Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 19-Feb-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 28 28 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(Calcfc,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 198.1775 1 1 AuxInfo=1/0/N:25,16,12,14,10,11,1,3,9,2,8,23,24,22/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.4,12.1,13.1/rA:28nCCCHHHHN4C3C3C3C3HC3HC3HHHHHSO1O1CHHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s8;s2;s8;s22;s22;s22;s25;s25;s25;/rC:.9745,.6927,-5.7475;2.079,.9928,-4.7176;1.7464,2.487,-4.875;1.1793,.0325,-6.596;.0093,.4496,-5.288;2.5464,3.213,-5.0496;1.043,2.8532,-4.1183;.9878,2.1576,-6.1482;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,-2.5097,-1.8071;1.669,-1.1909,.203;1.5243,2.3287,-6.9745;3.0686,.7746,-5.1477;-.5759,2.8488,-6.1858;-1.5832,1.7906,-6.0268;-.7087,3.82,-5.0909;-.8226,3.6736,-7.7438;-.0892,4.4441,-7.8595;-.7259,2.9665,-8.541;-1.801,4.1061,-7.7673; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/Properties/HPhNSO2Me_Naddition_SO2MeH_anti_P.log chk=HPhNSO2Me_Naddition_SO2MeH_anti_P.chk # opt=(Calcfc,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm de 1/10=4,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 8 8 9 9 10 10 11 11 12 12 14 14 16 22 22 22 25 25 25 2 4 5 8 3 9 21 6 7 8 20 22 10 11 12 13 14 15 16 17 16 18 19 23 24 25 26 27 28 1.5397 1.0945 1.0963 1.5187 1.5389 1.5066 1.1008 1.0943 1.0961 1.5183 1.0 1.71 1.3983 1.3984 1.3939 1.0934 1.394 1.0935 1.3942 1.0917 1.3944 1.0917 1.0917 1.4696 1.4696 1.78 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 2 2 2 6 6 7 1 1 1 3 3 20 2 2 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 8 8 8 23 23 24 22 22 22 26 26 27 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 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 22 22 22 22 22 22 25 25 25 25 25 25 4 5 8 5 8 8 3 9 21 9 21 21 6 7 8 7 8 8 3 20 22 20 22 22 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 23 24 25 24 25 25 26 27 28 27 28 28 120.1239 113.2286 88.981 110.856 112.0669 109.3983 88.0406 118.0561 110.1777 117.7361 110.2894 110.6628 120.1691 113.1104 89.0285 110.9562 112.0498 109.3092 89.5669 112.812 112.812 112.812 112.812 113.7807 120.2919 120.4524 119.2443 120.3929 120.4028 119.2042 120.3362 120.3902 119.2734 120.1093 119.6965 120.1941 120.1545 119.7066 120.1388 119.7617 120.1096 120.1286 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4 4 4 5 5 5 8 8 8 2 2 2 4 4 4 5 5 5 1 1 1 9 9 9 21 21 21 1 1 3 3 21 21 2 2 2 6 6 6 7 7 7 1 1 1 3 3 3 20 20 20 2 2 11 11 2 2 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 8 8 8 23 23 23 24 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 22 22 22 22 22 22 22 22 22 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 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 22 22 22 22 22 22 22 22 22 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 3 9 21 3 9 21 3 9 21 3 20 22 3 20 22 3 20 22 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 1 20 22 1 20 22 1 20 22 23 24 25 23 24 25 23 24 25 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 26 27 28 26 27 28 26 27 28 130.7328 -108.6401 19.8119 -95.0841 25.543 153.995 15.6391 136.2662 -95.2818 -15.8482 98.8249 -130.5213 -138.1525 -23.4794 107.1743 98.4786 -146.8483 -16.1946 -130.759 94.986 -15.644 108.3294 -25.9256 -136.5556 -19.9461 -154.2011 95.1689 -141.4456 39.7883 -37.7674 143.4665 90.3308 -88.4354 15.8565 -98.8167 130.5296 138.229 23.5559 -107.0978 -98.3495 146.9774 16.3237 -9.0399 110.9601 -129.0399 -108.7123 11.2877 131.2877 121.1239 -118.8761 1.1239 -179.1021 0.793 -0.3211 179.574 179.1224 -0.7143 0.3434 -179.4933 0.0684 -179.8143 -179.8279 0.2894 -0.1134 179.7983 179.7252 -0.3632 0.1649 -179.7667 -179.953 0.1154 -0.1425 179.7891 179.9462 -0.1222 -60.0 60.0 180.0 180.0 -60.0 60.0 60.0 180.0 -60.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 28 1.00e+00 60 F Berny optimization. local minimum Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00277 0.00347 0.00878 0.01466 0.01680 0.01800 0.01841 0.01900 0.02177 0.02452 0.02627 0.02793 0.02988 0.03044 0.03391 0.03466 0.03858 0.03985 0.04185 0.04264 0.04441 0.04597 0.04756 0.04904 0.04979 0.05303 0.06666 0.06913 0.07886 0.08744 0.09381 0.10862 0.11004 0.11377 0.11552 0.12000 0.12240 0.12413 0.12699 0.13085 0.13859 0.16380 0.18638 0.19169 0.19228 0.19644 0.21033 0.21864 0.22910 0.23151 0.24363 0.25776 0.26614 0.29524 0.29688 0.32930 0.34487 0.35710 0.35916 0.35997 0.36015 0.36141 0.36221 0.36583 0.36593 0.36775 0.40310 0.41636 0.41975 0.43241 0.43705 0.49331 0.49371 0.50242 0.52842 0.59505 0.67571 1 2 0.00021326 0.00000003 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.91280 2.06887 2.07566 2.85544 2.90972 2.84484 2.08096 2.06925 2.07509 2.85626 1.94109 3.53952 2.64163 2.64421 2.63549 2.06581 2.63314 2.06638 2.63398 2.06322 2.63599 2.06323 2.06310 2.72200 2.72212 3.33734 2.07357 2.07296 2.07731 2.08832 1.98808 1.56027 1.92633 1.96530 1.90058 1.52940 2.06607 1.91809 2.07455 1.91906 1.92376 2.08941 1.99076 1.56106 1.92770 1.96350 1.89495 1.56697 1.94213 2.04695 1.94195 2.05260 1.89573 2.10926 2.09431 2.07925 2.10180 2.10073 2.08065 2.10215 2.09849 2.08255 2.09695 2.08908 2.09716 2.09662 2.08965 2.09692 2.08960 2.09695 2.09664 1.80199 1.80525 1.77000 2.14737 1.94376 1.94175 1.90304 1.90364 1.82369 1.97785 1.92396 1.92507 2.27445 -1.88318 0.34794 -1.67575 0.44980 2.68092 0.25217 2.37773 -1.67434 -0.25677 1.71220 -2.37372 -2.38799 -0.41902 1.77825 1.75274 -2.56147 -0.36420 -2.27303 1.67039 -0.25209 1.89213 -0.44764 -2.37013 -0.34747 -2.68724 1.67347 -2.39105 0.77998 -0.57373 2.59730 1.66369 -1.44847 0.25705 -1.71208 2.36914 2.38941 0.42027 -1.78168 -1.75478 2.55927 0.35731 -0.24646 2.00852 -2.26110 -2.08528 0.16970 2.18327 1.97353 -2.05467 -0.04111 -3.11664 0.02277 -0.00423 3.13517 3.11805 -0.02148 0.00539 -3.13414 0.00044 -3.13927 -3.13899 0.00449 -0.00275 3.13825 3.13680 -0.00539 0.00225 -3.13813 -3.14123 0.00157 -0.00110 3.13928 3.14109 -0.00171 -1.07433 1.09375 -3.13109 -2.98144 -0.81336 1.24498 0.83576 3.00385 -1.22100 -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 -0.00001 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 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00004 -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 0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00010 0.00005 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00005 0.00004 0.00001 0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00006 -0.00007 -0.00007 0.00007 0.00009 0.00017 0.00006 0.00009 0.00017 