Gaussian 16 GINC-A2 TYSONVU Template file ES64L-G16RevC.01 9-Jun-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 29 29 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=acetonitrile)nosymm def2svp 191.13690319999995 1 1 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6875,-.3552,.9232;1.3664,-.9324,-.5018;.9077,.449,-.3698;1.6781,1.2178,-.2281;.0463,.7479,-.9718;2.0055,-1.1487,.7939;2.0636,-2.1692,1.1821;2.8657,-.5117,1.0346;-.4142,-.575,1.6597;-1.3074,.0369,1.5173;-.4133,-1.3149,2.463;.7955,-1.9723,-1.3838;1.6532,-2.286,-2.0196;.5269,-2.8558,-.7777;-.2603,-1.4714,-2.1289;-1.2392,-2.4336,-2.4884;-1.9178,-1.9062,-3.1724;-.7793,-3.2669,-3.0467;-1.9894,-2.9537,-1.2834;-2.6273,-2.0491,-.4234;-2.0389,-4.3174,-.9842;-3.3001,-2.4915,.7113;-2.5995,-.9804,-.6495;-2.7147,-4.7807,.1452;-1.5399,-5.0357,-1.6395;-3.3319,-3.8571,.9772;-3.8025,-1.7969,1.3866;-2.7586,-5.8433,.3881;-3.9757,-4.2891,2.0649; g16 Output=MeCN_BCP_Product_Cation.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=acetonitrile) n 1/7=10,10=4,18=20,19=11,26=3,38=1,71=5/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/7=10,10=4,18=20,19=11,26=3,71=5/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=2,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/7=10,18=20,19=11,26=3,71=5/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Template file 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 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 15 16 16 16 19 19 20 20 21 21 22 22 24 24 26 2 3 6 9 3 6 12 4 5 7 8 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 1.6808 1.5385 1.5439 1.3433 1.4615 1.4609 1.4782 1.0976 1.0926 1.0934 1.0971 1.092 1.0922 1.1127 1.1046 1.386 1.4189 1.0984 1.1034 1.5117 1.4017 1.397 1.3913 1.0927 1.3953 1.0929 1.3916 1.0912 1.3878 1.091 1.3358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 1 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 2 2 2 13 13 14 12 15 15 15 17 17 18 16 16 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 9 6 9 9 12 6 12 12 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 14 15 15 16 17 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 137.7263 94.3618 131.5818 131.4515 126.2648 101.3681 126.6982 126.4425 110.98 119.5501 116.9624 117.1437 115.655 119.695 110.6418 118.4438 116.8479 114.9861 120.5104 120.8917 118.4362 103.9782 109.2178 111.1438 105.9913 112.4533 113.5035 114.6224 104.9703 110.6545 111.949 107.7572 110.7921 110.5095 119.5276 121.61 118.8455 121.0136 119.5129 119.4731 120.9687 119.802 119.229 118.6102 121.6626 119.7263 118.6655 121.538 119.7943 121.8949 118.9455 119.1596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 12 12 3 3 12 12 1 1 1 3 3 3 6 6 6 2 13 14 12 12 12 15 15 17 17 18 18 16 16 21 21 16 16 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 12 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 16 16 17 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 0.0428 -74.0619 147.3113 123.1446 -15.4822 -148.8017 73.9384 14.0276 -123.2324 -93.6265 91.0669 -15.066 169.6274 -171.8915 12.8019 62.2171 -154.0107 -142.8873 0.8849 153.7175 -61.9298 -1.2669 143.0858 -163.3717 -50.5773 75.4124 122.2867 -124.9189 1.0707 -88.848 23.9463 149.936 -151.3872 92.5052 -27.8115 -172.8196 -56.8317 66.9206 54.9624 -123.5247 -61.8406 119.6723 178.796 0.3089 -178.4971 1.7557 0.032 -179.7152 178.8072 -0.9992 0.31 -179.4963 -0.1772 -179.8343 179.5701 -0.087 -0.4946 -179.9531 179.3129 -0.1457 -0.0154 179.9857 179.6485 -0.3504 0.3468 -179.6543 179.8151 -0.186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 29 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00281 0.00534 0.00614 0.00782 0.01132 0.01587 0.01837 0.01856 0.02063 0.02334 0.02411 0.02481 0.02576 0.02810 0.03034 0.03144 0.03192 0.03616 0.03707 0.04049 0.04067 0.04299 0.04608 0.05203 0.05648 0.05721 0.05855 0.06478 0.07919 0.09043 0.10260 0.10443 0.10478 0.10726 0.10900 0.11393 0.11775 0.12280 0.12419 0.13437 0.14094 0.15935 0.17380 0.17533 0.18128 0.18933 0.19528 0.19869 0.22427 0.23758 0.24151 0.27661 0.28618 0.30484 0.31574 0.31959 0.33116 0.33391 0.33698 0.34732 0.35047 0.35325 0.35769 0.36285 0.36467 0.36475 0.36806 0.36887 0.36916 0.37042 0.37348 0.39393 0.40873 0.43153 0.46672 0.48539 0.49493 0.50038 0.53794 0.61427 1 2 0.00000331 0.00000000 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 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 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 3.17594 2.90741 2.91757 2.53841 2.76192 2.76079 2.79351 2.07420 