Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 19-Feb-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 29 29 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(Calcfc,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 299.1675223999998 0 1 AuxInfo=1/0/N:21,17,19,15,16,1,3,14,2,26,27,28,29,10,11,12,13,8,9/E:(2,3)(4,5)(6,7)(11,12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:29nCCCHHHHNSFFFFC3C3C3C3HC3HC3HHHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s2;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s2;s9;s26;s26;s26;/rC:.8591,.7345,-5.7068;1.9831,1.0295,-4.6914;1.6243,2.5227,-4.843;1.0741,.0478,-6.5356;-.0809,.4435,-5.2102;2.4403,3.2412,-4.9932;.9578,2.8717,-4.0376;.906,2.159,-6.0759;-.4335,2.9989,-6.6276;-1.3054,2.7257,-5.2814;-1.0437,1.6742,-7.2924;.2689,3.3667,-8.0199;.1126,4.3674,-5.9971;1.9167,.3997,-3.3271;2.3286,1.1087,-2.193;1.4749,-.9189,-3.1708;2.2979,.515,-.9318;2.6785,2.1397,-2.2928;1.4432,-1.5149,-1.9107;1.1497,-1.4912,-4.0439;1.8544,-.7992,-.7865;2.6205,1.0843,-.0572;1.0929,-2.5442,-1.807;1.827,-1.264,.2013;2.9643,.8308,-5.1494;-1.854,3.8935,-7.2195;-2.7846,3.9584,-6.2963;-1.4805,5.1086,-7.5498;-2.3299,3.2818,-8.2799; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/Properties/PhNSF4CF3_Naddition_SF4CF3H_anti_P.log chk=PhNSF4CF3_Naddition_SF4CF3H_anti_P.chk # opt=(Calcfc,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm de 1/10=4,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 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 1/10=4,18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 14 14 15 15 16 16 17 17 19 19 21 26 26 26 2 4 5 8 3 14 25 6 7 8 9 10 11 12 13 26 15 16 17 18 19 20 21 22 21 23 24 27 28 29 1.5432 1.0976 1.1022 1.4723 1.5431 1.5041 1.1009 1.0976 1.1021 1.4725 1.6746 1.627 1.6028 1.6022 1.6027 1.78 1.3994 1.3995 1.3943 1.0933 1.3943 1.0934 1.3946 1.0923 1.3947 1.0923 1.0921 1.3124 1.3134 1.3134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 14 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 9 9 9 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 26 26 26 26 26 26 4 5 8 5 8 8 3 14 25 14 25 25 6 7 8 7 8 8 3 9 9 10 11 12 13 11 13 26 12 26 13 26 26 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 27 28 29 28 29 29 118.2804 112.0398 87.5201 110.0059 114.1876 113.3012 87.1921 118.9827 109.934 118.9444 109.9419 109.9469 118.2955 112.0436 87.5187 110.0123 114.189 113.2718 92.5548 122.8466 122.8349 94.1179 91.5296 92.9105 91.4934 90.0222 90.0251 86.0934 89.7836 88.4894 89.7983 86.8782 88.4866 120.6595 120.6483 118.6711 120.7211 119.8661 119.4128 120.72 119.863 119.417 120.1615 119.7268 120.1115 120.1623 119.7312 120.1064 119.5639 120.2168 120.2191 110.9041 108.7625 108.8761 109.4394 109.512 109.3215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 A60 A61 A62 A63 8 10 11 8 10 11 9 9 9 9 9 9 26 12 13 26 12 13 10 8 8 10 8 8 -1 -1 -1 -2 -2 -2 180.2113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.0284 183.023 179.9804 179.9934 179.7349 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 14 14 14 25 25 25 1 1 3 3 25 25 2 2 6 6 7 7 1 1 1 1 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 2 2 16 16 2 2 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 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 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 3 14 25 3 14 25 3 14 25 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 15 16 15 16 15 16 1 9 1 9 1 9 10 11 12 13 10 11 12 13 27 28 29 27 28 29 27 28 29 27 28 29 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 133.0055 -105.2088 22.7961 -97.4321 24.3535 152.3585 16.7487 138.5344 -93.4607 -17.5735 -150.0163 -137.6013 89.956 95.4 -37.0428 -133.0078 97.4018 -16.747 105.1723 -24.4181 -138.5668 -22.8062 -152.3966 93.4547 -142.5468 39.1449 -38.5219 143.1698 89.4543 -88.854 17.5748 150.0258 137.6189 -89.9301 -95.3982 37.0527 59.4508 -30.6816 -120.5426 149.5835 -59.2196 -149.352 120.787 30.9131 4.2983 124.696 -116.2623 94.4237 -145.1786 -26.1369 -175.7107 -55.313 63.7287 -85.8302 34.5675 153.6091 -178.4431 1.5909 -0.1018 179.9322 178.4449 -1.5914 0.1034 -179.9328 0.027 -179.8243 179.9932 0.1419 -0.0302 179.8332 -179.9941 -0.1307 0.0479 -179.8055 179.8986 0.0452 -0.0463 179.8071 -179.9092 -0.0558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00652 0.00144 0.00369 0.00424 0.00953 0.01677 0.01819 0.01875 0.02024 0.02191 0.02468 0.02578 0.02737 0.02977 0.03025 0.03079 0.03810 0.04505 0.04618 0.04955 0.05149 0.06044 0.06243 0.06939 0.07859 0.08256 0.08490 0.09613 0.09798 0.10074 0.10954 0.11514 0.11935 0.12208 0.12661 0.13001 0.14899 0.15701 0.17392 0.18227 0.18655 0.19037 0.19253 0.19696 0.19915 0.22543 0.22697 0.23032 0.24174 0.26151 0.29411 0.30123 0.30326 0.31216 0.32888 0.33008 0.33975 0.34024 0.34247 0.34774 0.35041 0.35162 0.36048 0.36273 0.36388 0.36406 0.36423 0.36611 0.37865 0.38409 0.41674 0.43004 0.43076 0.43440 0.43757 0.49121 0.49247 0.52683 0.54574 0.56728 0.64744 1 2 0.00030883 0.00000008 0.00000016 0.00000014 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 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 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 2.91597 2.07405 2.08194 2.78311 2.91606 2.84266 2.08041 2.07405 2.08186 2.78322 3.17794 3.11969 3.07120 3.08300 3.07623 3.64789 2.64469 2.64450 2.63478 2.06615 2.63495 2.06614 2.63554 2.06413 2.63544 2.06409 2.06374 2.47988 2.48402 2.48358 2.06608 1.95475 1.52808 1.92032 1.99216 1.97623 1.52088 2.07611 1.92034 2.07418 1.92034 1.91914 2.06638 1.95437 1.52801 1.92051 1.99210 1.97616 1.61378 2.13507 2.13533 1.63577 1.58669 1.60893 1.58338 1.56442 1.56896 1.55599 1.56971 1.56805 1.57717 1.48258 1.54542 2.10511 2.10669 2.07104 2.10712 2.09172 2.08434 2.10702 2.09195 2.08422 2.09720 2.08967 2.09632 2.09729 2.08967 2.09623 2.08671 2.09820 2.09828 1.94301 1.89357 1.90285 1.90735 1.91086 1.90581 3.19176 3.24469 3.17006 3.12873 3.13575 3.14797 2.32347 -1.83698 0.39856 -1.69700 0.42574 2.66128 0.29462 2.41736 -1.63029 -0.30903 -2.60195 -2.40591 1.58435 