0.00007 0.00010 0.00017 0.00008 0.00009 0.00006 0.00011 0.00011 0.00009 0.00010 0.00011 0.00009 0.00006 0.00004 0.00005 0.00003 0.00005 0.00003 -0.00006 -0.00004 -0.00005 -0.00009 -0.00006 -0.00007 -0.00010 -0.00008 -0.00009 0.00020 0.00019 0.00015 0.00023 0.00022 0.00018 0.00023 0.00023 0.00019 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00005 0.00004 0.00005 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00005 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00001 0.00002 0.00005 0.00002 0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 -0.00000 -0.00004 0.00000 0.00001 -0.00003 -0.00000 0.00000 -0.00004 0.00005 0.00002 0.00004 0.00008 0.00006 0.00007 0.00005 0.00003 0.00004 0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 -0.00002 -0.00003 -0.00006 -0.00002 -0.00003 -0.00006 -0.00003 -0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 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0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00005 -0.00003 -0.00002 -0.00007 -0.00004 -0.00003 2.91280 2.06887 2.07566 2.85543 2.90971 2.84485 2.08096 2.06925 2.07510 2.85627 1.94109 3.53957 2.64163 2.64422 2.63550 2.06581 2.63314 2.06638 2.63398 2.06322 2.63599 2.06323 2.06310 2.72199 2.72213 3.33733 2.07357 2.07297 2.07731 2.08831 1.98809 1.56028 1.92632 1.96529 1.90058 1.52941 2.06607 1.91810 2.07455 1.91907 1.92376 2.08939 1.99079 1.56107 1.92770 1.96348 1.89494 1.56698 1.94210 2.04696 1.94198 2.05247 1.89581 2.10927 2.09431 2.07924 2.10181 2.10073 2.08064 2.10215 2.09850 2.08254 2.09695 2.08908 2.09716 2.09662 2.08964 2.09692 2.08959 2.09695 2.09664 1.80200 1.80520 1.77004 2.14737 1.94380 1.94174 1.90302 1.90368 1.82365 1.97785 1.92396 1.92508 2.27438 -1.88325 0.34786 -1.67584 0.44972 2.68083 0.25210 2.37766 -1.67441 -0.25670 1.71230 -2.37351 -2.38791 -0.41891 1.77846 1.75284 -2.56135 -0.36398 -2.27294 1.67047 -0.25202 1.89222 -0.44756 -2.37005 -0.34736 -2.68715 1.67355 -2.39102 0.78000 -0.57370 2.59733 1.66371 -1.44845 0.25698 -1.71213 2.36906 2.38932 0.42022 -1.78179 -1.75488 2.55920 0.35719 -0.24622 2.00873 -2.26091 -2.08497 0.16998 2.18352 1.97382 -2.05442 -0.04088 -3.11664 0.02278 -0.00423 3.13518 3.11804 -0.02150 0.00537 -3.13416 0.00045 -3.13926 -3.13899 0.00449 -0.00274 3.13826 3.13681 -0.00537 0.00224 -3.13814 -3.14125 0.00156 -0.00110 3.13928 3.14109 -0.00172 -1.07434 1.09377 -3.13107 -2.98149 -0.81338 1.24496 0.83570 3.00381 -1.22103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001159 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.037958e-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 R29 1 1 1 1 2 2 2 3 3 3 8 8 9 9 10 10 11 11 12 12 14 14 16 22 22 22 25 25 25 2 4 5 8 3 9 21 6 7 8 20 22 10 11 12 13 14 15 16 17 16 18 19 23 24 25 26 27 28 1.5414 1.0948 1.0984 1.511 1.5398 1.5054 1.1012 1.095 1.0981 1.5115 1.0272 1.873 1.3979 1.3993 1.3946 1.0932 1.3934 1.0935 1.3938 1.0918 1.3949 1.0918 1.0917 1.4404 1.4405 1.766 1.0973 1.097 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 2 6 6 7 1 1 1 3 3 20 2 2 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 8 8 8 23 23 24 22 22 22 26 26 27 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 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 22 22 22 22 22 22 25 25 25 25 25 25 4 5 8 5 8 8 3 9 