2.06467 2.06620 2.07331 2.06347 2.06397 2.10273 2.08739 2.61895 2.68156 2.07563 2.08520 2.85670 2.64891 2.63995 2.62922 2.06494 2.63680 2.06520 2.62980 2.06214 2.62263 2.06160 2.52400 2.40353 1.64703 2.29639 2.29422 2.20356 1.76930 2.21120 2.20678 1.93711 2.08645 2.04161 2.04438 2.01854 2.08893 1.93124 2.06714 2.03964 2.00680 2.10328 2.11010 2.06698 1.81473 1.90611 1.93993 1.84994 1.96261 1.98106 2.00060 1.83206 1.93121 1.95375 1.88070 1.93381 1.92887 2.08605 2.12263 2.07421 2.11212 2.08581 2.08525 2.11131 2.09097 2.08090 2.07015 2.12350 2.08952 2.07114 2.12126 2.09075 2.12741 2.07599 2.07978 0.00068 -1.29279 2.57087 2.14936 -0.27016 -2.59696 1.29067 0.24467 -2.15089 -1.63402 1.58959 -0.26311 2.96050 -2.99991 0.22371 1.08594 -2.68789 -2.49397 0.01539 2.68270 -1.08095 -0.02211 2.49742 -2.85151 -0.88289 1.31610 2.13426 -2.18031 0.01869 -1.55091 0.41771 2.61671 -2.63975 1.61699 -0.48296 -3.01578 -0.99148 1.16840 0.96104 -2.15412 -1.07754 2.09049 3.12223 0.00708 -3.11524 0.03092 0.00065 -3.13638 3.12062 -0.01782 0.00529 -3.13315 -0.00312 -3.13829 3.13391 -0.00126 -0.00855 -3.14094 3.12991 -0.00248 -0.00028 3.14134 3.13502 -0.00655 0.00604 -3.13558 3.13860 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 3.17594 2.90742 2.91757 2.53841 2.76192 2.76079 2.79351 2.07420 2.06467 2.06620 2.07331 2.06347 2.06397 2.10273 2.08739 2.61895 2.68156 2.07563 2.08520 2.85670 2.64891 2.63995 2.62922 2.06494 2.63680 2.06520 2.62980 2.06214 2.62263 2.06160 2.52400 2.40353 1.64703 2.29639 2.29422 2.20356 1.76930 2.21120 2.20678 1.93711 2.08645 2.04161 2.04438 2.01854 2.08893 1.93124 2.06714 2.03964 2.00680 2.10328 2.11010 2.06698 1.81473 1.90611 1.93993 1.84994 1.96261 1.98106 2.00060 1.83206 1.93121 1.95375 1.88070 1.93381 1.92887 2.08605 2.12263 2.07421 2.11212 2.08581 2.08525 2.11131 2.09097 2.08090 2.07015 2.12350 2.08952 2.07114 2.12126 2.09075 2.12741 2.07599 2.07978 0.00068 -1.29279 2.57087 2.14936 -0.27016 -2.59696 1.29067 0.24467 -2.15089 -1.63402 1.58959 -0.26311 2.96050 -2.99991 0.22371 1.08593 -2.68789 -2.49397 0.01539 2.68270 -1.08095 -0.02211 2.49742 -2.85151 -0.88289 1.31610 2.13426 -2.18031 0.01868 -1.55091 0.41771 2.61671 -2.63975 1.61699 -0.48296 -3.01578 -0.99148 1.16840 0.96103 -2.15412 -1.07754 2.09049 3.12223 0.00708 -3.11524 0.03092 0.00065 -3.13638 3.12062 -0.01782 0.00529 -3.13315 -0.00312 -3.13829 3.13391 -0.00126 -0.00855 -3.14094 3.12991 -0.00248 -0.00028 3.14134 3.13502 -0.00655 0.00604 -3.13558 3.13860 -0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000016 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.063876e-13 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 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 15 16 16 16 19 19 20 20 21 21 22 22 24 24 26 2 3 6 9 3 6 12 4 5 7 8 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 1.6806 1.5385 1.5439 1.3433 1.4615 1.4609 1.4783 1.0976 1.0926 1.0934 1.0971 1.0919 1.0922 1.1127 1.1046 1.3859 1.419 1.0984 1.1034 1.5117 1.4017 1.397 1.3913 1.0927 1.3953 1.0929 1.3916 1.0912 1.3878 1.091 1.3356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 2 2 2 13 13 14 12 15 15 15 17 17 18 16 16 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 9 6 9 9 12 6 12 12 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 14 15 15 16 17 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 137.712 94.3681 131.5733 131.4491 126.2546 101.3731 126.6923 126.4392 110.988 119.5445 116.9756 117.1342 115.6538 119.6868 110.6521 118.4383 116.863 114.9812 120.509 120.8999 118.429 103.9765 109.2119 111.1498 105.9935 112.4493 113.5063 114.6257 104.9693 110.6502 111.9417 107.7563 110.7991 110.5159 119.5221 121.6175 118.8435 121.0158 119.5079 119.4758 120.9692 119.8036 119.2269 118.6106 121.6678 119.7205 118.6677 121.539 119.7912 121.8916 118.9455 119.1628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 12 12 3 3 12 12 1 1 1 3 3 3 6 6 6 2 13 14 12 12 12 15 15 17 17 18 18 16 16 21 21 16 16 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 12 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 16 16 17 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 0.0391 -74.0716 147.3001 123.1493 -15.4791 -148.7948 73.95 14.0183 -123.2369 -93.6226 91.0769 -15.0754 169.6242 -171.8821 12.8174 62.2195 -154.0047 -142.8939 0.8819 153.7075 -61.9337 -1.2669 143.0919 -163.3795 -50.586 75.4072 122.2839 -124.9227 1.0706 -88.8604 23.933 149.9262 -151.2463 92.6469 -27.6716 -172.7917 -56.8075 66.9446 55.0633 -123.4219 -61.7384 119.7764 178.8908 0.4056 -178.4902 1.7714 