Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 23-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 25 25 (5D, 7F) def2SVP UwB97XD def2SVP FOpt # opt freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 249.16001599999987 0 2 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,10,11,12,13,14,8,9/E:(2,3)(4,5)(6,7)(10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3/rA:25nCC3CHHHHNSFFFFFC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s9;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:.8505,.6121,-5.6324;1.7309,.8934,-4.4508;1.823,2.3458,-4.8157;1.1597,-.1786,-6.3347;-.213,.4658,-5.3695;2.8245,2.7889,-4.9367;1.2114,3.0055,-4.1735;1.1782,1.9799,-6.0987;.0907,2.9645,-6.893;-.9769,2.9823,-5.665;-.659,1.6999,-7.5302;-.9539,3.9146,-7.6652;1.011,3.0676,-8.2019;.7885,4.2836,-6.3094;2.2891,.0988,-3.4353;2.0318,-1.2989,-3.3771;3.1244,.6671,-2.4341;2.5825,-2.0777,-2.3705;1.3938,-1.7583,-4.1362;3.6678,-.1253,-1.4342;3.336,1.739,-2.4562;3.4027,-1.4999,-1.3933;2.3741,-3.1498,-2.3416;4.3072,.3282,-.673;3.8337,-2.1185,-.603; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/PhNSF5_Naddition_IM.log nprocshared=51 mem=300GB chk=PhNSF5_Naddition_IM.chk # opt freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 1/18=20,19=15,26=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=1,72=8,74=-58/1,2,3 4//1 5/5=2,38=5,53=8/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=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=15,26=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 1 1 1 1 2 2 3 3 3 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 2 4 5 8 3 15 6 7 8 9 10 11 12 13 14 16 17 18 19 20 21 22 23 22 24 25 1.5001 1.1018 1.1052 1.4818 1.5003 1.4052 1.1018 1.1052 1.4818 1.6683 1.6274 1.6023 1.6094 1.6033 1.6024 1.4223 1.4223 1.3867 1.0929 1.3867 1.0928 1.4005 1.0926 1.4005 1.0927 1.0922 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 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 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 4 5 8 5 8 8 3 15 15 6 7 8 7 8 8 3 9 9 10 11 13 14 11 12 14 12 13 13 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 118.1621 113.7131 86.843 109.0679 113.5633 114.194 91.4929 134.1335 134.3335 118.1528 113.7371 86.8342 109.0718 113.5612 114.1829 92.9651 123.3989 123.3771 94.289 91.6332 93.0066 91.6386 90.1016 85.9751 90.1051 88.3649 89.6963 86.7293 88.3612 89.68 120.8943 121.0675 118.0381 120.6473 119.3553 119.9974 120.6192 119.4343 119.9464 120.489 119.641 119.87 120.5143 119.6318 119.8539 119.6921 120.1563 120.1516 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 A49 A50 A51 A52 A53 A54 8 10 11 8 10 11 9 9 9 9 9 9 12 13 14 12 13 14 10 8 8 10 8 8 -1 -1 -1 -2 -2 -2 180.2641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 187.2956 183.2718 180.0008 180.0061 179.5472 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 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 15 15 15 1 1 3 3 2 2 6 6 7 7 1 1 1 1 3 3 3 3 2 2 17 17 2 2 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 3 15 3 15 3 15 3 9 3 9 3 9 6 7 8 6 7 8 16 17 16 17 1 9 1 9 1 9 10 11 13 14 10 11 13 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 125.3707 -52.4912 -104.8469 77.2912 10.2451 -167.6168 -10.3847 -144.3329 -129.8324 96.2194 104.2462 -29.7019 -125.3611 104.8345 -10.2446 52.4936 -77.3108 167.61 -1.1539 179.008 -178.1651 1.9967 10.3836 144.3467 129.8165 -96.2204 -104.2681 29.695 60.2068 -30.0177 -119.7992 150.4352 -60.3627 -150.5871 119.6313 29.8657 -179.8282 0.2238 0.0147 -179.9333 179.8414 -0.0666 -0.0012 -179.9092 -0.0159 -179.988 179.9318 -0.0403 -0.0113 -179.9928 179.8963 -0.0853 0.0032 -179.9934 179.9753 -0.0214 0.0104 -179.993 179.9919 -0.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 25 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00731 0.00930 0.01289 0.01716 0.01824 0.01909 0.01993 0.02012 0.02038 0.02082 0.02125 0.02138 0.02181 0.02191 0.04086 0.05858 0.06157 0.06358 0.07107 0.07699 0.08273 0.08466 0.09596 0.10626 0.13388 0.13599 0.13630 0.15703 0.15969 0.16000 0.16000 0.16001 0.16013 0.17216 0.21125 0.21972 0.21998 0.22326 0.23465 0.24924 0.25000 0.25233 0.29326 0.29824 0.31619 0.33111 0.33170 0.33237 0.33389 0.33482 0.33597 0.34487 0.34493 0.34508 0.34539 0.35006 0.39652 0.40025 0.40807 0.44184 0.44424 0.44818 0.46358 0.47080 0.47987 0.50343 0.50767 0.51597 0.54765 -2.30265543e-07 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 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 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 2.83587 2.08212 2.08829 2.79873 2.83581 