Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 18-Feb-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 249.16001599999987 1 1 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:1.3,2.3,3.3,4.3,5.3,8.3,15.4/rA:27nCCCHHHHN4SFFFFFC3C3C3C3HC3HC3HHHHH/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;s8;s2;/rC:.9375,.7019,-5.7205;2.0486,1.001,-4.696;1.7049,2.4941,-4.8543;1.1371,.013,-6.5473;-.0256,.4887,-5.2416;2.5107,3.2209,-4.9965;.9806,2.8365,-4.1063;.979,2.1575,-6.1416;-.5386,3.0425,-6.6161;-1.1707,2.6521,-5.2165;-1.0901,1.6989,-7.2434;-1.8414,3.806,-7.0251;.147,3.4007,-7.9986;.0703,4.3571,-5.9787;1.9471,.3865,-3.3318;2.3356,1.1169,-2.205;1.4888,-.9263,-3.1868;2.2519,.5414,-.9393;2.7103,2.1387,-2.3074;1.4077,-1.499,-1.9199;1.1961,-1.5128,-4.0617;1.7868,-.7656,-.7957;2.5515,1.117,-.0617;1.0465,-2.5231,-1.8108;1.7196,-1.2148,.1969;1.614,2.2732,-6.9448;3.0036,.8057,-5.1374; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/Properties/HPhNSF5_Naddition_SF5H_anti_P.log chk=HPhNSF5_Naddition_SF5H_anti_P.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 R27 R28 1 1 1 1 2 2 2 3 3 3 8 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 2 4 5 8 3 15 27 6 7 8 9 26 10 11 12 13 14 16 17 18 19 20 21 22 23 22 24 25 1.5407 1.0945 1.0965 1.5158 1.5403 1.4997 1.07 1.0944 1.096 1.5157 1.8197 1.0304 1.5846 1.5821 1.5645 1.5842 1.5827 1.3979 1.398 1.3929 1.0932 1.3928 1.0932 1.3946 1.0914 1.3948 1.0914 1.0916 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 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 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 6 6 7 1 1 1 3 3 9 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 2 2 2 3 3 3 3 3 3 8 8 8 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 27 15 27 27 6 7 8 7 8 8 3 9 26 9 26 26 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 25 119.5307 112.3783 88.7746 111.5761 112.9297 109.396 87.6424 118.4611 109.5066 118.3923 109.4939 111.1581 119.5215 112.3438 88.7903 111.5771 112.9364 109.4251 89.4497 121.1064 109.9516 120.8518 109.995 104.8404 89.0013 88.9147 88.659 88.7471 90.1075 91.0851 90.1391 91.1755 89.8181 91.2546 91.1622 89.8399 120.0259 120.0818 119.8803 119.9895 120.5378 119.4722 119.9702 120.5728 119.4564 120.0523 119.7461 120.2015 120.0723 119.7384 120.1892 120.0316 119.9867 119.9817 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 A55 A56 A57 A58 A59 A60 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 -2 180.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.6603 177.6618 179.9095 179.9699 179.7126 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 4 5 5 5 8 8 8 2 2 2 4 4 4 5 5 5 1 1 1 15 15 15 27 27 27 1 1 3 3 27 27 2 2 2 6 6 6 7 7 7 1 1 1 1 3 3 3 3 26 26 26 26 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 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 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 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 27 3 15 27 3 15 27 3 9 26 3 9 26 3 9 26 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 1 9 26 1 9 26 1 9 26 10 11 13 14 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 25 133.0574 -105.6764 23.1962 -93.2888 27.9774 156.85 17.224 138.4902 -92.6371 -17.498 -143.8805 93.6207 -139.2505 94.3669 -28.1318 95.8422 -30.5403 -153.0391 -133.0736 93.3218 -17.2249 105.5989 -28.0056 -138.5524 -23.2001 -156.8046 92.6486 -141.9531 39.3096 -38.0774 143.1852 89.944 -88.7933 17.5018 144.0911 -93.576 139.2533 -94.1575 28.1755 -95.8111 30.7781 153.1111 55.5813 -34.5452 -124.3886 145.7422 -54.7451 -144.8716 125.285 35.4159 -179.5176 90.3559 0.5125 -89.3566 -179.442 0.3011 -0.7021 179.041 179.3787 -0.3509 0.6395 -179.0901 0.3088 -179.6828 -179.4371 0.5713 -0.1838 179.8129 179.5488 -0.4545 0.1483 -179.8673 -179.8602 0.1242 -0.2109 179.8047 179.7925 -0.1919 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|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 27 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00734 0.00917 0.01704 0.02034 0.02146 0.02157 0.02164 0.02167 0.02170 0.02172 0.02207 0.02269 0.02285 0.02827 0.03566 0.03819 0.04391 0.04588 0.05024 0.05784 0.05998 0.06532 0.06669 0.06983 0.07862 0.08073 0.09072 0.10584 0.11322 0.13802 0.13966 0.14397 0.15141 0.15923 0.15989 0.16001 0.16003 0.16017 0.19701 0.21190 0.21986 0.22024 0.22920 0.24887 0.25095 0.26370 0.26475 0.27601 0.29407 0.29558 0.32760 0.33269 0.34093 0.34291 0.34318 0.34439 0.34448 