Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 11-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 104 105 457 (5D, 7F) def2SVP 117 117 C1[X(C14H13BF6N3O4)] C1[X(C14H13BF6N3O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 398.96891919999985 0 2 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,18,21,20,25,24,23,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3B4NN2N2HC3HC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s13;;s18;s18;s18;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:-3.4033,.0288,-.5485;-4.7311,.3695,-.7387;-5.0997,1.7139,-.6847;-4.1242,2.6776,-.4385;-2.8096,2.2742,-.2624;-3.033,-.9987,-.547;-5.4656,-.4151,-.9204;-6.1413,2.0069,-.8298;-4.3714,3.7379,-.3858;-1.9832,2.96,-.0658;.7531,-.1305,-1.2033;1.0458,1.1395,-.4459;-1.0041,.5254,-.1098;-2.4736,.9751,-.323;-.4745,-.464,-1.1049;.0024,1.6016,.1278;-.9964,-.1894,1.0044;-.5584,-1.334,2.0531;-1.4446,-1.245,2.6843;.664,-.6386,2.4881;-.4918,-2.4762,1.121;.4155,.1302,3.5587;-1.7178,-2.7501,.6219;1.7259,-.6555,1.9168;.4934,-3.0848,.8032;-1.732,-3.7007,-.433;-1.2969,-4.6569,-.1107;-2.7846,-3.8408,-.7078;-1.1583,-3.3137,-1.2883;1.4639,1.0094,3.9357;1.0928,1.5769,4.7965;2.3678,.448,4.2123;1.7111,1.6877,3.1067;1.7537,-.9533,-1.9922;2.3746,1.8691,-.3918;2.4252,-.1607,-2.8423;1.143,-1.8894,-2.7119;2.6375,-1.5464,-1.2032;2.5268,2.6226,-1.489;3.4027,1.0296,-.3326;2.4401,2.6794,.6617; /usr/local/CompChem/Gaussian/g16/g16 Output=11_TS_2COOMe.log chk=11_TS_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /usr/local/CompChem/Gaussian/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 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 34 34 34 35 35 35 2 6 14 3 7 4 8 5 9 10 14 12 15 34 16 35 14 15 16 17 18 19 20 21 22 24 23 25 30 26 27 28 29 31 32 33 36 37 38 39 40 41 1.3839 1.0922 1.3456 1.395 1.09 1.3931 1.0917 1.3863 1.0901 1.0917 1.3432 1.5075 1.2759 1.5168 1.2772 1.5168 1.5515 1.4999 1.4926 1.3238 1.613 1.0917 1.4721 1.4757 1.3413 1.2059 1.3517 1.2008 1.4192 1.4201 1.099 1.0968 1.1001 1.0958 1.0994 1.0994 1.3423 1.3294 1.3249 1.3396 1.3287 1.3307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 13 17 17 17 19 19 20 18 18 22 18 18 23 20 21 23 23 23 27 27 28 22 22 22 31 31 32 11 11 11 36 36 37 12 12 12 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 17 18 18 18 18 18 18 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 35 35 35 35 35 35 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 34 34 16 35 35 15 16 17 16 17 17 5 13 13 13 13 18 19 20 21 20 21 21 22 24 24 23 25 25 30 26 27 28 29 28 29 29 31 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 123.8544 120.8501 115.2835 119.037 119.4833 121.4786 119.2428 120.3668 120.3899 119.0217 121.5128 119.465 123.9118 120.854 115.234 111.6106 126.1768 122.2116 111.8298 126.3875 121.71 115.7515 116.8472 106.121 110.0668 101.548 104.5628 120.9906 118.2676 120.7334 102.6209 102.6242 158.7395 95.5989 94.7256 98.6763 117.6858 117.7101 120.9871 110.6587 125.7709 123.3227 110.4339 126.6157 122.9341 115.4797 114.7721 111.1385 106.332 109.6812 110.017 109.1232 110.5282 106.2191 110.9685 110.3677 110.2024 110.4236 108.6553 109.8203 111.1336 111.9134 107.6218 107.9217 108.2787 109.9306 112.0571 111.3603 107.6977 107.4752 108.1404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 34 34 12 34 12 12 12 15 15 15 11 35 11 11 11 16 16 16 15 15 16 16 17 17 14 16 17 14 15 17 14 15 16 13 13 13 17 17 19 19 21 21 17 17 19 19 20 20 18 24 18 25 20 20 20 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 22 22 22 23 23 23 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 34 34 34 34 34 34 16 16 35 35 35 35 35 35 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 23 23 30 30 30 26 26 26 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 35 16 35 13 13 36 37 38 36 37 38 13 13 39 40 41 39 40 41 1 5 1 5 1 5 11 11 11 12 12 12 18 18 18 19 20 21 22 24 22 24 22 24 23 25 23 25 23 25 30 30 26 26 31 32 33 27 28 29 178.2554 -1.3612 -0.4275 179.9559 0.6958 179.6511 -178.0945 0.8608 -0.1336 -179.8842 179.475 -0.2756 0.428 -179.8225 -179.8215 -0.072 179.9963 -0.1778 0.2416 -179.9325 -0.3876 -179.3172 179.4526 0.5231 0.0383 -176.8841 -179.6015 3.4761 -6.7106 172.9458 -51.1298 -170.0976 68.7085 129.266 10.2982 -110.8957 6.6899 -176.2222 81.0433 -38.6804 -159.9575 -95.5981 144.6782 23.401 47.4071 -133.6348 179.5616 -1.4802 -64.3568 114.6014 146.1573 10.9207 -99.4358 -145.5782 -10.8837 97.483 147.4084 26.0323 -88.4813 -164.0585 77.4814 -44.8758 92.018 -82.394 -6.8367 178.7514 -164.9079 20.6801 -64.7417 113.8173 36.3062 -145.1349 -165.6277 12.9312 -170.3644 4.2101 171.0706 -7.5513 178.4093 -61.813 58.6965 58.5212 178.2384 -62.2306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 485 A 457 A 791 485 2983.4208299323 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 8 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03539 0.00034 0.00135 0.00242 0.00314 0.00378 0.00379 0.00459 0.00677 0.01288 0.01328 0.01718 0.01769 0.01789 0.02053 0.02088 0.02193 0.02232 0.02428 0.02509 0.02611 0.02750 0.02986 0.03108 0.03171 0.03481 0.04266 0.04551 0.04920 0.05099 0.05786 0.06249 0.08258 0.08267 0.08364 0.08437 0.09014 0.10492 0.10881 0.11080 0.11432 0.12099 0.12378 0.12613 0.12704 0.13078 0.13135 0.13329 0.13465 0.14562 0.14941 0.15124 0.16808 0.17135 0.17909 0.18745 0.18920 0.19050 0.19213 0.19286 0.19471 0.19804 0.20227 0.21007 0.21180 0.22444 0.22930 0.23046 0.24227 0.24990 0.25232 0.26067 0.26265 0.26425 0.26827 0.27135 0.27824 0.28264 0.29084 0.29855 0.30079 0.30821 0.34548 0.34633 0.34786 0.34872 0.35254 0.35551 0.36733 0.36741 0.36772 0.36973 0.37135 0.37190 0.38384 0.38678 0.39083 0.39411 0.39863 0.40292 0.40810 0.41029 0.41385 0.41717 0.44790 0.45270 0.48743 0.50424 0.51156 0.52852 0.56450 0.56857 0.57067 0.64265 0.72146 0.91236 0.94079 3.366869283e-12 0.00000000e+00 Linear search 1 2 0.00032910 0.00000005 0.00000003 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 R37 R38 R39 R40 R41 R42 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.61535 2.06451 2.54265 2.63627 2.05973 2.63247 2.06303 2.62007 2.05990 2.06297 2.53775 2.84971 2.40991 2.86634 2.41247 2.86640 2.93481 2.83760 2.82345 2.48981 3.06501 2.06286 2.78112 2.78760 2.53459 2.27904 2.55501 2.26932 2.68200 2.68392 2.07666 2.07268 2.07894 2.07066 2.07759 2.07751 2.53671 2.51212 2.50372 2.53146 2.51090 2.51461 2.16136 2.10917 2.01243 2.07748 2.08548 2.12020 2.08130 2.10073 2.10115 2.07710 2.12087 2.08520 2.16231 2.10939 2.01148 1.94807 2.20164 2.13346 1.95214 2.20456 2.12524 2.01586 2.03619 1.85533 1.91867 1.77613 1.83068 2.11185 2.06309 2.10817 1.79184 1.79183 2.76306 1.66220 1.64831 1.72131 2.05522 2.05635 2.11296 1.93122 2.19517 2.15247 1.92797 2.20965 2.14531 2.01562 2.00295 1.93953 1.85579 1.91390 1.92029 1.90502 1.92912 1.85382 1.93683 1.92616 1.92343 1.92715 1.89656 1.91674 1.93970 1.95301 1.87829 1.88372 1.88995 1.91885 1.95489 1.94397 1.87987 1.87586 1.88749 3.10959 -0.02486 -0.00788 3.14086 0.01314 3.14127 -3.10629 0.02184 -0.00267 -3.13946 3.13163 -0.00516 0.00800 -3.13784 -3.13840 -0.00105 -3.14071 -0.00308 0.00503 -3.14052 -0.00756 -3.13534 3.13040 0.00262 0.00073 -3.08779 -3.13442 0.06025 -0.11845 3.01700 -0.88938 -2.96572 1.20220 2.25929 0.18295 -1.93231 0.11802 -3.07387 1.41491 -0.67447 -2.79091 -1.66874 2.52507 0.40863 0.86179 -2.29324 -3.12687 0.00128 -1.09326 2.03490 2.54120 0.19240 -1.74102 -2.53029 -0.19170 1.70572 2.57053 0.45395 -1.54555 -2.86457 1.35152 -0.78407 1.60166 -1.44233 -0.11397 3.12522 -2.88649 0.35270 -1.12911 1.98818 0.62717 -2.53872 -2.88373 0.23356 -2.97242 0.07441 2.98398 -0.13438 3.11433 -1.07830 1.02516 1.02149 3.11097 -1.08620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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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0.00006 0.00001 0.00006 -0.00000 0.00003 0.00001 0.00004 0.00001 0.00000 0.00012 0.00011 0.00013 0.00013 0.00012 0.00013 -0.00001 -0.00004 -0.00032 -0.00033 -0.00034 -0.00029 -0.00030 -0.00030 -0.00024 -0.00028 -0.00023 -0.00027 -0.00023 -0.00027 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00035 0.00036 0.00035 -0.00033 -0.00031 -0.00034 -0.00025 -0.00024 -0.00019 -0.00018 -0.00025 -0.00024 0.00002 0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00005 0.00004 0.00008 0.00009 0.00011 0.00011 0.00012 -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 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00003 -0.00008 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00006 0.00001 0.00006 -0.00000 0.00003 0.00001 0.00004 0.00001 0.00000 0.00012 0.00011 0.00013 0.00013 0.00012 0.00013 -0.00001 -0.00004 -0.00032 -0.00033 -0.00034 -0.00029 -0.00030 -0.00030 -0.00024 -0.00028 -0.00023 -0.00027 -0.00023 -0.00027 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00035 0.00036 0.00035 -0.00033 -0.00031 -0.00034 -0.00025 -0.00024 -0.00019 -0.00018 -0.00025 -0.00024 0.00002 0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00005 0.00004 0.00008 0.00009 0.00011 0.00011 0.00012 -0.00001 -0.00001 -0.00000 2.61535 2.06450 2.54265 2.63627 2.05973 2.63247 2.06303 2.62007 2.05990 2.06297 2.53775 2.84972 2.40991 2.86634 2.41247 2.86641 2.93481 2.83760 2.82345 2.48978 3.06502 2.06286 2.78111 2.78760 2.53459 2.27904 2.55501 2.26932 2.68200 2.68391 2.07666 2.07268 2.07894 2.07066 2.07759 2.07751 2.53671 2.51212 2.50372 2.53146 2.51090 2.51462 2.16136 2.10917 2.01242 2.07748 2.08548 2.12020 2.08130 2.10073 2.10115 2.07711 2.12087 2.08520 2.16231 2.10939 2.01148 1.94807 2.20165 2.13344 1.95214 2.20457 2.12523 2.01585 2.03621 1.85531 1.91868 1.77613 1.83069 2.11185 2.06308 2.10818 1.79185 1.79183 2.76311 1.66216 1.64829 1.72131 2.05522 2.05635 2.11298 1.93120 2.19518 2.15247 1.92796 2.20965 2.14531 2.01562 2.00296 1.93953 1.85579 1.91392 1.92029 1.90500 1.92912 1.85382 1.93683 1.92616 1.92343 1.92715 1.89657 1.91674 1.93970 1.95300 1.87830 1.88372 1.88994 1.91884 1.95491 1.94397 1.87987 1.87586 1.88748 3.10962 -0.02483 -0.00788 3.14086 0.01313 3.14121 -3.10632 0.02176 -0.00266 -3.13946 3.13164 -0.00515 0.00799 -3.13785 -3.13840 -0.00105 -3.14072 -0.00308 0.00503 -3.14052 -0.00755 -3.13528 3.13042 0.00268 0.00073 -3.08776 -3.13441 0.06029 -0.11844 3.01700 -0.88926 -2.96561 1.20233 2.25942 0.18307 -1.93217 0.11801 -3.07391 1.41458 -0.67480 -2.79124 -1.66903 2.52477 0.40833 0.86155 -2.29352 -3.12710 0.00101 -1.09348 2.03463 2.54121 0.19239 -1.74104 -2.53029 -0.19169 1.70573 2.57088 0.45431 -1.54520 -2.86489 1.35120 -0.78441 1.60141 -1.44257 -0.11417 3.12504 -2.88675 0.35246 -1.12909 1.98820 0.62714 -2.53876 -2.88369 0.23359 -2.97237 0.07445 2.98406 -0.13429 3.11444 -1.07819 1.02528 1.02149 3.11096 -1.08620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001666 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.247297e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 34 34 34 35 35 35 2 6 14 3 7 4 8 5 9 10 14 12 15 34 16 35 14 15 16 17 18 19 20 21 22 24 23 25 30 26 27 28 29 31 32 33 36 37 38 39 40 41 1.384 1.0925 1.3455 1.3951 1.09 1.393 1.0917 1.3865 1.0901 1.0917 1.3429 1.508 1.2753 1.5168 1.2766 1.5168 1.553 1.5016 1.4941 1.3176 1.6219 1.0916 1.4717 1.4751 1.3412 1.206 1.3521 1.2009 1.4193 1.4203 1.0989 1.0968 1.1001 1.0957 1.0994 1.0994 1.3424 1.3294 1.3249 1.3396 1.3287 1.3307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 13 17 17 17 19 19 20 18 18 22 18 18 23 20 21 23 23 23 27 27 28 22 22 22 31 31 32 11 11 11 36 36 37 12 12 12 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 17 18 18 18 18 18 18 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 35 35 35 35 35 35 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 34 34 16 35 35 15 16 17 16 17 17 5 13 13 13 13 18 19 20 21 20 21 21 22 24 24 23 25 25 30 26 27 28 29 28 29 29 31 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 123.8367 120.8465 115.3036 119.031 119.4891 121.4786 119.2495 120.3629 120.3871 119.0093 121.5169 119.4733 123.891 120.8593 115.2493 111.6162 126.1444 122.2383 111.8497 126.3123 121.7671 115.5001 116.6653 106.3027 109.9319 101.7648 104.8902 120.9999 118.2064 120.7891 102.665 102.6641 158.3116 95.2373 94.4412 98.6238 117.7555 117.8201 121.0636 110.6506 125.7741 123.3272 110.4644 126.6034 122.917 115.4863 114.7606 111.1269 106.3291 109.6582 110.0246 109.1494 110.5306 106.2161 110.9721 110.361 110.2044 110.4176 108.6649 109.8209 111.1368 111.899 107.6181 107.9294 108.2859 109.9418 112.0071 111.3814 107.7085 107.479 108.1451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 34 34 12 34 12 12 12 15 15 15 11 35 11 11 11 16 16 16 15 15 16 16 17 17 14 16 17 14 15 17 14 15 16 13 13 13 17 17 19 19 21 21 17 17 19 19 20 20 18 24 18 25 20 20 20 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 22 22 22 23 23 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 34 34 34 34 34 34 16 16 35 35 35 35 35 35 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 23 23 30 30 30 26 26 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 35 16 35 13 13 36 37 38 36 37 38 13 13 39 40 41 39 40 41 1 5 1 5 1 5 11 11 11 12 12 12 18 18 18 19 20 21 22 24 22 24 22 24 23 25 23 25 23 25 30 30 26 26 31 32 33 27 28 178.1663 -1.4242 -0.4516 179.9579 0.7529 179.9813 -177.9773 1.2511 -0.1527 -179.8776 179.4293 -0.2956 0.4581 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0360669581 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 0 0 0 0 0 0 0 398.96891919999985 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AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,18,21,20,25,24,23,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3B4NN2N2HC3HC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s13;;s18;s18;s18;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:3.4097,-.0464,-.5016;4.7353,-.396,-.6907;5.0936,-1.7434,-.6426;4.1107,-2.701,-.4028;2.7987,-2.2884,-.2275;3.0474,.9842,-.4944;5.4761,.384,-.8667;6.1333,-2.0434,-.7869;4.3499,-3.7633,-.3542;1.9671,-2.969,-.0349;-.7479,.0974,-1.2026;-1.0447,-1.1517,-.4116;1.0037,-.5259,-.0783;2.4726,-.9869,-.2831;.4782,.4343,-1.1063;-.0052,-1.597,.181;.9973,.216,1.0104;.5514,1.4012,2.0239;1.4356,1.3265,2.6598;-.6727,.7161,2.469;.4928,2.5112,1.0541;-.4303,-.0237,3.5612;1.7223,2.7666,.553;-1.7309,.7165,1.8904;-.4894,3.111,.7108;1.7434,3.6797,-.5346;1.3073,4.6469,-.2483;2.7977,3.8094,-.8079;1.1744,3.263,-1.3789;-1.4795,-.895,3.9538;-1.1135,-1.4384,4.8321;-2.3867,-.3286,4.2087;-1.7189,-1.5959,3.1414;-1.7449,.8968,-2.0198;-2.3743,-1.8787,-.3459;-2.4136,.0794,-2.8485;-1.1308,1.8106,-2.7648;-2.6313,1.5135,-1.2522;-2.5203,-2.6623,-1.4225;-3.4014,-1.0363,-.3169;-2.4479,-2.6591,.7294; 0.2023803 0.1483661 0.1398303 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= 481 481 481 481 481 MxSgAt= 41 MxSgA2= 41. 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. One-electron integral symmetry used in STVInt 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= 481 481 481 481 481 MxSgAt= 41 MxSgA2= 41. 1 0.7641 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12415 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.37D-14 1.00D-09 XBig12= 2.87D-01 1.38D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.37D-14 1.00D-09 XBig12= 3.24D-02 3.42D-02. 120 vectors produced by pass 2 Test12= 7.37D-14 1.00D-09 XBig12= 1.19D-03 5.41D-03. 