2.65470 2.08211 2.08823 2.79865 3.15896 3.07447 3.02713 3.03772 3.02616 3.02718 2.68766 2.68777 2.62019 2.06478 2.62018 2.06482 2.64666 2.06405 2.64664 2.06405 2.06321 2.06233 1.98568 1.51695 1.90167 1.98312 1.99233 1.59450 2.34460 2.34342 2.06238 1.98543 1.51700 1.90168 1.98313 1.99247 1.62188 2.14893 2.14875 1.64133 1.59718 1.62285 1.59746 1.57206 1.50233 1.57210 1.54429 1.56645 1.51667 1.54424 1.56607 2.11220 2.11123 2.05975 2.10576 2.08447 2.09295 2.10589 2.08413 2.09317 2.10300 2.08810 2.09208 2.10286 2.08819 2.09213 2.08911 2.09699 2.09708 3.14366 3.26418 3.19465 3.14171 3.14174 3.13527 2.19082 -0.91438 -1.82909 1.34889 0.17956 -2.92564 -0.18215 -2.50967 -2.26770 1.68796 1.82013 -0.50739 -2.19087 1.82924 -0.17956 0.91438 -1.34871 2.92568 -0.02733 3.11717 -3.11811 0.02639 0.18216 2.50980 2.26779 -1.68776 -1.81989 0.50775 1.04442 -0.52951 -2.09732 2.61841 -1.04812 -2.62204 2.09333 0.52587 -3.13901 0.00226 -0.00024 3.14103 3.13905 -0.00209 0.00027 -3.14086 0.00010 -3.14149 -3.14118 0.00042 -0.00016 3.14145 3.14097 -0.00061 0.00002 3.14152 -3.14157 -0.00007 0.00001 -3.14149 3.14159 0.00009 -0.00001 -0.00001 -0.00000 0.00004 -0.00000 0.00002 -0.00002 -0.00000 0.00005 0.00000 0.00002 0.00005 0.00010 0.00006 0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 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 -0.00004 0.00001 0.00001 0.00009 -0.00003 -0.00000 0.00002 0.00002 0.00009 0.00060 -0.00002 0.00005 -0.00016 -0.00009 0.00005 -0.00001 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00004 0.00004 0.00004 -0.00006 0.00005 -0.00005 -0.00005 0.00010 -0.00005 0.00014 -0.00009 0.00015 -0.00016 0.00004 -0.00005 -0.00006 0.00010 -0.00014 -0.00042 -0.00039 -0.00018 0.00003 0.00016 0.00004 -0.00010 0.00002 -0.00010 -0.00003 0.00010 -0.00001 -0.00004 0.00010 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00016 -0.00001 0.00007 0.00000 -0.00000 0.00021 0.00024 0.00024 0.00013 0.00013 0.00026 0.00026 -0.00026 0.00071 -0.00032 0.00065 -0.00029 0.00068 -0.00024 -0.00016 -0.00026 -0.00024 -0.00015 -0.00026 -0.00001 -0.00002 -0.00001 -0.00002 0.00026 -0.00073 0.00044 -0.00055 0.00040 -0.00058 -0.00061 -0.00050 -0.00061 -0.00071 0.00054 0.00065 0.00054 0.00044 -0.00001 0.00003 0.00000 0.00004 0.00002 0.00005 0.00001 0.00004 -0.00001 -0.00000 -0.00005 -0.00004 -0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 -0.00003 -0.00002 0.00011 -0.00003 0.00004 -0.00005 -0.00002 0.00013 -0.00022 0.00007 0.00006 0.00024 0.00012 0.00007 0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 0.00015 -0.00001 0.00000 0.00012 -0.00008 -0.00024 0.00009 -0.00016 0.00007 0.00006 0.00005 -0.00001 0.00013 0.00000 -0.00030 -0.00002 -0.00000 -0.00002 0.00019 -0.00007 -0.00034 -0.00008 0.00018 0.00018 0.00018 0.00007 -0.00016 -0.00003 0.00008 -0.00017 -0.00008 0.00006 0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00037 -0.00015 -0.00015 -0.00000 0.00000 -0.00036 -0.00022 -0.00003 0.00011 0.00030 -0.00015 0.00004 0.00017 0.00022 0.00001 0.00007 0.00012 0.00017 0.00014 -0.00018 0.00015 -0.00005 -0.00037 -0.00004 0.00025 0.00031 0.00052 0.00057 -0.00017 -0.00021 -0.00010 -0.00014 -0.00018 -0.00022 -0.00002 -0.00020 -0.00002 0.00016 0.00005 -0.00013 0.00004 0.00023 0.00003 0.00006 -0.00002 0.00001 -0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00009 -0.00001 -0.00001 0.00020 -0.00005 0.00004 -0.00003 0.00001 0.00022 0.00038 0.00005 0.00011 0.00007 0.00003 0.00011 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00019 -0.00008 0.00006 0.00007 -0.00013 -0.00013 0.00004 -0.00002 -0.00003 0.00021 -0.00011 0.00003 0.00009 -0.00006 -0.00021 -0.00017 -0.00042 -0.00041 0.00001 -0.00004 -0.00018 -0.00004 0.00008 0.00020 0.00008 0.00004 -0.00007 -0.00003 0.00004 -0.00007 -0.00008 0.00006 0.00002 0.00001 -0.00009 0.00008 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00021 -0.00017 -0.00008 -0.00000 0.00000 -0.00015 0.00002 0.00021 0.00024 0.00043 0.00011 0.00030 -0.00009 0.00093 -0.00030 0.00071 -0.00017 0.00085 -0.00010 -0.00034 -0.00011 -0.00029 -0.00053 -0.00030 0.00025 0.00029 0.00051 0.00055 0.00009 -0.00093 0.00033 -0.00069 0.00022 -0.00080 -0.00063 -0.00070 -0.00063 -0.00055 0.00059 0.00051 0.00059 0.00067 0.00002 0.00009 -0.00002 0.00005 -0.00001 0.00000 0.00003 0.00005 0.00000 -0.00001 -0.00006 -0.00007 -0.00002 -0.00003 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 2.83579 2.08211 2.08828 2.79893 2.83575 2.65474 2.08208 2.08823 2.79888 3.15934 3.07452 3.02724 3.03779 3.02619 3.02729 2.68768 2.68777 2.62019 2.06478 2.62016 2.06482 2.64663 2.06406 2.64664 2.06407 