0.34541 0.34627 0.34652 0.34653 0.36664 0.42226 0.42259 0.42804 0.46077 0.46235 0.46511 0.47238 0.52942 0.54096 0.54666 0.54944 0.61271 -6.29005904e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.90959 2.06822 2.07180 2.87000 2.90808 2.84715 2.08019 2.06795 2.07128 2.86908 3.43501 1.94393 2.99522 2.99202 2.96036 2.99934 2.99301 2.64239 2.64257 2.63416 2.06627 2.63431 2.06640 2.63463 2.06308 2.63507 2.06299 2.06302 2.09656 1.97621 1.55301 1.93480 1.95594 1.90936 1.53660 2.06047 1.92296 2.05488 1.92491 1.93143 2.09735 1.97415 1.55384 1.93655 1.95564 1.90781 1.56324 2.11455 1.92640 2.11059 1.92424 1.81731 1.55634 1.55536 1.55018 1.55288 1.57475 1.58790 1.57534 1.58794 1.56566 1.58876 1.58697 1.56628 2.09949 2.10229 2.08121 2.10125 2.10143 2.08051 2.10026 2.10121 2.08171 2.09630 2.08910 2.09778 2.09709 2.08927 2.09682 2.09024 2.09631 2.09664 3.14424 3.10652 3.10825 3.13987 3.14094 3.13262 2.28172 -1.89613 0.34578 -1.65953 0.44581 2.68772 0.27295 2.37829 -1.66298 -0.27660 -2.48595 1.66936 -2.41122 1.66262 -0.46525 1.71877 -0.49057 -2.61844 -2.28217 1.65782 -0.27304 1.89071 -0.45249 -2.38335 -0.34812 -2.69132 1.66101 -2.46869 0.69444 -0.65917 2.50396 1.57657 -1.54349 0.27675 2.48929 -1.67125 2.41255 -1.65809 0.46455 -1.71652 0.49602 2.61867 0.97628 -0.59870 -2.16467 2.55187 -0.95414 -2.52911 2.18810 0.62146 -3.12761 1.58061 0.01464 -1.55201 -3.12592 0.01384 -0.00560 3.13416 3.12628 -0.01247 0.00599 -3.13275 0.00119 -3.13835 -3.13859 0.00505 -0.00198 3.13807 3.13680 -0.00634 0.00288 -3.13752 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1.93144 2.09736 1.97417 1.55384 1.93656 1.95561 1.90780 1.56322 2.11453 1.92641 2.11059 1.92427 1.81731 1.55632 1.55538 1.55021 1.55285 1.57473 1.58790 1.57531 1.58795 1.56568 1.58876 1.58698 1.56630 2.09949 2.10228 2.08121 2.10125 2.10144 2.08050 2.10026 2.10120 2.08171 2.09630 2.08910 2.09779 2.09709 2.08928 2.09682 2.09024 2.09631 2.09663 3.14422 3.10653 3.10824 3.13984 3.14095 3.13267 2.28169 -1.89617 0.34573 -1.65949 0.44583 2.68773 0.27299 2.37832 -1.66296 -0.27664 -2.48596 1.66936 -2.41122 1.66264 -0.46522 1.71880 -0.49052 -2.61838 -2.28218 1.65777 -0.27308 1.89074 -0.45250 -2.38334 -0.34811 -2.69135 1.66098 -2.46878 0.69445 -0.65928 2.50394 1.57649 -1.54347 0.27678 2.48929 -1.67122 2.41259 -1.65809 0.46459 -1.71650 0.49600 2.61868 0.97630 -0.59865 -2.16465 2.55187 -0.95407 -2.52902 2.18817 0.62150 -3.12759 1.58065 0.01465 -1.55202 -3.12588 0.01386 -0.00566 3.13408 3.12625 -0.01247 0.00606 -3.13266 0.00121 -3.13836 -3.13856 0.00506 -0.00201 3.13808 3.13674 -0.00635 0.00290 -3.13756 -3.14073 0.00200 -0.00250 3.13796 3.14060 -0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.000196 0.000051 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.691532e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 8 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 2 4 5 8 3 15 27 6 7 8 9 26 10 11 12 13 14 16 17 18 19 20 21 22 23 22 24 25 1.5397 1.0945 1.0963 1.5187 1.5389 1.5066 1.1008 1.0943 1.0961 1.5183 1.8177 1.0287 1.585 1.5833 1.5666 1.5872 1.5838 1.3983 1.3984 1.3939 1.0934 1.394 1.0935 1.3942 1.0917 1.3944 1.0917 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 6 6 7 1 1 1 3 3 9 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 2 2 2 3 3 3 3 3 3 8 8 8 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 27 15 27 27 6 7 8 7 8 8 3 9 26 9 26 26 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 25 120.1238 113.2286 88.981 110.856 112.0669 109.3983 88.0406 118.0561 110.1777 117.7361 110.2893 110.6629 120.1691 113.1104 89.0285 110.9562 112.0497 109.3092 89.5669 121.1549 110.3748 120.9281 110.2506 104.1242 89.1715 89.1157 88.819 88.9736 90.2263 90.9801 90.2601 90.9824 89.7055 91.0295 90.9269 89.7411 120.2919 120.4524 119.2444 120.3928 120.4029 119.2042 120.3362 120.3903 119.2733 120.1093 119.6965 120.1941 120.1545 119.7066 120.1388 119.7617 120.1096 120.1286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 A58 A59 8 10 11 8 10 9 9 9 9 9 12 13 14 12 13 10 8 8 10 8 -1 -1 -1 -2 -2 180.1516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9905 178.0893 179.9012 179.9628 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 4 5 5 5 8 8 8 2 2 2 4 4 4 5 5 5 1 1 1 15 15 15 27 27 27 1 1 3 3 27 27 2 2 2 6 6 6 7 7 7 1 1 1 1 3 3 3 3 26 26 26 26 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 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 