21 9 21 21 6 7 8 7 8 8 3 20 22 20 22 22 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 23 24 25 24 25 25 26 27 28 27 28 28 119.652 113.9085 89.3967 110.3703 112.6035 108.8953 87.6284 118.3773 109.8987 118.863 109.9543 110.2234 119.7143 114.0621 89.4419 110.4492 112.5003 108.5724 89.781 111.2757 117.2815 111.2657 117.605 108.6171 120.8517 119.9949 119.1322 120.4245 120.3629 119.2125 120.4441 120.2346 119.3212 120.1462 119.6953 120.1584 120.1273 119.7279 120.1448 119.725 120.1463 120.1286 103.2464 103.4334 101.4137 123.0355 111.3694 111.2542 109.036 109.0703 104.4899 113.3223 110.2348 110.2986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 4 4 4 5 5 5 8 8 8 2 2 2 4 4 4 5 5 5 1 1 1 9 9 9 21 21 21 1 1 3 3 21 21 2 2 2 6 6 6 7 7 7 1 1 1 3 3 3 20 20 20 2 2 11 11 2 2 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 8 8 8 23 23 23 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 22 22 22 22 22 22 22 22 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 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 22 22 22 22 22 22 22 22 22 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 3 9 21 3 9 21 3 9 21 3 20 22 3 20 22 3 20 22 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 1 20 22 1 20 22 1 20 22 23 24 25 23 24 25 23 24 25 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 26 27 28 26 27 28 26 27 130.3163 -107.8982 19.9354 -96.0137 25.7719 153.6054 14.4483 136.2339 -95.9326 -14.712 98.1017 -136.0041 -136.8216 -24.0079 101.8863 100.4248 -146.7616 -20.8673 -130.2349 95.7061 -14.444 108.4109 -25.6481 -135.7982 -19.9083 -153.9673 95.8826 -136.9972 44.6893 -32.8721 148.8144 95.3223 -82.9912 14.7278 -98.0951 135.742 136.9028 24.0799 -102.083 -100.5415 146.6356 20.4726 -14.121 115.0797 -129.5515 -119.4775 9.7233 125.0921 113.0751 -117.7241 -2.3553 -178.5703 1.3044 -0.2425 179.6322 178.6512 -1.2308 0.3087 -179.5732 0.0251 -179.8669 -179.851 0.257 -0.1577 179.8082 179.7253 -0.3087 0.129 -179.8016 -179.9795 0.0899 -0.063 179.8677 179.9712 -0.0981 -61.5546 62.6675 -179.3984 -170.8242 -46.602 71.332 47.8857 172.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.1775 AuxInfo=1/0/N:25,16,12,14,10,11,1,3,9,2,8,23,24,22/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.4,12.1,13.1/rA:28nCCCHHHHN4C3C3C3C3HC3HC3HHHHHSO1O1CHHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s8;s2;s8;s22;s22;s22;s25;s25;s25;/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;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;1.5243,2.3287,-6.9745;3.0686,.7746,-5.1477;-.5759,2.8488,-6.1858;-1.5832,1.7906,-6.0269;-.7087,3.82,-5.0909;-.8226,3.6736,-7.7438;-.0892,4.4441,-7.8595;-.7259,2.9665,-8.541;-1.801,4.1061,-7.7673; 0.000000 1.539690 0.000000 2.139344 1.538887 0.000000 1.094454 2.293447 3.050953 0.000000 1.096349 2.214532 2.709136 1.803937 0.000000 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1.70681 1.70985 1.73887 1.74192 1.75625 1.76459 1.76717 1.78008 1.78701 1.80099 1.80655 1.81304 1.81438 1.82737 1.83431 1.83567 1.84995 1.87052 1.88302 1.90984 1.92144 1.92306 1.96703 1.97783 1.98124 1.98715 1.98940 2.00788 2.02201 2.02817 2.03692 2.05103 2.05254 2.07001 2.09980 2.13269 2.15973 2.19717 2.20747 2.20804 2.21502 2.26360 2.30490 2.32650 2.34934 2.35818 2.37062 2.37892 2.39896 2.40434 2.43819 