120 vectors produced by pass 3 Test12= 7.37D-14 1.00D-09 XBig12= 2.72D-05 7.75D-04. 120 vectors produced by pass 4 Test12= 7.37D-14 1.00D-09 XBig12= 4.42D-07 7.86D-05. 120 vectors produced by pass 5 Test12= 7.37D-14 1.00D-09 XBig12= 4.60D-09 5.57D-06. 120 vectors produced by pass 6 Test12= 7.37D-14 1.00D-09 XBig12= 4.18D-11 4.98D-07. 97 vectors produced by pass 7 Test12= 7.37D-14 1.00D-09 XBig12= 3.85D-13 4.49D-08. 28 vectors produced by pass 8 Test12= 7.37D-14 1.00D-09 XBig12= 3.88D-15 4.21D-09. 3 vectors produced by pass 9 Test12= 7.37D-14 1.00D-09 XBig12= 1.05D-15 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 968 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 251.792 -7.868 219.239 1.188 -3.246 177.053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H H H H H C C B N N N H C H C C O O O O C H H H C H H H C C F F F F F F 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 19 19 19 19 19 19 0.00860 -0.00539 0.00709 -0.00470 0.00993 -0.00058 0.00025 -0.00056 0.00027 -0.00053 0.01031 0.01578 0.09586 -0.01902 -0.00794 -0.00920 -0.00931 0.17599 -0.00949 -0.03831 -0.03885 -0.00167 -0.00454 0.03292 0.03052 -0.00022 0.00021 0.00006 0.00052 -0.00098 0.00001 0.00047 0.00061 -0.00467 -0.00545 0.00211 -0.00018 0.00290 0.00441 0.00211 0.00027 9.66902 -6.06329 7.97188 -5.28104 11.15971 -2.58013 1.12974 -2.51149 1.21195 -2.36459 11.59324 17.73972 137.50484 -6.14414 -2.56555 -2.97372 -41.63349 197.84871 -42.41747 -43.06382 -43.67823 1.01458 2.75113 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0.000000558 -0.000000261 -0.000001858 0.000000113 0.000002467 0.000005726 -0.000002255 -0.000000621 0.000000753 -0.000000936 -0.000001207 -0.000000177 0.000001589 -0.000000121 -0.000000784 0.000001052 0.000002619 0.000005316 0.000001796 0.000005917 -0.000005897 -0.000005019 -0.000002757 -0.000005621 0.000001454 0.000000589 -0.000001156 -0.000001546 0.000001827 -0.000001933 0.000002226 -0.000000766 -0.000000292 0.000000022 -0.000002928 -0.000002505 -0.000002016 -0.000001722 0.000003117 0.000002289 0.001051323 0.000188706 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7636 0.7636 0.7636 0.7636 0.7636 0.7636 open 1 1 1 -1628.67448474391 -1628.67448583245 -0.000001088545 -1628.67448591894 -0.000000086486 -1628.67448592238 -0.000000003440 -1628.67448592497 -0.000000002588 -1628.67448592498 -0.000000000016 -1628.67448592508 -0.000000000100 -1628.67448593 7 0.7636 1.616068707328e+03 -9.796483652780e+03 3.567983917550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572381776 LenY= 1572146066 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7636 (Enter /usr/local/CompChem/Gaussian/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 35 36 37 38 39 40 41 C C C C C H H H H H C C B N N N H C H C C O O O O C H H H C H H H C C F F F F F F 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 19 19 19 19 19 19 0.00822 -0.00499 0.00656 -0.00425 0.00961 -0.00054 0.00023 -0.00052 0.00025 -0.00049 0.00972 0.01514 0.09548 -0.01750 -0.00755 -0.00843 -0.00827 0.17627 -0.00963 -0.03901 -0.03959 -0.00172 -0.00451 0.03327 0.03121 -0.00022 0.00022 0.00006 0.00054 -0.00101 0.00001 0.00049 0.00063 -0.00439 -0.00516 0.00193 -0.00017 0.00270 0.00416 0.00202 0.00027 9.24378 -5.61102 7.37863 -4.77967 10.80130 -2.41507 1.04466 -2.32365 1.13445 -2.17076 10.92272 17.02093 136.95743 -5.65512 -2.44073 -2.72473 -36.94736 198.16183 -43.03677 -43.85935 -44.50259 1.03984 2.73665 -20.16591 -18.92204 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,18,21,20,25,24,23,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3B4NN2N2HC3HC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s13;;s18;s18;s18;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:-3.4089,.026,-.5096;-4.735,.3674,-.7109;-5.0966,1.7147,-.6983;-4.1166,2.6805,-.4807;-2.804,2.2758,-.2917;-3.0442,-1.0032,-.4751;-5.4734,-.4187,-.8686;-6.1367,2.0083,-.8528;-4.3585,3.7432,-.46;-1.9746,2.9632,-.1146;.7507,-.1254,-1.1966;1.0425,1.1443,-.4372;-1.0052,.5222,-.093;-2.4747,.9741,-.3131;-.4749,-.4628,-1.0946;.0005,1.602,.1412;-.9997,-.1916,1.0145;-.5536,-1.3492,2.0592;-1.4395,-1.2604,2.6907;.6678,-.6499,2.4895;-.4898,-2.4836,1.1183;.4208,.1171,3.5617;-1.7174,-2.7548,.6209;1.7274,-.6625,1.9137;.4946,-3.0895,.793;-1.7337,-3.6956,-.4429;-1.2959,-4.654,-.1308;-2.7869,-3.8349,-.7154;-1.1635,-3.2993,-1.2962;1.467,1.0007,3.9344;1.0974,1.5657,4.7976;2.3749,.4433,4.206;1.7068,1.6811,3.1049;1.7517,-.9431,-1.9905;2.3702,1.876,-.3869;2.4204,-.1456,-2.8383;1.1417,-1.8772,-2.7133;2.6376,-1.5378,-1.2052;2.5169,2.6321,-1.483;3.3993,1.0372,-.3338;2.4392,2.6839,.6682; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 117 C1[X(C14H13BF6N3O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 0 0 0 0 0 0 0 398.96891919999985 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,18,21,20,25,24,23,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3B4NN2N2HC3HC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s13;;s18;s18;s18;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:-3.4089,.026,-.5096;-4.735,.3674,-.7109;-5.0966,1.7147,-.6983;-4.1166,2.6805,-.4807;-2.804,2.2758,-.2917;-3.0442,-1.0032,-.4751;-5.4734,-.4187,-.8686;-6.1367,2.0083,-.8528;-4.3585,3.7432,-.46;-1.9746,2.9632,-.1146;.7507,-.1254,-1.1966;1.0425,1.1443,-.4372;-1.0052,.5222,-.093;-2.4747,.9741,-.3131;-.4749,-.4628,-1.0946;.0005,1.602,.1412;-.9997,-.1916,1.0145;-.5536,-1.3492,2.0592;-1.4395,-1.2604,2.6907;.6678,-.6499,2.4895;-.4898,-2.4836,1.1183;.4208,.1171,3.5617;-1.7174,-2.7548,.6209;1.7274,-.6625,1.9137;.4946,-3.0895,.793;-1.7337,-3.6956,-.4429;-1.2959,-4.654,-.1308;-2.7869,-3.8349,-.7154;-1.1635,-3.2993,-1.2962;1.467,1.0007,3.9344;1.0974,1.5657,4.7976;2.3749,.4433,4.206;1.7068,1.6811,3.1049;1.7517,-.9431,-1.9905;2.3702,1.876,-.3869;2.4204,-.1456,-2.8383;1.1417,-1.8772,-2.7133;2.6376,-1.5378,-1.2052;2.5169,2.6321,-1.483;3.3993,1.0372,-.3338;2.4392,2.6839,.6682; coments 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 35 36 37 38 39 40 41 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "11_TS_2COOMe.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 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 34 34 34 35 35 35 2 6 14 3 7 4 8 5 9 10 14 12 15 34 16 35 14 15 16 17 18 19 20 21 22 24 23 25 30 26 27 28 29 31 32 33 36 37 38 39 40 41 1.384 1.0925 1.3455 1.3951 1.09 1.393 1.0917 1.3865 1.0901 1.0917 1.3429 1.508 1.2753 1.5168 1.2766 1.5168 1.553 1.5016 1.4941 1.3176 1.6219 1.0916 1.4717 1.4751 1.3412 1.206 1.3521 1.2009 1.4193 1.4203 1.0989 1.0968 1.1001 1.0957 1.0994 1.0994 1.3424 1.3294 1.3249 1.3396 1.3287 1.3307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 13 17 17 17 19 19 20 18 18 22 18 18 23 20 21 23 23 23 27 27 28 22 22 22 31 31 32 11 11 11 36 36 37 12 12 12 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 17 18 18 18 18 18 18 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 35 35 35 35 35 35 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 34 34 16 35 35 15 16 17 16 17 17 5 13 13 13 13 18 19 20 21 20 21 21 22 24 24 23 25 25 30 26 27 28 29 28 29 29 31 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 123.8367 120.8465 115.3036 119.031 119.4891 121.4786 119.2495 120.3629 120.3871 119.0093 121.5169 119.4733 123.891 120.8593 115.2493 111.6162 126.1444 122.2383 111.8497 126.3123 121.7671 115.5001 116.6653 106.3027 109.9319 101.7648 104.8902 120.9999 118.2064 120.7891 102.665 102.6641 158.3116 95.2373 94.4412 98.6238 117.7555 117.8201 121.0636 110.6506 125.7741 123.3272 110.4644 126.6034 122.917 115.4863 114.7606 111.1269 106.3291 109.6582 110.0246 109.1494 110.5306 106.2161 110.9721 110.361 110.2044 110.4176 108.6649 109.8209 111.1368 111.899 107.6181 