Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 13-Oct-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 23 23 59 59 245 (5D, 7F) def2SVP 63 63 C1[X(C7H9F3O3S)] C1[X(C7H9F3O3S)] RPBE1PBE def2SVP FOpt # opt freq scrf=(solvent=dmso) def2svp em=gd3bj pbe1pbe 221.13330959999996 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;19;20;21;22;15;17;18;16;7;8;9;10;11;12;13;14;23/rA:23nC0C0C0C0C0C0H0H0H0H0H0H0H0H0O0S0O0O0C0F0F0F0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8896,1.6019,-.2929;-1.5141,1.0504,-.7404;-1.2516,-.2744,-.8441;-2.2332,-1.309,-.2714;-3.1138,-.6498,.8202;-3.8586,.4639,.1038;-.7238,1.7435,-.9402;-2.6934,2.2471,.5378;-2.8691,-1.6646,-1.055;-1.6847,-2.1285,.1437;-3.8023,-1.375,1.2009;-2.5342,-.2644,1.6329;-4.2821,.0203,-.773;-4.6359,.8831,.7079;-.0335,-.7118,-1.4521;1.1598,-.8249,-.2892;2.4117,-1.2744,-.914;.7512,-1.7915,.7396;1.4103,.7698,.461;1.7856,1.6577,-.4841;2.3749,.6784,1.401;.2602,1.1827,1.0349;-3.3678,2.1522,-1.0761; /home/william/g16/g16 Output=/home/william/Working/P15_Pd/SmallMols/R2_CyclohexeneOTf.log # opt freq scrf=(solvent=dmso) def2svp em=gd3bj pbe1pbe 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=21,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=21,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 15 16 16 16 19 19 19 2 6 8 23 3 7 4 15 5 9 10 6 11 12 13 14 16 17 18 19 20 21 22 1.548 1.5464 1.07 1.07 1.3546 1.07 1.5368 1.43 1.5497 1.07 1.07 1.5193 1.07 1.07 1.07 1.07 1.67 1.4696 1.4696 1.78 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 6 6 8 1 1 3 2 2 4 3 3 3 5 5 9 4 4 4 6 6 11 1 1 1 5 5 13 3 15 15 15 17 17 18 16 16 16 20 20 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 16 16 16 16 16 16 19 19 19 19 19 19 6 8 23 8 23 23 3 7 7 4 15 15 5 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 16 17 18 19 18 19 19 20 21 22 21 22 22 111.6399 106.0418 111.6395 111.0676 106.6296 109.882 122.8708 118.6525 118.4327 120.4065 119.7871 119.7762 109.8195 109.3 109.4397 108.6338 110.1063 109.5232 104.9612 109.1453 112.3639 110.4319 111.079 108.8116 110.6846 110.059 108.1658 106.0538 112.1523 109.7189 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 8 8 23 23 2 2 2 8 8 8 23 23 23 1 1 7 7 2 2 2 15 15 15 2 4 3 3 3 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 3 3 3 15 15 15 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 19 19 19 19 19 19 19 19 19 3 7 3 7 3 7 5 13 14 5 13 14 5 13 14 4 15 4 15 5 9 10 5 9 10 16 16 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 17 18 19 20 21 22 20 21 22 20 21 22 3.9653 -173.5831 125.061 -52.4874 -115.2847 67.1669 37.4173 -79.4898 160.6525 -80.709 162.3839 42.5263 159.5944 42.6873 -77.1703 -11.3879 170.6154 166.1656 -11.831 -22.1179 96.965 -143.0952 155.879 -85.0381 34.9017 89.0047 -89.0047 60.7845 179.1614 -60.0459 -58.7066 59.6703 -179.537 -178.6406 -60.2637 60.5291 -69.6083 49.7419 169.493 172.8876 -67.7622 51.9889 52.0655 171.4157 -68.8331 -180.0 60.0 -60.0 -60.0 -180.0 60.0 60.0 -60.0 180.0 180.0 60.0 -60.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 259 A 245 A 425 259 1208.9590732512 23 1.00e+00 60 F Berny optimization. local minimum Step number 26 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00287 0.00288 0.00576 0.01002 0.01315 0.01743 0.02418 0.02959 0.03309 0.04168 0.04335 0.04894 0.05155 0.05532 0.05797 0.07410 0.07775 0.08153 0.08654 0.09030 0.09169 0.09252 0.09509 0.09840 0.11190 0.11523 0.12288 0.15373 0.17278 0.18541 0.19340 0.19454 0.20689 0.23186 0.24732 0.24961 0.25651 0.26519 0.27084 0.27226 0.28052 0.29667 