2.45115 2.46621 2.47893 2.50568 2.52730 2.56284 2.61266 2.64906 2.65601 2.66624 2.67212 2.67575 2.68513 2.69634 2.69739 2.70357 2.71980 2.75347 2.77204 2.78873 2.79105 2.80841 2.83591 2.84303 2.87634 2.92150 2.92975 2.93324 2.95259 2.96166 2.96919 3.01384 3.02834 3.04439 3.08526 3.14527 3.18168 3.27719 3.29963 3.31988 3.45113 3.69057 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C H H H H N C C C C H C H C H H H H H S O O C H H H 0.169836 -0.201023 0.169663 0.134695 0.139674 0.134903 0.139131 -0.400910 -0.005185 -0.041736 -0.040448 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AuxInfo=1/0/N:25,16,12,14,10,11,1,3,9,2,8,23,24,22/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.4,12.1,13.1/rA:28nCCCHHHHN4C3C3C3C3HC3HC3HHHHHSO1O1CHHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s8;s2;s8;s22;s22;s22;s25;s25;s25;/rC:.8517,.6838,-5.674;2.0048,.9724,-4.6927;1.6885,2.4698,-4.8614;1.0185,.014,-6.5237;-.1023,.4485,-5.1831;2.4964,3.173,-5.0888;1.0315,2.8792,-4.0825;.8494,2.1408,-6.0748;1.9411,.3668,-3.3159;2.2795,1.1174,-2.1863;1.5732,-.9739,-3.1578;2.2459,.5388,-.9178;2.5758,2.1648,-2.2872;1.5383,-1.5517,-1.8903;1.3118,-1.5797,-4.0298;1.8741,-.7961,-.7669;2.5105,1.1367,-.0434;1.2465,-2.598,-1.7801;1.8447,-1.2481,.2264;1.3767,2.2891,-6.9437;2.9696,.7362,-5.1682;-.8151,2.9848,-6.2338;-1.7437,1.8838,-6.2452;-.7876,3.9782,-5.1911;-.6788,3.7282,-7.83;.1501,4.4471,-7.8204;-.5613,2.9399,-8.5837;-1.6348,4.252,-7.9719; 0.000000 1.541388 0.000000 2.133145 1.539757 0.000000 1.094798 2.290018 3.040339 0.000000 1.098390 2.225903 2.719565 1.800611 0.000000 3.040333 2.289395 1.095001 3.771352 3.766330 0.000000 2.717504 2.226078 1.098092 3.764227 2.899152 1.801395 0.000000 1.511033 2.147103 1.511470 2.180241 2.136501 2.179520 2.132512 0.000000 2.616846 1.505426 2.622026 3.356462 2.769154 3.365464 2.779735 3.456854 0.000000 3.793566 2.525622 3.055284 4.649911 3.886038 3.563343 2.873499 4.267661 1.397889 0.000000 3.098398 2.516026 3.843826 3.551505 2.988658 4.666726 3.999352 4.328253 1.399258 2.411740 0.000000 4.958506 3.807400 4.426283 5.762724 4.869797 4.939606 4.119189 5.577742 2.423560 1.394643 2.785410 0.000000 4.078765 2.744887 2.739862 4.999985 4.301603 2.978566 2.473456 4.162514 2.166566 1.093178 3.408068 2.151331 0.000000 4.448082 3.800278 5.002264 4.918345 4.187400 5.785455 4.969418 5.623026 2.423908 2.785898 1.393400 2.411774 3.878990 0.000000 2.835232 2.726324 4.151144 2.974112 2.728149 5.011296 4.467961 4.270504 2.166686 3.407286 1.093482 3.878825 4.319244 2.151639 0.000000 5.226376 4.307706 5.240737 5.876156 4.995724 5.900829 5.020990 6.152084 2.802537 2.416676 2.416291 1.393842 3.401550 1.394906 3.402460 0.000000 5.887347 4.679641 5.066215 6.744023 5.806602 5.440922 4.640931 6.336022 3.409768 2.155390 3.877204 1.091807 2.469046 3.403474 4.970629 2.159613 0.000000 5.107728 4.669698 5.947500 5.419995 4.762386 6.768659 5.945315 6.407625 3.410485 3.877702 2.154630 3.403221 4.970805 1.091816 2.470306 2.160433 4.308332 0.000000 6.287556 5.399440 6.303439 6.916632 5.994275 6.944275 6.021827 7.223556 3.894279 3.406737 3.406118 2.159433 4.301284 2.160202 4.302232 1.091745 2.490644 2.491197 0.000000 2.112986 2.682400 2.113256 2.341187 2.945369 2.340003 2.941747 1.027183 4.144225 4.982094 5.001919 6.334917 