107.9294 108.2859 109.9418 112.0071 111.3814 107.7085 107.479 108.1451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 34 34 12 34 12 12 12 15 15 15 11 35 11 11 11 16 16 16 15 15 16 16 17 17 14 16 17 14 15 17 14 15 16 13 13 13 17 17 19 19 21 21 17 17 19 19 20 20 18 24 18 25 20 20 20 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 22 22 22 23 23 23 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 34 34 34 34 34 34 16 16 35 35 35 35 35 35 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 23 23 30 30 30 26 26 26 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 35 16 35 13 13 36 37 38 36 37 38 13 13 39 40 41 39 40 41 1 5 1 5 1 5 11 11 11 12 12 12 18 18 18 19 20 21 22 24 22 24 22 24 23 25 23 25 23 25 30 30 26 26 31 32 33 27 28 29 178.1663 -1.4242 -0.4516 179.9579 0.7529 179.9813 -177.9773 1.2511 -0.1527 -179.8776 179.4293 -0.2956 0.4581 -179.785 -179.8171 -0.0601 -179.9497 -0.1764 0.2883 -179.9384 -0.4331 -179.6416 179.3588 0.1504 0.0421 -176.9173 -179.5888 3.4518 -6.7865 172.8611 -50.9579 -169.9234 68.8811 129.4478 10.4823 -110.7132 6.7618 -176.1199 81.0683 -38.6442 -159.9072 -95.612 144.6756 23.4126 49.3771 -131.3928 -179.1565 0.0736 -62.6389 116.5912 145.6002 11.0238 -99.7531 -144.9751 -10.9835 97.7304 147.2805 26.0096 -88.5536 -164.1277 77.4361 -44.9241 91.7685 -82.6395 -6.5302 179.0619 -165.3838 20.2083 -64.6932 113.9145 35.9341 -145.4582 -165.2255 13.3823 -170.3071 4.2634 170.9693 -7.6992 178.4378 -61.782 58.7376 58.5272 178.2454 -62.2347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03441 0.00088 0.00113 0.00201 0.00310 0.00345 0.00389 0.00424 0.00689 0.01273 0.01316 0.01690 0.01763 0.01771 0.02023 0.02078 0.02213 0.02241 0.02508 0.02611 0.02685 0.02755 0.02896 0.03114 0.03170 0.03486 0.04302 0.04620 0.04877 0.05059 0.05787 0.06262 0.08246 0.08272 0.08363 0.08432 0.09126 0.10473 0.10904 0.11087 0.11485 0.12099 0.12367 0.12592 0.12771 0.13118 0.13220 0.13331 0.13433 0.14520 0.14823 0.15026 0.16965 0.17109 0.18141 0.18752 0.19005 0.19033 0.19220 0.19324 0.19511 0.20021 0.20150 0.20968 0.21291 0.22190 0.22846 0.23148 0.24310 0.24980 0.25038 0.25813 0.26270 0.26304 0.26786 0.27165 0.27534 0.28215 0.29083 0.29866 0.29948 0.30312 0.34623 0.34644 0.34793 0.34826 0.35251 0.35561 0.36698 0.36749 0.36752 0.36963 0.37136 0.37190 0.38439 0.38685 0.39088 0.39415 0.39839 0.40284 0.40828 0.41098 0.41306 0.41640 0.44763 0.45301 0.48921 0.50381 0.51152 0.52894 0.56493 0.56847 0.57078 0.64519 0.72318 0.91174 0.94046 R21 R20 A33 D54 D74 1 -0.82703 0.31962 0.20170 -0.11776 -0.10963 D51 D65 D46 D45 D73 Angle between quadratic step and forces= 76.29 degrees. 1 2 0.00011637 0.00000001 0.00000000 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 R37 R38 R39 R40 R41 R42 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.61535 2.06451 2.54265 2.63627 2.05973 2.63247 2.06303 2.62007 2.05990 2.06297 2.53775 2.84971 2.40991 2.86634 2.41247 2.86640 2.93481 2.83760 2.82345 2.48981 3.06501 2.06286 2.78112 2.78760 2.53459 2.27904 2.55501 2.26932 2.68200 2.68392 2.07666 2.07268 2.07894 2.07066 2.07759 2.07751 2.53671 2.51212 2.50372 2.53146 2.51090 2.51461 2.16136 2.10917 2.01243 2.07748 2.08548 2.12020 2.08130 2.10073 2.10115 2.07710 2.12087 2.08520 2.16231 2.10939 2.01148 1.94807 2.20164 2.13346 1.95214 2.20456 2.12524 2.01586 2.03619 1.85533 1.91867 1.77613 1.83068 2.11185 2.06309 2.10817 1.79184 1.79183 2.76306 1.66220 1.64831 1.72131 2.05522 2.05635 2.11296 1.93122 2.19517 2.15247 1.92797 2.20965 2.14531 2.01562 2.00295 1.93953 1.85579 1.91390 1.92029 1.90502 1.92912 1.85382 1.93683 1.92616 1.92343 1.92715 1.89656 1.91674 1.93970 1.95301 1.87829 1.88372 1.88995 1.91885 1.95489 1.94397 1.87987 1.87586 1.88749 3.10959 -0.02486 -0.00788 3.14086 0.01314 3.14127 -3.10629 0.02184 -0.00267 -3.13946 3.13163 -0.00516 0.00800 -3.13784 -3.13840 -0.00105 -3.14071 -0.00308 0.00503 -3.14052 -0.00756 -3.13534 3.13040 0.00262 0.00073 -3.08779 -3.13442 0.06025 -0.11845 3.01700 -0.88938 -2.96572 1.20220 2.25929 0.18295 -1.93231 0.11802 -3.07387 1.41491 -0.67447 -2.79091 -1.66874 2.52507 0.40863 0.86179 -2.29324 -3.12687 0.00128 -1.09326 2.03490 2.54120 0.19240 -1.74102 -2.53029 -0.19170 1.70572 2.57053 0.45395 -1.54555 -2.86457 1.35152 -0.78407 1.60166 -1.44233 -0.11397 3.12522 -2.88649 0.35270 -1.12911 1.98818 0.62717 -2.53872 -2.88373 0.23356 -2.97242 0.07441 2.98398 -0.13438 3.11433 -1.07830 1.02516 1.02149 3.11097 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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 -0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00010 0.00009 0.00010 0.00011 0.00010 0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 0.00009 0.00011 0.00010 0.00012 0.00010 0.00011 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00006 0.00007 0.00007 -0.00007 -0.00006 -0.00007 -0.00011 -0.00010 -0.00008 -0.00007 -0.00011 -0.00010 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00005 0.00005 0.00006 0.00006 0.00007 0.00002 0.00002 0.00002 2.61535 2.06451 2.54265 2.63627 2.05973 2.63247 2.06303 2.62007 2.05990 2.06297 2.53775 2.84971 2.40991 2.86634 2.41247 2.86640 2.93481 2.83760 2.82345 2.48980 3.06500 2.06286 2.78112 2.78760 2.53459 2.27904 2.55501 2.26932 2.68200 2.68391 2.07666 2.07268 2.07894 2.07066 2.07759 2.07751 2.53671 2.51212 2.50372 2.53146 2.51090 2.51462 2.16136 2.10917 2.01243 2.07748 2.08548 2.12020 2.08130 2.10073 2.10115 2.07710 2.12087 2.08520 2.16230 2.10939 2.01148 1.94807 2.20164 2.13346 1.95214 2.20456 2.12524 2.01585 2.03620 1.85533 1.91868 1.77613 1.83068 2.11185 2.06308 2.10818 1.79184 1.79183 2.76310 1.66219 1.64828 1.72132 2.05522 2.05635 2.11297 1.93121 2.19518 2.15247 1.92796 2.20965 2.14530 2.01562 2.00295 1.93953 1.85579 1.91391 1.92029 1.90501 1.92912 1.85382 1.93683 1.92616 1.92343 1.92715 1.89656 1.91674 1.93970 1.95301 1.87829 1.88372 1.88994 1.91885 1.95489 1.94397 1.87987 1.87586 1.88749 3.10959 -0.02485 -0.00788 3.14086 0.01314 3.14128 -3.10629 0.02185 -0.00267 -3.13946 3.13163 -0.00516 0.00800 -3.13784 -3.13840 -0.00105 -3.14071 -0.00308 0.00504 -3.14052 -0.00756 -3.13535 3.13040 0.00261 0.00073 -3.08779 -3.13441 0.06025 -0.11844 3.01699 -0.88928 -2.96563 1.20230 2.25940 0.18305 -1.93220 0.11802 -3.07387 1.41480 -0.67458 -2.79102 -1.66885 2.52496 0.40852 0.86189 -2.29313 -3.12677 0.00140 -1.09315 2.03501 2.54121 0.19240 -1.74102 -2.53030 -0.19170 1.70571 2.57059 0.45402 -1.54548 -2.86463 1.35146 -0.78414 1.60155 -1.44243 -0.11405 3.12515 -2.88660 0.35260 -1.12912 1.98818 0.62715 -2.53874 -2.88372 0.23358 -2.97239 0.07443 2.98403 -0.13433 3.11439 -1.07824 1.02523 1.02151 3.11099 -1.08618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000394 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.822532e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 34 34 34 35 35 35 2 6 14 3 7 4 8 5 9 10 14 12 15 34 16 35 14 15 16 17 18 19 20 21 22 24 23 25 30 26 27 28 29 31 32 33 36 37 38 39 40 41 1.384 1.0925 1.3455 1.3951 1.09 1.393 1.0917 1.3865 1.0901 1.0917 1.3429 1.508 1.2753 1.5168 1.2766 1.5168 1.553 1.5016 1.4941 1.3176 1.6219 1.0916 1.4717 1.4751 1.3412 1.206 1.3521 1.2009 1.4193 1.4203 1.0989 1.0968 1.1001 1.0957 1.0994 1.0994 1.3424 1.3294 1.3249 1.3396 1.3287 1.3307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 13 17 17 17 19 19 20 18 18 22 18 18 23 20 21 23 23 23 27 27 28 22 22 22 31 31 32 11 11 11 36 36 37 12 12 12 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 17 18 18 18 18 18 18 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 35 35 35 35 35 35 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 34 34 16 35 35 15 16 17 16 17 17 5 13 13 13 13 18 19 