27D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 714 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1005.21733578109 -1005.21738965584 -0.000053874751 -1005.21739228062 -0.000002624782 -1005.21739257285 -0.000000292230 -1005.21739267868 -0.000000105830 -1005.21739268496 -0.000000006279 -1005.21739268624 -0.000000001279 -1005.21739268650 -0.000000000266 -1005.21739268657 -0.000000000069 -1005.21739268658 -0.000000000005 -1005.21739269 10 0.0000 9.960684898698e+02 -5.595573597047e+03 1.966892350296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 330.386 -27.674 228.532 -21.986 -1.711 225.441 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00007 -0.00002 0.00006 0.00028 -0.00000 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00004 0.00000 0.00003 0.00001 -0.00002 0.00006 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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file. (old form). 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 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "TS1.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 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2028 1.325 1.4906 1.4275 1.094 1.098 1.0981 1.4661 1.4393 1.1031 1.5134 1.0914 1.0901 1.5544 1.7971 1.1088 1.093 1.3688 1.1971 1.4688 1.4239 1.2 1.3969 1.4191 1.2995 1.3979 1.3977 1.3931 1.0892 1.3935 1.0895 1.3951 1.0912 1.3948 1.0912 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 125.0954 123.2471 111.6552 116.0361 106.2221 110.2634 110.3156 110.3832 110.367 109.2604 126.3766 122.3361 102.0732 115.9943 68.8179 118.2674 109.1283 116.0022 120.046 121.8206 94.8401 108.8539 120.7608 104.7698 104.4068 68.3448 116.4219 118.4909 106.8725 121.1064 116.4357 130.3825 105.0638 124.5473 125.1976 107.2689 127.3912 108.3529 125.9489 125.6872 109.2941 101.7598 113.1185 110.0063 119.6263 119.7978 120.5757 119.3892 119.961 120.6479 119.3955 120.0001 120.6035 120.466 119.3516 120.1812 120.4535 119.3559 120.1892 119.7145 120.1372 120.1484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 0.3821 179.8543 -158.9273 -18.2318 21.5891 162.2846 -179.5682 -59.9589 60.8135 -151.4752 106.8694 -6.7907 61.7079 -39.9475 -153.6076 -109.7194 151.571 4.9236 38.8449 -59.8647 153.4878 -95.3476 35.6951 142.7188 153.3615 -75.5959 31.4279 15.9125 146.9551 -106.0211 -36.6031 75.7233 -147.695 95.17 -152.5036 -15.9219 -147.4942 -35.1679 101.4139 -164.6989 -46.7394 63.5248 -178.5157 -64.3424 53.6171 -178.5959 0.2532 0.502 179.351 119.0809 -1.0915 -61.7534 178.0741 176.1099 -2.7429 0.1844 -178.6685 -0.8974 -176.7066 141.5767 -38.2628 -39.7683 140.3922 -111.8049 1.229 179.8056 0.2969 -0.3561 -179.8648 179.4952 -0.1581 -0.3428 -179.9961 0.7076 -179.6937 -179.7872 -0.1885 0.6993 -179.7165 -179.6496 -0.0653 -0.3572 179.6486 -179.9526 0.0532 -0.3538 179.6404 -179.9346 0.0596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. -0.05593 0.00263 0.00393 0.00622 0.00670 0.00768 0.01061 0.01274 0.01455 0.01787 0.01818 0.01945 0.02038 0.02132 0.02303 0.02425 0.02494 0.02611 0.02819 0.02826 0.03014 0.03037 0.03059 0.03581 0.03669 0.03784 0.04179 0.04535 0.04833 0.05114 0.05908 0.06384 0.06579 0.06950 0.08054 0.08248 0.08716 0.10046 0.10480 0.11024 0.11270 0.11963 0.12255 0.12632 0.13308 0.15559 0.15659 0.17283 0.17702 0.18621 0.18828 0.18958 0.19080 0.19195 0.19726 0.20935 0.22016 0.22315 0.24535 0.25185 0.25606 0.25959 0.26497 0.28748 0.29892 0.31839 0.32439 0.33702 0.34664 0.35040 0.35121 0.35422 0.36130 0.36211 0.36554 0.36628 0.36651 0.36794 0.36832 0.37213 0.37305 0.37389 0.38508 0.39547 0.39897 0.42554 0.44153 0.47361 0.49661 0.49854 0.52547 0.52907 0.53812 0.93549 0.94612 0.95335 R15 R25 D64 R23 R14 1 -0.81197 0.17096 -0.16411 -0.13801 0.13393 D32 A29 D26 A42 D23 Angle between quadratic step and forces= 67.20 degrees. 