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 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 27 3 15 27 3 15 27 3 9 26 3 9 26 3 9 26 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 1 9 26 1 9 26 1 9 26 10 11 13 14 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 18 130.7328 -108.6401 19.8119 -95.0841 25.543 153.995 15.6392 136.2662 -95.2817 -15.8482 -142.4343 95.6474 -138.1525 95.2614 -26.6569 98.4785 -28.1076 -150.0258 -130.759 94.986 -15.6441 108.3295 -25.9256 -136.5556 -19.946 -154.2011 95.1689 -141.4455 39.7883 -37.7674 143.4665 90.3308 -88.4354 15.8565 142.6258 -95.7556 138.229 -95.0016 26.617 -98.3495 28.4199 150.0385 55.9365 -34.3027 -124.0263 146.2115 -54.6683 -144.9074 125.369 35.6068 -179.1987 90.5622 0.8386 -88.9236 -179.1021 0.793 -0.3211 179.574 179.1224 -0.7143 0.3434 -179.4933 0.0684 -179.8143 -179.8279 0.2893 -0.1133 179.7982 179.7252 -0.3632 0.1649 -179.7667 -179.9529 0.1155 -0.1426 179.789 179.9463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.16001599999987 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:1.3,2.3,3.3,4.3,5.3,8.3,15.4/rA:27nCCCHHHHN4SFFFFFC3C3C3C3HC3HC3HHHHH/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;s8;s2;/rC:.9375,.7019,-5.7205;2.0486,1.001,-4.696;1.7049,2.4941,-4.8543;1.1371,.013,-6.5473;-.0256,.4887,-5.2416;2.5107,3.2209,-4.9965;.9806,2.8365,-4.1063;.979,2.1575,-6.1416;-.5386,3.0425,-6.6161;-1.1707,2.6521,-5.2164;-1.0901,1.6989,-7.2434;-1.8414,3.806,-7.0251;.147,3.4006,-7.9987;.0703,4.3571,-5.9787;1.9471,.3865,-3.3318;2.3356,1.1169,-2.205;1.4888,-.9263,-3.1868;2.2519,.5414,-.9393;2.7103,2.1387,-2.3074;1.4077,-1.499,-1.9199;1.1961,-1.5128,-4.0617;1.7868,-.7656,-.7957;2.5515,1.117,-.0618;1.0465,-2.5231,-1.8108;1.7196,-1.2148,.1969;1.614,2.2732,-6.9448;3.0036,.8057,-5.1374; 0.000000 1.540675 0.000000 2.133323 1.540336 0.000000 1.094522 2.287790 3.056848 0.000000 1.096517 2.205083 2.676924 1.811909 0.000000 3.056821 2.287294 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5.605971 4.870351 6.120466 6.921870 6.600928 5.465486 1.397884 0.000000 3.061813 2.511057 3.811316 3.506896 2.918502 4.638758 3.906677 4.301232 5.623311 4.898713 5.477055 6.943883 6.608823 6.141731 1.398047 2.419886 0.000000 4.961225 3.790201 4.409044 5.742049 4.868209 4.869059 4.112600 5.594348 6.802111 5.870594 7.228472 8.028089 7.901951 6.686934 2.416778 1.392918 2.790659 0.000000 4.105667 2.727216 2.761097 4.996974 4.337831 2.905508 2.591209 4.207013 5.471423 4.877328 6.245028 6.764163 6.368115 5.036762 2.168404 1.093163 3.414647 2.152569 0.000000 4.417051 3.790497 4.964289 4.875658 4.127854 5.741056 4.874359 5.601548 6.816753 5.894700 6.693696 8.047581 7.908718 7.249614 2.416558 2.790255 1.392770 2.416079 3.883346 0.000000 2.779165 2.729174 4.116123 2.917110 2.625038 5.000989 4.354880 4.224287 5.503202 4.927665 5.066065 6.804295 6.382985 6.276799 2.168961 3.414901 1.093210 3.883801 4.324842 2.152305 0.000000 5.208500 4.289702 5.206152 5.840217 4.962199 5.836288 4.958252 6.146186 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0.73315 0.74241 0.77050 0.78540 0.78617 0.79716 0.80136 0.82756 0.84289 0.86747 0.87221 0.89256 0.91768 0.92755 0.93932 0.95589 0.98376 1.00249 1.02347 1.02756 1.09437 1.09627 1.11507 1.15183 1.16883 1.17762 1.17953 1.18591 1.18997 1.19892 1.23092 1.25318 1.26579 1.28335 1.29563 1.31019 1.32390 1.33214 1.33811 1.35276 1.36122 1.37687 1.42119 1.42896 1.44864 1.45436 1.48172 1.51221 1.52801 1.55003 1.57228 1.58584 1.65559 1.68493 1.69998 1.70580 1.73643 1.74829 1.75551 1.77258 1.77949 1.78507 1.80178 1.80790 1.81796 1.81986 1.83080 1.83473 1.84725 1.86739 1.87317 1.89235 1.91355 1.96147 1.97393 1.97729 1.98711 2.00176 2.01268 2.02377 2.03183 2.03417 2.03494 2.05435 2.05938 2.09043 2.11572 2.12859 2.15719 2.18740 2.20743 2.20852 2.21619 2.30242 2.31310 2.32252 2.34811 2.35705 2.37727 2.39145 2.39585 2.40318 2.44744 2.47532 2.51768 2.52234 2.55972 2.60089 2.66551 2.66576 2.67888 2.69941 2.70045 2.74895 2.78616 2.78888 2.80624 2.83439 2.90800 2.92640 2.93030 2.94947 2.96584 2.98135 2.98660 3.00556 3.00779 3.01452 3.02371 3.02719 3.02795 3.02898 3.03073 3.04235 3.05956 3.06849 3.08042 3.08120 3.11490 3.13613 3.16108 3.17908 3.18856 3.25502 3.27126 3.27792 3.29819 3.32277 3.33720 3.50371 3.52953 3.54085 3.68807 3.75289 3.84409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H H 0.166814 -0.192630 0.164497 0.136865 0.127440 0.136805 0.127876 -0.405975 1.609799 -0.265097 -0.265132 -0.238475 -0.274110 -0.265479 -0.007747 -0.042442 -0.041193 -0.020628 0.034528 -0.020837 0.034520 -0.016082 0.046371 0.046477 0.047947 0.261061 0.114826 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4052 8.3054 -26.7780 28.7588 -83.2954 -68.7211 71.4944 13.0513 -33.4248 -50.3922 -56.4547 -41.8804 98.3351 13.0513 -33.4248 -50.3922 -200.1111 -381.6954 286.9658 -39.8648 -108.4931 372.4997 136.3474 162.8333 304.0202 -65.3476 -1347.0320 -2868.1368 -8625.1184 140.4308 285.3893 129.1737 2505.6683 -887.2141 907.2567 -652.9481 -2314.5479 -2230.4114 770.2374 -15.4786 385.5098 0 -1300.3138796 3.967E-9 1.73E-5 -41.9727214,-31.1370388,73.1097603,9.7032887,-24.8504929,-37.4653742 C01 [X(C9H11F5N1S1)] 1.4344415 -0.0352989 -1.2317206 -0.000009621 0.000005950 0.000013523 -0.000019652 0.000007022 0.000000873 -0.000000619 0.000002209 0.000016636 -0.000010896 0.000025770 -0.000008693 -0.000010119 0.000009789 -0.000004068 -0.000007690 0.000004277 0.000005841 -0.000002867 0.000000490 0.000014134 -0.000007052 0.000025873 0.000002698 -0.000006673 0.000015266 0.000023489 0.000002598 0.000009712 0.000018909 -0.000018286 0.000019471 0.000019139 -0.000016554 0.000025183 0.000034897 -0.000019569 0.000032214 0.000020672 -0.000007357 0.000008118 0.000036218 -0.000005900 -0.000004047 -0.000018954 0.000012464 -0.000018389 -0.000002343 0.000005123 -0.000012636 -0.000010574 0.000018492 -0.000023482 -0.000012464 0.000012497 -0.000016090 0.000001279 0.000010099 -0.000018252 -0.000032033 0.000002738 -0.000002236 -0.000023117 0.000016442 -0.000025581 -0.000018788 0.000022281 -0.000034505 -0.000008108 0.000012563 -0.000019968 -0.000029054 0.000023830 -0.000037016 -0.000022658 -0.000017026 0.000020342 0.000006556 0.000020754 0.000000515 -0.000024008 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:1.3,2.3,3.3,4.3,5.3,8.3,15.4/rA:27nCCCHHHHN4SFFFFFC3C3C3C3HC3HC3HHHHH/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;s8;s2;/rC:.9745,.6927,-5.7475;2.079,.9927,-4.7176;1.7464,2.487,-4.875;1.1794,.0325,-6.5961;.0093,.4496,-5.288;2.5464,3.213,-5.0496;1.043,2.8532,-4.1183;.9877,2.1576,-6.1481;-.5492,3.0305,-6.5722;-1.1435,2.622,-5.1607;-1.1079,1.6898,-7.2025;-1.8712,3.7861,-6.9402;.0925,3.4119,-7.9728;.0597,4.3498,-5.942;1.9508,.3867,-3.3442;2.3203,1.12,-2.2124;1.4861,-.9229,-3.188;2.2201,.5548,-.9422;2.6927,2.1431,-2.3132;1.3857,-1.4875,-1.9174;1.2,-1.5162,-4.0609;1.751,-.7495,-.7921;2.5088,1.1387,-.0661;1.0185,-2.5096,-1.8071;1.669,-1.1909,.203;1.5914,2.2989,-6.969;3.0686,.7746,-5.1477; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.16001599999987 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:1.3,2.3,3.3,4.3,5.3,8.3,15.4/rA:27nCCCHHHHN4SFFFFFC3C3C3C3HC3HC3HHHHH/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;s8;s2;/rC:.9745,.6927,-5.7475;2.079,.9927,-4.7176;1.7464,2.487,-4.875;1.1794,.0325,-6.5961;.0093,.4496,-5.288;2.5464,3.213,-5.0496;1.043,2.8532,-4.1183;.9877,2.1576,-6.1481;-.5492,3.0305,-6.5722;-1.1435,2.622,-5.1608;-1.1079,1.6898,-7.2025;-1.8712,3.7861,-6.9402;.0925,3.4119,-7.9729;.0597,4.3498,-5.942;1.9508,.3867,-3.3442;2.3203,1.12,-2.2124;1.4861,-.9229,-3.188;2.2201,.5548,-.9422;2.6927,2.1431,-2.3132;1.3857,-1.4875,-1.9174;1.2,-1.5162,-4.0609;1.751,-.7495,-.7921;2.5088,1.1387,-.0661;1.0185,-2.5096,-1.8071;1.669,-1.1909,.203;1.5914,2.2989,-6.969;3.0686,.7746,-5.1477; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 8 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 2 4 5 8 3 15 27 6 7 8 9 26 10 11 12 13 14 16 17 18 19 20 21 22 23 22 24 25 1.5397 1.0945 1.0963 1.5187 1.5389 1.5066 1.1008 1.0943 1.0961 1.5183 1.8177 1.0287 1.585 1.5833 1.5666 1.5872 1.5838 1.3983 1.3984 1.3939 1.0934 1.394 1.0935 1.3942 1.0917 1.3944 1.0917 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 6 6 7 1 1 1 3 3 9 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 2 2 2 3 3 3 3 3 3 8 8 8 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 27 15 27 27 6 7 8 7 8 8 3 9 26 9 26 26 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 25 120.1238 113.2286 88.981 110.856 112.0669 109.3983 88.0406 118.0561 110.1777 117.7361 110.2893 110.6629 120.1691 113.1104 89.0285 110.9562 112.0497 109.3092 89.5669 121.1549 110.3748 120.9281 110.2506 104.1242 89.1715 89.1157 88.819 88.9736 90.2263 90.9801 90.2601 90.9824 89.7055 91.0295 90.9269 89.7411 120.2919 120.4524 119.2444 120.3928 120.4029 119.2042 120.3362 120.3903 119.2733 120.1093 119.6965 