20 21 20 21 21 22 24 24 23 25 25 30 26 27 28 29 28 29 29 31 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 123.8367 120.8465 115.3036 119.031 119.4891 121.4786 119.2495 120.3629 120.3871 119.0093 121.5169 119.4733 123.891 120.8593 115.2493 111.6162 126.1444 122.2383 111.8497 126.3123 121.7671 115.5001 116.6653 106.3027 109.9319 101.7648 104.8902 120.9999 118.2064 120.7891 102.665 102.6641 158.3116 95.2373 94.4412 98.6238 117.7555 117.8201 121.0636 110.6506 125.7741 123.3272 110.4644 126.6034 122.917 115.4863 114.7606 111.1269 106.3291 109.6582 110.0246 109.1494 110.5306 106.2161 110.9721 110.361 110.2044 110.4176 108.6649 109.8209 111.1368 111.899 107.6181 107.9294 108.2859 109.9418 112.0071 111.3814 107.7085 107.479 108.1451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 34 34 12 34 12 12 12 15 15 15 11 35 11 11 11 16 16 16 15 15 16 16 17 17 14 16 17 14 15 17 14 15 16 13 13 13 17 17 19 19 21 21 17 17 19 19 20 20 18 24 18 25 20 20 20 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 22 22 22 23 23 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 34 34 34 34 34 34 16 16 35 35 35 35 35 35 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 23 23 30 30 30 26 26 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 35 16 35 13 13 36 37 38 36 37 38 13 13 39 40 41 39 40 41 1 5 1 5 1 5 11 11 11 12 12 12 18 18 18 19 20 21 22 24 22 24 22 24 23 25 23 25 23 25 30 30 26 26 31 32 33 27 28 178.1663 -1.4242 -0.4516 179.9579 0.7529 179.9813 -177.9773 1.2511 -0.1527 -179.8776 179.4293 -0.2956 0.4581 -179.785 -179.8171 -0.0601 -179.9497 -0.1764 0.2883 -179.9384 -0.4331 -179.6416 179.3588 0.1504 0.0421 -176.9173 -179.5888 3.4518 -6.7865 172.8611 -50.9579 -169.9234 68.8811 129.4478 10.4823 -110.7132 6.7618 -176.1199 81.0683 -38.6442 -159.9072 -95.612 144.6756 23.4126 49.3771 -131.3928 -179.1565 0.0736 -62.6389 116.5912 145.6002 11.0238 -99.7531 -144.9751 -10.9835 97.7304 147.2805 26.0096 -88.5536 -164.1277 77.4361 -44.9241 91.7685 -82.6395 -6.5302 179.0619 -165.3838 20.2083 -64.6932 113.9145 35.9341 -145.4582 -165.2255 13.3823 -170.3071 4.2634 170.9693 -7.6992 178.4378 -61.782 58.7376 58.5272 178.2454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 485 A 457 A 457 791 485 105 104 2983.7926516601 41 41 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0361096839 0.000000 1.383983 0.000000 2.394886 1.395053 0.000000 2.747342 2.405380 1.393043 0.000000 2.339892 2.747082 2.395037 1.386482 0.000000 1.092491 2.189241 3.413087 3.836639 3.292954 0.000000 2.142091 1.089960 2.173060 3.405317 3.836493 2.529296 0.000000 3.389389 2.162790 1.091707 2.161237 3.390126 4.333062 2.516074 0.000000 3.836840 3.405967 2.171719 1.090052 2.144238 4.925012 4.327921 2.515127 0.000000 3.292467 3.835803 3.412685 2.191367 1.091675 4.123890 4.924121 4.333531 2.531908 0.000000 4.218743 5.529173 6.150274 5.663627 4.384198 3.961417 6.239646 7.218572 6.450810 4.258850 0.000000 4.590286 5.835857 6.171051 5.383101 4.012106 4.616731 6.714550 7.242892 5.993754 3.537679 1.508000 0.000000 2.489505 3.783760 4.304423 3.806492 2.520022 2.574959 4.631554 5.396100 4.664111 2.626544 2.172740 2.167593 0.000000 1.345511 2.373904 2.751650 2.373998 1.342922 2.064098 3.352737 3.843356 3.352334 2.060555 3.520329 3.523410 1.553035 0.000000 3.031496 4.357170 5.124359 4.849675 3.683707 2.697686 5.003814 6.182327 5.759814 3.866138 1.275268 2.305919 1.501595 2.583532 0.000000 3.812025 4.967389 5.167004 4.301195 2.916625 4.054306 5.921669 6.230401 4.893528 2.412303 2.310153 1.276624 1.494104 2.593636 2.452916 0.000000 2.859109 4.152275 4.832389 4.494364 3.324119 2.656614 4.859134 5.891900 5.379358 3.489670 2.820903 2.839417 1.317551 2.301444 2.190321 2.231591 0.000000 4.079590 5.301330 6.134382 5.948541 4.871607 3.570087 5.800195 7.136090 6.837856 5.034080 3.714721 3.872560 2.887558 3.836162 3.276980 3.563091 1.621931 0.000000 3.971831 5.008040 5.806106 5.723231 4.823043 3.558577 5.445104 6.730825 6.594150 5.098521 4.603984 4.661140 3.333928 3.884232 3.986935 4.094749 2.036055 1.091618 0.000000 5.105977 6.361364 6.998694 6.542495 5.324351 4.763653 7.003141 8.033533 7.298092 5.178641 3.724141 3.453223 3.292691 4.512951 3.766505 3.321288 2.272941 1.471705 2.203152 0.000000 4.179666 5.430977 6.492183 6.509872 5.476860 3.354923 5.748721 7.479964 7.498689 5.778602 3.529679 4.234224 3.281386 4.236060 2.996827 4.229340 2.350360 1.475135 2.206963 2.565604 0.000000 5.590265 6.700755 7.151403 6.595529 5.468926 5.436669 7.393001 8.128074 7.222521 5.230125 4.775905 4.175226 3.943915 4.912478 4.777041 3.752549 2.932841 2.314547 2.473239 1.341245 3.682765 0.000000 3.445603 4.541723 5.756348 6.042521 5.226938 2.455526 4.667255 6.662504 7.096978 5.770839 4.038408 4.892776 3.428621 3.917967 3.120953 4.707784 2.690756 2.323510 2.567991 3.689329 1.352052 4.633352 0.000000 5.720874 7.050628 7.683815 7.145740 5.833681 5.347021 7.723456 8.753895 7.879268 5.564623 3.303990 3.043068 3.591306 5.029353 3.733621 3.354438 2.909914 2.386539 3.315200 1.206016 2.977359 2.242957 4.232670 0.000000 5.161507 6.446745 7.521068 7.495268 6.391005 4.299314 6.746208 8.524728 8.473994 6.599734 3.579101 4.442814 4.009859 5.152979 3.376802 4.762334 3.268100 2.393879 3.269284 2.976545 1.200875 4.237175 2.243836 2.943810 0.000000 4.081852 5.058413 6.375421 6.806953 6.068510 2.994592 4.990481 7.217309 7.888316 6.671257 4.414364 5.579575 4.294530 4.729935 3.529949 5.604789 3.865385 3.627478 3.979521 4.862319 2.335323 5.934264 1.420268 5.170311 2.619171 0.000000 5.148917 6.113790 7.438294 7.866017 7.093906 4.062469 5.994500 8.266906 8.944324 7.647425 5.082595 6.259563 5.184508 5.753148 4.378303 6.394754 4.616612 4.033443 4.415712 5.172490 2.630767 6.272566 2.085641 5.408515 2.550858 1.098923 0.000000 3.916053 4.631794 6.011002 6.653774 6.125376 2.853425 4.348628 6.736643 7.743466 6.872713 5.148448 6.287568 4.748228 4.835850 4.106130 6.169537 4.411373 4.343314 4.477164 5.687705 3.235014 6.648384 2.023885 6.111856 3.687725 1.096815 1.798914 0.000000 4.088788 5.151906 6.400502 6.718878 5.897639 3.079471 5.201481 7.286947 7.778376 6.424379 3.707791 5.034855 4.009553 4.576840 2.925851 5.238713 3.876114 3.928550 4.486542 4.970352 2.636160 6.146646 2.068503 5.060976 2.675492 1.100129 1.791946 1.805448 0.000000 6.668921 7.774626 8.065570 7.313837 6.142336 6.618988 8.558794 9.041502 7.795420 5.664901 5.301804 4.394517 4.749846 5.794733 5.586103 4.111070 4.004057 3.622402 3.886824 2.334824 4.888775 1.419253 5.934986 2.630172 5.248313 7.173663 7.492409 7.943547 7.264294 0.000000 7.130490 8.111464 8.282104 7.502640 6.451882 7.180056 8.900482 9.189922 7.883574 5.959894 6.237793 5.251932 5.424693 6.263262 6.426876 4.783951 4.668774 4.326796 4.342969 3.228101 5.696699 2.020771 6.635810 3.698434 6.170162 7.947246 8.288614 8.639813 8.118735 1.095745 0.000000 7.474202 8.644748 9.027298 8.313236 7.099918 7.305600 9.385626 10.024332 8.831698 6.628400 5.670041 4.881123 5.469223 6.649950 6.085951 4.847962 4.687941 4.049458 4.443933 2.656291 5.129032 2.083247 6.310929 2.626180 5.259781 7.458123 7.633182 8.316693 7.536716 1.099411 1.800411 0.000000 6.478770 7.601457 7.794333 6.911378 5.677854 6.526401 8.470680 8.791466 7.331293 5.055847 4.762414 3.643564 4.350214 5.446716 5.195383 3.420676 3.898956 3.922487 4.327035 2.625283 5.110403 2.075730 6.129656 2.629116 5.438164 7.302952 7.721396 8.075524 7.239691 1.099373 1.802713 1.786323 0.000000 5.455641 6.740262 7.458714 7.060185 5.831082 5.029976 7.330408 8.498903 7.850953 5.715155 1.516801 2.696849 3.653499 4.934681 2.447590 3.753468 4.143071 4.677519 5.674356 4.618559 4.130625 5.807084 4.704936 3.914350 3.732994 4.703099 5.149484 