1.66203 -0.63090 -2.32341 1.69685 -0.29461 1.83530 -0.42762 -2.41907 -0.39851 -2.66143 1.63030 -2.49535 0.67508 -0.68263 2.48780 1.55174 -1.56101 0.30902 2.60176 2.40619 -1.58425 -1.66159 0.63115 1.02742 -0.53801 -2.10833 2.59720 -1.02250 -2.58794 2.12493 0.54727 0.09215 2.19163 -2.01777 1.65661 -2.52710 -0.45331 -3.05663 -0.95715 1.11664 -1.47718 0.62229 2.69608 -3.11515 0.02749 -0.00181 3.14082 3.11511 -0.02740 0.00180 -3.14071 0.00051 -3.13839 3.14106 0.00217 -0.00048 3.13856 -3.14117 -0.00213 0.00084 -3.13808 3.13972 0.00080 -0.00085 3.13807 -3.13988 -0.00096 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 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00002 -0.00029 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00003 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00000 0.00005 0.00002 -0.00002 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3.07623 3.64758 2.64469 2.64450 2.63478 2.06615 2.63495 2.06614 2.63554 2.06413 2.63544 2.06409 2.06374 2.47989 2.48403 2.48358 2.06608 1.95474 1.52806 1.92032 1.99217 1.97623 1.52088 2.07613 1.92032 2.07421 1.92032 1.91913 2.06638 1.95438 1.52799 1.92052 1.99211 1.97615 1.61378 2.13511 2.13535 1.63578 1.58667 1.60889 1.58337 1.56442 1.56894 1.55604 1.56974 1.56798 1.57717 1.48256 1.54552 2.10512 2.10667 2.07104 2.10712 2.09172 2.08434 2.10702 2.09194 2.08422 2.09720 2.08967 2.09632 2.09728 2.08967 2.09623 2.08671 2.09820 2.09828 1.94302 1.89365 1.90283 1.90733 1.91083 1.90578 3.19182 3.24468 3.17004 3.12882 3.13578 3.14800 2.32353 -1.83688 0.39864 -1.69693 0.42585 2.66137 0.29468 2.41746 -1.63020 -0.30910 -2.60208 -2.40598 1.58423 1.66195 -0.63103 -2.32348 1.69678 -0.29467 1.83521 -0.42772 -2.41917 -0.39860 -2.66153 1.63021 -2.49521 0.67526 -0.68246 2.48801 1.55191 -1.56081 0.30909 2.60189 2.40626 -1.58412 -1.66151 0.63129 1.02746 -0.53797 -2.10832 2.59721 -1.02253 -2.58796 2.12488 0.54722 0.09136 2.19088 -2.01851 1.65581 -2.52785 -0.45406 -3.05739 -0.95787 1.11593 -1.47796 0.62157 2.69536 -3.11510 0.02752 -0.00180 3.14082 3.11506 -0.02743 0.00179 -3.14071 0.00051 -3.13839 3.14107 0.00217 -0.00048 3.13856 -3.14118 -0.00213 0.00083 -3.13809 3.13972 0.00080 -0.00084 3.13808 -3.13988 -0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001604 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.350709e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 14 14 15 15 16 16 17 17 19 19 21 26 26 26 2 4 5 8 3 14 25 6 7 8 9 10 11 12 13 26 15 16 17 18 19 20 21 22 21 23 24 27 28 29 1.5431 1.0975 1.1017 1.4728 1.5431 1.5043 1.1009 1.0975 1.1017 1.4728 1.6817 1.6509 1.6252 1.6315 1.6279 1.9304 1.3995 1.3994 1.3943 1.0934 1.3944 1.0934 1.3947 1.0923 1.3946 1.0923 1.0921 1.3123 1.3145 1.3143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 14 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 9 9 9 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 26 26 26 26 26 26 4 5 8 5 8 8 3 14 25 14 25 25 6 7 8 7 8 8 3 9 9 10 11 12 13 11 13 26 12 26 13 26 26 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 27 28 29 28 29 29 118.3775 111.9986 87.5525 110.0262 114.1425 113.2295 87.1401 118.9525 110.0273 118.8418 110.0274 109.9585 118.3947 111.9774 87.5486 110.0374 114.1391 113.2254 92.4628 122.3306 122.3452 93.7226 90.9106 92.1847 90.7208 89.6344 89.895 89.1518 89.9378 89.8428 90.3652 84.9458 88.5462 120.6139 120.7042 118.6618 120.729 119.8469 119.424 120.7235 119.8597 119.4169 120.1605 119.7292 120.1101 120.1656 119.729 120.1052 119.5595 120.2179 120.2225 111.3264 108.4935 109.0255 109.2828 109.4845 109.1948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 A61 A62 8 10 11 8 10 9 9 9 9 9 26 12 13 26 12 10 8 8 10 8 -1 -1 -1 -2 -2 182.8744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.9073 181.6313 179.2631 179.6653 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 14 14 14 25 25 25 1 1 3 3 25 25 2 2 6 6 7 7 1 1 1 1 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 2 2 16 16 2 2 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 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 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 3 14 25 3 14 25 3 14 25 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 15 16 15 16 15 16 1 9 1 9 1 9 10 11 12 13 10 11 12 13 27 28 29 27 28 29 27 28 29 27 28 29 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 133.1248 -105.2512 22.8358 -97.2308 24.3932 152.4801 16.8803 138.5043 -93.4087 -17.7061 -149.081 -137.8487 90.7764 95.2271 -36.1478 -133.1218 97.2224 -16.8796 105.1551 -24.5007 -138.6027 -22.8328 -152.4886 93.4093 -142.973 38.6793 -39.1119 142.5404 88.9081 -89.4396 17.7055 149.07 137.8647 -90.7709 -95.202 36.1625 58.867 -30.8258 -120.7983 148.8087 -58.5852 -148.278 121.7495 31.3565 5.2801 125.5711 -115.6095 94.9167 -144.7922 -25.9729 -175.1318 -54.8407 63.9786 -84.6364 35.6546 154.474 -178.4847 1.5749 -0.1038 179.9558 178.4825 -1.5698 0.1031 -179.9492 0.0291 -179.8163 179.9698 0.1243 -0.0277 179.826 -179.9757 -0.122 0.0481 -179.7989 179.8929 0.0459 -0.0487 179.7982 -179.9019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.1675223999998 AuxInfo=1/0/N:21,17,19,15,16,1,3,14,2,26,27,28,29,10,11,12,13,8,9/E:(2,3)(4,5)(6,7)(11,12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:29nCCCHHHHNSFFFFC3C3C3C3HC3HC3HHHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s2;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s2;s9;s26;s26;s26;/rC:.8591,.7344,-5.7068;1.9831,1.0295,-4.6914;1.6243,2.5226,-4.843;1.0741,.0478,-6.5356;-.0809,.4435,-5.2102;2.4403,3.2412,-4.9932;.9578,2.8717,-4.0376;.906,2.159,-6.0759;-.4335,2.9989,-6.6276;-1.3054,2.7257,-5.2814;-1.0437,1.6742,-7.2924;.2689,3.3667,-8.0199;.1126,4.3674,-5.9971;1.9167,.3997,-3.3271;2.3286,1.1087,-2.193;1.4749,-.9189,-3.1708;2.2979,.515,-.9318;2.6785,2.1397,-2.2928;1.4432,-1.5149,-1.9107;1.1497,-1.4912,-4.0439;1.8544,-.7992,-.7865;2.6205,1.0843,-.0572;1.0929,-2.5442,-1.807;1.827,-1.264,.2013;2.9643,.8308,-5.1494;-1.854,3.8935,-7.2195;-2.7846,3.9584,-6.2963;-1.4805,5.1086,-7.5498;-2.3299,3.2818,-8.2799; 0.000000 