0.29718 0.30901 0.31668 0.36268 0.36987 0.37218 0.37231 0.37237 0.37246 0.37275 0.37354 0.37703 0.38667 0.44842 0.53584 0.53971 0.54814 0.60444 0.85853 0.87939 -1.83418773e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.82896 2.88308 2.08985 2.08277 2.52014 2.06608 2.81790 2.67096 2.88384 2.08862 2.08020 2.87963 2.07883 2.08549 2.08602 2.07958 3.03727 2.72422 2.73383 3.52257 2.48952 2.48894 2.48996 1.95896 1.89512 1.90646 1.92899 1.93235 1.83765 2.12390 2.07860 2.08063 2.19994 2.06710 2.01262 1.92808 1.89733 1.90675 1.93981 1.93515 1.85486 1.94221 1.91438 1.90138 1.93459 1.90659 1.86268 1.94177 1.90532 1.91910 1.90427 1.93044 1.86098 2.09976 1.85197 1.94587 1.75344 2.14726 1.86133 1.86253 1.91643 1.88396 1.91410 1.91632 1.91627 1.91651 -0.25958 2.87087 1.87817 -1.27456 -2.40964 0.72081 0.77562 -1.32692 2.92040 -1.34283 2.83781 0.80195 2.91106 0.80852 -1.22734 -0.00051 3.04651 -3.13094 -0.08393 -0.26002 1.87281 -2.39324 2.97357 -1.17679 0.84035 1.78961 -1.43655 0.77086 2.91795 -1.33226 -1.33681 0.81027 2.84324 2.88732 -1.24878 0.78420 -1.06054 1.04262 3.08439 3.08719 -1.09283 0.94893 1.03951 -3.14051 -1.09875 2.81943 0.43985 -1.52838 -0.76079 -2.84940 1.34629 1.16731 -0.92131 -3.00880 -2.79213 1.40244 -0.68506 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00008 0.00003 0.00001 0.00011 0.00003 0.00004 0.00002 -0.00001 0.00002 -0.00009 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00012 -0.00002 -0.00002 0.00137 0.00017 0.00000 -0.00036 0.00008 -0.00014 -0.00005 0.00008 0.00010 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0.00000 0.00000 0.00009 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00007 -0.00001 0.00003 -0.00003 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00013 -0.00011 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00080 0.00085 0.00085 0.00106 0.00107 0.00108 0.00106 0.00106 0.00108 0.00104 0.00105 0.00106 2.82896 2.88308 2.08985 2.08277 2.52014 2.06607 2.81790 2.67097 2.88385 2.08862 2.08020 2.87963 2.07883 2.08549 2.08602 2.07958 3.03726 2.72422 2.73383 3.52265 2.48953 2.48893 2.48994 1.95896 1.89512 1.90646 1.92899 1.93236 1.83765 2.12391 2.07860 2.08063 2.19995 2.06708 2.01264 1.92807 1.89733 1.90675 1.93980 1.93515 1.85486 1.94221 1.91438 1.90138 1.93459 1.90659 1.86269 1.94176 1.90532 1.91910 1.90427 1.93044 1.86098 2.09972 1.85193 1.94588 1.75351 2.14725 1.86137 1.86250 1.91647 1.88394 1.91408 1.91631 1.91627 1.91652 -0.25957 2.87084 1.87818 -1.27459 -2.40963 0.72078 0.77562 -1.32691 2.92041 -1.34283 2.83782 0.80196 2.91106 0.80852 -1.22734 -0.00053 3.04649 -3.13093 -0.08390 -0.26000 1.87282 -2.39322 2.97358 -1.17679 0.84035 1.78948 -1.43667 0.77086 2.91795 -1.33226 -1.33681 0.81028 2.84325 2.88732 -1.24878 0.78420 -1.06055 1.04261 3.08437 3.08718 -1.09285 0.94892 1.03950 -3.14053 -1.09876 2.82022 0.44070 -1.52753 -0.75972 -2.84833 1.34737 1.16836 -0.92025 -3.00773 -2.79109 1.40348 -0.68400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.003821 0.000687 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.534232e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 15 16 16 16 19 19 19 2 6 8 23 3 7 4 15 5 9 10 6 11 12 13 14 16 17 18 19 20 21 22 1.497 1.5257 1.1059 1.1022 1.3336 1.0933 1.4912 1.4134 1.5261 1.1052 1.1008 1.5238 1.1001 1.1036 1.1039 1.1005 1.6073 1.4416 1.4467 1.8641 1.3174 1.3171 1.3176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 8 1 1 3 2 2 4 3 3 3 5 5 9 4 4 4 6 6 11 1 1 1 5 5 13 3 15 15 15 17 17 18 16 16 16 20 20 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 16 