5.530572 3.812106 6.242173 7.266342 6.380211 5.731637 0.000000 6.069250 7.270776 7.475040 6.537162 5.190510 6.132987 8.186522 8.520650 6.983332 4.487027 2.698883 1.516835 3.648641 4.928621 3.750354 2.443254 4.194646 4.993394 5.815716 4.189523 5.426884 4.741881 6.258473 3.485711 5.437502 6.920099 7.493123 7.701797 6.332271 4.500668 5.347424 4.811145 3.559597 3.301715 0.000000 6.279645 7.482577 8.034078 7.501856 6.296297 6.015219 8.140436 9.044683 8.169023 6.033194 2.341676 3.054197 4.440482 5.620708 3.394665 4.217574 5.152054 5.854812 6.834619 5.631278 5.439696 6.710249 5.991320 4.829999 5.055848 5.966336 6.439521 6.725633 5.016832 6.934927 7.936306 7.068988 6.258408 1.342369 3.177840 0.000000 5.402478 6.601736 7.475178 7.307985 6.219365 4.826527 7.020629 8.457761 8.180351 6.316175 2.349906 3.784226 4.151217 5.193173 2.689608 4.642846 4.617774 5.092116 6.020544 5.366578 4.208435 6.623675 4.479043 4.819539 3.765984 4.090116 4.507973 4.822670 3.056874 7.251323 8.262504 7.401543 6.843468 1.329356 4.583469 2.156239 0.000000 6.284134 7.630813 8.405598 7.996140 6.707425 5.753466 8.194773 9.470366 8.797126 6.536105 2.356937 3.213684 4.330214 5.765484 3.294768 4.315741 4.468737 4.568960 5.646071 4.280063 4.009234 5.511414 4.876716 3.364782 3.315587 4.934155 5.132060 5.911237 4.190505 5.850635 6.930798 5.768371 5.459327 1.324913 3.520617 2.156935 2.151237 0.000000 6.546383 7.636445 7.708676 6.709004 5.464303 6.719961 8.574960 8.698943 7.039370 4.707015 3.287157 2.341229 4.334670 5.388274 4.322036 3.167259 5.155307 6.150271 6.944382 5.474597 6.478970 6.013952 7.167606 4.797416 6.481250 7.693461 8.333872 8.398907 6.982980 5.754298 6.526646 6.097101 4.754883 3.691218 1.339593 3.092221 4.872278 4.180822 0.000000 6.885134 8.170480 8.530657 7.694837 6.325897 6.760310 9.007190 9.599325 8.217143 5.712815 3.018415 2.361509 4.441031 5.874298 4.223471 3.478005 4.762236 5.200616 6.151456 4.275309 5.443261 4.989260 6.439798 3.276500 5.170717 6.982718 7.380742 7.883617 6.367915 4.685406 5.648774 4.691647 3.886368 3.062792 1.328712 2.937601 4.387782 2.823035 2.154717 0.000000 6.530914 7.664040 7.719840 6.655757 5.346007 6.706001 8.636979 8.735915 6.971660 4.491421 3.771066 2.354404 4.137240 5.294587 4.636953 2.719508 4.496093 5.211369 5.890082 4.191639 5.956924 4.362952 6.845416 3.641012 6.093440 7.703658 8.272548 8.468863 7.255184 3.800923 4.483624 4.188132 2.734903 4.549343 1.330677 4.505755 5.824289 4.622905 2.153142 2.153468 0.000000 C14H13BF6N3O4(2) C1 1 C1 1 C1 1 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 0 0 0 0 0 0 0 398.96891919999985 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,18,21,20,25,24,23,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3B4NN2N2HC3HC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s13;;s18;s18;s18;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:3.4097,-.0464,-.5016;4.7353,-.396,-.6907;5.0936,-1.7434,-.6426;4.1107,-2.701,-.4028;2.7987,-2.2884,-.2275;3.0474,.9842,-.4944;5.4761,.384,-.8667;6.1333,-2.0434,-.7869;4.3499,-3.7633,-.3542;1.9671,-2.969,-.0349;-.7479,.0974,-1.2026;-1.0447,-1.1517,-.4116;1.0037,-.5259,-.0783;2.4726,-.9869,-.2831;.4782,.4343,-1.1063;-.0052,-1.597,.181;.9973,.216,1.0104;.5514,1.4012,2.0239;1.4356,1.3265,2.6598;-.6727,.7161,2.469;.4928,2.5112,1.0541;-.4303,-.0237,3.5612;1.7223,2.7666,.553;-1.7309,.7165,1.8904;-.4894,3.111,.7108;1.7434,3.6797,-.5346;1.3073,4.6469,-.2483;2.7977,3.8094,-.8079;1.1744,3.263,-1.3789;-1.4795,-.895,3.9538;-1.1135,-1.4384,4.8321;-2.3867,-.3286,4.2087;-1.7189,-1.5959,3.1414;-1.7449,.8968,-2.0198;-2.3743,-1.8787,-.3459;-2.4136,.0794,-2.8485;-1.1308,1.8106,-2.7648;-2.6313,1.5135,-1.2522;-2.5203,-2.6623,-1.4225;-3.4014,-1.0363,-.3169;-2.4479,-2.6591,.7294; 0.2023803 0.1483661 0.1398303 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. One-electron integral symmetry used in STVInt 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= 481 481 481 481 481 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1628.67448592507 -1628.67448593 1 0.7636 1.616068707124e+03 -9.796483659000e+03 3.567983923974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572381776 LenY= 1572146066 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7636 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12415 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 7.37D-14 1.00D-09 XBig12= 2.23D+02 4.99D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.37D-14 1.00D-09 XBig12= 4.54D+01 1.68D+00. 123 vectors produced by pass 2 Test12= 7.37D-14 1.00D-09 XBig12= 1.31D+00 1.78D-01. 123 vectors produced by pass 3 Test12= 7.37D-14 1.00D-09 XBig12= 2.91D-02 1.98D-02. 123 vectors produced by pass 4 Test12= 7.37D-14 1.00D-09 XBig12= 5.27D-04 2.69D-03. 123 vectors produced by pass 5 Test12= 7.37D-14 1.00D-09 XBig12= 6.53D-06 2.99D-04. 123 vectors produced by pass 6 Test12= 7.37D-14 1.00D-09 XBig12= 6.66D-08 2.28D-05. 96 vectors produced by pass 7 Test12= 7.37D-14 1.00D-09 XBig12= 5.93D-10 1.98D-06. 25 vectors produced by pass 8 Test12= 7.37D-14 1.00D-09 XBig12= 4.98D-12 1.30D-07. 3 vectors produced by pass 9 Test12= 7.37D-14 1.00D-09 XBig12= 4.07D-14 1.21D-08. 2 vectors produced by pass 10 Test12= 7.37D-14 1.00D-09 XBig12= 4.47D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 987 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.69 Bohr**3. 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -846.7627 22.0134 26.6328 33.9416 40.6585 42.5920 45.4178 48.4729 55.7409 68.5166 74.4208 89.9899 98.3431 106.7586 134.5737 150.7164 161.8515 164.7188 170.2133 185.1480 196.9546 206.8816 219.5991 258.8670 278.0965 294.8937 311.7495 318.0366 333.4357 372.7294 389.8751 409.2011 419.9263 452.6452 483.0441 490.7954 494.1519 526.3868 548.3431 580.2685 638.4042 656.7936 664.5430 668.6494 684.7033 708.8167 713.7639 732.7451 747.1589 752.7879 781.9810 784.8433 806.2511 817.7127 822.4661 899.7215 905.4314 951.0248 977.8508 1000.7939 1002.4032 1010.1892 1038.4448 1051.5166 1054.1801 1076.7110 1081.5934 1089.0024 1098.3611 1105.6947 1147.3723 1149.3959 1174.9925 1181.1529 1185.9898 1191.5687 1203.4408 1216.2254 1220.0006 1230.0798 1231.1941 1237.3200 1261.9649 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1628.6744859 0.763607 0. 0.750147 4.186E-9 5.681E-7 0.2800521 0.3066352 -1628.3678507 -1628.3669065 -1628.4558875 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Gaussian 16 11-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 117 C1[X(C14H13BF6N3O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 0 0 0 0 0 0 398.96891919999985 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,18,21,20,25,24,23,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3B4NN2N2HC3HC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s13;;s18;s18;s18;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:-3.4089,.026,-.5096;-4.735,.3674,-.7109;-5.0966,1.7147,-.6983;-4.1166,2.6805,-.4807;-2.804,2.2758,-.2917;-3.0442,-1.0032,-.4751;-5.4734,-.4187,-.8686;-6.1367,2.0083,-.8528;-4.3585,3.7432,-.46;-1.9746,2.9632,-.1146;.7507,-.1254,-1.1966;1.0425,1.1443,-.4372;-1.0052,.5222,-.093;-2.4747,.9741,-.3131;-.4749,-.4628,-1.0946;.0005,1.602,.1412;-.9997,-.1916,1.0145;-.5536,-1.3492,2.0592;-1.4395,-1.2604,2.6907;.6678,-.6499,2.4895;-.4898,-2.4836,1.1183;.4208,.1171,3.5617;-1.7174,-2.7548,.6209;1.7274,-.6625,1.9137;.4946,-3.0895,.793;-1.7337,-3.6956,-.4429;-1.2959,-4.654,-.1308;-2.7869,-3.8349,-.7154;-1.1635,-3.2993,-1.2962;1.467,1.0007,3.9344;1.0974,1.5657,4.7976;2.3749,.4433,4.206;1.7068,1.6811,3.1049;1.7517,-.9431,-1.9905;2.3702,1.876,-.3869;2.4204,-.1456,-2.8383;1.1417,-1.8772,-2.7133;2.6376,-1.5378,-1.2052;2.5169,2.6321,-1.483;3.3993,1.0372,-.3338;2.4392,2.6839,.6682; chk=11_TS_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 