120.1941 120.1545 119.7066 120.1388 119.7617 120.1096 120.1286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 A57 A58 A59 A60 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 -2 180.1516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9905 178.0893 179.9012 179.9628 179.4858 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 4 5 5 5 8 8 8 2 2 2 4 4 4 5 5 5 1 1 1 15 15 15 27 27 27 1 1 3 3 27 27 2 2 2 6 6 6 7 7 7 1 1 1 1 3 3 3 3 26 26 26 26 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 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 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 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 27 3 15 27 3 15 27 3 9 26 3 9 26 3 9 26 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 1 9 26 1 9 26 1 9 26 10 11 13 14 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 25 130.7328 -108.6401 19.8119 -95.0841 25.543 153.995 15.6392 136.2662 -95.2817 -15.8482 -142.4343 95.6474 -138.1525 95.2614 -26.6569 98.4785 -28.1076 -150.0258 -130.759 94.986 -15.6441 108.3295 -25.9256 -136.5556 -19.946 -154.2011 95.1689 -141.4455 39.7883 -37.7674 143.4665 90.3308 -88.4354 15.8565 142.6258 -95.7556 138.229 -95.0016 26.617 -98.3495 28.4199 150.0385 55.9365 -34.3027 -124.0263 146.2115 -54.6683 -144.9074 125.369 35.6068 -179.1987 90.5622 0.8386 -88.9236 -179.1021 0.793 -0.3211 179.574 179.1224 -0.7143 0.3434 -179.4933 0.0684 -179.8143 -179.8279 0.2893 -0.1133 179.7982 179.7252 -0.3632 0.1649 -179.7667 -179.9529 0.1155 -0.1426 179.789 179.9463 -0.1222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00383 0.00430 0.00925 0.01547 0.01748 0.01753 0.01816 0.01887 0.02225 0.02477 0.02639 0.02870 0.02999 0.03042 0.03074 0.03761 0.03909 0.04277 0.04353 0.04713 0.04809 0.04972 0.05072 0.05570 0.06943 0.08668 0.10752 0.11015 0.11566 0.11800 0.12121 0.12220 0.12270 0.12569 0.12719 0.14766 0.17857 0.18252 0.18818 0.19214 0.19369 0.19636 0.20418 0.20993 0.22337 0.23313 0.23550 0.25962 0.27782 0.29530 0.29703 0.32977 0.33164 0.34440 0.35667 0.35815 0.35887 0.36007 0.36021 0.36233 0.36588 0.36598 0.36780 0.38951 0.39662 0.40227 0.41009 0.41256 0.43211 0.43699 0.43921 0.44761 0.49328 0.49376 0.52830 Angle between quadratic step and forces= 61.30 degrees. 1 2 0.00006849 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.90959 2.06822 2.07180 2.87000 2.90808 2.84715 2.08019 2.06795 2.07128 2.86908 3.43501 1.94393 2.99522 2.99202 2.96036 2.99934 2.99301 2.64239 2.64257 2.63416 2.06627 2.63431 2.06640 2.63463 2.06308 2.63507 2.06299 2.06302 2.09656 1.97621 1.55301 1.93480 1.95594 1.90936 1.53660 2.06047 1.92296 2.05488 1.92491 1.93143 2.09735 1.97415 1.55384 1.93655 1.95564 1.90781 1.56324 2.11455 1.92640 2.11059 1.92424 1.81731 1.55634 1.55536 1.55018 1.55288 1.57475 1.58790 1.57534 1.58794 1.56566 1.58876 1.58697 1.56628 2.09949 2.10229 2.08121 2.10125 2.10143 2.08051 2.10026 2.10121 2.08171 2.09630 2.08910 2.09778 2.09709 2.08927 2.09682 2.09024 2.09631 2.09664 3.14424 3.10652 3.10825 3.13987 3.14094 3.13262 2.28172 -1.89613 0.34578 -1.65953 0.44581 2.68772 0.27295 2.37829 -1.66298 -0.27660 -2.48595 1.66936 -2.41122 1.66262 -0.46525 1.71877 -0.49057 -2.61844 -2.28217 1.65782 -0.27304 1.89071 -0.45249 -2.38335 -0.34812 -2.69132 1.66101 -2.46869 0.69444 -0.65917 2.50396 1.57657 -1.54349 0.27675 2.48929 -1.67125 2.41255 -1.65809 0.46455 -1.71652 0.49602 2.61867 0.97628 -0.59870 -2.16467 2.55187 -0.95414 -2.52911 2.18810 0.62146 -3.12761 1.58061 0.01464 -1.55201 -3.12592 0.01384 -0.00560 3.13416 3.12628 -0.01247 0.00599 -3.13275 0.00119 -3.13835 -3.13859 0.00505 -0.00198 3.13807 3.13680 -0.00634 0.00288 -3.13752 -3.14077 0.00202 -0.00249 3.13791 3.14065 -0.00213 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00008 -0.00001 0.00001 0.00002 -0.00004 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00008 0.00000 0.00001 -0.00006 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00003 -0.00005 -0.00006 -0.00007 0.00003 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00005 0.00005 0.00006 0.00009 0.00009 0.00001 -0.00005 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00005 -0.00002 -0.00013 -0.00004 -0.00015 -0.00006 -0.00013 -0.00004 0.00003 -0.00001 0.00004 0.00004 -0.00000 0.00004 0.00002 -0.00002 0.00002 0.00003 0.00004 0.00003 0.00001 0.00008 0.00009 0.00008 0.00006 0.00002 0.00004 0.00002 0.00001 0.00003 0.00000 -0.00006 -0.00008 -0.00003 0.00001 0.00006 0.00010 