16 16 16 16 16 19 19 19 19 19 19 6 8 23 8 23 23 3 7 7 4 15 15 5 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 16 17 18 19 18 19 19 20 21 22 21 22 22 112.2403 108.5825 109.2323 110.5228 110.7156 105.2897 121.6908 119.0949 119.2113 126.0475 118.4361 115.3148 110.4708 108.709 109.2488 111.1427 110.8757 106.2755 111.2806 109.686 108.9408 110.8439 109.2398 106.724 111.255 109.1669 109.9562 109.1068 110.6058 106.6261 120.3075 106.11 111.4903 100.4647 123.0288 106.6465 106.7153 109.8032 107.9427 109.6697 109.7973 109.7939 109.8079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 23 23 2 2 2 8 8 8 23 23 23 1 1 7 7 2 2 2 15 15 15 2 4 3 3 3 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 3 3 3 15 15 15 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 16 16 16 16 16 16 16 16 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 19 19 19 19 19 19 19 19 3 7 3 7 3 7 5 13 14 5 13 14 5 13 14 4 15 4 15 5 9 10 5 9 10 16 16 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 17 18 19 20 21 22 20 21 22 20 21 -14.873 164.4886 107.6112 -73.0272 -138.0623 41.2993 44.4397 -76.027 167.3268 -76.9387 162.5946 45.9485 166.7914 46.3247 -70.3214 -0.029 174.552 -179.3899 -4.8089 -14.8979 107.3041 -137.1225 170.3731 -67.4249 48.1485 102.5369 -82.3085 44.1673 167.1862 -76.333 -76.5939 46.4251 162.9059 165.4314 -71.5497 44.9312 -60.7643 59.7378 176.7224 176.8831 -62.6148 54.3698 59.5597 -179.9382 -62.9536 161.5412 25.2018 -87.5694 -43.5899 -163.2586 77.1367 66.8818 -52.787 -172.3916 -159.9775 80.3537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.13330959999996 AuxInfo=1/0/N:1;2;3;4;5;6;19;20;21;22;15;17;18;16;7;8;9;10;11;12;13;14;23/rA:23nC0C0C0C0C0C0H0H0H0H0H0H0H0H0O0S0O0O0C0F0F0F0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8896,1.6019,-.2929;-1.5141,1.0504,-.7404;-1.2516,-.2744,-.8441;-2.2332,-1.309,-.2714;-3.1138,-.6498,.8202;-3.8585,.4639,.1038;-.7238,1.7435,-.9402;-2.6934,2.2471,.5378;-2.8691,-1.6646,-1.055;-1.6847,-2.1285,.1437;-3.8023,-1.375,1.2009;-2.5342,-.2644,1.6329;-4.2822,.0203,-.773;-4.6359,.8831,.7079;-.0335,-.7118,-1.452;1.1598,-.8249,-.2892;2.4117,-1.2744,-.914;.7512,-1.7915,.7396;1.4103,.7698,.461;1.7856,1.6577,-.4841;2.3749,.6784,1.401;.2602,1.1827,1.0349;-3.3678,2.1522,-1.0761; 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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 C C C C C C H H H H H H H H O S O O C F F F H 0.006482 -0.078757 -0.014796 0.063645 -0.083990 -0.076296 0.044054 0.065317 0.067802 0.055632 0.047527 0.051464 0.049392 0.048174 -0.431717 0.896299 -0.435222 -0.436720 0.527312 -0.142029 -0.140553 -0.141089 0.058070 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9361 2.7355 0.1076 4.7945 -81.5706 -86.0223 -90.6151 4.5060 1.7285 -0.3409 4.4987 0.0470 -4.5458 4.5060 1.7285 -0.3409 22.9046 21.2145 3.6738 3.6049 16.5588 8.7800 14.2910 9.7820 -0.1369 -3.5332 -2628.3709 -733.2544 -329.3005 52.5946 13.4486 46.2873 0.9381 5.9266 9.7432 -565.3567 -502.0076 -183.1704 -7.4868 12.8841 15.4372 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1193.800141 5.918E-9 3.633E-6 3.3367284,-0.0016249,-3.3351036,3.2941138,1.5007752,-0.1103131 C01 [X(C7H9F3O3S1)] -1.541874 1.0858554 0.0406562 -0.000000900 -0.000000538 -0.000005520 0.000000413 -0.000001882 -0.000003985 -0.000001057 -0.000003056 0.000002032 0.000000937 -0.000001083 0.000004948 -0.000000404 0.000002523 0.000004970 0.000000104 0.000000427 -0.000000796 -0.000000265 -0.000003532 -0.000007076 0.000000624 0.000003533 -0.000007094 -0.000000752 -0.000004170 0.000008317 -0.000000052 0.000001945 0.000008285 0.000000204 0.000002499 0.000007467 0.000000722 0.000006228 0.000002629 -0.000000340 -0.000004488 0.000000817 0.000000202 0.000001511 -0.000001383 0.000001829 -0.000003945 0.000002252 -0.000001595 0.000001501 0.000003179 0.000000370 -0.000003081 0.000005069 0.000000235 0.000004502 0.000005293 -0.000000351 0.000000245 -0.000004880 -0.000000229 -0.000003837 -0.000006747 0.000000646 0.000002923 -0.000003422 -0.000000299 0.000004984 -0.000006182 -0.000000043 -0.000003208 -0.000008173 221.13330959999996 AuxInfo=1/0/N:1;2;3;4;5;6;19;20;21;22;15;17;18;16;7;8;9;10;11;12;13;14;23/rA:23nC0C0C0C0C0C0H0H0H0H0H0H0H0H0O0S0O0O0C0F0F0F0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0041,1.587,-.124;-1.6401,1.1313,-.5401;-1.3051,-.1595,-.5489;-2.1885,-1.298,-.1653;-3.4141,-.7916,.5899;-4.0087,.4395,-.0831;-.9037,1.8758,-.8543;-2.9269,2.0703,.8677;-2.4816,-1.8434,-1.0808;-1.6163,-2.0105,.4485;-4.1611,-1.5956,.6655;-3.1184,-.5349,1.6216;-4.3048,.1801,-1.1144;-4.9244,.7604,.4361;-.0401,-.523,-1.0641;1.1666,-.8893,-.0677;2.1291,-1.6177,-.8559;.6755,-1.3596,1.2092;1.8888,.8038,.2262;1.9611,1.4621,-.9127;3.0962,.6483,.7289;1.1327,1.4668,1.0775;-3.3461,2.3805,-.8082; Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 63 C1[X(C7H9F3O3S)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.13330959999996 AuxInfo=1/0/N:1;2;3;4;5;6;19;20;21;22;15;17;18;16;7;8;9;10;11;12;13;14;23/rA:23nC0C0C0C0C0C0H0H0H0H0H0H0H0H0O0S0O0O0C0F0F0F0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0041,1.587,-.124;-1.6401,1.1313,-.5401;-1.3051,-.1595,-.5489;-2.1885,-1.298,-.1653;-3.4141,-.7916,.5899;-4.0087,.4395,-.0831;-.9037,1.8758,-.8543;-2.9269,2.0703,.8677;-2.4816,-1.8434,-1.0808;-1.6163,-2.0105,.4485;-4.1611,-1.5956,.6655;-3.1184,-.5349,1.6216;-4.3048,.1801,-1.1144;-4.9244,.7604,.4361;-.0401,-.523,-1.0641;1.1666,-.8893,-.0677;2.1291,-1.6177,-.8559;.6755,-1.3596,1.2092;1.8888,.8038,.2262;1.9611,1.4621,-.9127;3.0962,.6483,.7289;1.1327,1.4668,1.0775;-3.3461,2.3805,-.8082; Title 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 15 16 16 16 19 19 19 2 6 8 23 3 7 4 15 5 9 10 6 11 12 13 14 16 17 18 19 20 21 22 1.497 1.5257 1.1059 1.1022 1.3336 1.0933 1.4912 1.4134 1.5261 1.1052 1.1008 1.5238 1.1001 1.1036 1.1039 1.1005 1.6073 1.4416 1.4467 1.8641 1.3174 1.3171 1.3176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 8 1 1 3 2 2 4 3 3 3 5 5 9 4 4 4 6 6 11 1 1 1 5 5 13 3 15 15 15 17 17 18 16 16 16 20 20 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 16 16 16 16 16 16 19 19 19 19 19 19 6 8 23 8 23 23 3 7 7 4 15 15 5 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 16 17 18 19 18 19 19 20 21 22 21 22 22 112.2403 108.5825 109.2323 110.5228 110.7156 105.2897 121.6908 119.0949 119.2113 126.0475 118.4361 115.3148 110.4708 108.709 109.2488 111.1427 110.8757 106.2755 111.2806 109.686 108.9408 110.8439 109.2398 106.724 111.255 109.1669 109.9562 109.1068 110.6058 106.6261 120.3075 106.11 111.4903 100.4647 123.0288 106.6465 106.7153 109.8032 107.9427 109.6697 109.7973 109.7939 109.8079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 23 23 2 2 2 8 8 8 23 23 23 1 1 7 7 2 2 2 15 15 15 2 4 3 3 3 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 3 3 3 15 15 15 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 19 19 19 19 19 19 19 19 19 3 7 3 7 3 7 5 13 14 5 13 14 5 13 14 4 15 4 15 5 9 10 5 9 10 16 16 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 17 18 19 20 21 22 20 21 22 20 21 22 -14.873 164.4886 107.6112 -73.0272 -138.0623 41.2993 44.4397 -76.027 