2.06321 2.06252 1.98560 1.51701 1.90174 1.98299 1.99219 1.59454 2.34458 2.34339 2.06259 1.98532 1.51703 1.90177 1.98307 1.99226 1.62171 2.14851 2.14834 1.64133 1.59714 1.62268 1.59742 1.57214 1.50253 1.57218 1.54433 1.56638 1.51664 1.54428 1.56600 2.11212 2.11130 2.05977 2.10578 2.08438 2.09303 2.10583 2.08416 2.09319 2.10298 2.08811 2.09210 2.10291 2.08816 2.09211 2.08911 2.09699 2.09708 3.14387 3.26401 3.19457 3.14171 3.14175 3.13512 2.19084 -0.91417 -1.82885 1.34932 0.17967 -2.92535 -0.18225 -2.50874 -2.26801 1.68868 1.81996 -0.50654 -2.19097 1.82890 -0.17967 0.91409 -1.34923 2.92538 -0.02708 3.11746 -3.11760 0.02694 0.18225 2.50886 2.26812 -1.68845 -1.81967 0.50695 1.04379 -0.53021 -2.09795 2.61786 -1.04753 -2.62153 2.09391 0.52654 -3.13899 0.00235 -0.00026 3.14108 3.13903 -0.00208 0.00030 -3.14081 0.00010 -3.14150 -3.14124 0.00034 -0.00019 3.14141 3.14093 -0.00066 0.00002 3.14152 -3.14156 -0.00005 0.00002 -3.14148 -3.14158 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.001551 0.000409 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.150298e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 3 3 3 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 2 4 5 8 3 15 6 7 8 9 10 11 12 13 14 16 17 18 19 20 21 22 23 22 24 25 1.5007 1.1018 1.1051 1.481 1.5006 1.4048 1.1018 1.105 1.481 1.6716 1.6269 1.6019 1.6075 1.6014 1.6019 1.4222 1.4223 1.3865 1.0926 1.3865 1.0927 1.4006 1.0922 1.4005 1.0923 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 4 5 8 5 8 8 3 15 15 6 7 8 7 8 8 3 9 9 10 11 13 14 11 12 14 12 13 13 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 118.1625 113.7708 86.9148 108.9577 113.6245 114.1519 91.3583 134.3357 134.2681 118.1654 113.7565 86.9177 108.9585 113.6248 114.1603 92.9269 123.1247 123.1145 94.0411 91.5118 92.9826 91.528 90.0725 86.0773 90.0747 88.4812 89.7508 86.8989 88.4783 89.7293 121.0203 120.9647 118.0148 120.6513 119.4314 119.9173 120.6584 119.412 119.9296 120.4931 119.6395 119.8674 120.4852 119.6446 119.8701 119.6971 120.1488 120.1541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 8 10 11 8 10 9 9 9 9 9 12 13 14 12 13 10 8 8 10 8 -1 -1 -1 -2 -2 180.1184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.0237 183.0398 180.0067 180.0087 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 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 15 15 15 1 1 3 3 2 2 6 6 7 7 1 1 1 1 3 3 3 3 2 2 17 17 2 2 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 3 15 3 15 3 15 3 9 3 9 3 9 6 7 8 6 7 8 16 17 16 17 1 9 1 9 1 9 10 11 13 14 10 11 13 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 125.5245 -52.3904 -104.7994 77.2858 10.2878 -167.6271 -10.4367 -143.7935 -129.9299 96.7132 104.2856 -29.0712 -125.5273 104.8075 -10.288 52.3899 -77.2753 167.6292 -1.566 178.6005 -178.6544 1.5121 10.4369 143.8008 129.9348 -96.7013 -104.2721 29.0918 59.841 -30.3386 -120.1677 150.0238 -60.0526 -150.2321 119.9387 30.1303 -179.8523 0.1297 -0.014 179.968 179.8541 -0.1195 0.0157 -179.9579 0.0057 -179.9943 -179.9762 0.0238 -0.0092 179.9916 179.9643 -0.0349 0.0012 179.996 -179.9987 -0.004 0.0005 -179.9943 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.16001599999987 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,10,11,12,13,14,8,9/E:(2,3)(4,5)(6,7)(10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3/rA:25nCC3CHHHHNSFFFFFC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s9;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:.8505,.6121,-5.6324;1.7309,.8935,-4.4508;1.823,2.3458,-4.8157;1.1597,-.1786,-6.3347;-.213,.4658,-5.3695;2.8245,2.7889,-4.9367;1.2114,3.0055,-4.1735;1.1782,1.9799,-6.0987;.0907,2.9645,-6.893;-.9769,2.9823,-5.665;-.659,1.6999,-7.5302;-.9539,3.9146,-7.6652;1.011,3.0676,-8.2019;.7885,4.2837,-6.3094;2.2891,.0988,-3.4353;2.0318,-1.2989,-3.377;3.1244,.6671,-2.4341;2.5825,-2.0777,-2.3705;1.3938,-1.7583,-4.1362;3.6678,-.1253,-1.4342;3.336,1.739,-2.4562;3.4027,-1.4999,-1.3933;2.3741,-3.1499,-2.3416;4.3072,.3282,-.673;3.8337,-2.1185,-.603; 0.000000 1.500141 0.000000 2.149095 1.500305 0.000000 1.101815 2.241569 3.019955 0.000000 1.105216 2.192136 2.825978 1.797539 0.000000 3.019831 2.241612 1.101817 3.678644 3.848415 0.000000 2.826084 2.192574 1.105219 3.848573 3.147810 1.797586 0.000000 1.481758 2.049682 1.481837 2.171388 2.181611 2.171434 2.181550 0.000000 2.774958 3.597779 2.774743 3.366524 2.942249 3.366283 2.941650 1.668308 0.000000 2.993056 3.629015 2.994323 3.873595 2.646400 3.875373 2.648314 2.416122 1.627362 0.000000 2.657719 3.980522 3.734479 2.874936 2.527956 4.477411 4.058346 2.345845 1.602299 2.285808 0.000000 