35 36 37 38 39 40 41 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "11_TS_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1050 A 1050 1649 1203 105 104 2983.7926516601 41 41 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0361096839 0.000000 1.383983 0.000000 2.394886 1.395053 0.000000 2.747342 2.405380 1.393043 0.000000 2.339892 2.747082 2.395037 1.386482 0.000000 1.092491 2.189241 3.413087 3.836639 3.292954 0.000000 2.142091 1.089960 2.173060 3.405317 3.836493 2.529296 0.000000 3.389389 2.162790 1.091707 2.161237 3.390126 4.333062 2.516074 0.000000 3.836840 3.405967 2.171719 1.090052 2.144238 4.925012 4.327921 2.515127 0.000000 3.292467 3.835803 3.412685 2.191367 1.091675 4.123890 4.924121 4.333531 2.531908 0.000000 4.218743 5.529173 6.150274 5.663627 4.384198 3.961417 6.239646 7.218572 6.450810 4.258850 0.000000 4.590286 5.835857 6.171051 5.383101 4.012106 4.616731 6.714550 7.242892 5.993754 3.537679 1.508000 0.000000 2.489505 3.783760 4.304423 3.806492 2.520022 2.574959 4.631554 5.396100 4.664111 2.626544 2.172740 2.167593 0.000000 1.345511 2.373904 2.751650 2.373998 1.342922 2.064098 3.352737 3.843356 3.352334 2.060555 3.520329 3.523410 1.553035 0.000000 3.031496 4.357170 5.124359 4.849675 3.683707 2.697686 5.003814 6.182327 5.759814 3.866138 1.275268 2.305919 1.501595 2.583532 0.000000 3.812025 4.967389 5.167004 4.301195 2.916625 4.054306 5.921669 6.230401 4.893528 2.412303 2.310153 1.276624 1.494104 2.593636 2.452916 0.000000 2.859109 4.152275 4.832389 4.494364 3.324119 2.656614 4.859134 5.891900 5.379358 3.489670 2.820903 2.839417 1.317551 2.301444 2.190321 2.231591 0.000000 4.079590 5.301330 6.134382 5.948541 4.871607 3.570087 5.800195 7.136090 6.837856 5.034080 3.714721 3.872560 2.887558 3.836162 3.276980 3.563091 1.621931 0.000000 3.971831 5.008040 5.806106 5.723231 4.823043 3.558577 5.445104 6.730825 6.594150 5.098521 4.603984 4.661140 3.333928 3.884232 3.986935 4.094749 2.036055 1.091618 0.000000 5.105977 6.361364 6.998694 6.542495 5.324351 4.763653 7.003141 8.033533 7.298092 5.178641 3.724141 3.453223 3.292691 4.512951 3.766505 3.321288 2.272941 1.471705 2.203152 0.000000 4.179666 5.430977 6.492183 6.509872 5.476860 3.354923 5.748721 7.479964 7.498689 5.778602 3.529679 4.234224 3.281386 4.236060 2.996827 4.229340 2.350360 1.475135 2.206963 2.565604 0.000000 5.590265 6.700755 7.151403 6.595529 5.468926 5.436669 7.393001 8.128074 7.222521 5.230125 4.775905 4.175226 3.943915 4.912478 4.777041 3.752549 2.932841 2.314547 2.473239 1.341245 3.682765 0.000000 3.445603 4.541723 5.756348 6.042521 5.226938 2.455526 4.667255 6.662504 7.096978 5.770839 4.038408 4.892776 3.428621 3.917967 3.120953 4.707784 2.690756 2.323510 2.567991 3.689329 1.352052 4.633352 0.000000 5.720874 7.050628 7.683815 7.145740 5.833681 5.347021 7.723456 8.753895 7.879268 5.564623 3.303990 3.043068 3.591306 5.029353 3.733621 3.354438 2.909914 2.386539 3.315200 1.206016 2.977359 2.242957 4.232670 0.000000 5.161507 6.446745 7.521068 7.495268 6.391005 4.299314 6.746208 8.524728 8.473994 6.599734 3.579101 4.442814 4.009859 5.152979 3.376802 4.762334 3.268100 2.393879 3.269284 2.976545 1.200875 4.237175 2.243836 2.943810 0.000000 4.081852 5.058413 6.375421 6.806953 6.068510 2.994592 4.990481 7.217309 7.888316 6.671257 4.414364 5.579575 4.294530 4.729935 3.529949 5.604789 3.865385 3.627478 3.979521 4.862319 2.335323 5.934264 1.420268 5.170311 2.619171 0.000000 5.148917 6.113790 7.438294 7.866017 7.093906 4.062469 5.994500 8.266906 8.944324 7.647425 5.082595 6.259563 5.184508 5.753148 4.378303 6.394754 4.616612 4.033443 4.415712 5.172490 2.630767 6.272566 2.085641 5.408515 2.550858 1.098923 0.000000 3.916053 4.631794 6.011002 6.653774 6.125376 2.853425 4.348628 6.736643 7.743466 6.872713 5.148448 6.287568 4.748228 4.835850 4.106130 6.169537 4.411373 4.343314 4.477164 5.687705 3.235014 6.648384 2.023885 6.111856 3.687725 1.096815 1.798914 0.000000 4.088788 5.151906 6.400502 6.718878 5.897639 3.079471 5.201481 7.286947 7.778376 6.424379 3.707791 5.034855 4.009553 4.576840 2.925851 5.238713 3.876114 3.928550 4.486542 4.970352 2.636160 6.146646 2.068503 5.060976 2.675492 1.100129 1.791946 1.805448 0.000000 6.668921 7.774626 8.065570 7.313837 6.142336 6.618988 8.558794 9.041502 7.795420 5.664901 5.301804 4.394517 4.749846 5.794733 5.586103 4.111070 4.004057 3.622402 3.886824 2.334824 4.888775 1.419253 5.934986 2.630172 5.248313 7.173663 7.492409 7.943547 7.264294 0.000000 7.130490 8.111464 8.282104 7.502640 6.451882 7.180056 8.900482 9.189922 7.883574 5.959894 6.237793 5.251932 5.424693 6.263262 6.426876 4.783951 4.668774 4.326796 4.342969 3.228101 5.696699 2.020771 6.635810 3.698434 6.170162 7.947246 8.288614 8.639813 8.118735 1.095745 0.000000 7.474202 8.644748 9.027298 8.313236 7.099918 7.305600 9.385626 10.024332 8.831698 6.628400 5.670041 4.881123 5.469223 6.649950 6.085951 4.847962 4.687941 4.049458 4.443933 2.656291 5.129032 2.083247 6.310929 2.626180 5.259781 7.458123 7.633182 8.316693 7.536716 1.099411 1.800411 0.000000 6.478770 7.601457 7.794333 6.911378 5.677854 6.526401 8.470680 8.791466 7.331293 5.055847 4.762414 3.643564 4.350214 5.446716 5.195383 3.420676 3.898956 3.922487 4.327035 2.625283 5.110403 2.075730 6.129656 2.629116 5.438164 7.302952 7.721396 8.075524 7.239691 1.099373 1.802713 1.786323 0.000000 5.455641 6.740262 7.458714 7.060185 5.831082 5.029976 7.330408 8.498903 7.850953 5.715155 1.516801 2.696849 3.653499 4.934681 2.447590 3.753468 4.143071 4.677519 5.674356 4.618559 4.130625 5.807084 4.704936 3.914350 3.732994 4.703099 5.149484 5.530572 3.812106 6.242173 7.266342 6.380211 5.731637 0.000000 6.069250 7.270776 7.475040 6.537162 5.190510 6.132987 8.186522 8.520650 6.983332 4.487027 2.698883 1.516835 3.648641 4.928621 3.750354 2.443254 4.194646 4.993394 5.815716 4.189523 5.426884 4.741881 6.258473 3.485711 5.437502 6.920099 7.493123 7.701797 6.332271 4.500668 5.347424 4.811145 3.559597 3.301715 0.000000 6.279645 7.482577 8.034078 7.501856 6.296297 6.015219 8.140436 9.044683 8.169023 6.033194 2.341676 3.054197 4.440482 5.620708 3.394665 4.217574 5.152054 5.854812 6.834619 5.631278 5.439696 6.710249 5.991320 4.829999 5.055848 5.966336 6.439521 6.725633 5.016832 6.934927 7.936306 7.068988 6.258408 1.342369 3.177840 0.000000 5.402478 6.601736 7.475178 7.307985 6.219365 4.826527 7.020629 8.457761 8.180351 6.316175 2.349906 3.784226 4.151217 5.193173 2.689608 4.642846 4.617774 5.092116 6.020544 5.366578 4.208435 6.623675 4.479043 4.819539 3.765984 4.090116 4.507973 4.822670 3.056874 7.251323 8.262504 7.401543 6.843468 1.329356 4.583469 2.156239 0.000000 6.284134 7.630813 8.405598 7.996140 6.707425 5.753466 8.194773 9.470366 8.797126 6.536105 2.356937 3.213684 4.330214 5.765484 3.294768 4.315741 4.468737 4.568960 5.646071 4.280063 4.009234 5.511414 4.876716 3.364782 3.315587 4.934155 5.132060 5.911237 4.190505 5.850635 6.930798 5.768371 5.459327 1.324913 3.520617 2.156935 2.151237 0.000000 6.546383 7.636445 7.708676 6.709004 5.464303 6.719961 8.574960 8.698943 7.039370 4.707015 3.287157 2.341229 4.334670 5.388274 4.322036 3.167259 5.155307 6.150271 6.944382 5.474597 6.478970 6.013952 7.167606 4.797416 6.481250 7.693461 8.333872 8.398907 6.982980 5.754298 6.526646 6.097101 4.754883 3.691218 1.339593 3.092221 4.872278 4.180822 0.000000 6.885134 8.170480 8.530657 7.694837 6.325897 6.760310 9.007190 9.599325 8.217143 5.712815 3.018415 2.361509 4.441031 5.874298 4.223471 3.478005 4.762236 5.200616 6.151456 4.275309 5.443261 4.989260 6.439798 3.276500 