1.543200 0.000000 2.128215 1.543093 0.000000 1.097624 2.278442 3.048405 0.000000 1.102160 2.207424 2.713921 1.802025 0.000000 3.048509 2.278526 1.097636 3.800509 3.772380 0.000000 2.713601 2.207334 1.102105 3.772024 2.889653 1.802060 0.000000 1.472340 2.086296 1.472493 2.167224 2.160174 2.167385 2.159912 0.000000 2.765226 3.669804 2.765205 3.315166 2.943404 3.314964 2.942839 1.674557 0.000000 2.971679 3.746917 2.969227 3.795547 2.590964 3.791938 2.586582 2.417119 1.626973 0.000000 2.649182 4.042603 3.719916 2.775475 2.603349 4.458741 4.004218 2.348695 1.602791 2.284293 0.000000 3.553534 4.413584 3.555624 3.723769 4.069636 3.727192 4.071673 2.375640 1.602205 3.223106 2.261990 0.000000 3.720219 4.042911 2.649587 4.458005 4.006757 2.773838 2.605994 2.347940 1.602746 2.284321 3.204412 2.262249 0.000000 2.625514 1.504135 2.624904 3.335939 2.745585 3.335274 2.744966 3.416473 4.813794 4.428465 5.109994 5.791414 5.111373 0.000000 3.826976 2.523398 3.085049 4.642995 3.918075 3.521507 2.896497 4.266549 5.555887 5.035746 6.139701 6.579779 5.477306 1.399418 0.000000 3.089307 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2.60471 2.67179 2.67865 2.69365 2.71090 2.71806 2.74135 2.80891 2.81479 2.82141 2.88149 2.88634 2.95564 2.95744 2.96171 2.97027 3.01806 3.06235 3.06335 3.07607 3.08108 3.08840 3.09812 3.09834 3.10510 3.10725 3.11385 3.11726 3.11993 3.12266 3.12588 3.13321 3.14741 3.16374 3.17179 3.18565 3.19954 3.20738 3.24215 3.25791 3.27431 3.29796 3.30586 3.30768 3.31292 3.32828 3.34218 3.44143 3.51311 3.53954 3.54493 3.66433 3.67629 3.68841 3.71569 3.79679 3.88960 3.95495 3.96384 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 H H N S F F F F C C C C H C H C H H H H C F F F 0.198147 -0.193272 0.197785 0.067581 0.059705 0.067646 0.059816 -0.506097 1.214710 -0.347378 -0.330907 -0.330718 -0.330571 -0.002748 -0.045202 -0.045052 -0.025550 0.025813 -0.025527 0.025790 -0.026702 0.034064 0.034082 0.034513 0.081294 0.534275 -0.133459 -0.147409 -0.144627 -0.00000 2.1431 -2.0802 2.3946 3.8281 -112.2934 -117.0248 -136.9008 5.5803 -8.7056 17.2643 9.7796 5.0482 -14.8278 5.5803 -8.7056 17.2643 -121.6566 -679.0075 1950.6135 -27.2304 -199.3344 564.6058 9.2133 -354.9162 625.0841 -16.3013 -1880.2958 -4937.5373 -23116.7356 508.5555 -358.8524 484.3487 4623.6765 -579.4004 5476.3685 -1080.1652 -3747.6824 -4745.2347 1409.8605 -139.3937 188.2573 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 0 299.1675223999998 AuxInfo=1/0/N:21,17,19,15,16,1,3,14,2,26,27,28,29,10,11,12,13,8,9/E:(2,3)(4,5)(6,7)(11,12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:29nCCCHHHHNSFFFFC3C3C3C3HC3HC3HHHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s2;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s2;s9;s26;s26;s26;/rC:.8831,.7216,-5.7009;2.0023,1.0206,-4.6816;1.6351,2.5117,-4.8322;1.1019,.0364,-6.5299;-.0571,.4283,-5.2072;2.446,3.237,-4.977;.9617,2.8536,-4.0301;.9254,2.1467,-6.0701;-.4349,2.9777,-6.6058;-1.2943,2.6754,-5.229;-1.036,1.6201,-7.2667;.276,3.3521,-8.0256;.1248,4.3584,-5.9496;1.9324,.3902,-3.3175;2.346,1.098,-2.1832;1.4852,-.9266,-3.161;2.3116,.5052,-.9218;2.6996,2.1278,-2.2834;1.4499,-1.5218,-1.9005;1.1583,-1.4979,-4.034;1.8628,-.8072,-.7763;2.6354,1.0737,-.0471;1.0952,-2.5496,-1.7966;1.8324,-1.2714,.2118;2.9867,.827,-5.1349;-1.9402,3.9722,-7.2927;-2.891,4.0798,-6.3946;-1.5265,5.1726,-7.6329;-2.4092,3.3591,-8.3564; 0.000000 1.543062 0.000000 2.127118 1.543113 0.000000 1.097539 2.279358 3.048516 0.000000 1.101715 2.206449 2.710124 1.801814 0.000000 3.048579 2.279598 1.097537 3.802823 3.769260 0.000000 2.709824 2.206198 1.101675 3.768962 2.881940 1.801903 0.000000 1.472760 2.087096 1.472819 2.166993 2.159334 2.167005 2.159305 0.000000 2.765185 3.670614 2.765427 3.319506 2.932271 3.319679 2.932615 1.681694 0.000000 2.963285 3.729070 2.960658 3.794519 2.565214 3.790675 2.561029 2.431862 1.650868 0.000000 2.634768 4.034072 3.722404 2.760744 2.572921 4.470089 3.998499 2.357172 1.625207 2.309203 0.000000 3.562664 4.427091 3.570892 3.730025 4.074671 3.743898 4.084517 2.387239 1.631452 3.277946 2.301561 0.000000 3.723300 4.034110 2.634300 4.468859 4.003674 2.755335 2.578635 2.355191 1.627869 2.316349 3.252729 2.312022 0.000000 2.625105 1.504272 2.623652 3.336769 2.744174 3.334905 2.741920 3.416992 4.807496 4.391728 5.091140 5.803680 5.093271 0.000000 3.828235 2.523024 3.085606 4.644111 3.920164 3.519936 2.899813 4.269095 5.552063 5.001634 6.127930 6.595388 5.454248 1.399510 0.000000 3.087106 2.524068 3.825893 3.524764 2.898576 4.642840 3.913941 4.268650 5.549534 4.997664 5.449682 6.590470 6.128435 1.399407 2.407425 0.000000 4.992751 3.807542 4.446978 5.756226 4.897152 4.891354 4.122974 5.578658 6.779761 6.022054 7.260014 7.919208 6.701375 2.428320 1.394265 2.783316 0.000000 4.117794 2.731913 2.788763 4.995888 4.363071 2.924047 2.568658 4.181771 5.406551 4.992791 6.248656 6.351881 5.004638 2.162672 1.093362 3.402011 2.153424 0.000000 4.449361 3.808257 4.989825 4.896954 4.124118 5.753465 4.890518 5.578363 6.777739 6.018792 6.696785 7.915167 7.261340 2.428241 2.783191 1.394355 2.410209 3.876512 0.000000 2.789344 2.733903 4.116005 2.930340 2.562053 4.996610 4.355906 4.181268 5.402207 4.985947 4.998729 6.343043 6.247672 2.162709 3.402104 1.093353 3.876627 4.311065 2.153419 0.000000 5.248702 4.314115 5.245765 5.864699 4.984561 5.860165 4.980031 6.134231 7.320415 6.474772 7.511340 8.507126 7.514466 2.810101 2.417237 2.417331 1.394667 3.403791 1.394614 3.403796 0.000000 5.929582 4.677809 5.095683 6.741962 5.856045 5.386943 4.672629 6.352311 7.487906 6.697811 8.117911 8.626425 7.206376 3.414256 2.155812 3.875584 1.092288 2.473071 3.402521 4.968907 2.160240 0.000000 5.097952 4.678871 5.926511 5.393651 4.672067 6.739712 5.848139 6.351906 7.484717 6.692671 7.200710 8.619861 8.118443 3.414163 3.875441 2.155875 3.402479 4.968774 1.092270 2.473025 2.160125 4.308312 0.000000 6.311339 5.406189 6.308173 6.906104 5.985405 6.901093 5.980555 7.208885 8.347165 7.413222 8.515642 9.573633 8.518970 3.902181 3.407946 3.408063 2.161217 