4.277224 5.164079 4.276930 4.794941 4.208712 4.794598 4.207929 3.277664 1.609365 2.206968 2.238361 0.000000 3.557731 4.394935 3.556219 3.747815 4.036064 3.745373 4.033775 2.373707 1.603321 3.224139 2.260701 2.205961 0.000000 3.733971 3.979447 2.656465 4.477718 4.057346 2.874709 2.524799 2.346011 1.602383 2.285936 3.203350 2.238344 2.260437 0.000000 2.675917 1.405156 2.678038 3.124004 3.183762 3.126949 3.186749 3.444761 5.000170 4.894201 5.293712 6.555147 5.759159 5.293945 0.000000 3.183391 2.459645 3.923890 3.280789 3.481822 4.446460 4.453627 4.345813 5.857190 5.710992 5.786338 7.381265 6.586891 6.427232 1.422327 0.000000 3.924625 2.461737 3.191152 4.448606 4.449128 3.294695 3.486127 4.352020 5.862035 5.711316 6.430458 7.385317 6.595135 5.792580 1.422313 2.438819 0.000000 4.568863 3.725639 5.111025 4.620163 4.824703 5.507042 5.564968 5.686364 7.217048 7.008981 7.169337 8.743389 7.933978 7.694134 2.440620 1.386668 2.798448 0.000000 2.855252 2.691512 4.182019 2.717318 3.008219 4.833708 4.767359 4.227468 5.621654 5.516370 5.262326 7.081457 6.321821 6.449350 2.177485 1.092880 3.431366 2.152342 0.000000 5.109384 3.726852 4.576465 5.505327 5.558416 4.633739 4.831116 5.690981 7.220916 7.009262 7.695040 8.746785 7.940696 7.176166 2.440329 2.797884 1.386741 2.421986 3.890763 0.000000 4.187598 2.696260 2.867839 4.843206 4.764784 2.741706 3.011161 4.240509 5.632011 5.517520 6.458109 7.090146 6.339062 5.273762 2.178268 3.431827 1.092805 3.891250 4.338804 2.151803 0.000000 5.380001 4.227486 5.384950 5.585236 5.722521 5.593234 5.729755 6.260829 7.819705 7.584086 8.024819 9.361290 8.540444 8.028214 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2.50822 2.53587 2.61185 2.61334 2.65849 2.67583 2.68965 2.70833 2.71562 2.73034 2.81350 2.81592 2.82163 2.84553 2.93456 2.95091 2.96301 2.96610 3.00612 3.01129 3.05481 3.08379 3.08425 3.08749 3.10306 3.10739 3.11145 3.11345 3.11937 3.12313 3.12873 3.14591 3.15078 3.15313 3.15908 3.19822 3.20172 3.22227 3.28035 3.28423 3.30422 3.32076 3.33711 3.38454 3.40419 3.58423 3.61267 3.63158 3.71128 3.77199 3.87283 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1719 0.7592 -0.6277 0.7076 -0.3481 -0.6149 0.6854 0.5499 0.4774 -0.0116 0.0018 0.0098 -1.557 0.241 1.316 -0.556 0.086 0.469 -0.519 0.08 0.439 1 C 13 0.3905 -0.5638 0.7278 0.4502 0.8065 0.3832 0.803 -0.1779 -0.5688 -0.4332 -0.4125 0.8457 -58.126 -55.359 113.486 -20.741 -19.754 40.494 -19.389 -18.466 37.855 2 C 13 0.437 -0.2857 0.8529 0.8857 -0.0285 -0.4633 0.1567 0.9579 0.2406 -0.0116 0.0018 0.0098 -1.557 0.24 1.317 -0.555 0.086 0.47 -0.519 0.08 0.439 3 C 13 0.9473 -0.171 -0.2709 0.0209 0.8768 -0.4803 0.3196 0.4493 0.8342 -0.0061 -0.0054 0.0114 -3.233 -2.868 6.101 -1.154 -1.023 2.177 -1.078 -0.957 2.035 4 H 1 -0.26 0.9639 0.0574 -0.4565 -0.1751 0.8723 0.8509 0.2006 0.4856 -0.0067 -0.0054 0.0121 -3.6 -2.869 6.469 -1.285 -1.024 2.308 -1.201 -0.957 2.158 5 H 1 0.7811 -0.469 -0.4122 0.4578 -0.0187 0.8888 0.4245 0.883 -0.2001 -0.0061 -0.0054 0.0114 -3.234 -2.866 6.1 -1.154 -1.023 2.177 -1.079 -0.956 2.035 6 H 1 0.8743 0.1357 0.466 -0.4457 -0.1558 0.8815 -0.1922 0.9784 0.0758 -0.0067 -0.0054 0.0121 -3.6 -2.87 6.47 -1.285 -1.024 2.309 -1.201 -0.957 2.158 7 H 1 0.7943 -0.17 -0.5832 0.4529 0.8056 0.3821 0.4049 -0.5676 0.7169 -0.0092 -0.0078 0.017 -0.353 -0.303 0.656 -0.126 -0.108 0.234 -0.118 -0.101 0.219 8 N 14 -0.5302 -0.1036 0.8415 0.4501 0.8067 0.3829 0.7186 -0.5818 0.3811 -0.0018 -0.0013 0.0032 -0.075 -0.055 0.13 -0.027 -0.02 0.046 -0.025 -0.018 0.043 9 S 33 -0.4962 -0.1353 0.8576 0.4493 0.8052 0.387 0.7429 -0.5774 0.3388 -0.0074 -0.0019 0.0094 -3.732 -0.966 4.698 -1.332 -0.345 1.676 -1.245 -0.322 1.567 10 F 19 0.2586 0.9646 -0.0519 0.8981 -0.2599 -0.3547 0.3556 -0.0451 0.9335 -0.0052 -0.0017 0.0069 -2.595 -0.864 3.459 -0.926 -0.308 1.234 -0.866 -0.288 1.154 11 F 19 0.7511 -0.1134 -0.6503 0.4522 0.8062 0.3816 0.481 -0.5807 0.6568 -0.001 -0.001 0.002 -0.524 -0.494 1.018 -0.187 -0.176 0.363 -0.175 -0.165 0.34 12 F 19 0.4479 0.8071 0.3848 0.8918 -0.4341 -0.1274 -0.0642 -0.4002 0.9142 -0.0017 -0.0013 0.003 -0.835 -0.652 1.487 -0.298 -0.233 0.531 -0.278 -0.217 0.496 13 F 19 0.529 0.4448 0.7227 0.8451 -0.3543 -0.4004 0.0779 0.8226 -0.5633 -0.0052 -0.0017 0.0069 -2.608 -0.874 3.482 -0.931 -0.312 1.242 -0.87 -0.291 1.161 14 F 19 0.8008 -0.1754 -0.5726 0.4508 0.806 0.3836 0.3943 -0.5654 0.7245 -0.1699 0.0722 0.0978 -22.804 9.686 13.118 -8.137 3.456 4.681 -7.606 3.231 4.376 15 C 13 0.5719 0.4843 0.6622 -0.1587 0.8572 -0.4899 0.8049 -0.175 -0.5671 -0.1269 -0.1248 0.2517 -17.028 -16.753 33.781 -6.076 -5.978 