167.3268 -76.9387 162.5946 45.9485 166.7914 46.3247 -70.3214 -0.029 174.552 -179.3899 -4.8089 -14.8979 107.3041 -137.1225 170.3731 -67.4249 48.1485 102.5369 -82.3085 44.1673 167.1862 -76.333 -76.5939 46.4251 162.9059 165.4314 -71.5497 44.9312 -60.7643 59.7378 176.7224 176.8831 -62.6148 54.3698 59.5597 -179.9382 -62.9536 161.5412 25.2018 -87.5694 -43.5899 -163.2586 77.1367 66.8818 -52.787 -172.3916 -159.9775 80.3537 -39.251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00244 0.00362 0.00435 0.00867 0.01344 0.01605 0.02199 0.02740 0.03175 0.03783 0.03785 0.03963 0.04055 0.04423 0.05482 0.06053 0.06875 0.07246 0.07659 0.08008 0.08884 0.09045 0.09363 0.09945 0.10122 0.10221 0.11195 0.11614 0.15102 0.15936 0.16935 0.17398 0.18704 0.19498 0.20274 0.21737 0.22176 0.24409 0.26955 0.27369 0.27884 0.28127 0.29726 0.31872 0.32501 0.33209 0.33485 0.33629 0.33699 0.34200 0.34335 0.34451 0.34703 0.36479 0.38000 0.41043 0.41368 0.43657 0.58734 0.61733 0.68348 0.70745 Angle between quadratic step and forces= 79.47 degrees. 1 2 0.00049927 0.00000015 0.00000012 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 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 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 2.82896 2.88308 2.08985 2.08277 2.52014 2.06608 2.81790 2.67096 2.88384 2.08862 2.08020 2.87963 2.07883 2.08549 2.08602 2.07958 3.03727 2.72422 2.73383 3.52257 2.48952 2.48894 2.48996 1.95896 1.89512 1.90646 1.92899 1.93235 1.83765 2.12390 2.07860 2.08063 2.19994 2.06710 2.01262 1.92808 1.89733 1.90675 1.93981 1.93515 1.85486 1.94221 1.91438 1.90138 1.93459 1.90659 1.86268 1.94177 1.90532 1.91910 1.90427 1.93044 1.86098 2.09976 1.85197 1.94587 1.75344 2.14726 1.86133 1.86253 1.91643 1.88396 1.91410 1.91632 1.91627 1.91651 -0.25958 2.87087 1.87817 -1.27456 -2.40964 0.72081 0.77562 -1.32692 2.92040 -1.34283 2.83781 0.80195 2.91106 0.80852 -1.22734 -0.00051 3.04651 -3.13094 -0.08393 -0.26002 1.87281 -2.39324 2.97357 -1.17679 0.84035 1.78961 -1.43655 0.77086 2.91795 -1.33226 -1.33681 0.81027 2.84324 2.88732 -1.24878 0.78420 -1.06054 1.04262 3.08439 3.08719 -1.09283 0.94893 1.03951 -3.14051 -1.09875 2.81943 0.43985 -1.52838 -0.76079 -2.84940 1.34629 1.16731 -0.92131 -3.00880 -2.79213 1.40244 -0.68506 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00005 0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00061 -0.00064 -0.00065 -0.00048 -0.00049 -0.00050 -0.00048 -0.00048 -0.00049 -0.00046 -0.00046 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00005 0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00061 -0.00064 -0.00065 -0.00048 -0.00049 -0.00050 -0.00048 -0.00048 -0.00049 -0.00046 -0.00046 -0.00047 2.82896 2.88308 2.08985 2.08277 2.52013 2.06607 2.81790 2.67096 2.88385 2.08862 2.08021 2.87963 2.07883 2.08548 2.08602 2.07958 3.03728 2.72422 2.73383 3.52253 2.48951 2.48894 2.48997 1.95896 1.89512 1.90646 1.92899 1.93236 1.83765 2.12390 2.07860 2.08063 2.19995 2.06711 2.01261 1.92808 1.89734 1.90675 1.93980 1.93514 1.85486 1.94221 1.91438 1.90137 1.93459 1.90659 1.86269 1.94177 1.90532 1.91910 1.90427 1.93043 1.86098 2.09976 1.85200 1.94586 1.75339 2.14727 1.86131 1.86257 1.91641 1.88397 1.91411 1.91633 1.91626 1.91650 -0.25959 2.87089 1.87816 -1.27455 -2.40965 0.72083 0.77562 -1.32692 2.92041 -1.34282 2.83782 0.80196 2.91107 0.80852 -1.22734 -0.00051 3.04651 -3.13097 -0.08395 -0.26001 1.87282 -2.39322 2.97357 -1.17678 0.84036 1.78955 -1.43660 0.77085 2.91794 -1.33227 -1.33683 0.81025 2.84323 2.88731 -1.24879 0.78418 -1.06053 1.04263 3.08439 3.08720 -1.09283 0.94894 1.03951 -3.14051 -1.09875 2.81881 0.43922 -1.52902 -0.76127 -2.84989 1.34579 1.16683 -0.92179 -3.00929 -2.79259 1.40197 -0.68553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002190 0.000499 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.032264e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 15 16 16 16 19 19 19 2 6 8 23 3 7 4 15 5 9 10 6 11 12 13 14 16 17 18 19 20 21 22 1.497 1.5257 1.1059 1.1022 1.3336 1.0933 1.4912 1.4134 1.5261 1.1052 1.1008 1.5238 1.1001 1.1036 1.1039 1.1005 1.6073 1.4416 1.4467 1.8641 1.3174 1.3171 1.3176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 8 1 1 3 2 2 4 3 3 3 5 5 9 4 4 4 6 6 11 1 1 1 5 5 13 3 15 15 15 17 17 18 16 16 16 20 20 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 16 16 16 16 16 16 19 19 19 19 19 19 6 8 23 8 23 23 3 7 7 4 15 15 5 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 16 17 18 19 18 19 19 20 21 22 21 22 22 112.2403 108.5825 109.2323 110.5228 110.7156 105.2897 121.6908 119.0949 119.2113 126.0475 118.4361 115.3148 110.4708 108.709 109.2488 111.1427 110.8757 106.2755 111.2806 109.686 108.9408 110.8439 109.2398 106.724 111.255 109.1669 109.9562 109.1068 110.6058 106.6261 120.3075 106.11 111.4903 100.4647 123.0288 106.6465 106.7153 109.8032 107.9427 109.6697 109.7973 109.7939 109.8079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 23 23 2 2 2 8 8 8 23 23 23 1 1 7 7 2 2 2 15 15 15 2 4 3 3 3 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 3 3 3 15 15 15 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 16 16 16 16 16 16 16 16 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 19 19 19 19 19 19 19 19 3 7 3 7 3 7 5 13 14 5 13 14 5 13 14 4 15 4 15 5 9 10 5 9 10 16 16 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 17 18 19 20 21 22 20 21 22 20 21 -14.873 164.4886 107.6112 -73.0272 -138.0623 41.2993 44.4397 -76.027 167.3268 -76.9387 162.5946 45.9485 166.7914 46.3247 -70.3214 -0.029 174.552 -179.3899 -4.8089 -14.8979 107.3041 -137.1225 170.3731 -67.4249 48.1485 102.5369 -82.3085 44.1673 167.1862 -76.333 -76.5939 46.4251 162.9059 165.4314 -71.5497 44.9312 -60.7643 59.7378 176.7224 176.8831 -62.6148 54.3698 59.5597 -179.9382 -62.9536 161.5412 25.2018 -87.5694 -43.5899 -163.2586 77.1367 66.8818 -52.787 -172.3916 -159.9775 80.3537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 259 A 245 A 245 425 259 59 59 1192.3821775642 23 23 23 1.00e+00 60 F 0.000000 1.497023 0.000000 2.473288 1.333600 0.000000 2.998301 2.518435 1.491170 0.000000 2.517006 2.849783 2.478743 1.526064 0.000000 1.525663 2.509511 2.808076 2.517723 1.523833 0.000000 2.242358 1.093320 2.096900 3.492615 3.937358 3.506948 0.000000 1.105900 2.125852 3.099822 3.599656 2.916313 2.175702 2.663900 0.000000 3.599443 3.138362 2.121902 1.105249 2.183391 2.922237 4.046417 4.394544 0.000000 3.898118 3.293705 2.125473 1.100797 2.176661 3.465367 4.160336 4.306525 1.765015 0.000000 3.477166 3.904434 3.419615 2.161034 1.100070 2.173745 4.997100 3.873342 2.435545 2.587558 0.000000 2.750017 3.103899 2.853055 2.154090 1.103591 2.155988 4.104438 2.718818 3.069371 2.410385 1.768267 0.000000 2.156863 2.887045 3.071308 2.750264 2.154488 1.103874 3.809224 3.065952 2.723888 3.803779 2.518194 3.066673 0.000000 2.164423 3.446320 3.862110 3.476212 2.171046 1.100468 4.367528 2.427386 3.879238 4.315301 2.487151 2.518984 1.767689 0.000000 3.757754 2.360371 1.413413 2.454331 3.767145 4.199822 2.558188 4.334798 2.775642 2.642830 4.596114 4.085173 4.322479 5.268212 0.000000 4.850788 3.490558 2.621795 3.381339 4.628756 