4.304895 2.161218 4.304906 1.092084 2.492264 2.492196 0.000000 2.180959 1.100906 2.181004 2.474533 3.070699 2.474859 3.070535 2.620129 4.300770 4.663943 4.621210 4.698950 4.617857 2.146017 3.032548 3.037457 4.279016 3.147311 4.282525 3.155998 4.788727 5.105889 5.111137 5.858602 0.000000 4.590289 5.574312 4.579173 5.032522 4.522575 5.014148 4.507378 3.610867 1.930378 2.521383 2.520008 2.415181 2.493365 6.605190 7.262059 7.266478 8.407499 7.072617 8.411375 7.081037 8.931300 9.046285 9.052827 9.901716 6.230702 0.000000 5.099226 6.019756 5.038314 5.684210 4.772158 5.586017 4.683747 4.290285 2.700195 2.424902 3.201785 3.635856 3.061084 6.807765 7.351972 7.393963 8.354434 7.208788 8.391502 7.285566 8.834375 8.936902 8.998880 9.725713 6.834763 1.312296 0.000000 5.417609 6.196992 4.991967 5.874169 5.527319 5.155781 4.954744 4.196475 2.657817 3.474000 3.604869 2.591847 2.494656 7.311478 7.829242 8.140560 9.030817 7.466493 9.302374 8.040903 9.708708 9.574304 10.028381 10.693303 6.744864 1.314487 2.142264 0.000000 4.984717 6.199563 5.430810 5.167645 4.902957 5.916799 5.507745 4.220962 2.666025 3.389796 2.469278 2.705487 3.634819 7.283786 8.113653 7.779840 9.257675 8.031003 8.966271 7.416261 9.647071 9.985757 9.498662 10.622914 6.775320 1.314253 2.144743 2.142690 0.000000 0.9530001 0.1609249 0.1603015 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2713273824. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 2.10D-14 1.11D-09 XBig12= 1.18D-01 1.04D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.11D-09 XBig12= 7.61D-03 2.21D-02. 84 vectors produced by pass 2 Test12= 2.10D-14 1.11D-09 XBig12= 1.87D-04 2.36D-03. 84 vectors produced by pass 3 Test12= 2.10D-14 1.11D-09 XBig12= 3.29D-06 3.43D-04. 84 vectors produced by pass 4 Test12= 2.10D-14 1.11D-09 XBig12= 3.92D-08 2.33D-05. 84 vectors produced by pass 5 Test12= 2.10D-14 1.11D-09 XBig12= 2.55D-10 2.04D-06. 80 vectors produced by pass 6 Test12= 2.10D-14 1.11D-09 XBig12= 1.45D-12 1.43D-07. 31 vectors produced by pass 7 Test12= 2.10D-14 1.11D-09 XBig12= 6.91D-15 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 615 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 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 1 1 7 16 9 9 9 9 6 6 6 6 1 6 1 6 1 1 1 1 6 9 9 9 -0.000248435 0.000348448 -0.000080230 0.000079738 -0.000080951 0.000084989 -0.000366199 0.000050263 -0.000198569 -0.000025924 -0.000017919 -0.000001656 -0.000045864 0.000117441 -0.000050718 0.000004441 0.000023363 0.000021306 -0.000084981 0.000013457 -0.000082439 0.002852745 -0.001105981 0.000045006 0.027975347 -0.023110846 0.019947467 0.010812899 -0.016988841 0.022954818 0.004229807 -0.021060010 0.001224852 0.009753557 0.001509651 -0.013928088 0.012362772 0.007891114 0.012378590 -0.000009380 0.000021529 -0.000065944 0.000010162 -0.000026146 0.000040170 -0.000002074 -0.000010319 0.000037340 0.000004045 0.000003790 -0.000011501 -0.000009414 -0.000003847 -0.000017128 0.000000567 0.000001474 -0.000003219 -0.000007784 0.000017368 -0.000007457 -0.000004365 -0.000016775 0.000015373 0.000003869 -0.000003893 0.000006970 -0.000006587 -0.000008291 0.000001835 -0.000002178 -0.000006204 0.000005413 0.000036329 -0.000032710 0.000046613 -0.033731701 0.023264005 -0.017371802 -0.015079802 0.012121380 -0.009035586 -0.007561419 0.010035492 -0.006659808 -0.010940170 0.007053958 -0.009296594 0.033731701 0.008758873 7 -1537.46191522 PT10085.600S 2025-02-19T00:54:13.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 13 14 15 16 17 19 21 26 27 28 29 C C C N S F F F F C C C C C C C F F F 0.325432 -0.111979 0.325246 -0.506097 1.214710 -0.347378 -0.330907 -0.330718 -0.330571 -0.002748 -0.019389 -0.019262 0.008514 0.008556 0.007811 0.534275 -0.133459 -0.147409 -0.144627 -0.00000 -24.84925 -24.83749 -24.83551 -14.48798 -10.58703 -10.34973 -10.34968 -10.32682 -10.31870 -10.30923 -10.30921 -10.30884 -10.30877 -10.30692 -8.36642 -6.32369 -6.32295 -6.31548 -1.45477 -1.39497 -1.35546 -1.35446 -1.32566 -1.31092 -1.27585 -1.08552 -0.96395 -0.93785 -0.88104 -0.84512 -0.84336 -0.80104 -0.79518 -0.74581 -0.72927 -0.72843 -0.70683 -0.70198 -0.69893 -0.68760 -0.65636 -0.63963 -0.61506 -0.61377 -0.59831 -0.59568 -0.59291 -0.58655 -0.57513 -0.57378 -0.55701 -0.54518 -0.54143 -0.53828 -0.53258 -0.53184 -0.52729 -0.52363 -0.52090 -0.51519 -0.50569 -0.49308 -0.49199 -0.48293 -0.47904 -0.45437 -0.44573 -0.44202 -0.42789 -0.41873 -0.35569 -0.33954 -0.32986 0.02955 0.05243 0.05255 0.13426 0.13496 0.14512 0.15032 0.17047 0.17212 0.17998 0.19491 0.20399 0.21668 0.22272 0.22897 0.23388 0.24543 0.24576 0.25543 0.26237 0.26813 0.28583 0.30591 0.33576 0.34210 0.36641 0.38190 0.39592 0.39645 0.42900 0.43082 0.47966 0.48621 0.48831 0.51103 0.51215 0.52047 0.53361 0.54026 0.54094 0.55882 0.56047 0.57367 0.57586 0.58090 0.59016 0.62179 0.62682 0.62783 0.63683 0.64856 0.66437 0.68030 0.69750 0.70204 0.71538 0.71684 0.72358 0.72710 0.73490 0.73590 0.74757 0.75322 0.75757 0.76791 0.77976 0.78663 0.80262 0.81385 0.82561 0.83198 0.83400 0.84979 0.87122 0.89181 0.91662 0.91811 0.92203 0.93414 0.95129 0.99024 1.00378 1.02349 1.03582 1.08571 1.09039 1.13522 1.14046 1.15052 1.16179 1.16750 1.19419 1.21085 1.21806 1.22271 1.23484 1.26061 1.27020 1.27469 1.28686 1.31258 1.32220 1.34347 1.35304 1.36057 1.36326 1.36472 1.37158 1.39021 1.39321 1.41065 1.44132 1.45190 1.46975 1.49569 1.52210 1.53435 1.55282 1.57679 1.58842 1.59966 1.60840 1.61391 1.63146 1.66060 1.66957 1.69957 1.71899 1.74738 1.76066 1.77631 1.78353 1.80741 1.80956 1.81778 1.83161 1.83556 1.83976 1.85941 1.86401 1.86837 1.88078 1.88714 1.90957 1.92741 1.93132 1.94863 1.96215 1.96624 1.98836 1.99719 2.00983 2.02612 2.03357 2.04672 2.04922 2.06171 2.06810 2.09169 2.11305 2.11883 2.13864 2.16284 2.18498 2.18547 2.22645 2.22831 2.24016 2.26250 2.27681 2.33489 2.36277 2.37709 2.38436 2.38646 2.41277 2.42535 2.43030 2.46357 2.46852 2.54934 2.55019 2.59145 2.60509 2.66830 2.67885 2.69335 2.71099 2.71738 2.74143 2.80877 2.81488 2.82107 2.88193 2.88504 2.95441 2.95674 2.96218 2.96815 3.01884 