0.0372 -179.7012 178.7984 -1.0209 0.3032 -179.5161 -0.1787 -179.8106 179.5598 -0.0721 -0.4899 -179.9627 179.3305 -0.1423 -0.0161 179.9857 179.6231 -0.3751 0.346 -179.6558 179.8283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 191.13690319999995 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6874,-.3552,.9232;1.3664,-.9324,-.5018;.9077,.449,-.3698;1.6781,1.2178,-.2281;.0463,.7479,-.9718;2.0055,-1.1487,.7939;2.0636,-2.1692,1.1821;2.8657,-.5117,1.0346;-.4142,-.575,1.6597;-1.3074,.0369,1.5173;-.4133,-1.3149,2.4631;.7955,-1.9723,-1.3838;1.6532,-2.286,-2.0196;.5269,-2.8558,-.7777;-.2603,-1.4714,-2.1289;-1.2392,-2.4336,-2.4884;-1.9178,-1.9062,-3.1724;-.7793,-3.2669,-3.0467;-1.9894,-2.9538,-1.2834;-2.6273,-2.0491,-.4234;-2.0389,-4.3174,-.9842;-3.3001,-2.4915,.7113;-2.5995,-.9804,-.6495;-2.7147,-4.7807,.1452;-1.5399,-5.0357,-1.6395;-3.3319,-3.8571,.9772;-3.8025,-1.7969,1.3866;-2.7586,-5.8433,.3881;-3.9757,-4.2891,2.0649; 0.000000 1.680755 0.000000 1.538537 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5.662101 4.125831 4.283728 3.806326 4.163232 4.591228 2.431158 1.391324 2.792772 0.000000 3.698034 3.970417 3.796716 4.826332 3.174099 4.831063 5.152333 5.739567 3.206043 2.719279 3.820591 3.615024 4.657211 3.652435 2.812176 2.709704 2.771020 3.779747 2.160506 1.092719 3.400235 2.150810 0.000000 5.628198 5.642640 6.376776 7.438474 6.274177 5.985454 5.537914 7.076376 5.016611 5.191636 4.750541 4.747459 5.477381 3.880651 4.705505 3.823857 4.461949 4.028398 2.429954 2.791418 1.395334 2.429702 3.884119 0.000000 5.775731 5.151798 6.134682 7.169440 6.030458 5.791206 5.394154 6.852750 5.652266 5.970159 5.641671 3.858770 4.231652 3.121514 3.817785 2.753703 3.506265 2.385247 2.159536 3.403110 1.092857 3.885594 4.306739 2.151841 0.000000 5.324365 5.725505 6.185560 7.226306 6.028689 5.984031 5.654220 7.038476 4.434638 4.410608 4.136041 5.115148 6.026750 4.357296 4.977219 4.291378 4.798479 4.801888 2.780072 2.393061 2.393957 1.391631 3.384945 1.387837 3.383431 0.000000 4.735810 5.570121 5.502045 6.455328 5.176754 5.874015 5.883487 6.798948 3.608637 3.092136 3.587149 5.373026 6.452809 4.959065 5.001838 4.689418 4.933629 5.563785 3.428490 2.172727 3.883806 1.091238 2.501997 3.409795 4.976583 2.152484 0.000000 6.493706 6.470477 7.315684 8.355725 7.285338 6.694167 6.107474 7.769877 5.893300 6.148853 5.492281 5.544521 6.158553 4.589579 5.628727 4.712696 5.375222 4.728295 3.425686 3.882190 2.174773 3.410642 4.974876 1.090951 2.499713 2.149596 4.296464 0.000000 6.199358 6.807947 7.220346 8.211762 7.118712 6.869475 6.458029 7.877116 5.151608 5.100155 4.647233 6.326699 7.239079 5.515916 6.271217 5.626947 6.110823 6.114925 4.115715 3.609213 3.612296 2.349414 4.495404 2.348742 4.495830 1.335645 2.588526 2.590043 0.000000 0.9947862 0.3974355 0.3308348 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1576774751. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 1.36D-14 1.11D-09 XBig12= 9.58D-02 1.30D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.36D-14 1.11D-09 XBig12= 1.04D-02 2.67D-02. 84 vectors produced by pass 2 Test12= 1.36D-14 1.11D-09 XBig12= 2.84D-04 4.24D-03. 84 vectors produced by pass 3 Test12= 1.36D-14 1.11D-09 XBig12= 2.90D-06 2.93D-04. 84 vectors produced by pass 4 Test12= 1.36D-14 1.11D-09 XBig12= 1.67D-08 1.42D-05. 84 vectors produced by pass 5 Test12= 1.36D-14 1.11D-09 XBig12= 9.47D-11 1.08D-06. 80 vectors produced by pass 6 Test12= 1.36D-14 1.11D-09 XBig12= 5.31D-13 7.88D-08. 25 vectors produced by pass 7 Test12= 1.36D-14 1.11D-09 XBig12= 2.06D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 609 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 143.138 -0.842 155.877 -36.898 -4.169 158.279 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 6 6 6 1 1 6 1 1 6 1 1 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 0.000006812 0.000002945 -0.000004487 -0.000001819 0.000000247 -0.000017880 0.000002506 0.000006184 0.000004579 -0.000008612 0.000013315 -0.000007149 -0.000012638 -0.000003698 -0.000010967 0.000004553 0.000009951 -0.000001650 0.000000216 -0.000004714 0.000001780 0.000008712 -0.000007599 0.000009848 0.000005183 -0.000015236 -0.000018958 0.000000485 -0.000002665 0.000002851 -0.000004000 0.000006409 0.000005567 -0.000064014 0.000033485 -0.000042929 0.000008560 0.000002207 -0.000011588 -0.000006325 -0.000010713 0.000009514 0.000066410 -0.000000411 0.000049887 -0.000047512 -0.000016987 -0.000004646 0.000005428 -0.000004860 -0.000002300 0.000002414 -0.000000031 -0.000004672 