12.054 -5.68 -5.588 11.268 16 C 13 0.2415 0.9699 0.0299 0.5479 -0.1617 0.8208 0.8009 -0.1818 -0.5705 -0.1269 -0.1248 0.2517 -17.029 -16.752 33.781 -6.076 -5.978 12.054 -5.68 -5.588 11.268 17 C 13 0.8015 -0.1762 -0.5715 0.2783 0.9557 0.0956 0.5293 -0.2357 0.815 -0.1272 0.0571 0.07 -17.064 7.669 9.395 -6.089 2.736 3.352 -5.692 2.558 3.134 18 C 13 -0.2065 0.8269 -0.5231 0.8094 -0.156 -0.5661 0.5497 0.5403 0.6371 -0.0114 -0.0041 0.0154 -6.066 -2.168 8.234 -2.165 -0.774 2.938 -2.023 -0.723 2.747 19 H 1 0.8014 -0.1763 -0.5715 0.5619 0.5495 0.6183 -0.205 0.8167 -0.5395 -0.1272 0.0571 0.07 -17.064 7.669 9.395 -6.089 2.736 3.352 -5.692 2.558 3.134 20 C 13 0.5437 -0.2236 0.8089 0.7894 -0.1912 -0.5834 0.2851 0.9557 0.0725 -0.0114 -0.0041 0.0154 -6.06 -2.171 8.23 -2.162 -0.775 2.937 -2.021 -0.724 2.745 21 H 1 0.4503 0.8067 0.3827 0.395 -0.5645 0.7248 0.8007 -0.1752 -0.5729 -0.143 -0.1292 0.2722 -19.187 -17.336 36.523 -6.846 -6.186 13.032 -6.4 -5.783 12.183 22 C 13 0.2562 0.9665 0.0166 0.7947 -0.2008 -0.5728 0.5503 -0.16 0.8195 -0.004 -0.0039 0.0079 -2.149 -2.064 4.213 -0.767 -0.737 1.503 -0.717 -0.689 1.405 23 H 1 0.5575 0.4875 0.6719 0.8144 -0.1643 -0.5565 -0.1609 0.8575 -0.4886 -0.004 -0.0039 0.0079 -2.148 -2.065 4.213 -0.767 -0.737 1.503 -0.717 -0.689 1.405 24 H 1 1.7495 -2.4299 3.0466 4.2717 -94.7583 -100.0122 -129.9682 3.9604 -2.3740 20.1024 13.4879 8.2340 -21.7220 3.9604 -2.3740 20.1024 -384.2290 -425.0852 1731.5797 -107.5137 -118.9535 494.3262 -121.7277 -295.0482 533.4340 -19.3603 -2322.3202 -3265.3679 -19425.1591 100.2381 1189.7993 58.4619 3123.5015 1106.8869 4175.7472 -878.2581 -3292.6714 -3850.3009 914.4974 307.4767 77.6006 0 -1299.2670568 0.796113 0. 0.751426 5.969E-9 3.606E-5 10.0279345,6.1218052,-16.1497397,2.9444324,-1.7650048,14.9456437 C01 [X(C9H9F5N1S1)] 0.6882893 -0.9560152 1.1986393 0.000000815 -0.000102252 0.000057825 -0.000058655 0.000046165 -0.000023867 0.000080965 0.000005343 0.000083916 0.000000780 0.000017920 -0.000010307 0.000002556 0.000023544 0.000000768 -0.000016759 -0.000003604 -0.000007574 -0.000025938 -0.000007252 -0.000017334 0.000024911 0.000035192 -0.000127086 -0.000064026 -0.000023920 0.000118878 -0.000003766 -0.000013971 0.000027883 0.000002201 -0.000048957 -0.000023407 -0.000055974 0.000059806 -0.000062432 0.000049226 -0.000005319 -0.000041691 0.000043394 0.000028991 0.000014999 0.000033952 0.000001305 0.000021936 -0.000000499 -0.000026900 -0.000000293 -0.000006883 0.000005382 0.000005650 0.000007412 0.000001353 0.000004010 0.000006314 0.000010820 -0.000003003 -0.000011329 -0.000005115 -0.000010747 -0.000002426 -0.000002429 0.000002672 -0.000004244 -0.000002760 -0.000005321 0.000000808 0.000001341 -0.000001434 -0.000001061 0.000000967 -0.000000316 -0.000001774 0.000004349 -0.000003722 249.16001599999987 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,10,11,12,13,14,8,9/E:(2,3)(4,5)(6,7)(10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3/rA:25nCC3CHHHHNSFFFFFC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s9;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:.8572,.6118,-5.6423;1.733,.8894,-4.4558;1.8243,2.3428,-4.8182;1.1681,-.1783,-6.3446;-.2076,.4652,-5.3855;2.8255,2.7884,-4.9323;1.2092,3.0007,-4.178;1.1863,1.9798,-6.1045;.0898,2.9669,-6.8906;-.9697,2.9674,-5.656;-.6544,1.7014,-7.5315;-.9625,3.916,-7.6493;1.0053,3.0824,-8.1995;.7845,4.283,-6.2978;2.2884,.0958,-3.4383;2.0276,-1.3008,-3.3734;3.1258,.6662,-2.4401;2.5774,-2.0764,-2.364;1.387,-1.7631,-4.1282;3.6681,-.1225,-1.437;3.3406,1.7372,-2.4677;3.3998,-1.4963,-1.39;2.3662,-3.1475,-2.33;4.3092,.3328,-.6788;3.8297,-2.1123,-.5977; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 UwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.16001599999987 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,10,11,12,13,14,8,9/E:(2,3)(4,5)(6,7)(10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3/rA:25nCC3CHHHHNSFFFFFC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s9;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:.8572,.6118,-5.6423;1.733,.8894,-4.4558;1.8243,2.3428,-4.8182;1.1681,-.1783,-6.3446;-.2076,.4652,-5.3855;2.8255,2.7884,-4.9323;1.2092,3.0007,-4.178;1.1863,1.9798,-6.1045;.0898,2.9669,-6.8906;-.9697,2.9674,-5.656;-.6544,1.7014,-7.5315;-.9625,3.916,-7.6493;1.0053,3.0824,-8.1995;.7845,4.283,-6.2978;2.2884,.0958,-3.4383;2.0276,-1.3008,-3.3734;3.1258,.6662,-2.4401;2.5774,-2.0764,-2.364;1.387,-1.7631,-4.1282;3.6681,-.1225,-1.437;3.3406,1.7372,-2.4677;3.3998,-1.4963,-1.39;2.3662,-3.1475,-2.33;4.3092,.3328,-.6788;3.8297,-2.1123,-.5977; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 