3.05681 3.07090 3.07787 3.08162 3.08586 3.08667 3.09706 3.09880 3.10286 3.10608 3.11555 3.12102 3.12249 3.12395 3.12646 3.15109 3.16566 3.17057 3.17876 3.19229 3.20759 3.22904 3.24840 3.25672 3.27338 3.27597 3.28672 3.29474 3.31530 3.33288 3.43541 3.48439 3.50947 3.51886 3.63880 3.64397 3.65860 3.71565 3.78721 3.83378 3.94167 3.94998 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 H H N S F F F F C C C C H C H C H H H H C F F F 0.197882 -0.193944 0.197762 0.067892 0.060543 0.067873 0.060656 -0.505337 1.215930 -0.352361 -0.337616 -0.341637 -0.338869 -0.003202 -0.044846 -0.045054 -0.025564 0.025855 -0.025572 0.025836 -0.026722 0.034056 0.034031 0.034475 0.081414 0.552068 -0.132881 -0.142299 -0.140369 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 111.380 16.082 152.753 7.462 -3.320 158.418 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8448 -1.9296 2.3251 3.5402 -111.6373 -116.2023 -136.2510 4.1467 -6.3100 15.8558 9.7262 5.1612 -14.8875 4.1467 -6.3100 15.8558 -121.3958 -675.8490 1947.6327 -32.9661 -196.6425 559.9624 -8.8985 -343.8995 617.7875 -5.1924 -1934.0218 -4968.4910 -23168.0082 529.8756 -380.3799 484.9897 4612.7910 -468.6287 5418.1762 -1086.0565 -3730.5631 -4702.0963 1396.9244 -103.2831 113.0079 0 -1537.4619152 7.721E-9 7.248E-6 7.2312192,3.8372504,-11.0684696,3.0829827,-4.6912961,11.7884177 C01 [X(C10H10F7N1S1)] 0.7258127 -0.7591667 0.9147681 -0.000001423 0.000001421 -0.000000685 -0.000000567 -0.000000633 -0.000000827 0.000001084 0.000000399 -0.000000151 -0.000002319 0.000001505 -0.000001438 -0.000001190 0.000001409 -0.000000196 0.000000760 -0.000000482 0.000000974 0.000001027 -0.000000872 0.000001266 -0.000000362 -0.000000742 0.000000970 -0.000033484 0.000022241 -0.000002206 0.000006507 -0.000007607 0.000014879 -0.000002894 -0.000001972 0.000003802 0.000003782 -0.000002101 -0.000012384 0.000003445 0.000010745 -0.000000188 -0.000000258 -0.000002014 -0.000001618 0.000000868 -0.000003074 -0.000000884 -0.000000766 -0.000001590 -0.000002611 0.000001214 -0.000004082 -0.000001733 0.000001546 -0.000003223 -0.000000369 -0.000000637 -0.000002775 -0.000002794 -0.000001825 -0.000000641 -0.000002813 0.000000277 -0.000004251 -0.000002662 0.000001982 -0.000005235 -0.000001278 -0.000001365 -0.000002625 -0.000003723 0.000000537 -0.000004931 -0.000002969 -0.000000883 -0.000000829 -0.000002004 0.000028664 -0.000020492 0.000011225 -0.000007748 0.000008437 -0.000005580 -0.000001784 0.000010722 0.000014275 0.000005813 0.000013291 0.000001721 299.1675223999998 AuxInfo=1/0/N:21,17,19,15,16,1,3,14,2,26,27,28,29,10,11,12,13,8,9/E:(2,3)(4,5)(6,7)(11,12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:29nCCCHHHHNSFFFFC3C3C3C3HC3HC3HHHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s2;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s2;s9;s26;s26;s26;/rC:.8831,.7216,-5.7009;2.0023,1.0206,-4.6816;1.6351,2.5117,-4.8322;1.1019,.0364,-6.5299;-.0571,.4283,-5.2072;2.446,3.237,-4.977;.9617,2.8536,-4.0301;.9254,2.1467,-6.0701;-.4349,2.9777,-6.6058;-1.2943,2.6754,-5.229;-1.036,1.6201,-7.2667;.276,3.3521,-8.0256;.1248,4.3584,-5.9496;1.9324,.3902,-3.3175;2.346,1.098,-2.1832;1.4852,-.9266,-3.161;2.3116,.5052,-.9218;2.6996,2.1278,-2.2834;1.4499,-1.5218,-1.9005;1.1583,-1.4979,-4.034;1.8628,-.8072,-.7763;2.6354,1.0737,-.0471;1.0952,-2.5496,-1.7966;1.8324,-1.2714,.2118;2.9867,.827,-5.1349;-1.9402,3.9722,-7.2927;-2.891,4.0798,-6.3946;-1.5265,5.1726,-7.6329;-2.4092,3.3591,-8.3564; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required 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 0 299.1675223999998 AuxInfo=1/0/N:21,17,19,15,16,1,3,14,2,26,27,28,29,10,11,12,13,8,9/E:(2,3)(4,5)(6,7)(11,12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:29nCCCHHHHNSFFFFC3C3C3C3HC3HC3HHHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s2;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s2;s9;s26;s26;s26;/rC:.8831,.7216,-5.7009;2.0023,1.0206,-4.6816;1.6351,2.5117,-4.8322;1.1019,.0364,-6.5299;-.0571,.4283,-5.2072;2.446,3.237,-4.977;.9617,2.8536,-4.0301;.9254,2.1467,-6.0701;-.4349,2.9777,-6.6058;-1.2943,2.6754,-5.229;-1.036,1.6201,-7.2667;.276,3.3521,-8.0256;.1248,4.3584,-5.9496;1.9324,.3902,-3.3175;2.346,1.098,-2.1832;1.4852,-.9266,-3.161;2.3116,.5052,-.9218;2.6996,2.1278,-2.2834;1.4499,-1.5218,-1.9005;1.1583,-1.4979,-4.034;1.8628,-.8072,-.7763;2.6354,1.0737,-.0471;1.0952,-2.5496,-1.7966;1.8324,-1.2714,.2118;2.9867,.827,-5.1349;-1.9402,3.9722,-7.2927;-2.891,4.0798,-6.3946;-1.5265,5.1726,-7.6329;-2.4092,3.3591,-8.3564; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 14 14 15 15 16 16 17 17 19 19 21 26 26 26 2 4 5 8 3 14 25 6 7 8 9 10 11 12 13 26 15 16 17 18 19 20 21 22 21 23 24 27 28 29 1.5431 1.0975 1.1017 1.4728 1.5431 1.5043 1.1009 1.0975 1.1017 1.4728 1.6817 1.6509 1.6252 1.6315 1.6279 1.9304 1.3995 1.3994 1.3943 1.0934 1.3944 1.0934 1.3947 1.0923 1.3946 1.0923 1.0921 1.3123 1.3145 1.3143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 14 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 9 9 9 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 26 26 26 26 26 26 4 5 8 5 8 8 3 14 25 14 25 25 6 7 8 7 8 8 3 9 9 10 11 12 13 11 13 26 12 26 13 26 26 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 27 28 29 28 29 29 118.3775 111.9986 87.5525 110.0262 114.1425 113.2295 87.1401 118.9525 110.0273 118.8418 110.0274 109.9585 118.3947 111.9774 87.5486 110.0374 114.1391 113.2254 92.4628 122.3306 122.3452 93.7226 90.9106 92.1847 90.7208 89.6344 89.895 89.1518 89.9378 89.8428 90.3652 84.9458 88.5462 120.6139 120.7042 118.6618 120.729 119.8469 119.424 120.7235 119.8597 119.4169 120.1605 119.7292 120.1101 120.1656 119.729 120.1052 119.5595 120.2179 120.2225 111.3264 108.4935 109.0255 109.2828 109.4845 109.1948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 A60 A61 A62 A63 8 10 11 8 10 11 9 9 9 9 9 9 26 12 13 26 12 13 10 8 8 10 8 8 -1 -1 -1 -2 -2 -2 182.8744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.9073 181.6313 179.2631 179.6653 180.3655 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 