0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00001 -0.00006 -0.00003 0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00005 -0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00008 -0.00001 0.00001 0.00002 -0.00004 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00008 0.00000 0.00001 -0.00006 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00003 -0.00005 -0.00006 -0.00007 0.00003 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00005 0.00005 0.00006 0.00009 0.00009 0.00001 -0.00005 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00005 -0.00002 -0.00013 -0.00004 -0.00015 -0.00006 -0.00013 -0.00004 0.00003 -0.00001 0.00004 0.00004 -0.00000 0.00004 0.00002 -0.00002 0.00002 0.00003 0.00004 0.00003 0.00001 0.00008 0.00009 0.00008 0.00006 0.00002 0.00004 0.00002 0.00001 0.00003 0.00000 -0.00006 -0.00008 -0.00003 0.00001 0.00006 0.00010 0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00001 -0.00006 -0.00003 0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00005 -0.00000 2.90957 2.06821 2.07180 2.87002 2.90807 2.84712 2.08027 2.06794 2.07129 2.86910 3.43497 1.94392 2.99521 2.99203 2.96037 2.99934 2.99301 2.64240 2.64257 2.63415 2.06627 2.63429 2.06640 2.63463 2.06308 2.63507 2.06299 2.06302 2.09652 1.97630 1.55301 1.93481 1.95587 1.90935 1.53660 2.06044 1.92297 2.05488 1.92493 1.93144 2.09736 1.97416 1.55384 1.93657 1.95560 1.90778 1.56322 2.11454 1.92640 2.11059 1.92427 1.81732 1.55633 1.55538 1.55020 1.55286 1.57473 1.58791 1.57532 1.58794 1.56567 1.58875 1.58698 1.56629 2.09949 2.10229 2.08121 2.10125 2.10144 2.08050 2.10027 2.10120 2.08172 2.09630 2.08910 2.09779 2.09709 2.08928 2.09681 2.09024 2.09631 2.09663 3.14424 3.10652 3.10824 3.13985 3.14094 3.13265 2.28167 -1.89619 0.34572 -1.65950 0.44582 2.68773 0.27299 2.37831 -1.66297 -0.27663 -2.48595 1.66936 -2.41120 1.66268 -0.46520 1.71883 -0.49048 -2.61835 -2.28216 1.65776 -0.27307 1.89075 -0.45251 -2.38334 -0.34811 -2.69136 1.66099 -2.46882 0.69439 -0.65932 2.50390 1.57644 -1.54353 0.27678 2.48928 -1.67121 2.41259 -1.65809 0.46460 -1.71651 0.49600 2.61869 0.97631 -0.59865 -2.16464 2.55188 -0.95406 -2.52902 2.18818 0.62152 -3.12758 1.58064 0.01466 -1.55201 -3.12589 0.01384 -0.00566 3.13407 3.12625 -0.01245 0.00605 -3.13265 0.00121 -3.13836 -3.13855 0.00507 -0.00200 3.13808 3.13673 -0.00637 0.00290 -3.13755 -3.14072 0.00201 -0.00251 3.13794 3.14060 -0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.000325 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.827229e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 8 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 2 4 5 8 3 15 27 6 7 8 9 26 10 11 12 13 14 16 17 18 19 20 21 22 23 22 24 25 1.5397 1.0945 1.0963 1.5187 1.5389 1.5066 1.1008 1.0943 1.0961 1.5183 1.8177 1.0287 1.585 1.5833 1.5666 1.5872 1.5838 1.3983 1.3984 1.3939 1.0934 1.394 1.0935 1.3942 1.0917 1.3944 1.0917 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 6 6 7 1 1 1 3 3 9 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 2 2 2 3 3 3 3 3 3 8 8 8 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 27 15 27 27 6 7 8 7 8 8 3 9 26 9 26 26 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 25 120.1238 113.2286 88.981 110.856 112.0669 109.3983 88.0406 118.0561 110.1777 117.7361 110.2893 110.6629 120.1691 113.1104 89.0285 110.9562 112.0497 109.3092 89.5669 121.1549 110.3748 120.9281 110.2506 104.1242 89.1715 89.1157 88.819 88.9736 90.2263 90.9801 90.2601 90.9824 89.7055 91.0295 90.9269 89.7411 120.2919 120.4524 119.2444 120.3928 120.4029 119.2042 120.3362 120.3903 119.2733 120.1093 119.6965 120.1941 120.1545 119.7066 120.1388 119.7617 120.1096 120.1286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 A58 A59 8 10 11 8 10 9 9 9 9 9 12 13 14 12 13 10 8 8 10 8 -1 -1 -1 -2 -2 180.1516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9905 178.0893 179.9012 179.9628 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 4 5 5 5 8 8 8 2 2 2 4 4 4 5 5 5 1 1 1 15 15 15 27 27 27 1 1 3 3 27 27 2 2 2 6 6 6 7 7 7 1 1 1 1 3 3 3 3 26 26 26 26 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 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 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 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 27 3 15 27 3 15 27 3 9 26 3 9 26 3 9 26 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 1 9 26 1 9 26 1 9 26 10 11 13 14 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 