1 2 0.00080351 0.00000054 0.00000027 0.00000002 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 R29 R30 R31 R32 R33 R34 R35 R36 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.27298 2.50389 2.81685 2.69758 2.06729 2.07483 2.07512 2.77047 2.71981 2.08465 2.86000 2.06249 2.05996 2.93731 3.39599 2.09541 2.06552 2.58668 2.26214 2.77566 2.69070 2.26766 2.63984 2.68167 2.45565 2.64169 2.64130 2.63255 2.05828 2.63325 2.05886 2.63629 2.06203 2.63576 2.06204 2.06176 2.18333 2.15107 1.94875 2.02521 1.85393 1.92446 1.92537 1.92655 1.92627 1.90695 2.20569 2.13517 1.78151 2.02448 1.20110 2.06416 1.90465 2.02462 2.09520 2.12617 1.65527 1.89986 2.10767 1.82858 1.82224 1.19284 2.03194 2.06806 1.86528 2.11371 2.03219 2.27560 1.83371 2.17376 2.18511 1.87220 2.22340 1.89112 2.19822 2.19366 1.90754 1.77604 1.97429 1.91997 2.08787 2.09087 2.10444 2.08374 2.09371 2.10570 2.08384 2.09440 2.10493 2.10253 2.08308 2.09756 2.10231 2.08315 2.09770 2.08941 2.09679 2.09698 0.00667 3.13905 -2.77381 -0.31820 0.37680 2.83240 -3.13406 -1.04648 1.06140 -2.64374 1.86522 -0.11852 1.07701 -0.69722 -2.68096 -1.91496 2.64541 0.08593 0.67797 -1.04484 2.67887 -1.66413 0.62300 2.49091 2.67666 -1.31940 0.54852 0.27773 2.56485 -1.85042 -0.63884 1.32162 -2.57776 1.66103 -2.66169 -0.27789 -2.57426 -0.61380 1.77001 -2.87454 -0.81576 1.10872 -3.11569 -1.12299 0.93580 -3.11709 0.00442 0.00876 3.13027 2.07835 -0.01905 -1.07780 3.10798 3.07370 -0.04787 0.00322 -3.11835 -0.01566 -3.08411 2.47098 -0.66781 -0.69409 2.45031 -1.95136 0.02145 3.13820 0.00518 -0.00622 -3.13923 3.13278 -0.00276 -0.00598 -3.14152 0.01235 -3.13625 -3.13788 -0.00329 0.01220 -3.13664 -3.13548 -0.00114 -0.00623 3.13546 -3.14076 0.00093 -0.00618 3.13532 -3.14045 0.00104 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 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 -0.00001 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 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00000 0.00002 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -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 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0.00013 0.00024 0.00026 -0.00003 0.00008 0.00011 -0.00012 -0.00005 -0.00012 -0.00005 0.00002 -0.00005 -0.00022 -0.00014 -0.00022 -0.00000 -0.00025 0.00005 -0.00020 0.00006 -0.00018 -0.00006 -0.00087 -0.00014 -0.00095 -0.00003 0.00021 -0.00010 0.00014 -0.00000 0.00081 0.00003 0.00084 0.00011 0.00013 0.00025 0.00009 -0.00069 -0.00086 0.00024 -0.00019 -0.00017 -0.00018 -0.00000 -0.00002 0.00018 0.00015 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00003 0.00003 -0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 2.27299 2.50392 2.81680 2.69756 2.06729 2.07484 2.07513 2.77058 2.71984 2.08462 2.85991 2.06248 2.05995 2.93718 3.39605 2.09543 2.06552 2.58668 2.26213 2.77570 2.69061 2.26764 2.63995 2.68168 2.45556 2.64167 2.64130 2.63255 2.05829 2.63324 2.05887 2.63629 2.06203 2.63576 2.06204 2.06176 2.18329 2.15109 1.94877 2.02520 1.85393 1.92447 1.92538 1.92654 1.92627 1.90694 2.20569 2.13518 1.78141 2.02442 1.20105 2.06414 1.90485 2.02463 2.09511 2.12617 1.65531 1.89994 2.10773 1.82843 1.82224 1.19283 2.03199 2.06806 1.86521 2.11371 2.03219 2.27559 1.83374 2.17375 2.18515 1.87219 2.22336 1.89111 2.19825 2.19363 1.90756 1.77573 1.97425 1.91994 2.08790 2.09083 2.10445 2.08372 2.09371 2.10572 2.08385 2.09440 2.10492 2.10253 2.08308 2.09755 2.10230 2.08316 2.09770 2.08942 2.09679 2.09698 0.00678 3.13929 -2.77446 -0.31907 0.37602 2.83140 -3.13433 -1.04676 1.06111 -2.64372 1.86502 -0.11860 1.07718 -0.69727 -2.68089 -1.91476 2.64571 0.08613 0.67802 -1.04469 2.67891 -1.66414 0.62310 2.49104 2.67679 -1.31916 0.54878 0.27770 2.56493 -1.85031 -0.63896 1.32158 -2.57788 1.66098 -2.66167 -0.27794 -2.57448 -0.61394 1.76979 -2.87454 -0.81601 1.10877 -3.11588 -1.12292 0.93561 -3.11715 0.00355 0.00862 3.12932 2.07833 -0.01884 -1.07790 3.10812 3.07370 -0.04707 0.00325 -3.11752 -0.01556 -3.08398 2.47123 -0.66772 -0.69478 2.44945 -1.95113 0.02126 3.13803 0.00500 -0.00622 -3.13925 3.13296 -0.00261 -0.00597 -3.14154 0.01234 -3.13625 -3.13787 -0.00327 0.01220 -3.13668 -3.13545 -0.00114 -0.00621 3.13549 -3.14076 0.00094 -0.00619 3.13530 -3.14043 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.003776 0.000803 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.430618e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.202810 0.000000 1.325001 2.243874 0.000000 2.335340 2.659938 1.427496 0.000000 3.221738 3.722740 2.026577 1.093963 0.000000 2.638086 2.653552 2.080598 1.097954 1.799709 0.000000 2.644968 2.669905 2.081360 1.098109 1.799658 1.790742 0.000000 1.490613 2.373737 2.331359 3.657412 4.355643 4.015447 4.021527 0.000000 2.638846 3.706609 2.885102 4.301616 4.705890 4.879959 4.721097 1.466072 0.000000 3.541763 4.552596 3.838415 5.264140 5.627582 5.747009 5.766679 2.187227 1.103148 0.000000 2.768862 3.491377 3.438111 4.719053 5.324719 5.318035 4.815189 1.684167 1.513447 2.145142 0.000000 2.876365 3.457701 3.432510 4.513964 5.115971 5.234932 4.379362 2.321960 2.284411 3.109819 1.090082 0.000000 2.566802 2.948350 3.661656 4.878079 5.676464 5.169430 5.047815 1.439263 2.259100 2.589661 1.554359 2.310305 0.000000 3.496397 3.930479 4.501132 5.789446 6.526308 6.029487 6.065503 2.172858 2.574202 2.409677 2.155473 3.112840 1.108845 0.000000 2.775712 2.690386 4.037601 5.038524 5.964494 5.229454 5.036416 2.183355 3.253255 3.680133 2.316507 2.689113 1.093028 1.871735 0.000000 2.879769 4.047900 2.617063 3.937946 4.110958 4.670617 4.398532 2.203666 1.091420 1.861131 2.266235 2.647435 3.247353 3.662709 4.148388 0.000000 5.049143 5.396435 5.906965 7.085143 7.760395 7.642475 6.978585 3.990860 3.844101 3.922112 2.542215 2.732194 2.936949 2.931942 3.148841 4.613835 0.000000 5.829584 6.308403 6.690250 8.032992 8.665671 8.438807 8.205844 4.440418 4.134027 3.604191 3.489017 4.250863 3.368349 2.580324 3.888038 5.075452 2.264591 0.000000 5.795174 6.077012 6.764408 7.994243 8.715323 8.427147 7.978316 4.605040 4.542076 4.338922 3.450033 3.907707 3.345085 2.919606 3.514087 5.457108 1.368813 1.423857 0.000000 6.710208 7.166610 7.584895 8.943419 9.574614 9.266496 9.192003 5.293471 5.013832 4.310862 4.565488 5.399502 4.238858 3.275351 4.730516 5.971288 3.417068 1.199994 2.331746 0.000000 5.185377 5.383560 6.022453 7.038771 7.737175 7.646200 6.748503 4.418318 4.416293 4.740775 2.957254 2.686515 3.468247 3.776139 3.409236 5.041803 1.197071 3.441490 2.330202 4.560953 0.000000 5.093287 5.790813 5.746856 7.131531 7.645283 7.643642 7.364075 3.662619 2.992196 2.437734 2.598448 3.426548 2.969521 2.369937 3.781463 3.824092 2.269816 1.396945 2.271508 2.329667 3.404313 0.000000 4.547762 5.201416 5.185185 6.488297 7.021963 7.107732 6.560653 3.302738 2.697749 2.642704 1.797080 2.327359 2.652453 2.556112 3.336969 3.412438 1.468816 2.199931 2.253026 3.358001 2.363174 1.299473 0.000000 6.783018 6.858848 7.863293 9.009565 9.811818 9.365569 8.911285 5.718134 5.858196 5.684278 4.687028 5.027691 4.341921 3.943521 4.206917 6.797865 2.483570 2.529542 1.419078 2.948824 2.986886 3.645790 3.642145 0.000000 7.232369 7.208312 8.399382 9.534077 10.390878 9.744412 9.511013 6.174951 6.486104 6.209310 5.465816 5.950860 4.755097 4.192593 4.537963 7.511862 3.647478 3.049872 2.435009 3.002163 4.229338 4.347255 4.617915 1.397920 0.000000 7.594969 7.605019 8.639907 9.702292 10.499603 10.129208 9.464702 6.658270 6.766938 6.715344 5.454401 5.547564 5.331795 5.122738 