5.343274 3.542794 5.137270 3.904624 3.044374 5.424173 4.619613 5.672338 6.330627 1.607257 0.000000 6.095517 4.675892 3.743614 4.384182 5.787956 6.519410 4.626333 6.491198 4.621688 3.985476 6.471683 5.903141 6.685328 7.554969 2.438715 1.441596 0.000000 4.898862 3.824452 2.907561 3.177334 4.175060 5.181575 4.149702 4.985776 3.930056 2.500951 4.872826 3.904302 5.707232 6.037501 2.525824 1.446680 2.538613 0.000000 4.967543 3.626003 3.424929 4.603849 5.549678 5.916891 3.180442 5.020642 5.274137 4.500639 6.523214 5.367624 6.367644 6.816648 2.673264 1.864063 2.663181 2.668116 0.000000 5.028980 3.635541 3.664714 5.039405 6.019112 6.113328 2.895170 5.237598 5.540015 5.168092 7.022939 6.017605 6.398861 7.051406 2.822864 2.621871 3.084852 3.757244 1.317396 0.000000 6.230748 4.927125 4.653726 5.702255 6.669114 7.154245 4.473624 6.190275 6.371450 5.418077 7.596594 6.388881 7.641440 8.026793 3.797849 2.592709 2.929458 3.181520 1.317088 2.155366 0.000000 4.309407 3.227649 3.351608 4.496570 5.100180 5.369976 2.836636 4.109571 5.355293 4.477114 6.129676 4.730154 6.002193 6.131839 3.149880 2.619989 3.774342 2.866187 1.317629 2.155764 2.155697 0.000000 1.102155 2.131387 3.268703 3.909516 3.467140 2.175316 2.494414 1.755162 4.320041 4.883836 4.317946 3.801994 2.419590 2.581427 4.407417 5.621842 6.779824 5.850759 5.564239 5.387147 6.845972 4.944773 0.000000 C7H9F3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.13330959999996 AuxInfo=1/0/N:1;2;3;4;5;6;19;20;21;22;15;17;18;16;7;8;9;10;11;12;13;14;23/rA:23nC0C0C0C0C0C0H0H0H0H0H0H0H0H0O0S0O0O0C0F0F0F0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9039,1.5515,-.0882;-1.545,1.0942,-.5187;-1.2009,-.1942,-.5004;-2.0685,-1.328,-.0701;-3.283,-.8102,.6954;-3.8993,.3988,.0022;-.8202,1.8351,-.8666;-2.8111,2.0612,.8888;-2.3753,-1.8993,-.9652;-1.4795,-2.0204,.5508;-4.0226,-1.6169,.8064;-2.9692,-.5246,1.7141;-4.2133,.1104,-1.016;-4.8071,.7271,.5306;.0564,-.5626,-1.0305;1.2848,-.8946,-.0486;2.2371,-1.6369,-.8362;.8218,-1.3344,1.2495;2.0004,.8105,.1869;2.0459,1.4391,-.97;3.2183,.6763,.6699;1.2561,1.4905,1.0352;-3.2648,2.3244,-.7861; 1.2037032 0.4148672 0.3619343 1 -1193.80014102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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=493129623. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.52D-14 1.39D-09 XBig12= 7.67D+01 4.63D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.52D-14 1.39D-09 XBig12= 1.15D+01 7.34D-01. 69 vectors produced by pass 2 Test12= 1.52D-14 1.39D-09 XBig12= 1.99D-01 4.60D-02. 69 vectors produced by pass 3 Test12= 1.52D-14 1.39D-09 XBig12= 1.13D-03 4.07D-03. 69 vectors produced by pass 4 Test12= 1.52D-14 1.39D-09 XBig12= 3.67D-06 2.15D-04. 58 vectors produced by pass 5 Test12= 1.52D-14 1.39D-09 XBig12= 5.93D-09 7.83D-06. 17 vectors produced by pass 6 Test12= 1.52D-14 1.39D-09 XBig12= 7.82D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 1.52D-14 1.39D-09 XBig12= 8.91D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 423 with 72 vectors. Isotropic polarizability for W= 0.000000 122.