18 130.7328 -108.6401 19.8119 -95.0841 25.543 153.995 15.6392 136.2662 -95.2817 -15.8482 -142.4343 95.6474 -138.1525 95.2614 -26.6569 98.4785 -28.1076 -150.0258 -130.759 94.986 -15.6441 108.3295 -25.9256 -136.5556 -19.946 -154.2011 95.1689 -141.4455 39.7883 -37.7674 143.4665 90.3308 -88.4354 15.8565 142.6258 -95.7556 138.229 -95.0016 26.617 -98.3495 28.4199 150.0385 55.9365 -34.3027 -124.0263 146.2115 -54.6683 -144.9074 125.369 35.6068 -179.1987 90.5622 0.8386 -88.9236 -179.1021 0.793 -0.3211 179.574 179.1224 -0.7143 0.3434 -179.4933 0.0684 -179.8143 -179.8279 0.2893 -0.1133 179.7982 179.7252 -0.3632 0.1649 -179.7667 -179.9529 0.1155 -0.1426 179.789 179.9463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 27 27 27 1.00e+00 60 F 0.000000 1.539690 0.000000 2.139344 1.538887 0.000000 1.094454 2.293447 3.050952 0.000000 1.096348 2.214531 2.709135 1.803937 0.000000 3.051225 2.293101 1.094311 3.791570 3.759040 0.000000 2.706774 2.212161 1.096075 3.756846 2.865992 1.804681 0.000000 1.518737 2.143370 1.518252 2.180211 2.148159 2.179461 2.146393 0.000000 2.909842 3.807822 2.906213 3.460729 2.936366 3.454621 2.930543 1.817731 0.000000 2.924488 3.638086 2.907213 3.763179 2.462624 3.738608 2.433328 2.394380 1.585002 0.000000 2.728995 4.100808 3.768294 2.888923 2.539969 4.506529 3.935957 2.392110 1.583311 2.244757 0.000000 4.369209 5.324220 4.363556 4.849144 4.171166 4.839244 4.162494 3.384282 1.566555 2.247503 2.246336 0.000000 3.622726 4.516083 3.631500 3.807533 3.998863 3.821825 4.009098 2.388384 1.587185 3.171699 2.236111 2.250021 0.000000 3.774790 4.104437 2.730121 4.507819 3.954994 2.876113 2.555877 2.389462 1.583832 2.245785 3.166672 2.245638 2.237178 0.000000 2.612043 1.506646 2.606965 3.360814 2.748066 3.354276 2.739882 3.453340 4.864145 4.227483 5.093136 6.252655 5.833488 5.102062 0.000000 3.806660 2.520020 3.047465 4.658394 3.905023 3.532902 2.875355 4.282753 5.558010 4.790248 6.080910 6.857762 6.587724 5.426898 1.398293 0.000000 3.069708 2.522121 3.813294 3.552711 2.911127 4.657881 3.914169 4.301192 5.587915 4.834576 5.447104 6.893899 6.605123 6.117239 1.398388 2.412724 0.000000 4.966077 3.803387 4.407354 5.772536 4.876970 4.903448 4.093449 5.584782 6.745049 5.777899 7.180198 7.947179 7.881648 6.638373 2.422916 1.393938 2.786750 0.000000 4.104921 2.735167 2.752494 5.008744 4.349488 2.941753 2.546402 4.196864 5.425542 4.801526 6.209258 6.703615 6.356276 4.997018 2.167558 1.093423 3.409060 2.150811 0.000000 4.426326 3.804434 4.967322 4.923705 4.124056 5.766554 4.878870 5.598609 6.769327 5.814191 6.651728 7.977973 7.895916 7.213201 2.422378 2.785645 1.394014 2.412098 3.878984 0.000000 2.788338 2.738389 4.121519 2.970868 2.605351 5.015565 4.372557 4.230643 5.480771 4.881229 5.047198 6.770336 6.388766 6.264876 2.167565 3.409021 1.093490 3.880157 4.321220 2.151681 0.000000 5.219132 4.307315 5.210097 5.884244 4.968357 5.870346 4.954269 6.141758 7.279386 6.231456 7.430796 8.455335 8.463549 7.442141 2.800767 2.415916 2.416731 1.394188 3.401185 1.394418 3.402385 0.000000 5.901873 4.673669 5.052219 6.755138 5.830177 5.398171 4.637799 6.351662 7.433745 6.441738 8.019526 8.570202 8.574591 7.129963 3.409270 2.154710 3.878471 1.091734 2.468309 3.403775 4.971889 2.160241 0.000000 5.077813 4.675782 5.908348 5.424279 4.678919 6.752608 5.839739 6.374085 7.473780 6.500412 7.160102 8.621859 8.598794 8.066541 3.408963 3.877325 2.154849 3.403327 4.970673 1.091690 2.469716 2.159825 4.308416 0.000000 6.280082 5.399017 6.270505 6.925603 5.966330 6.910485 5.951546 7.212071 8.285209 7.156750 8.417312 9.398436 9.514015 8.429178 3.892463 3.405739 3.406507 2.159317 4.300623 2.159727 4.301913 1.091702 2.490913 2.490525 0.000000 2.110120 2.648139 2.108182 2.333586 2.957893 2.330597 2.955374 1.028681 2.296719 3.294545 2.776992 3.768591 2.119680 2.758026 4.114002 4.954418 4.968655 6.305566 4.786808 6.316524 4.813080 6.890068 7.059657 7.077888 7.976424 0.000000 2.179822 1.100790 2.180535 2.493509 3.079712 2.495650 3.079431 2.691349 4.495202 4.599447 4.743685 6.056745 4.877910 4.739845 2.156893 3.048769 3.037448 4.295843 3.169881 4.287632 3.149673 4.798947 5.125296 5.113590 5.869576 2.796957 0.000000 1.2626107 0.2297187 0.2250930 1 -1300.31387958 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1683917209. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.71D-14 1.19D-09 XBig12= 5.95D+01 3.43D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.71D-14 1.19D-09 XBig12= 5.09D+00 3.89D-01. 