5.086690 7.609002 3.016412 3.693070 2.436951 4.175688 3.039345 4.636843 4.367520 1.397716 2.428084 0.000000 8.389408 8.232497 9.602346 10.664497 11.566992 10.827967 10.573885 7.434888 7.833193 7.592387 6.752843 7.146716 5.999641 5.507996 5.631306 8.854739 4.831607 4.407479 3.706083 4.248324 5.209119 5.719498 5.932161 2.409610 1.393085 2.792576 0.000000 6.882519 6.908718 8.043198 9.215427 10.059143 9.353954 9.309346 5.764047 6.104397 5.721138 5.287979 5.939074 4.397086 3.665980 4.292498 7.171622 3.898450 2.801943 2.659242 2.531231 4.670838 4.082080 4.577182 2.159015 1.089197 3.412821 2.161943 0.000000 8.694849 8.571034 9.805558 10.806417 11.657010 11.165027 10.523878 7.833212 8.062873 8.007708 6.739688 6.811565 6.458185 6.237523 6.072053 8.933837 4.375928 4.874444 3.707700 5.144417 4.301381 5.942726 5.740097 2.409832 2.792791 1.393456 2.412598 3.881968 0.000000 7.543154 7.625167 8.482670 9.521047 10.256814 10.052294 9.224175 6.650319 6.623439 6.659100 5.266911 5.199928 5.445512 5.368049 5.271597 7.351202 2.781597 3.944196 2.663279 4.622536 2.542701 4.614086 4.118652 2.159503 3.413408 1.089504 3.882062 4.309024 2.162065 0.000000 9.058689 8.862433 10.249224 11.256464 12.157294 11.494370 11.044852 8.181081 8.537301 8.395632 7.309311 7.524735 6.750993 6.405825 6.314319 9.495535 5.130079 5.167533 4.205593 5.178675 5.243341 6.401632 6.408082 2.786519 2.420257 2.420188 1.395064 3.410268 1.394786 3.410177 0.000000 8.918590 8.710013 10.161389 11.206272 12.131866 11.276452 11.166642 7.984183 8.463204 8.168565 7.482887 7.950721 6.569257 6.011317 6.181042 9.518371 5.755484 5.087947 4.582117 4.741670 6.192957 6.425389 6.759248 3.396739 2.149784 3.883747 1.091180 2.483217 3.403781 4.973223 2.160434 0.000000 9.427296 9.275814 10.502888 11.447296 12.285488 11.849805 11.082851 8.638093 8.840231 8.848538 7.461984 7.407141 7.305070 7.172352 6.886756 9.649658 5.062915 5.798593 4.584308 6.124406 4.789371 6.777236 6.456203 3.396923 3.883965 2.150167 3.403882 4.973133 1.091183 2.483086 2.160272 4.308795 0.000000 10.020288 9.752285 11.233804 12.197075 13.122758 12.399150 11.953731 9.195892 9.602956 9.469118 8.365049 8.551349 7.763371 7.432532 7.265183 10.564372 6.199852 6.235675 5.296631 6.176100 6.244641 7.486828 7.495233 3.877557 3.408242 3.408343 2.159848 4.311398 2.159717 4.311395 1.091038 2.491420 2.491460 0.000000 0.6951795 0.1514089 0.1421950 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1005.21739268659 -1005.21739269 1 0.0000 9.960684924644e+02 -5.595573600715e+03 1.966892351370e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 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. 0.0000 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 10364 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203478053. 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= 64620 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 5.55D+02 1.30D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 5.95D+01 9.06D-01. 102 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 1.55D+00 9.85D-02. 102 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 2.21D-02 1.02D-02. 102 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 1.62D-04 9.72D-04. 102 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 7.84D-07 6.32D-05. 83 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 2.89D-09 2.71D-06. 14 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 8.79D-12 1.85D-07. 3 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 2.73D-14 1.34D-08. 3 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 4.57D-16 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 715 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.74 Bohr**3. 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