0.000017463 0.000005673 0.000000891 0.000002470 -0.000002912 0.000018348 -0.000000710 0.000002505 0.000015615 0.000031888 0.000018356 0.000004928 -0.000000298 -0.000003592 -0.000010864 0.000017971 -0.000000946 -0.000007223 -0.000006979 -0.000006451 -0.000002341 -0.000057371 -0.000044141 0.000077835 -0.000013234 -0.000009793 0.000002157 -0.000004836 0.000003737 0.000003103 0.000047274 0.000029734 -0.000059250 0.000077835 0.000021550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -677.879045572 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT3734.900S Tue Jun 9 20:04:25 2026 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 19 20 21 22 24 26 29 C C C C C C O C C C C C C C F -0.300227 -0.163223 0.367540 0.363189 0.353705 0.522496 -0.420118 0.409426 -0.173200 0.019039 0.027501 -0.040408 -0.042316 0.291175 -0.214580 1.00000 -10.39363 -10.38061 -10.37246 -10.36813 -10.36750 -10.32528 -10.32500 -10.32297 -10.32108 -10.31963 -1.32572 -1.17415 -1.08867 -0.97609 -0.90329 -0.88054 -0.86342 -0.85459 -0.84433 -0.77498 -0.73121 -0.70427 -0.69214 -0.67603 -0.64961 -0.64144 -0.62534 -0.61593 -0.60222 -0.58903 -0.57417 -0.57404 -0.55589 -0.54932 -0.54366 -0.53718 -0.52702 -0.51174 -0.50300 -0.48820 -0.48075 -0.46596 -0.46158 -0.44262 -0.42883 -0.40698 -0.38086 -0.35348 -0.33546 -0.07715 0.03592 0.04468 0.09334 0.12289 0.13795 0.14782 0.15769 0.15903 0.16585 0.17435 0.17937 0.18741 0.18988 0.20339 0.20997 0.21480 0.22025 0.22879 0.23892 0.24493 0.25153 0.27135 0.27353 0.27992 0.29867 0.31339 0.33425 0.36117 0.36776 0.37274 0.38320 0.39311 0.41168 0.42210 0.44881 0.46636 0.48796 0.49640 0.51013 0.51773 0.52054 0.52330 0.53362 0.54365 0.54765 0.55288 0.57025 0.57336 0.58820 0.60158 0.60771 0.62197 0.63901 0.64482 0.65272 0.66170 0.66998 0.67716 0.68744 0.69134 0.70209 0.70457 0.70801 0.71226 0.72172 0.72850 0.73520 0.73700 0.74300 0.74930 0.76307 0.76742 0.76885 0.77622 0.78531 0.79704 0.81103 0.81813 0.82086 0.82971 0.83993 0.84466 0.85866 0.86150 0.88605 0.91282 0.94760 0.95142 0.96760 0.98033 1.00841 1.03665 1.05979 1.13510 1.15789 1.20524 1.20560 1.23855 1.25041 1.26505 1.27328 1.30326 1.31221 1.32542 1.32900 1.34582 1.35311 1.36696 1.37484 1.39947 1.42041 1.45877 1.49476 1.50197 1.53697 1.55316 1.57394 1.57814 1.58918 1.60652 1.62362 1.63995 1.64621 1.65538 1.68211 1.69025 1.73271 1.73828 1.74674 1.75120 1.76164 1.76239 1.79000 1.79885 1.80659 1.81230 1.81649 1.83409 1.84103 1.85088 1.86165 1.86466 1.88389 1.88880 1.90023 1.91728 1.93039 1.93348 1.95058 1.96699 1.97143 1.98014 1.98517 2.00579 2.03054 2.04863 2.05360 2.07106 2.07925 2.11228 2.13048 2.14790 2.16120 2.16776 2.19324 2.21058 2.22194 2.23091 2.23614 2.24481 2.26129 2.28091 2.28923 2.30039 2.33623 2.34081 2.37876 2.38142 2.41284 2.42316 2.43359 2.43924 2.44555 2.46504 2.47685 2.53979 2.57341 2.60961 2.63702 2.65324 2.67201 2.68558 2.69989 2.70836 2.71577 2.75936 2.78295 2.80371 2.81777 2.84506 2.86965 2.89332 2.91336 2.92275 2.94949 2.95378 2.96418 2.98627 3.00015 3.01751 3.05534 3.10113 3.15626 3.15877 3.18676 3.20454 3.22565 3.24631 3.25477 3.40187 3.42095 3.58125 3.59305 3.65282 3.97489 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.300316 -0.163329 0.123202 0.128222 0.116019 0.113408 0.121477 0.128238 0.108583 0.122491 0.122848 0.335364 0.108580 0.078580 -0.420140 0.296970 0.067599 0.044702 -0.172951 -0.025161 -0.015854 -0.093521 0.044090 -0.093562 0.043408 0.291179 0.053119 0.051205 -0.214449 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 19 20 21 22 24 26 29 C C C C C C O C C C C C C C F -0.300316 -0.163329 0.367443 0.363123 0.353922 0.522523 -0.420140 0.409271 -0.172951 0.018929 0.027554 -0.040402 -0.042357 0.291179 -0.214449 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 143.189 -0.862 155.861 -36.888 -4.257 158.272 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9492 -5.5469 -0.1343 6.8105 -75.8588 -64.7441 -76.5697 -7.4510 2.5543 8.4124 -3.4680 7.6468 -4.1788 -7.4510 2.5543 8.4124 310.0396 473.4377 38.0435 106.8388 204.4159 8.7841 91.9262 170.3859 -26.9949 -17.3411 -2506.6108 -3315.4066 -972.5409 -1302.4104 109.9703 -1120.3334 62.0206 104.3836 -41.6699 -1125.8716 -584.2259 -778.3552 24.5004 99.6058 -422.1576 0 -677.8790456 4.722E-9 2.118E-6 -2.5783479,5.6852119,-3.106864,-5.5396194,1.8990798,6.2543962 C01 [X(C13H14F1O1)] 3.5558508 1.9922293 0.2299385 0.|0.|0.|0.|0.|0. 