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 1 1 1 1 2 2 3 3 3 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 2 4 5 8 3 15 6 7 8 9 10 11 12 13 14 16 17 18 19 20 21 22 23 22 24 25 1.5007 1.1018 1.1051 1.481 1.5006 1.4048 1.1018 1.105 1.481 1.6716 1.6269 1.6019 1.6075 1.6014 1.6019 1.4222 1.4223 1.3865 1.0926 1.3865 1.0927 1.4006 1.0922 1.4005 1.0923 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 4 5 8 5 8 8 3 15 15 6 7 8 7 8 8 3 9 9 10 11 13 14 11 12 14 12 13 13 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 118.1625 113.7708 86.9148 108.9577 113.6245 114.1519 91.3583 134.3357 134.2681 118.1654 113.7565 86.9177 108.9585 113.6248 114.1603 92.9269 123.1247 123.1145 94.0411 91.5118 92.9826 91.528 90.0725 86.0773 90.0747 88.4812 89.7508 86.8989 88.4783 89.7293 121.0203 120.9647 118.0148 120.6513 119.4314 119.9173 120.6584 119.412 119.9296 120.4931 119.6395 119.8674 120.4852 119.6446 119.8701 119.6971 120.1488 120.1541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 8 10 11 8 10 11 9 9 9 9 9 9 12 13 14 12 13 14 10 8 8 10 8 8 -1 -1 -1 -2 -2 -2 180.1184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.0237 183.0398 180.0067 180.0087 179.6376 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 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 15 15 15 1 1 3 3 2 2 6 6 7 7 1 1 1 1 3 3 3 3 2 2 17 17 2 2 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 3 15 3 15 3 15 3 9 3 9 3 9 6 7 8 6 7 8 16 17 16 17 1 9 1 9 1 9 10 11 13 14 10 11 13 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 125.5245 -52.3904 -104.7994 77.2858 10.2878 -167.6271 -10.4367 -143.7935 -129.9299 96.7132 104.2856 -29.0712 -125.5273 104.8075 -10.288 52.3899 -77.2753 167.6292 -1.566 178.6005 -178.6544 1.5121 10.4369 143.8008 129.9348 -96.7013 -104.2721 29.0918 59.841 -30.3386 -120.1677 150.0238 -60.0526 -150.2321 119.9387 30.1303 -179.8523 0.1297 -0.014 179.968 179.8541 -0.1195 0.0157 -179.9579 0.0057 -179.9943 -179.9762 0.0238 -0.0092 179.9916 179.9643 -0.0349 0.0012 179.996 -179.9987 -0.004 0.0005 -179.9943 179.9997 0.0049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00183 0.00408 0.00599 0.00980 0.01309 0.01435 0.01784 0.01815 0.02280 0.02349 0.02496 0.02524 0.02680 0.02828 0.02932 0.05320 0.05395 0.06148 0.06170 0.06324 0.06669 0.07887 0.10903 0.11465 0.11524 0.12188 0.12333 0.12548 0.12614 0.12963 0.13215 0.17473 0.17930 0.18074 0.19041 0.19252 0.19630 0.19659 0.21085 0.22424 0.24452 0.24728 0.24772 0.27660 0.29157 0.29939 0.30673 0.31735 0.33029 0.33105 0.33440 0.34051 0.34820 0.35699 0.36227 0.36429 0.36446 0.36497 0.36662 0.38283 0.40341 0.42031 0.43211 0.43472 0.43546 0.45278 0.46250 0.48511 0.52601 Angle between quadratic step and forces= 72.14 degrees. 1 2 0.00060724 0.00000051 0.00000031 0.00000012 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 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 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 2.83587 2.08212 2.08829 2.79873 2.83581 2.65470 2.08211 2.08823 2.79865 3.15896 3.07447 3.02713 3.03772 3.02616 3.02718 2.68766 2.68777 2.62019 2.06478 2.62018 2.06482 2.64666 2.06405 2.64664 2.06405 2.06321 2.06233 1.98568 1.51695 1.90167 1.98312 1.99233 1.59450 2.34460 2.34342 2.06238 1.98543 1.51700 1.90168 1.98313 1.99247 1.62188 2.14893 2.14875 1.64133 1.59718 1.62285 1.59746 1.57206 1.50233 1.57210 1.54429 1.56645 1.51667 1.54424 1.56607 2.11220 2.11123 2.05975 2.10576 2.08447 2.09295 2.10589 2.08413 2.09317 2.10300 2.08810 2.09208 2.10286 2.08819 2.09213 2.08911 2.09699 2.09708 3.14366 3.26418 3.19465 3.14171 3.14174 3.13527 2.19082 -0.91438 -1.82909 1.34889 0.17956 -2.92564 -0.18215 -2.50967 -2.26770 1.68796 1.82013 -0.50739 -2.19087 1.82924 -0.17956 0.91438 -1.34871 2.92568 -0.02733 3.11717 -3.11811 0.02639 0.18216 2.50980 2.26779 -1.68776 -1.81989 0.50775 1.04442 -0.52951 -2.09732 2.61841 -1.04812 -2.62204 2.09333 0.52587 -3.13901 0.00226 -0.00024 3.14103 3.13905 -0.00209 0.00027 -3.14086 0.00010 -3.14149 -3.14118 0.00042 -0.00016 3.14145 3.14097 -0.00061 0.00002 3.14152 -3.14157 -0.00007 0.00001 -3.14149 3.14159 0.00009 -0.00001 -0.00001 -0.00000 0.00004 -0.00000 0.00002 -0.00002 -0.00000 0.00005 0.00000 0.00002 0.00005 0.00010 0.00006 0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00004 -0.00003 0.00040 -0.00012 0.00008 -0.00007 -0.00002 0.00043 0.00029 0.00001 0.00015 0.00025 0.00018 0.00015 0.00004 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00027 -0.00010 0.00007 0.00017 -0.00020 -0.00028 0.00009 -0.00021 0.00008 0.00017 -0.00002 0.00005 0.00019 -0.00010 -0.00037 -0.00032 -0.00055 -0.00058 0.00008 -0.00001 -0.00018 -0.00001 0.00007 0.00010 0.00007 0.00001 -0.00007 0.00001 0.00001 -0.00007 -0.00014 0.00011 0.00003 0.00001 -0.00009 0.00008 -0.00006 0.00004 0.00002 -0.00004 0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00018 -0.00010 -0.00002 -0.00000 0.00000 -0.00015 0.00018 0.00132 0.00061 0.00175 0.00032 0.00146 -0.00029 0.00120 -0.00059 0.00090 -0.00041 0.00108 -0.00026 -0.00070 -0.00032 -0.00141 -0.00185 -0.00147 -0.00014 -0.00007 0.00145 0.00152 0.00028 -0.00118 0.00048 -0.00099 0.00034 -0.00113 -0.00086 -0.00093 -0.00086 -0.00078 0.00095 0.00088 0.00095 0.00102 0.00005 0.00012 -0.00002 0.00005 -0.00004 -0.00003 0.00003 0.00004 0.00001 0.00001 -0.00006 -0.00007 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00015 -0.00004 -0.00003 0.00040 -0.00012 0.00008 -0.00007 -0.00002 0.00043 0.00029 0.00001 0.00015 0.00025 0.00018 0.00015 0.00004 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00027 -0.00010 0.00007 0.00017 -0.00020 -0.00028 0.00009 -0.00021 0.00008 0.00017 -0.00002 0.00005 0.00019 -0.00010 -0.00037 -0.00032 -0.00056 -0.00058 0.00008 -0.00001 -0.00018 -0.00001 0.00007 0.00010 0.00007 0.00001 -0.00007 0.00001 0.00001 -0.00007 -0.00014 0.00011 0.00003 0.00001 -0.00009 0.00008 -0.00006 0.00004 0.00002 -0.00004 0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00018 -0.00010 -0.00002 -0.00000 0.00000 -0.00015 0.00018 0.00132 0.00061 0.00175 0.00032 0.00146 -0.00029 0.00120 -0.00059 0.00090 -0.00041 0.00108 -0.00026 -0.00070 -0.00032 -0.00141 -0.00185 -0.00147 -0.00014 -0.00007 0.00145 0.00152 0.00028 -0.00118 0.00048 -0.00099 0.00034 -0.00113 -0.00086 -0.00093 -0.00086 -0.00078 0.00095 0.00088 0.00095 0.00102 0.00005 0.00012 -0.00002 0.00005 -0.00004 -0.00003 0.00003 0.00004 0.00001 0.00001 -0.00006 -0.00007 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 2.83573 2.08208 2.08826 2.79914 2.83569 2.65478 2.08204 2.08820 2.79909 3.15925 3.07447 3.02727 3.03797 3.02634 3.02733 2.68770 2.68772 2.62018 2.06476 2.62017 2.06481 2.64664 2.06404 2.64663 2.06405 2.06319 2.06260 1.98557 1.51702 1.90184 1.98292 1.99205 1.59459 2.34439 2.34350 2.06255 1.98540 1.51705 1.90188 1.98302 1.99211 1.62156 2.14838 2.14817 1.64141 1.59718 1.62267 1.59745 1.57213 1.50243 1.57217 1.54430 1.56638 1.51668 1.54425 1.56600 2.11206 2.11134 2.05978 2.10578 2.08438 2.09303 2.10583 2.08417 2.09318 2.10296 2.08812 2.09211 2.10291 2.08817 2.09211 2.08912 2.09700 2.09706 3.14383 3.26408 3.19463 3.14170 3.14175 3.13512 2.19100 -0.91306 -1.82848 1.35064 0.17988 -2.92419 -0.18244 -2.50847 -2.26829 1.68886 1.81972 -0.50631 -2.19113 1.82853 -0.17988 0.91297 -1.35056 2.92422 -0.02747 3.11709 -3.11666 0.02791 0.18244 2.50862 2.26827 -1.68874 -1.81955 0.50662 1.04356 -0.53044 -2.09818 2.61763 -1.04717 -2.62117 2.09427 0.52690 -3.13897 0.00239 -0.00026 3.14109 3.13900 -0.00212 0.00030 -3.14082 0.00011 -3.14149 -3.14124 0.00035 -0.00018 3.14142 3.14093 -0.00065 0.00001 3.14152 -3.14157 -0.00007 0.00002 -3.14148 -3.14158 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.002213 0.000607 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.833851e-07 def2SVP (5D, 7F) 25 25 25 1.00e+00 60 F 0.000000 1.500680 0.000000 2.147264 1.500645 0.000000 1.101811 2.242056 3.019273 0.000000 1.105075 2.193202 2.824115 1.796188 0.000000 3.019308 2.242054 1.101807 3.680094 3.847387 0.000000 2.824040 2.192972 1.105042 3.847302 3.145519 1.796167 0.000000 1.481027 2.050912 1.480983 2.171473 2.180349 2.171435 2.180384 0.000000 2.773744 3.597835 2.773573 3.369364 2.934722 3.369105 2.934686 1.671647 0.000000 2.981088 3.614328 2.983048 3.865172 2.629715 3.867732 2.633112 2.413431 1.626937 0.000000 2.653493 3.977296 3.730540 2.874553 2.516585 4.477412 4.050541 2.345579 1.601887 2.284636 0.000000 4.272902 5.159960 4.272789 4.796361 4.195663 4.796159 4.195732 3.279136 1.607491 2.207516 2.239099 0.000000 3.558809 4.399341 3.556765 3.754890 4.029859 3.751568 4.027426 2.374319 1.601377 3.222252 2.260119 2.206790 0.000000 3.729983 3.976065 2.652317 4.477950 4.048750 2.874727 2.513571 2.345921 1.601915 2.284699 3.202659 2.239061 2.259712 0.000000 2.678088 1.404808 2.677391 3.126774 3.187095 3.125795 3.185976 3.445689 4.999522 4.876439 5.290719 6.549453 5.764971 5.288757 0.000000 3.189990 2.460807 3.924891 3.290464 3.487589 4.448456 4.452050 4.350816 5.859987 5.693198 5.787586 7.378381 6.599192 6.424695 1.422250 0.000000 3.924734 2.460183 3.187519 4.448688 4.452700 3.287094 3.484771 4.349160 5.858095 5.693033 6.425198 7.376430 6.595836 5.783142 1.422308 2.438452 