81 vectors produced by pass 2 Test12= 1.71D-14 1.19D-09 XBig12= 1.09D-01 6.07D-02. 81 vectors produced by pass 3 Test12= 1.71D-14 1.19D-09 XBig12= 1.52D-03 8.01D-03. 81 vectors produced by pass 4 Test12= 1.71D-14 1.19D-09 XBig12= 1.74D-05 6.30D-04. 81 vectors produced by pass 5 Test12= 1.71D-14 1.19D-09 XBig12= 9.50D-08 4.19D-05. 76 vectors produced by pass 6 Test12= 1.71D-14 1.19D-09 XBig12= 5.18D-10 3.31D-06. 21 vectors produced by pass 7 Test12= 1.71D-14 1.19D-09 XBig12= 2.43D-12 1.70D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.19D-09 XBig12= 1.08D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 586 with 84 vectors. Isotropic polarizability for W= 0.000000 134.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3911.300S 2025-02-18T13:34:18.000 -24.94020 -14.66014 -10.43527 -10.43500 -10.39118 -10.35547 -10.34091 -10.34086 -10.33582 -10.33576 -10.33326 -8.50286 -6.45861 -6.45852 -6.45663 -1.54783 -1.43372 -1.43334 -1.40463 -1.37920 -1.20360 -1.01689 -0.98845 -0.94012 -0.89079 -0.87875 -0.87230 -0.82382 -0.81513 -0.81321 -0.78752 -0.73304 -0.72438 -0.71593 -0.71234 -0.69726 -0.68167 -0.67634 -0.67374 -0.64302 -0.62970 -0.62933 -0.62532 -0.62337 -0.61003 -0.60908 -0.59447 -0.59302 -0.58317 -0.58046 -0.57479 -0.56955 -0.53987 -0.53708 -0.51602 -0.51154 -0.48735 -0.46239 -0.45820 -0.36790 -0.36397 -0.06684 0.01841 0.02373 0.05531 0.07235 0.07418 0.09635 0.11920 0.12862 0.13807 0.13838 0.14987 0.15194 0.16374 0.17380 0.17900 0.19523 0.19798 0.20800 0.22133 0.22484 0.28316 0.29505 0.33154 0.33788 0.35934 0.36413 0.39715 0.42045 0.42124 0.42617 0.44118 0.44230 0.46560 0.47901 0.48942 0.49096 0.50434 0.51602 0.52067 0.52900 0.54088 0.54142 0.55425 0.56655 0.59863 0.60676 0.60885 0.61468 0.64378 0.64636 0.64755 0.66301 0.67000 0.67156 0.69683 0.69855 0.70660 0.70938 0.72063 0.72232 0.72607 0.73315 0.74241 0.77050 0.78540 0.78617 0.79716 0.80136 0.82756 0.84289 0.86747 0.87221 0.89256 0.91768 0.92755 0.93932 0.95589 0.98376 1.00249 1.02347 1.02756 1.09437 1.09627 1.11507 1.15183 1.16883 1.17762 1.17953 1.18591 1.18997 1.19892 1.23092 1.25318 1.26579 1.28335 1.29563 1.31019 1.32390 1.33214 1.33811 1.35276 1.36122 1.37687 1.42119 1.42896 1.44864 1.45436 1.48172 1.51221 1.52801 1.55003 1.57228 1.58584 1.65559 1.68493 1.69998 1.70580 1.73643 1.74829 1.75551 1.77258 1.77949 1.78507 1.80178 1.80790 1.81796 1.81986 1.83080 1.83473 1.84725 1.86739 1.87317 1.89235 1.91355 1.96147 1.97393 1.97729 1.98711 2.00176 2.01268 2.02377 2.03183 2.03417 2.03494 2.05435 2.05938 2.09043 2.11572 2.12859 2.15719 2.18740 2.20743 2.20852 2.21619 2.30242 2.31310 2.32252 2.34811 2.35705 2.37727 2.39145 2.39585 2.40318 2.44744 2.47532 2.51768 2.52234 2.55972 2.60089 2.66551 2.66576 2.67888 2.69941 2.70045 2.74895 2.78616 2.78888 2.80624 2.83439 2.90800 2.92640 2.93030 2.94947 2.96584 2.98135 2.98660 3.00556 3.00779 3.01452 3.02371 3.02719 3.02795 3.02898 3.03073 3.04235 3.05956 3.06849 3.08042 3.08120 3.11490 3.13613 3.16108 3.17908 3.18856 3.25502 3.27126 3.27792 3.29819 3.32277 3.33720 3.50371 3.52953 3.54085 3.68807 3.75289 3.84409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H H 0.166814 -0.192630 0.164497 0.136865 0.127440 0.136805 0.127876 -0.405975 1.609799 -0.265097 -0.265132 -0.238475 -0.274111 -0.265479 -0.007747 -0.042442 -0.041193 -0.020628 0.034528 -0.020837 0.034520 -0.016082 0.046371 0.046477 0.047947 0.261061 0.114826 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 13 14 15 16 17 18 20 22 C C C N S F F F F F C C C C C C 0.431119 -0.077804 0.429178 -0.144914 1.609799 -0.265097 -0.265132 -0.238475 -0.274111 -0.265479 -0.007747 -0.007914 -0.006673 0.025743 0.025640 0.031866 1.00000 98.267 10.533 143.746 13.730 -15.332 160.428 100.456 14.239 138.874 6.197 -4.282 146.236 -23.5249 0.0017 0.0024 0.0024 18.8730 29.3788 47.4673 57.3661 74.5969 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.3002 46.6882 73.8028 137.9681 173.5266 184.5215 223.2342 257.6021 341.4608 346.3137 378.8972 417.9808 419.6640 435.9751 471.5773 473.7630 504.9538 539.1536 576.2866 583.3697 600.9087 612.9356 633.3812 676.8324 714.7754 727.2944 742.4620 783.4847 844.3066 861.7008 872.9363 942.5684 950.0068 958.6880 980.9130 987.9766 996.7263 1018.2860 1018.7648 1028.3890 1048.6336 1065.1830 1068.2952 1115.6612 1124.8744 1139.6566 1177.4668 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