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4931.400S 2025-10-13T12:28:53.000 -89.27983 -24.84848 -24.84839 -24.84773 -19.29780 -19.24825 -19.24546 -10.52377 -10.30908 -10.24925 -10.24406 -10.24202 -10.23549 -10.23322 -8.24896 -6.19153 -6.18973 -6.18863 -1.38522 -1.28867 -1.28860 -1.20882 -1.10106 -1.07185 -0.87156 -0.80437 -0.77589 -0.77080 -0.71200 -0.67392 -0.65865 -0.65780 -0.64596 -0.60424 -0.56919 -0.54323 -0.53151 -0.52580 -0.52342 -0.51383 -0.49935 -0.49081 -0.48949 -0.46827 -0.46590 -0.46176 -0.44778 -0.44015 -0.41534 -0.41344 -0.39730 -0.38109 -0.37600 -0.36318 -0.35805 -0.34529 -0.34161 -0.33397 -0.26942 -0.00626 0.03827 0.04846 0.06029 0.06477 0.07681 0.09899 0.10823 0.11999 0.14127 0.14703 0.15267 0.16502 0.17126 0.18345 0.19525 0.20165 0.21735 0.23409 0.24034 0.25511 0.27449 0.30597 0.33996 0.37574 0.39479 0.41564 0.42560 0.45137 0.45509 0.46140 0.47780 0.48602 0.51810 0.54373 0.54752 0.57123 0.58551 0.59917 0.61738 0.62962 0.63925 0.64092 0.65202 0.66006 0.66573 0.67704 0.68275 0.69544 0.69822 0.70311 0.71071 0.71205 0.72091 0.72825 0.73320 0.74345 0.76484 0.80246 0.82548 0.84076 0.84680 0.88075 0.89863 0.93414 0.98114 0.99202 1.00570 1.02596 1.03695 1.04799 1.06042 1.09078 1.10863 1.11877 1.13032 1.15302 1.16116 1.18725 1.19331 1.21950 1.22511 1.25208 1.27898 1.29188 1.31223 1.34424 1.34906 1.36743 1.38787 1.40586 1.41765 1.43547 1.47768 1.51577 1.55105 1.56258 1.57187 1.59446 1.62280 1.64171 1.66650 1.70141 1.72458 1.74502 1.75468 1.77777 1.79977 1.80317 1.82861 1.83505 1.84055 1.85131 1.85426 1.86369 1.88057 1.88472 1.89412 1.90051 1.91070 1.93406 1.94535 1.97218 1.99300 1.99965 2.02331 2.02942 2.07744 2.09534 2.13758 2.17585 2.19340 2.21310 2.28016 2.28735 2.30127 2.39625 2.41370 2.45175 2.47125 2.51478 2.56885 2.57768 2.59455 2.60943 2.61256 2.62198 2.63223 2.63362 2.65406 2.68796 2.69221 2.75292 2.76664 2.77649 2.79462 2.87940 2.88679 2.93791 2.94647 2.95651 2.97092 2.99836 3.01138 3.01332 3.01700 3.01774 3.02070 3.02617 3.03756 3.05764 3.06756 3.11271 3.14707 3.15507 3.15705 3.19543 3.34117 3.38003 3.43307 3.47436 3.54555 3.55124 3.69692 3.85553 3.86367 1-A. 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 C C C C C C H H H H H H H H O S O O C F F F H 0.006482 -0.078757 -0.014797 0.063645 -0.083990 -0.076296 0.044054 0.065317 0.067802 0.055632 0.047527 0.051464 0.049392 0.048174 -0.431717 0.896299 -0.435222 -0.436719 0.527312 -0.142029 -0.140553 -0.141089 0.058070 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 15 16 17 18 19 20 21 22 C C C C C C O S O O C F F F 0.129869 -0.034703 -0.014797 0.187079 0.015001 0.021270 -0.431717 0.896299 -0.435222 -0.436719 0.527312 -0.142029 -0.140553 -0.141089 0.00000 134.870 -11.886 131.575 -4.411 -1.908 101.174 138.102 -15.109 148.482 -7.676 -0.716 125.851 -4.7274 -3.0395 0.0014 0.0016 0.0020 5.8287 16.3527 37.7352 63.3104 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 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10.8394 11.2144 10.8544 1.1753 1.3319 1.5134 1.8050 1.6910 2.2280 8.4625 1.1189 1.1594 1.1144 1.1146 8.1894 1.0685 1.0690 1.0682 1.0640 1.0972 1.0971 1.1011 1.1042 1.0937 0.0009 0.0068 0.0109 0.0177 0.1197 0.0596 0.2108 0.0874 0.4148 0.4928 0.1807 0.2362 0.9439 0.6022 0.2893 0.5897 0.6740 0.9865 2.3555 2.6996 2.3425 0.7143 1.8260 1.5662 0.5690 2.0742 0.7496 1.1713 0.6934 1.1167 1.7225 1.0501 1.3754 0.9266 2.6344 2.3337 1.3294 1.2832 1.2377 10.0636 10.7533 10.4359 1.1365 1.3367 1.6564 2.0193 1.9050 2.5738 10.0038 1.3476 1.4089 1.3831 1.4030 15.2634 5.8340 5.8649 5.8885 5.8854 6.2294 6.3101 6.3436 6.3794 6.6559 0.1999 0.2985 0.1088 0.6001 6.9153 2.2225 3.9251 1.4861 2.9526 4.9764 1.2853 2.1500 3.1208 3.9453 9.6225 43.6634 12.7623 27.5627 5.2383 83.7017 130.8599 34.6269 100.2638 8.0800 17.3780 171.8005 51.4696 111.8728 13.4438 18.7755 17.2224 46.2381 14.3598 6.8677 274.5286 274.0918 101.6788 4.2900 0.9043 56.0412 315.2724 389.5490 19.9489 23.1155 2.2830 0.5392 0.7400 60.2129 363.0002 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