14 14 14 25 25 25 1 1 3 3 25 25 2 2 6 6 7 7 1 1 1 1 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 2 2 16 16 2 2 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 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 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 3 14 25 3 14 25 3 14 25 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 15 16 15 16 15 16 1 9 1 9 1 9 10 11 12 13 10 11 12 13 27 28 29 27 28 29 27 28 29 27 28 29 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 133.1248 -105.2512 22.8358 -97.2308 24.3932 152.4801 16.8803 138.5043 -93.4087 -17.7061 -149.081 -137.8487 90.7764 95.2271 -36.1478 -133.1218 97.2224 -16.8796 105.1551 -24.5007 -138.6027 -22.8328 -152.4886 93.4093 -142.973 38.6793 -39.1119 142.5404 88.9081 -89.4396 17.7055 149.07 137.8647 -90.7709 -95.202 36.1625 58.867 -30.8258 -120.7983 148.8087 -58.5852 -148.278 121.7495 31.3565 5.2801 125.5711 -115.6095 94.9167 -144.7922 -25.9729 -175.1318 -54.8407 63.9786 -84.6364 35.6546 154.474 -178.4847 1.5749 -0.1038 179.9558 178.4825 -1.5698 0.1031 -179.9492 0.0291 -179.8163 179.9698 0.1243 -0.0277 179.826 -179.9757 -0.122 0.0481 -179.7989 179.8929 0.0459 -0.0487 179.7982 -179.9019 -0.0549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00147 0.00369 0.00460 0.01020 0.01679 0.01819 0.01875 0.02011 0.02192 0.02468 0.02579 0.02738 0.02977 0.03040 0.03084 0.03796 0.04493 0.04604 0.04953 0.05152 0.06027 0.06222 0.06916 0.07563 0.07733 0.08461 0.09385 0.09738 0.09771 0.10954 0.11514 0.11934 0.12208 0.12661 0.12893 0.14267 0.14754 0.15708 0.16194 0.17869 0.18250 0.19252 0.19680 0.19914 0.20426 0.22138 0.22664 0.23917 0.24497 0.27500 0.27726 0.29408 0.30021 0.30148 0.31164 0.31605 0.31711 0.32948 0.34035 0.34114 0.34269 0.35035 0.35178 0.36049 0.36275 0.36403 0.36406 0.36608 0.37245 0.39991 0.40191 0.42114 0.42666 0.43004 0.43448 0.47584 0.49116 0.49246 0.52680 0.61774 Angle between quadratic step and forces= 73.96 degrees. 1 2 3 0.00410253 0.00002424 0.00000000 0.00002328 0.00000014 0.00000014 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 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 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 2.91597 2.07405 2.08194 2.78311 2.91606 2.84266 2.08041 2.07405 2.08186 2.78322 3.17794 3.11969 3.07120 3.08300 3.07623 3.64789 2.64469 2.64450 2.63478 2.06615 2.63495 2.06614 2.63554 2.06413 2.63544 2.06409 2.06374 2.47988 2.48402 2.48358 2.06608 1.95475 1.52808 1.92032 1.99216 1.97623 1.52088 2.07611 1.92034 2.07418 1.92034 1.91914 2.06638 1.95437 1.52801 1.92051 1.99210 1.97616 1.61378 2.13507 2.13533 1.63577 1.58669 1.60893 1.58338 1.56442 1.56896 1.55599 1.56971 1.56805 1.57717 1.48258 1.54542 2.10511 2.10669 2.07104 2.10712 2.09172 2.08434 2.10702 2.09195 2.08422 2.09720 2.08967 2.09632 2.09729 2.08967 2.09623 2.08671 2.09820 2.09828 1.94301 1.89357 1.90285 1.90735 1.91086 1.90581 3.19176 3.24469 3.17006 3.12873 3.13575 3.14797 2.32347 -1.83698 0.39856 -1.69700 0.42574 2.66128 0.29462 2.41736 -1.63029 -0.30903 -2.60195 -2.40591 1.58435 1.66203 -0.63090 -2.32341 1.69685 -0.29461 1.83530 -0.42762 -2.41907 -0.39851 -2.66143 1.63030 -2.49535 0.67508 -0.68263 2.48780 1.55174 -1.56101 0.30902 2.60176 2.40619 -1.58425 -1.66159 0.63115 1.02742 -0.53801 -2.10833 2.59720 -1.02250 -2.58794 2.12493 0.54727 0.09215 2.19163 -2.01777 1.65661 -2.52710 -0.45331 -3.05663 -0.95715 1.11664 -1.47718 0.62229 2.69608 -3.11515 0.02749 -0.00181 3.14082 3.11511 -0.02740 0.00180 -3.14071 0.00051 -3.13839 3.14106 0.00217 -0.00048 3.13856 -3.14117 -0.00213 0.00084 -3.13808 3.13972 0.00080 -0.00085 3.13807 -3.13988 -0.00096 -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 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00010 0.00036 0.00021 -0.00040 -0.00017 -0.00002 0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00009 -0.00001 0.00010 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00000 0.00009 -0.00003 0.00007 -0.00021 -0.00001 0.00011 0.00027 -0.00040 0.00047 0.00056 -0.00158 -0.00042 -0.00056 0.00170 0.00013 -0.00013 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00045 0.00048 -0.00087 0.00025 -0.00023 -0.00008 0.00055 0.00007 -0.00010 0.00179 0.00081 0.00013 0.00003 0.00012 0.00003 0.00001 0.00010 0.00001 0.00003 0.00012 0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00007 -0.00008 -0.00005 -0.00007 -0.00003 0.00002 0.00001 0.00005 -0.00007 -0.00009 -0.00005 0.00149 0.00149 0.00149 0.00150 0.00158 0.00159 0.00004 0.00014 0.00005 0.00015 0.00003 0.00013 0.00014 -0.00012 -0.00067 -0.00025 0.00008 -0.00018 -0.00074 -0.00031 -0.01438 -0.01348 -0.01380 -0.01408 -0.01319 -0.01350 -0.01337 -0.01248 -0.01280 -0.01394 -0.01304 -0.01336 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00000 0.00001 -0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00010 0.00036 0.00021 -0.00040 -0.00017 -0.00002 0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00009 -0.00001 0.00010 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00000 0.00009 -0.00003 0.00007 -0.00021 -0.00001 0.00011 0.00027 -0.00040 0.00047 0.00056 -0.00158 -0.00042 -0.00056 0.00170 0.00013 -0.00013 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00045 0.00048 -0.00087 0.00025 -0.00023 -0.00008 0.00055 0.00007 -0.00010 0.00179 0.00081 0.00013 0.00003 0.00012 0.00003 0.00001 0.00010 0.00001 0.00003 0.00012 0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00007 -0.00008 -0.00005 -0.00007 -0.00003 0.00002 0.00001 0.00005 -0.00007 -0.00009 -0.00005 0.00149 0.00149 0.00149 0.00150 0.00158 0.00159 0.00004 0.00014 0.00005 0.00015 0.00003 0.00013 0.00014 -0.00012 -0.00067 -0.00025 0.00008 -0.00018 -0.00073 -0.00031 -0.01438 -0.01348 -0.01380 -0.01408 -0.01319 -0.01350 -0.01337 -0.01248 -0.01280 -0.01394 -0.01304 -0.01336 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 2.91599 2.07405 2.08195 2.78309 2.91603 2.84266 2.08041 2.07405 2.08187 2.78323 3.17793 3.11959 3.07156 3.08321 3.07582 3.64771 2.64467 2.64452 2.63480 2.06615 2.63493 2.06614 2.63553 2.06413 