0.000000634 0.000001032 -0.000002543 -0.000000860 0.000001025 -0.000003085 -0.000001346 0.000000810 -0.000003188 -0.000001594 0.000001202 -0.000004356 -0.000002283 0.000000106 -0.000002127 0.000000902 0.000001739 -0.000003842 0.000001859 0.000001926 -0.000003554 0.000000877 0.000002260 -0.000005222 0.000001718 0.000000925 -0.000001026 0.000001229 0.000000397 -0.000000124 0.000003100 0.000001260 -0.000000721 -0.000001632 0.000000299 -0.000002027 -0.000002125 0.000000504 -0.000003000 -0.000000297 0.000000401 -0.000001343 -0.000002698 -0.000000512 -0.000000876 -0.000002628 -0.000001060 0.000000752 -0.000003807 -0.000001699 0.000001407 -0.000002985 -0.000001097 0.000000481 -0.000000906 -0.000000983 0.000001900 -0.000000246 -0.000000963 0.000002368 0.000000155 -0.000000928 0.000002505 0.000001427 -0.000000865 0.000003391 -0.000001045 -0.000001062 0.000001917 0.000001827 -0.000000801 0.000003526 -0.000000321 -0.000000918 0.000002129 0.000002424 -0.000000758 0.000003956 0.000001944 -0.000000851 0.000003759 0.000002650 -0.000000721 0.000003993 0.000004027 -0.000000666 0.000004947 191.13690319999995 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6858,-.3585,.9235;1.366,-.9326,-.5021;.9055,.448,-.3682;1.6748,1.2178,-.225;.0439,.7466,-.97;2.0049,-1.1502,.7935;2.0639,-2.1713,1.18;2.8643,-.5127,1.0358;-.416,-.581,1.6589;-1.3099,.0299,1.517;-.4147,-1.3222,2.4611;.7966,-1.9718,-1.3859;1.6548,-2.2834,-2.022;.5289,-2.8565,-.7812;-.2597,-1.4711,-2.1305;-1.2389,-2.4335,-2.489;-1.9176,-1.9064,-3.1732;-.7793,-3.2671,-3.047;-1.9887,-2.9525,-1.2834;-2.6278,-2.0472,-.425;-2.0367,-4.3158,-.9818;-3.3002,-2.4883,.7104;-2.6013,-.9789,-.6531;-2.7121,-4.7778,.1484;-1.5372,-5.0347,-1.636;-3.3305,-3.8535,.9787;-3.8038,-1.7933,1.3842;-2.755,-5.8401,.393;-3.9738,-4.2844,2.067; Gaussian 16 GINC-A2 TYSONVU Template file ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 191.13690319999995 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6858,-.3585,.9235;1.366,-.9326,-.5021;.9055,.448,-.3682;1.6748,1.2178,-.225;.0439,.7466,-.97;2.0049,-1.1502,.7935;2.064,-2.1713,1.18;2.8643,-.5127,1.0358;-.416,-.581,1.6589;-1.3099,.0299,1.517;-.4147,-1.3222,2.4611;.7966,-1.9718,-1.3859;1.6548,-2.2834,-2.022;.5289,-2.8565,-.7812;-.2597,-1.4711,-2.1305;-1.2389,-2.4335,-2.489;-1.9176,-1.9064,-3.1732;-.7793,-3.2671,-3.047;-1.9887,-2.9525,-1.2834;-2.6278,-2.0472,-.425;-2.0367,-4.3158,-.9818;-3.3002,-2.4883,.7104;-2.6013,-.9789,-.6531;-2.7121,-4.7778,.1484;-1.5372,-5.0347,-1.636;-3.3305,-3.8535,.9787;-3.8038,-1.7933,1.3842;-2.755,-5.8401,.393;-3.9738,-4.2843,2.067; Template file Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 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 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 15 16 16 16 19 19 20 20 21 21 22 22 24 24 26 2 3 6 9 3 6 12 4 5 7 8 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 1.6806 1.5385 1.5439 1.3433 1.4615 1.4609 1.4783 1.0976 1.0926 1.0934 1.0971 1.0919 1.0922 1.1127 1.1046 1.3859 1.419 1.0984 1.1034 1.5117 1.4017 1.397 1.3913 1.0927 1.3953 1.0929 1.3916 1.0912 1.3878 1.091 1.3356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 1 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 2 2 2 13 13 14 12 15 15 15 17 17 18 16 16 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 9 6 9 9 12 6 12 12 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 14 15 15 16 17 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 137.712 94.3681 131.5733 131.4491 126.2546 101.3731 126.6923 126.4392 110.988 119.5445 116.9756 117.1342 115.6538 119.6868 110.6521 118.4383 116.863 114.9812 120.509 120.8999 118.429 103.9765 109.2119 111.1498 105.9935 112.4493 113.5063 114.6257 104.9693 110.6502 111.9417 107.7563 110.7991 110.5159 119.5221 121.6175 118.8435 121.0158 119.5079 119.4758 120.9692 119.8036 119.2269 118.6106 121.6678 119.7205 118.6677 121.539 119.7912 121.8916 118.9455 119.1628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 12 12 3 3 12 12 1 1 1 3 3 3 6 6 6 2 13 14 12 12 12 15 15 17 17 18 18 16 16 21 21 16 16 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 12 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 16 16 17 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 0.0391 -74.0716 147.3001 123.1493 -15.4791 -148.7948 73.95 14.0183 -123.2369 -93.6226 91.0769 -15.0754 169.6242 -171.8821 12.8174 62.2195 -154.0047 -142.8939 0.8819 153.7075 -61.9337 -1.2669 143.0919 -163.3795 -50.586 75.4072 122.2839 -124.9227 1.0706 -88.8604 23.933 149.9262 -151.2463 92.6469 -27.6716 -172.7917 -56.8075 66.9446 55.0633 -123.4219 -61.7384 119.7764 178.8908 0.4056 -178.4902 1.7714 0.0372 -179.7012 178.7984 -1.0209 0.3032 -179.5161 -0.1787 -179.8106 179.5598 -0.0721 -0.4899 -179.9627 179.3305 -0.1423 -0.0161 179.9857 179.6231 -0.3751 0.346 -179.6558 179.8283 -0.1735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00108 0.00280 0.00521 0.00604 0.00769 0.01096 0.01591 0.01834 0.01854 0.02061 0.02336 0.02403 0.02490 0.02572 0.02815 0.03035 0.03133 0.03191 0.03616 0.03706 0.04043 0.04061 0.04300 0.04608 0.05206 0.05650 0.05721 0.05839 0.06385 0.07902 0.09022 0.10251 0.10436 0.10460 0.10734 0.10895 0.11374 0.11772 0.12275 0.12419 0.13415 0.14072 0.15912 0.17361 0.17527 0.18132 0.18925 0.19493 0.19860 0.22430 0.23776 0.24143 0.27577 0.28616 0.30472 0.31559 0.31955 0.33080 0.33398 0.33689 0.34741 0.35050 0.35321 0.35658 0.36284 0.36465 0.36466 0.36807 0.36888 0.36909 0.37027 0.37323 0.39372 0.40897 0.43155 0.46609 0.48444 0.49485 0.50062 0.53788 0.61415 Angle between quadratic step and forces= 62.01 degrees. 1 2 0.00000454 0.00000000 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 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 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 3.17594 2.90741 2.91757 2.53841 2.76192 2.76079 2.79351 2.07420 2.06467 2.06620 2.07331 2.06347 2.06397 2.10273 2.08739 2.61895 2.68156 2.07563 2.08520 2.85670 2.64891 2.63995 2.62922 2.06494 2.63680 2.06520 2.62980 2.06214 2.62263 2.06160 2.52400 2.40353 1.64703 2.29639 2.29422 2.20356 1.76930 2.21120 2.20678 1.93711 2.08645 2.04161 2.04438 2.01854 2.08893 1.93124 2.06714 2.03964 2.00680 2.10328 2.11010 2.06698 1.81473 1.90611 1.93993 1.84994 1.96261 1.98106 2.00060 1.83206 1.93121 1.95375 1.88070 1.93381 1.92887 2.08605 2.12263 2.07421 2.11212 2.08581 2.08525 2.11131 2.09097 2.08090 2.07015 2.12350 2.08952 2.07114 2.12126 2.09075 2.12741 2.07599 2.07978 0.00068 -1.29279 2.57087 2.14936 -0.27016 -2.59696 1.29067 0.24467 -2.15089 -1.63402 1.58959 -0.26311 2.96050 -2.99991 0.22371 1.08594 -2.68789 -2.49397 0.01539 2.68270 -1.08095 -0.02211 2.49742 -2.85151 -0.88289 1.31610 2.13426 -2.18031 0.01869 -1.55091 0.41771 2.61671 -2.63975 1.61699 -0.48296 -3.01578 -0.99148 1.16840 0.96104 -2.15412 -1.07754 2.09049 3.12223 0.00708 -3.11524 0.03092 0.00065 -3.13638 3.12062 -0.01782 0.00529 -3.13315 -0.00312 -3.13829 3.13391 -0.00126 -0.00855 -3.14094 3.12991 -0.00248 -0.00028 3.14134 3.13502 -0.00655 0.00604 -3.13558 3.13860 -0.00303 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 3.17594 2.90742 2.91757 2.53841 2.76192 2.76079 2.79351 2.07420 2.06467 2.06620 2.07331 2.06347 2.06397 2.10273 2.08739 2.61895 2.68156 2.07563 2.08520 2.85670 2.64891 2.63995 2.62922 2.06494 2.63680 2.06520 2.62980 2.06214 2.62263 2.06160 2.52400 2.40353 1.64703 2.29639 2.29422 2.20356 1.76930 2.21120 2.20678 1.93710 2.08645 2.04161 2.04438 2.01854 2.08893 1.93124 2.06714 2.03964 2.00680 2.10328 2.11010 2.06698 1.81473 1.90611 1.93993 1.84994 1.96261 1.98106 2.00060 1.83206 1.93121 1.95375 1.88070 1.93381 1.92887 2.08605 2.12263 2.07421 2.11212 2.08581 2.08525 2.11131 2.09097 2.08090 2.07015 2.12350 2.08952 2.07114 2.12126 2.09075 2.12741 2.07599 2.07978 0.00068 -1.29279 2.57087 2.14936 -0.27016 -2.59696 1.29067 0.24467 -2.15089 -1.63402 1.58959 -0.26311 2.96050 -2.99991 0.22371 1.08593 -2.68789 -2.49397 0.01539 2.68270 -1.08095 -0.02211 2.49742 -2.85151 -0.88289 1.31610 2.13425 -2.18031 0.01868 -1.55091 0.41771 2.61671 -2.63975 1.61699 -0.48296 -3.01579 -0.99148 1.16840 0.96104 -2.15412 -1.07754 2.09049 3.12223 0.00708 -3.11524 0.03092 0.00065 -3.13638 3.12062 -0.01782 0.00529 -3.13315 -0.00312 -3.13829 3.13391 -0.00126 -0.00855 -3.14094 3.12991 -0.00248 -0.00028 3.14134 3.13502 -0.00655 0.00604 -3.13558 3.13860 -0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000023 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.261896e-13 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 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 15 16 16 16 19 19 20 20 21 21 22 22 24 24 26 2 3 6 9 3 6 12 4 5 7 8 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 1.6806 1.5385 1.5439 1.3433 1.4615 1.4609 1.4783 1.0976 1.0926 1.0934 1.0971 1.0919 1.0922 1.1127 1.1046 1.3859 1.419 1.0984 1.1034 1.5117 1.4017 1.397 1.3913 1.0927 1.3953 1.0929 1.3916 1.0912 1.3878 1.091 1.3356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 2 2 2 13 13 14 12 15 15 15 17 17 18 16 16 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 9 6 9 9 12 6 12 12 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 14 15 15 16 17 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 137.712 94.3681 