0.000000 4.575198 3.726174 5.110698 4.629694 4.831603 5.506715 5.562340 5.690276 7.218904 6.989924 7.170653 8.739251 7.945905 7.689653 2.440497 1.386547 2.797892 0.000000 2.865838 2.694940 4.186314 2.733474 3.014672 4.840651 4.767376 4.237354 5.629024 5.501432 5.267986 7.083125 6.340320 6.451734 2.178040 1.092636 3.431368 2.151178 0.000000 5.111293 3.725824 4.572780 5.507997 5.563882 4.626091 4.828505 5.689052 7.217407 6.989828 7.691131 8.737639 7.943155 7.166009 2.440626 2.798067 1.386538 2.422107 3.890700 0.000000 4.184717 2.693573 2.861971 4.839309 4.766622 2.728446 3.010755 4.233945 5.625113 5.500699 6.450025 7.079099 6.333748 5.261615 2.177900 3.431249 1.092657 3.890547 4.338821 2.151318 0.000000 5.384344 4.227171 5.382729 5.591605 5.729240 5.588984 5.726730 6.261790 7.818769 7.564170 8.023679 9.354299 8.547969 8.020416 2.822365 2.419683 2.419570 1.400552 3.408863 1.400541 3.408882 0.000000 5.232652 4.606137 6.052102 5.135066 5.386227 6.497527 6.523386 6.475221 7.960327 7.719006 7.725984 9.448240 8.666878 8.570728 3.428317 2.147891 3.890130 1.092247 2.471661 3.412136 4.982782 2.162905 0.000000 6.052272 4.605605 5.229658 6.498345 6.524607 5.130619 5.382572 6.473270 7.957870 7.718819 8.571373 9.445547 8.662347 7.720136 3.428463 3.890308 2.147940 3.412160 4.982938 1.092250 2.471952 2.162928 4.314322 0.000000 6.457932 5.318973 6.456210 6.622094 6.772420 6.619258 6.769726 7.352458 8.909893 8.626984 9.095537 10.441856 9.630693 9.092022 3.914167 3.407420 3.407372 2.165543 4.307378 2.165589 4.307527 1.091802 2.492841 2.492964 0.000000 1.5350504 0.2084719 0.1983216 1 -1299.26705680 0.7961 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 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 and R2 ints in memory in canonical form, NReq=2865104028. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.48D-14 1.28D-09 XBig12= 1.29D+02 3.27D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.48D-14 1.28D-09 XBig12= 1.06D+01 3.80D-01. 75 vectors produced by pass 2 Test12= 3.48D-14 1.28D-09 XBig12= 3.20D-01 1.20D-01. 75 vectors produced by pass 3 Test12= 3.48D-14 1.28D-09 XBig12= 6.07D-03 1.23D-02. 75 vectors produced by pass 4 Test12= 3.48D-14 1.28D-09 XBig12= 6.71D-05 1.67D-03. 75 vectors produced by pass 5 Test12= 3.48D-14 1.28D-09 XBig12= 6.72D-07 1.82D-04. 75 vectors produced by pass 6 Test12= 3.48D-14 1.28D-09 XBig12= 5.17D-09 6.33D-06. 58 vectors produced by pass 7 Test12= 3.48D-14 1.28D-09 XBig12= 3.80D-11 7.91D-07. 12 vectors produced by pass 8 Test12= 3.48D-14 1.28D-09 XBig12= 3.46D-13 6.22D-08. 3 vectors produced by pass 9 Test12= 3.48D-14 1.28D-09 XBig12= 3.02D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.83D-15 Solved reduced A of dimension 598 with 78 vectors. Isotropic polarizability for W= 0.000000 147.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.533 -9.197 166.674 51.826 -36.483 160.135 112.034 0.372 148.748 33.051 -17.171 138.095 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 C C C H H H H N S F F F F F C C C C H C H C H H H 13 13 13 1 1 1 1 14 33 19 19 19 19 19 13 13 13 13 1 13 1 13 1 1 1 -0.03473 0.14863 -0.03472 0.01148 0.01618 0.01148 0.01617 0.01065 -0.00413 0.00141 0.00079 0.00007 0.00019 0.00081 -0.06759 0.04691 0.04692 -0.03607 -0.00359 -0.03607 -0.00359 0.04788 0.00174 0.00174 -0.00382 -39.04646 167.08998 -39.03716 51.33017 72.30152 51.31714 72.29861 3.44144 -1.41691 5.94865 3.32876 0.28047 0.81101 3.39689 -75.98639 52.73970 52.74458 -40.55483 -16.05356 -40.55265 -16.05812 53.82676 7.78057 7.77912 -17.09479 -13.93275 59.62186 -13.92943 18.31588 25.79898 18.31123 25.79794 1.22799 -0.50559 2.12263 1.18778 0.10008 0.28939 1.21210 -27.11383 18.81884 18.82058 -14.47097 -5.72831 -14.47020 -5.72993 19.20673 2.77630 2.77579 -6.09984 -13.02450 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-0.689 1.405 24 H 1 -9.0150 -2.2189 -0.0017 0.0003 0.0021 3.0997 32.8441 44.9206 76.7411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8192 44.8878 76.7305 122.9733 128.2976 199.4054 209.0704 231.3195 314.1218 329.8738 344.0757 377.8913 418.8237 448.5399 471.4755 482.1803 501.5338 505.7765 515.8155 579.5547 581.3467 602.3428 626.8453 636.0092 689.9654 700.8146 711.3892 780.9799 847.5099 854.9285 893.4761 922.4721 925.7670 932.0159 958.4315 994.3648 1009.6304 1015.2406 1028.7548 1039.0392 1054.8519 1099.4503 1122.5844 1146.8002 1153.5995 1164.5131 1168.2331 1191.2138 1194.8242 1297.3347 1309.9528 1339.0239 1363.4159 1459.2870 1474.0501 1483.7709 1485.1205 1547.8635 1622.8865 1644.2715 3034.8468 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