5.170717 6.982718 7.380742 7.883617 6.367915 4.685406 5.648774 4.691647 3.886368 3.062792 1.328712 2.937601 4.387782 2.823035 2.154717 0.000000 6.530914 7.664040 7.719840 6.655757 5.346007 6.706001 8.636979 8.735915 6.971660 4.491421 3.771066 2.354404 4.137240 5.294587 4.636953 2.719508 4.496093 5.211369 5.890082 4.191639 5.956924 4.362952 6.845416 3.641012 6.093440 7.703658 8.272548 8.468863 7.255184 3.800923 4.483624 4.188132 2.734903 4.549343 1.330677 4.505755 5.824289 4.622905 2.153142 2.153468 0.000000 C14H13BF6N3O4(2) C1 1 C1 1 C1 1 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 0 0 0 0 0 0 0 398.96891919999985 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,18,21,20,25,24,23,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3B4NN2N2HC3HC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s13;;s18;s18;s18;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:3.4097,-.0464,-.5016;4.7353,-.396,-.6907;5.0936,-1.7434,-.6426;4.1107,-2.701,-.4028;2.7987,-2.2884,-.2275;3.0474,.9842,-.4944;5.4761,.384,-.8667;6.1333,-2.0434,-.7869;4.3499,-3.7633,-.3542;1.9671,-2.969,-.0349;-.7479,.0974,-1.2026;-1.0447,-1.1517,-.4116;1.0037,-.5259,-.0783;2.4726,-.9869,-.2831;.4782,.4343,-1.1063;-.0052,-1.597,.181;.9973,.216,1.0104;.5514,1.4012,2.0239;1.4356,1.3265,2.6598;-.6727,.7161,2.469;.4928,2.5112,1.0541;-.4303,-.0237,3.5612;1.7223,2.7666,.553;-1.7309,.7165,1.8904;-.4894,3.111,.7108;1.7434,3.6797,-.5346;1.3073,4.6469,-.2483;2.7977,3.8094,-.8079;1.1744,3.263,-1.3789;-1.4795,-.895,3.9538;-1.1135,-1.4384,4.8321;-2.3867,-.3286,4.2087;-1.7189,-1.5959,3.1414;-1.7449,.8968,-2.0198;-2.3743,-1.8787,-.3459;-2.4136,.0794,-2.8485;-1.1308,1.8106,-2.7648;-2.6313,1.5135,-1.2522;-2.5203,-2.6623,-1.4225;-3.4014,-1.0363,-.3169;-2.4479,-2.6591,.7294; 0.2023803 0.1483661 0.1398303 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. One-electron integral symmetry used in STVInt 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= 1189 1189 1189 1189 1189 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1629.72124379329 -1629.92104975480 -0.199805961516 -1630.53487245161 -0.613822696803 -1630.53664725070 -0.001774799091 -1630.53668025652 -0.000033005824 -1630.53670018030 -0.000019923776 -1630.53670116133 -0.000000981036 -1630.53670158347 -0.000000422132 -1630.53670168679 -0.000000103321 -1630.53670174378 -0.000000056995 -1630.53670176244 -0.000000018660 -1630.53670176873 -0.000000006292 -1630.53670177069 -0.000000001955 -1630.53670177160 -0.000000000912 -1630.53670177205 -0.000000000453 -1630.53670177228 -0.000000000221 -1630.53670177227 0.000000000007 -1630.53670177 17 0.7634 1.623824359501e+03 -9.807348314177e+03 3.569230710928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569944112 LenY= 1568495700 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H H H H H C C B N N N H C H C C O O O O C H H H C H H H C C F F F F F F 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 19 19 19 19 19 19 0.00364 -0.00243 0.00233 -0.00172 0.00482 -0.00050 0.00021 -0.00049 0.00024 -0.00045 0.00251 0.00432 0.06505 -0.00873 -0.00144 0.00016 -0.00795 0.09102 -0.00968 -0.02777 -0.02844 -0.00290 -0.00510 0.01085 0.01021 -0.00017 0.00026 0.00006 0.00058 -0.00080 0.00000 0.00055 0.00070 -0.00331 -0.00384 0.00124 -0.00014 0.00158 0.00271 0.00122 0.00010 4.09049 -2.73213 2.61861 -1.93677 5.41797 -2.24233 0.94711 -2.19714 1.07013 -1.99491 2.82474 4.85927 93.30256 -2.82178 -0.46370 0.05298 -35.53018 102.31984 -43.27292 -31.21445 -31.96681 1.75888 3.08875 -6.57833 -6.18933 -0.18568 1.17905 0.25980 2.58233 -0.89472 0.01821 2.45812 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0.6937 0.2161 0.2689 -0.0336 0.9626 -0.0201 -0.0159 0.036 -2.695 -2.135 4.83 -0.962 -0.762 1.724 -0.899 -0.712 1.611 5 C 13 0.541 0.1652 0.8247 -0.2041 0.977 -0.0619 0.8159 0.1348 -0.5622 -0.0035 -5.0E-4 0.004 -1.848 -0.277 2.125 -0.659 -0.099 0.758 -0.616 -0.092 0.709 6 H 1 0.3919 0.3231 0.8614 0.2232 0.8749 -0.4297 0.8925 -0.3607 -0.2708 -0.0011 -8.0E-4 0.0019 -0.587 -0.427 1.014 -0.209 -0.152 0.362 -0.196 -0.142 0.338 7 H 1 0.2814 0.9531 -0.1119 0.1887 0.0594 0.9802 0.9409 -0.2969 -0.1631 -0.0028 -3.0E-4 0.0031 -1.514 -0.154 1.668 -0.54 -0.055 0.595 -0.505 -0.051 0.556 8 H 1 0.1578 -0.1614 0.9742 0.2882 0.9511 0.1109 0.9445 -0.2633 -0.1966 -0.001 -3.0E-4 0.0013 -0.522 -0.173 0.695 -0.186 -0.062 0.248 -0.174 -0.058 0.232 9 H 1 0.6355 0.0112 0.772 0.7706 -0.0706 -0.6334 0.0474 0.9974 -0.0535 -0.0023 -1.0E-4 0.0024 -1.243 -0.033 1.276 -0.443 -0.012 0.455 -0.415 -0.011 0.426 10 H 1 0.7332 0.656 -0.1791 0.6165 -0.53 0.5823 -0.287 0.5374 0.793 -0.0437 -0.0373 0.081 -5.866 -5.007 10.872 -2.093 -1.787 3.88 -1.957 -1.67 3.627 11 C 13 0.5074 -0.5864 0.6314 0.8104 0.5737 -0.1185 -0.2928 0.5718 0.7664 -0.0594 -0.051 0.1104 -7.969 -6.844 14.814 -2.844 -2.442 5.286 -2.658 -2.283 4.941 12 C 13 0.6493 0.6233 -0.4357 0.7592 -0.5653 0.3227 0.0451 0.5403 0.8403 -0.0809 -0.0789 0.1598 -13.844 -13.512 27.356 -4.94 -4.821 9.761 -4.618 -4.507 9.125 13 B 11 0.0581 0.1211 0.9909 0.7142 0.6884 -0.1261 -0.6975 0.7151 -0.0465 -0.0515 0.0221 0.0294 -1.985 0.852 1.133 -0.708 0.304 0.404 -0.662 0.284 0.378 14 N 14 0.2901 0.2594 0.9212 0.2432 0.911 -0.3331 0.9256 -0.3207 -0.2012 -0.0408 0.0077 0.0331 -1.572 0.296 1.276 -0.561 0.106 0.455 -0.524 0.099 0.426 15 N 14 0.0461 0.5702 0.8202 0.1616 0.806 -0.5694 0.9858 -0.1588 0.055 -0.0756 0.031 0.0446 -2.915 1.196 1.72 -1.04 0.427 0.614 -0.972 0.399 0.574 16 N 14 0.7011 0.5984 -0.3878 0.6905 -0.434 0.5786 -0.1779 0.6734 0.7175 -0.0559 -0.0521 0.108 -29.81 -27.788 57.598 -10.637 -9.915 20.552 -9.944 -9.269 19.213 17 H 1 0.4836 0.6834 -0.5468 0.8309 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1630.5367018 S2=0.763426 S2-1=0. S2A=0.750142 RMSD=4.346e-09 Dipole=-4.8979024,1.4433415,0.2084464 Quadrupole=14.9044984,-5.8976428,-9.0068557,-4.6302506,7.2486514,1.3415861 PG=C01 [X(C14H13B1F6N3O4)] 0 -3.4089389666 0.0260054059 -0.5095964114 0 -4.734972832 0.3673677406 -0.7108785481 0 -5.0966230757 1.7146701451 -0.6983111938 0 -4.1166062896 2.6804849972 -0.4807419679 0 -2.8040258339 2.2758306068 -0.2917432331 0 -3.0442230415 -1.0032302434 -0.4750733448 0 -5.473380305 -0.4186959404 -0.8685872494 0 -6.136692149 2.0083179 -0.852750273 0 -4.3585062174 3.7431549429 -0.4599926198 0 -1.9746128373 2.9631906898 -0.1146426001 0 0.7507323557 -0.1254387512 -1.19661442 0 1.0424586938 1.1442802732 -0.4371590076 0 -1.0052186782 0.5221789326 -0.0929722061 0 -2.4746510418 0.9741028672 -0.3130854072 0 -0.4748691285 -0.462797848 -1.0946394285 0 0.0004789094 1.6020301547 0.1412113601 0 -0.9997263057 -0.1915577991 1.0144974905 0 -0.5535754335 -1.3492432059 2.0591863755 0 -1.4395179139 -1.2603753643 2.6907233901 0 0.6677858648 -0.6499265182 2.4894757945 0 -0.4897825677 -2.4835813243 1.118319377 0 0.4208460399 0.1170652626 3.5617081729 0 -1.71741775 -2.7547957119 0.6209265042 0 1.727400795 -0.6625499402 1.9136879709 0 0.4946273152 -3.0895416283 0.7929751145 0 -1.7336736977 -3.6956279134 -0.4429017476 0 -1.2958716533 -4.6540368654 -0.130791096 0 -2.7869435867 -3.8348552896 -0.7153730128 0 -1.1635428274 -3.2992919739 -1.2962200648 0 1.4670107278 1.000741313 3.9344465172 0 1.0974481375 1.5656551499 4.7975533049 0 2.3749167465 0.4433462525 4.2059660641 0 1.7067780502 1.681143126 3.1048766098 0 1.7516567559 -0.9430858978 -1.9905207803 0 2.3701860496 1.8759944665 -0.3869210874 0 2.420437996 -0.145613634 -2.8382972389 0 1.1416623818 -1.8772274343 -2.7133444062 0 2.6376451406 -1.5377553791 -1.2051622733 0 2.5169411059 2.6320805748 -1.482962677 0 3.3992720613 1.0371633301 -0.3338164171 0 2.4392410056 2.6839245313 0.6681526664