131.5733 131.4491 126.2546 101.3731 126.6923 126.4392 110.988 119.5445 116.9756 117.1342 115.6538 119.6868 110.6521 118.4383 116.863 114.9812 120.509 120.8999 118.429 103.9765 109.2119 111.1498 105.9935 112.4493 113.5063 114.6257 104.9693 110.6502 111.9417 107.7563 110.7991 110.5159 119.5221 121.6175 118.8435 121.0158 119.5079 119.4758 120.9692 119.8036 119.2269 118.6106 121.6678 119.7205 118.6677 121.539 119.7912 121.8916 118.9455 119.1628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 12 12 3 3 12 12 1 1 1 3 3 3 6 6 6 2 13 14 12 12 12 15 15 17 17 18 18 16 16 21 21 16 16 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 12 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 16 16 17 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 0.0391 -74.0716 147.3001 123.1493 -15.4791 -148.7948 73.95 14.0183 -123.2369 -93.6226 91.0769 -15.0754 169.6242 -171.8821 12.8174 62.2195 -154.0047 -142.8939 0.8819 153.7075 -61.9337 -1.2669 143.0919 -163.3795 -50.586 75.4072 122.2839 -124.9227 1.0706 -88.8604 23.933 149.9262 -151.2463 92.6469 -27.6716 -172.7917 -56.8075 66.9446 55.0633 -123.4219 -61.7384 119.7764 178.8908 0.4056 -178.4902 1.7714 0.0372 -179.7012 178.7984 -1.0209 0.3032 -179.5161 -0.1787 -179.8106 179.5598 -0.0721 -0.4899 -179.9627 179.3305 -0.1423 -0.0161 179.9857 179.6231 -0.3751 0.346 -179.6558 179.8283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 29 29 29 1.00e+00 60 F 0.000000 1.680634 0.000000 1.538537 1.461544 0.000000 2.186683 2.190038 1.097621 0.000000 2.284426 2.187787 1.092579 1.853882 0.000000 1.543914 1.460946 2.261106 2.598776 3.248613 0.000000 2.291561 2.202552 3.255730 3.689341 4.149375 1.093386 0.000000 2.186836 2.187838 2.594417 2.449275 3.682904 1.097147 1.847285 0.000000 1.343268 2.822948 2.629498 3.340040 2.980795 2.633188 2.984709 3.339688 0.000000 2.118016 3.487625 2.938828 3.654275 2.920912 3.592205 4.042465 4.236740 1.091943 0.000000 2.122294 3.478984 3.589066 4.246437 4.032709 2.943616 2.916470 3.665898 1.092204 1.876378 0.000000 2.819260 1.478260 2.627411 3.506063 2.851146 2.623959 2.868827 3.502777 3.560240 4.107405 4.085170 0.000000 3.649603 2.053765 3.279810 3.935465 3.589175 3.055126 3.229982 3.734772 4.553534 5.163779 5.030340 1.112717 0.000000 3.028272 2.116611 3.351501 4.268760 3.640520 2.751308 2.583024 3.774793 3.467638 4.122391 3.709001 1.104602 1.770761 0.000000 3.385050 2.363116 2.854238 3.821440 2.521330 3.712318 4.104756 4.550105 3.895634 4.081687 4.596612 1.385889 2.082447 2.088540 0.000000 4.433413 3.603599 4.171306 5.191084 3.750440 4.790039 4.943645 5.740261 4.616661 4.703313 5.139812 2.360770 2.934986 2.494225 1.419020 0.000000 5.094688 4.343308 4.623969 5.599756 3.967295 5.629595 5.905326 6.521067 5.230636 5.110363 5.860415 3.250388 3.772125 3.551041 2.006297 1.098374 0.000000 5.135276 4.065530 4.880283 5.839589 4.593622 5.194493 5.210801 6.126353 5.430653 5.655225 5.852719 2.630658 2.818340 2.648402 2.082211 1.103442 1.778553 0.000000 4.330403 3.993084 4.558325 5.650951 4.232432 4.848839 4.806550 5.906251 4.093190 4.147005 4.376805 2.954719 3.777357 2.569077 2.429399 1.511702 2.161219 2.161491 0.000000 3.956028 4.147139 4.325963 5.404859 3.903917 4.873557 4.960245 5.886618 3.374026 3.134072 3.708467 3.557463 4.576752 3.278256 2.974705 2.517630 2.841977 3.432221 1.401744 0.000000 5.167438 4.822294 5.632705 6.705850 5.473277 5.432099 5.107642 6.523410 4.852664 5.065289 4.842119 3.699342 4.340455 2.958433 3.545339 2.539903 3.259028 2.635438 1.397000 2.409538 0.000000 4.524349 5.065937 5.241523 6.273791 4.946885 5.471883 5.393963 6.481528 3.585488 3.309563 3.570793 4.630857 5.662101 4.125831 4.283728 3.806326 4.163232 4.591228 2.431158 1.391324 2.792772 0.000000 3.698034 3.970417 3.796716 4.826332 3.174099 4.831063 5.152333 5.739567 3.206043 2.719279 3.820591 3.615024 4.657211 3.652435 2.812176 2.709704 2.771020 3.779747 2.160506 1.092719 3.400235 2.150810 0.000000 5.628198 5.642640 6.376776 7.438474 6.274177 5.985454 5.537914 7.076376 5.016611 5.191636 4.750541 4.747459 5.477381 3.880651 4.705505 3.823857 4.461949 4.028398 2.429954 2.791418 1.395334 2.429702 3.884119 0.000000 5.775731 5.151798 6.134682 7.169440 6.030458 5.791206 5.394154 6.852750 5.652266 5.970159 5.641671 3.858770 4.231652 3.121514 3.817785 2.753703 3.506265 2.385247 2.159536 3.403110 1.092857 3.885594 4.306739 2.151841 0.000000 5.324365 5.725505 6.185560 7.226306 6.028689 5.984031 5.654220 7.038476 4.434638 4.410608 4.136041 5.115148 6.026750 4.357296 4.977219 4.291378 4.798479 