2.63545 2.06409 2.06374 2.47986 2.48402 2.48360 2.06608 1.95471 1.52806 1.92032 1.99216 1.97626 1.52088 2.07602 1.92033 2.07428 1.92034 1.91914 2.06638 1.95439 1.52800 1.92051 1.99213 1.97612 1.61378 2.13516 2.13529 1.63584 1.58648 1.60892 1.58349 1.56469 1.56856 1.55647 1.57027 1.56647 1.57675 1.48202 1.54712 2.10524 2.10655 2.07104 2.10711 2.09175 2.08433 2.10703 2.09192 2.08423 2.09720 2.08966 2.09632 2.09728 2.08967 2.09623 2.08671 2.09820 2.09827 1.94347 1.89405 1.90198 1.90759 1.91063 1.90573 3.19231 3.24476 3.16996 3.13052 3.13657 3.14811 2.32349 -1.83686 0.39859 -1.69699 0.42584 2.66129 0.29465 2.41748 -1.63025 -0.30906 -2.60200 -2.40594 1.58430 1.66196 -0.63098 -2.32347 1.69678 -0.29464 1.83533 -0.42761 -2.41903 -0.39858 -2.66151 1.63026 -2.49386 0.67658 -0.68114 2.48930 1.55332 -1.55943 0.30906 2.60190 2.40624 -1.58410 -1.66156 0.63129 1.02757 -0.53813 -2.10900 2.59695 -1.02242 -2.58812 2.12419 0.54696 0.07778 2.17815 -2.03156 1.64253 -2.54029 -0.46681 -3.07000 -0.96963 1.10384 -1.49112 0.60925 2.68272 -3.11514 0.02749 -0.00181 3.14082 3.11510 -0.02741 0.00180 -3.14071 0.00051 -3.13838 3.14107 0.00218 -0.00049 3.13856 -3.14117 -0.00212 0.00084 -3.13808 3.13972 0.00080 -0.00085 3.13807 -3.13988 -0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.024843 0.004103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.713943e-07 def2SVP (5D, 7F) 29 29 29 1.00e+00 60 F 0.000000 1.543062 0.000000 2.127118 1.543113 0.000000 1.097539 2.279358 3.048516 0.000000 1.101715 2.206449 2.710124 1.801814 0.000000 3.048579 2.279598 1.097537 3.802823 3.769260 0.000000 2.709824 2.206198 1.101675 3.768962 2.881940 1.801903 0.000000 1.472760 2.087096 1.472819 2.166993 2.159334 2.167005 2.159305 0.000000 2.765185 3.670614 2.765427 3.319506 2.932271 3.319679 2.932615 1.681694 0.000000 2.963285 3.729070 2.960658 3.794519 2.565214 3.790675 2.561029 2.431862 1.650868 0.000000 2.634768 4.034072 3.722404 2.760744 2.572921 4.470089 3.998499 2.357172 1.625207 2.309203 0.000000 3.562664 4.427091 3.570892 3.730025 4.074671 3.743898 4.084517 2.387239 1.631452 3.277946 2.301561 0.000000 3.723300 4.034110 2.634300 4.468859 4.003674 2.755335 2.578635 2.355191 1.627869 2.316349 3.252729 2.312022 0.000000 2.625105 1.504272 2.623652 3.336769 2.744174 3.334905 2.741920 3.416992 4.807496 4.391728 5.091140 5.803680 5.093271 0.000000 3.828235 2.523024 3.085606 4.644111 3.920164 3.519936 2.899813 4.269095 5.552063 5.001634 6.127930 6.595388 5.454248 1.399510 0.000000 3.087106 2.524068 3.825893 3.524764 2.898576 4.642840 3.913941 4.268650 5.549534 4.997664 5.449682 6.590470 6.128435 1.399407 2.407425 0.000000 4.992751 3.807542 4.446978 5.756226 4.897152 4.891354 4.122974 5.578658 6.779761 6.022054 7.260014 7.919208 6.701375 2.428320 1.394265 2.783316 0.000000 4.117794 2.731913 2.788763 4.995888 4.363071 2.924047 2.568658 4.181771 5.406551 4.992791 6.248656 6.351881 5.004638 2.162672 1.093362 3.402011 2.153424 0.000000 4.449361 3.808257 4.989825 4.896954 4.124118 5.753465 4.890518 5.578363 6.777739 6.018792 6.696785 7.915167 7.261340 2.428241 2.783191 1.394355 2.410209 3.876512 0.000000 2.789344 2.733903 4.116005 2.930340 2.562053 4.996610 4.355906 4.181268 5.402207 4.985947 4.998729 6.343043 6.247672 2.162709 3.402104 1.093353 3.876627 4.311065 2.153419 0.000000 5.248702 4.314115 5.245765 5.864699 4.984561 5.860165 4.980031 6.134231 7.320415 6.474772 7.511340 8.507126 7.514466 2.810101 2.417237 2.417331 1.394667 3.403791 1.394614 3.403796 0.000000 5.929582 4.677809 5.095683 6.741962 5.856045 5.386943 4.672629 6.352311 7.487906 6.697811 8.117911 8.626425 7.206376 3.414256 2.155812 3.875584 1.092288 2.473071 3.402521 4.968907 2.160240 0.000000 5.097952 4.678871 5.926511 5.393651 4.672067 6.739712 5.848139 6.351906 7.484717 6.692671 7.200710 8.619861 8.118443 3.414163 3.875441 2.155875 3.402479 4.968774 1.092270 2.473025 2.160125 4.308312 0.000000 6.311339 5.406189 6.308173 6.906104 5.985405 6.901093 5.980555 7.208885 8.347165 7.413222 8.515642 9.573633 8.518970 3.902181 3.407946 3.408063 2.161217 4.304895 2.161218 4.304906 1.092084 2.492264 2.492196 0.000000 2.180959 1.100906 2.181004 2.474533 3.070699 2.474859 3.070535 2.620129 4.300770 4.663943 4.621210 4.698950 4.617857 2.146017 3.032548 3.037457 4.279016 3.147311 4.282525 3.155998 4.788727 5.105889 5.111137 5.858602 0.000000 4.590289 5.574312 4.579173 5.032522 4.522575 5.014148 4.507378 3.610867 1.930378 2.521383 2.520008 2.415181 2.493365 6.605190 7.262059 7.266478 8.407499 7.072617 8.411375 7.081037 8.931300 9.046285 9.052827 9.901716 6.230702 0.000000 5.099226 6.019756 5.038314 5.684210 4.772158 5.586017 4.683747 4.290285 2.700195 2.424902 3.201785 3.635856 3.061084 6.807765 7.351972 7.393963 8.354434 7.208788 8.391502 7.285566 8.834375 8.936902 8.998880 9.725713 6.834763 1.312296 0.000000 5.417609 6.196992 4.991967 5.874169 5.527319 5.155781 4.954744 4.196475 2.657817 3.474000 3.604869 2.591847 2.494656 7.311478 7.829242 8.140560 9.030817 7.466493 9.302374 8.040903 9.708708 9.574304 10.028381 10.693303 6.744864 1.314487 2.142264 0.000000 4.984717 6.199563 5.430810 5.167645 4.902957 5.916799 5.507745 4.220962 2.666025 3.389796 2.469278 2.705487 3.634819 7.283786 8.113653 7.779840 9.257675 8.031003 8.966271 7.416261 9.647071 9.985757 9.498662 10.622914 6.775320 1.314253 2.144743 2.142690 0.000000 0.9530001 0.1609249 0.1603015 1 -1537.46191522 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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=2713273824. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.10D-14 1.11D-09 XBig12= 6.40D+01 3.80D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.10D-14 1.11D-09 XBig12= 6.12D+00 3.04D-01. 87 vectors produced by pass 2 Test12= 2.10D-14 1.11D-09 XBig12= 1.58D-01 6.17D-02. 87 vectors produced by pass 3 Test12= 2.10D-14 1.11D-09 XBig12= 2.51D-03 5.58D-03. 87 vectors produced by pass 4 Test12= 2.10D-14 1.11D-09 XBig12= 2.96D-05 6.21D-04. 87 vectors produced by pass 5 Test12= 2.10D-14 1.11D-09 XBig12= 1.65D-07 4.14D-05. 