4.801888 2.780072 2.393061 2.393957 1.391631 3.384945 1.387837 3.383431 0.000000 4.735810 5.570121 5.502045 6.455328 5.176754 5.874015 5.883487 6.798948 3.608637 3.092136 3.587149 5.373026 6.452809 4.959065 5.001838 4.689418 4.933629 5.563785 3.428490 2.172727 3.883806 1.091238 2.501997 3.409795 4.976583 2.152484 0.000000 6.493706 6.470477 7.315684 8.355725 7.285338 6.694167 6.107474 7.769877 5.893300 6.148853 5.492281 5.544521 6.158553 4.589579 5.628727 4.712696 5.375222 4.728295 3.425686 3.882190 2.174773 3.410642 4.974876 1.090951 2.499713 2.149596 4.296464 0.000000 6.199358 6.807947 7.220346 8.211762 7.118712 6.869475 6.458029 7.877116 5.151608 5.100155 4.647233 6.326699 7.239079 5.515916 6.271217 5.626947 6.110823 6.114925 4.115715 3.609213 3.612296 2.349414 4.495404 2.348742 4.495830 1.335645 2.588526 2.590043 0.000000 0.9947862 0.3974355 0.3308348 1 -677.879045572 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1576774751. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.36D-14 1.11D-09 XBig12= 6.54D+01 3.76D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.36D-14 1.11D-09 XBig12= 5.44D+00 3.13D-01. 87 vectors produced by pass 2 Test12= 1.36D-14 1.11D-09 XBig12= 1.25D-01 7.88D-02. 87 vectors produced by pass 3 Test12= 1.36D-14 1.11D-09 XBig12= 1.08D-03 5.32D-03. 87 vectors produced by pass 4 Test12= 1.36D-14 1.11D-09 XBig12= 8.01D-06 3.35D-04. 87 vectors produced by pass 5 Test12= 1.36D-14 1.11D-09 XBig12= 4.40D-08 2.25D-05. 82 vectors produced by pass 6 Test12= 1.36D-14 1.11D-09 XBig12= 2.23D-10 1.48D-06. 19 vectors produced by pass 7 Test12= 1.36D-14 1.11D-09 XBig12= 9.28D-13 8.64D-08. 3 vectors produced by pass 8 Test12= 1.36D-14 1.11D-09 XBig12= 4.02D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 626 with 90 vectors. Isotropic polarizability for W= 0.000000 173.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2362.200S Tue Jun 9 20:06:55 2026 -10.39363 -10.38061 -10.37246 -10.36813 -10.36750 -10.32528 -10.32500 -10.32297 -10.32108 -10.31963 -1.32572 -1.17415 -1.08867 -0.97609 -0.90329 -0.88054 -0.86342 -0.85459 -0.84433 -0.77498 -0.73121 -0.70427 -0.69214 -0.67603 -0.64961 -0.64144 -0.62534 -0.61593 -0.60222 -0.58903 -0.57417 -0.57404 -0.55589 -0.54932 -0.54366 -0.53718 -0.52702 -0.51174 -0.50300 -0.48820 -0.48075 -0.46596 -0.46158 -0.44262 -0.42883 -0.40698 -0.38086 -0.35348 -0.33546 -0.07715 0.03592 0.04468 0.09334 0.12289 0.13795 0.14782 0.15769 0.15903 0.16585 0.17435 0.17937 0.18741 0.18988 0.20339 0.20997 0.21480 0.22025 0.22879 0.23892 0.24493 0.25153 0.27135 0.27353 0.27992 0.29867 0.31339 0.33425 0.36117 0.36776 0.37274 0.38320 0.39311 0.41168 0.42210 0.44881 0.46636 0.48796 0.49640 0.51013 0.51773 0.52054 0.52330 0.53362 0.54365 0.54765 0.55288 0.57025 0.57336 0.58820 0.60158 0.60771 0.62197 0.63901 0.64482 0.65272 0.66170 0.66998 0.67716 0.68744 0.69134 0.70209 0.70457 0.70801 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2.63702 2.65324 2.67201 2.68558 2.69989 2.70836 2.71577 2.75936 2.78295 2.80371 2.81777 2.84506 2.86965 2.89332 2.91336 2.92275 2.94949 2.95378 2.96418 2.98627 3.00015 3.01751 3.05534 3.10113 3.15626 3.15877 3.18676 3.20454 3.22565 3.24631 3.25477 3.40187 3.42095 3.58125 3.59305 3.65282 3.97489 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.300316 -0.163329 0.123202 0.128222 0.116019 0.113408 0.121477 0.128238 0.108583 0.122491 0.122848 0.335364 0.108580 0.078580 -0.420140 0.296970 0.067599 0.044702 -0.172951 -0.025161 -0.015854 -0.093521 0.044090 -0.093562 0.043408 0.291179 0.053119 0.051205 -0.214449 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 19 20 21 22 24 26 29 C C C C C C O C C C C C C C F -0.300316 -0.163329 0.367443 0.363123 0.353922 0.522523 -0.420140 0.409271 -0.172951 0.018929 0.027554 -0.040403 -0.042357 0.291179 -0.214449 1.00000 164.846 3.757 176.949 -42.936 -2.611 178.997 143.189 -0.862 155.861 -36.888 -4.257 158.272 -12.2131 -6.3458 -0.0007 0.0006 0.0007 13.2494 21.5015 42.3409 56.5340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0854 40.8978 56.4701 83.3398 129.9405 140.8835 200.3548 240.3391 309.6183 330.0605 337.0960 357.5085 407.4239 432.6690 434.3140 449.8672 489.4536 513.7310 550.8684 601.3674 605.0309 649.5178 711.0221 728.2179 785.8178 793.9799 851.2720 863.4265 869.8834 879.1574 952.8229 964.8461 977.8988 979.8198 1006.9365 1010.6435 1029.2424 1031.2359 1036.2347 1050.3200 1057.0360 1084.8593 1121.2731 1150.7131 1155.1393 1173.9584 1193.1382 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