83 vectors produced by pass 6 Test12= 2.10D-14 1.11D-09 XBig12= 8.53D-10 3.34D-06. 34 vectors produced by pass 7 Test12= 2.10D-14 1.11D-09 XBig12= 4.07D-12 2.64D-07. 3 vectors produced by pass 8 Test12= 2.10D-14 1.11D-09 XBig12= 1.72D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 642 with 90 vectors. Isotropic polarizability for W= 0.000000 150.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4885.300S 2025-02-19T00:55:53.000 -24.84925 -24.83749 -24.83551 -14.48798 -10.58703 -10.34972 -10.34968 -10.32682 -10.31870 -10.30923 -10.30921 -10.30884 -10.30877 -10.30692 -8.36642 -6.32369 -6.32295 -6.31548 -1.45477 -1.39497 -1.35546 -1.35446 -1.32566 -1.31092 -1.27585 -1.08552 -0.96395 -0.93785 -0.88104 -0.84512 -0.84336 -0.80104 -0.79518 -0.74581 -0.72927 -0.72843 -0.70683 -0.70198 -0.69893 -0.68760 -0.65636 -0.63963 -0.61506 -0.61377 -0.59831 -0.59568 -0.59291 -0.58655 -0.57513 -0.57378 -0.55701 -0.54518 -0.54143 -0.53828 -0.53258 -0.53184 -0.52729 -0.52363 -0.52090 -0.51519 -0.50569 -0.49308 -0.49199 -0.48293 -0.47904 -0.45437 -0.44573 -0.44202 -0.42789 -0.41873 -0.35569 -0.33954 -0.32986 0.02955 0.05243 0.05255 0.13426 0.13496 0.14512 0.15032 0.17047 0.17212 0.17998 0.19491 0.20399 0.21668 0.22272 0.22897 0.23388 0.24543 0.24576 0.25543 0.26237 0.26813 0.28583 0.30591 0.33576 0.34210 0.36641 0.38190 0.39592 0.39645 0.42900 0.43082 0.47966 0.48621 0.48831 0.51103 0.51215 0.52047 0.53361 0.54026 0.54094 0.55882 0.56047 0.57367 0.57586 0.58090 0.59016 0.62179 0.62682 0.62783 0.63683 0.64856 0.66437 0.68030 0.69750 0.70204 0.71538 0.71684 0.72358 0.72710 0.73490 0.73590 0.74757 0.75322 0.75757 0.76791 0.77976 0.78663 0.80262 0.81385 0.82561 0.83198 0.83400 0.84979 0.87122 0.89181 0.91662 0.91811 0.92203 0.93414 0.95129 0.99024 1.00378 1.02349 1.03582 1.08571 1.09039 1.13522 1.14046 1.15052 1.16179 1.16750 1.19419 1.21085 1.21806 1.22271 1.23484 1.26061 1.27020 1.27469 1.28686 1.31258 1.32220 1.34347 1.35304 1.36057 1.36326 1.36472 1.37158 1.39021 1.39321 1.41065 1.44132 1.45190 1.46975 1.49569 1.52210 1.53435 1.55282 1.57679 1.58842 1.59966 1.60840 1.61391 1.63146 1.66060 1.66957 1.69957 1.71899 1.74738 1.76066 1.77631 1.78353 1.80741 1.80956 1.81778 1.83161 1.83556 1.83976 1.85941 1.86401 1.86837 1.88078 1.88714 1.90957 1.92741 1.93132 1.94863 1.96215 1.96624 1.98836 1.99719 2.00983 2.02612 2.03357 2.04672 2.04922 2.06171 2.06810 2.09169 2.11305 2.11883 2.13864 2.16284 2.18498 2.18547 2.22645 2.22831 2.24016 2.26250 2.27681 2.33489 2.36277 2.37709 2.38436 2.38646 2.41277 2.42535 2.43030 2.46357 2.46852 2.54934 2.55019 2.59145 2.60509 2.66830 2.67885 2.69335 2.71099 2.71738 2.74143 2.80877 2.81488 2.82107 2.88193 2.88504 2.95441 2.95674 2.96218 2.96815 3.01884 3.05681 3.07090 3.07787 3.08162 3.08586 3.08667 3.09706 3.09880 3.10286 3.10608 3.11555 3.12102 3.12249 3.12395 3.12646 3.15109 3.16566 3.17057 3.17876 3.19229 3.20759 3.22904 3.24840 3.25672 3.27338 3.27597 3.28672 3.29474 3.31530 3.33288 3.43541 3.48439 3.50947 3.51886 3.63880 3.64397 3.65860 3.71565 3.78721 3.83378 3.94167 3.94998 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 H H N S F F F F C C C C H C H C H H H H C F F F 0.197882 -0.193944 0.197762 0.067892 0.060543 0.067873 0.060656 -0.505336 1.215931 -0.352361 -0.337616 -0.341637 -0.338869 -0.003202 -0.044846 -0.045054 -0.025565 0.025855 -0.025572 0.025836 -0.026722 0.034056 0.034031 0.034475 0.081414 0.552068 -0.132881 -0.142299 -0.140369 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 13 14 15 16 17 19 21 26 27 28 29 C C C N S F F F F C C C C C C C F F F 0.326317 -0.112530 0.326291 -0.505336 1.215931 -0.352361 -0.337616 -0.341637 -0.338869 -0.003202 -0.018992 -0.019217 0.008492 0.008459 0.007752 0.552068 -0.132881 -0.142299 -0.140369 0.00000 115.372 7.374 161.319 20.105 -17.728 174.918 114.786 14.958 155.263 8.377 -4.064 160.737 -6.9657 0.0024 0.0026 0.0027 4.6996 6.6362 18.3020 29.0598 32.5087 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 17.9171 28.9621 32.4811 46.3245 116.2060 130.0590 152.4385 183.9629 233.9482 277.4300 281.6456 304.4681 319.6642 335.4460 373.7415 387.3146 409.0379 419.6291 421.2704 436.2557 445.0461 488.6360 523.9980 525.5472 579.9679 582.6653 591.5374 594.0113 633.7312 634.1804 691.4006 727.0960 740.3400 784.8202 813.0008 842.0693 875.4521 880.9961 902.2352 910.0057 950.2990 987.8122 1016.9689 1020.3845 1040.8057 1045.6124 1062.8004 1107.7764 1115.9221 1145.8647 1152.0337 1173.8890 1178.7930 1182.6482 1199.9897 1211.3283 1245.7158 1265.5139 1301.9954 1303.9876 1312.5220 1322.3693 1338.8301 1367.9179 1407.6030 1483.9577 1491.6192 1506.0844 1550.3328 1671.9572 1700.2811 3075.4619 3079.8560 3098.9773 3165.5686 3167.7285 3195.5846 3197.3749 3209.0288 3217.6243 3228.0979 11.4036 4.6921 6.8484 7.7893 7.4853 4.1558 3.8379 4.6528 4.5650 8.2519 7.7373 17.8429 17.3926 7.6010 17.7594 11.2543 10.7706 2.8754 3.6844 13.8384 5.2733 4.7702 6.9699 5.8555 13.9110 16.7045 12.9149 3.0713 18.6418 6.3930 9.8391 1.6558 5.2868 1.8992 10.2426 24.2671 1.2560 21.9148 4.8618 1.1909 1.4068 2.5379 1.3781 5.5102 1.3320 3.4008 2.0169 2.0031 1.4936 5.4307 1.1445 1.0990 9.8764 4.7943 1.1106 1.2610 1.5711 1.3019 1.4308 10.3426 13.1248 1.5351 1.6097 3.6585 2.1904 1.0963 2.4156 1.1373 2.6872 6.3271 6.3261 1.0601 1.0634 1.0863 1.1090 1.1114 1.0883 1.0902 1.0916 1.0965 1.1010 0.0022 0.0023 0.0043 0.0098 0.0596 0.0414 0.0525 0.0928 0.1472 0.3742 0.3616 0.9745 1.0471 0.5039 1.4616 0.9947 1.0617 0.2983 0.3852 1.5517 0.6154 0.6711 1.1276 0.9529 2.7569 3.3414 2.6626 0.6385 4.4111 1.5149 2.7712 0.5157 1.7073 0.6892 3.9888 10.1383 0.5672 10.0216 2.3318 0.5811 0.7485 1.4591 0.8397 3.3802 0.8502 2.1906 1.3422 1.4483 1.0959 4.2012 0.8949 0.8923 8.0858 3.9508 0.9422 1.0901 1.4365 1.2284 1.4291 10.3616 13.3216 1.5816 1.7000 4.0334 2.5570 1.4224 3.1666 1.5200 3.8054 10.4210 10.7752 5.9077 5.9430 6.1468 6.5476 6.5707 6.5481 6.5665 6.6232 6.6884 6.7600 0.0108 0.0158 0.0439 0.0596 0.3357 0.0577 0.5291 2.7878 3.5816 3.8900 1.4182 1.1167 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