4.810016 6.349397 4.843826 6.922318 7.087194 7.110823 8.008842 0.000000 2.178058 1.101195 2.177333 2.483143 3.085301 2.483565 3.086579 2.699925 2.150594 3.084369 2.985984 4.316094 3.239782 4.245894 3.067188 4.787389 5.160898 5.056201 5.857011 2.846250 0.000000 2.895861 3.791646 2.901112 3.503120 2.836414 3.508931 2.837155 1.873034 4.792147 5.426483 5.553148 6.604055 5.267459 6.707049 5.496877 7.170355 7.266166 7.433284 8.168649 2.406610 4.529371 0.000000 2.915876 4.158399 3.746764 3.347155 2.425413 4.580213 3.656530 2.611414 4.945684 5.766191 5.357280 6.790284 5.865386 6.445087 5.122435 7.090968 7.557738 6.997487 8.035364 3.223249 4.969093 1.440420 0.000000 3.711239 4.132857 2.917963 4.555551 3.595652 3.382819 2.397059 2.614740 4.899378 5.159460 5.850716 6.268399 4.799231 6.847215 6.053563 7.032152 6.741691 7.682355 7.974468 3.257119 4.962555 1.440486 2.532215 0.000000 4.032241 4.963758 4.000008 4.287515 4.253862 4.231371 4.205944 2.817154 6.208045 6.886208 7.000791 8.155095 6.615060 8.250629 6.824767 8.767757 8.804517 8.962648 9.799873 2.661140 5.417368 1.766042 2.654725 2.652981 0.000000 4.388789 5.029512 3.877088 4.699823 4.796701 3.819694 4.148166 2.975829 6.336149 6.882210 7.290587 8.204503 6.458237 8.548610 7.213888 8.956263 8.775691 9.344568 10.002914 2.632501 5.362299 2.363693 3.555077 2.830636 1.097284 0.000000 3.943654 5.059193 4.374659 3.911521 4.240519 4.649513 4.775089 2.987193 6.374311 7.233160 7.022398 8.509522 7.077247 8.329687 6.683740 8.999455 9.253347 8.956835 10.047168 2.620838 5.384097 2.363929 2.825252 3.555168 1.096962 1.833151 0.000000 4.918851 5.895415 4.888310 5.205603 4.959190 5.152042 4.911395 3.772002 7.039914 7.656489 7.796009 8.866209 7.375725 8.985432 7.630944 9.471432 9.473717 9.672835 10.467633 3.738889 6.435981 2.301907 2.932955 2.919947 1.099265 1.801886 1.802320 0.000000 1.6009673 0.2861912 0.2790034 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405318444. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 1.30D-01 1.03D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 5.26D-03 1.91D-02. 81 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.85D-05 1.89D-03. 81 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 1.47D-06 1.96D-04. 81 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 1.19D-08 1.53D-05. 81 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 6.35D-11 8.57D-07. 78 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.33D-13 6.22D-08. 21 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 1.43D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 585 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 1 1 1 1 7 6 6 6 6 1 6 1 6 1 1 1 1 1 16 8 8 6 1 1 1 0.012410629 -0.007769746 0.003738560 0.003030476 -0.002132581 0.001680341 0.012479414 -0.006835762 0.004343304 0.000307724 0.000317701 -0.000137391 -0.000693220 0.001600479 -0.001943273 0.000124284 0.000062497 -0.000577308 -0.000954982 0.001383501 -0.002083891 0.008300520 -0.017584082 0.026373423 0.000298737 0.000097639 -0.000539171 0.000019929 -0.000159712 0.000048313 0.000100090 0.000010892 0.000133757 0.000022933 -0.000000447 -0.000011645 -0.000055162 0.000015397 -0.000028118 0.000000070 -0.000039596 -0.000053172 -0.000048164 0.000039842 -0.000045225 0.000048260 -0.000027744 -0.000031878 -0.000012720 -0.000019764 0.000014707 -0.000024868 -0.000022964 -0.000011859 0.000003679 -0.000036489 -0.000008328 0.012650927 0.005099324 -0.023451292 0.000286231 -0.000219266 0.000306610 -0.130004425 0.041627460 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1.58454 1.66188 1.66885 1.70352 1.71795 1.73675 1.74121 1.74999 1.75513 1.76075 1.78025 1.78618 1.80383 1.80978 1.81338 1.81669 1.83061 1.83425 1.84542 1.85259 1.87689 1.88009 1.91106 1.91886 1.92444 1.96470 1.96684 1.97802 1.97977 1.99517 2.00533 2.02137 2.03473 2.03852 2.05164 2.05509 2.06875 2.09634 2.12277 2.16172 2.18478 2.19618 2.20964 2.21211 2.21827 2.30514 2.33283 2.35174 2.35932 2.36445 2.38239 2.40118 2.40399 2.40798 2.41451 2.44376 2.48634 2.51013 2.53801 2.56645 2.60681 2.62508 2.64092 2.64465 2.65691 2.67491 2.68142 2.69258 2.70386 2.70659 2.72346 2.72895 2.76219 2.79092 2.79287 2.80103 2.81465 2.83392 2.85423 2.91105 2.92656 2.93150 2.93467 2.93552 2.97051 2.98695 3.02907 3.06381 3.08608 3.14857 3.18385 3.27909 3.30305 3.35935 3.45464 3.69256 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C H H H H N C C C C H C H C H H H H H S O O C H H H 0.184853 -0.209481 0.185820 0.121669 0.117835 0.121612 0.117379 -0.434790 -0.000188 -0.044232 -0.040133 -0.021865 0.031542 -0.021763 0.031294 -0.018216 0.043653 0.044083 0.045340 0.247669 0.105338 0.861659 -0.408432 -0.408430 -0.106418 0.142394 0.142407 0.169402 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 113.511 15.959 152.665 4.877 -1.833 157.901 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8724 10.7328 -31.5663 33.8542 -80.7493 -49.3668 141.3957 9.5619 -27.4218 -83.0917 -84.5092 -53.1266 137.6358 9.5619 -27.4218 -83.0917 -201.5547 -260.8098 -516.8542 -50.4510 -87.6829 339.5990 78.2723 515.0907 102.5578 -33.2104 -1380.5840 -2239.7871 -314.0130 154.5004 264.9977 119.4522 1405.1334 -388.4503 -2558.1595 -563.1432 -2014.5243 -352.4599 595.4827 99.3781 109.3212 0 -991.8527967 7.7E-9 7.297E-6 -62.8304949,-39.4983618,102.3288566,7.1090288,-20.3874487,-61.7766587 C01 [X(C10H14N1O2S1)] 0.9591589 1.4126477 -3.8770195 -0.000003223 -0.000000067 0.000001655 -0.000002973 -0.000004858 -0.000002467 0.000002297 -0.000007582 -0.000002550 -0.000014122 -0.000006661 0.000004790 -0.000008303 0.000004113 0.000006030 0.000008220 -0.000009817 -0.000013371 0.000006747 0.000002404 -0.000005486 0.000001245 0.000000501 -0.000009265 -0.000001056 -0.000000228 0.000000058 0.000006541 0.000001492 -0.000003495 -0.000007457 0.000001499 0.000006791 0.000007694 0.000005865 -0.000001275 0.000011576 -0.000000523 -0.000007752 -0.000006471 0.000006234 0.000007963 -0.000014870 -0.000000353 0.000010007 0.000001691 0.000008571 0.000004917 0.000013901 0.000007722 -0.000004313 -0.000011296 0.000008285 0.000012956 0.000002466 0.000012169 0.000006189 -0.000003968 -0.000014361 -0.000000941 -0.000005515 -0.000012802 -0.000004984 -0.000011152 -0.000004741 -0.000002361 0.000002282 0.000011833 0.000010019 0.000020630 0.000008232 -0.000001448 0.000002666 -0.000004344 -0.000001309 0.000005753 -0.000006126 -0.000007033 -0.000006231 -0.000007348 -0.000004269 0.000002930 0.000000892 0.000000946 198.1775 AuxInfo=1/0/N:25,16,12,14,10,11,1,3,9,2,8,23,24,22/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.4,12.1,13.1/rA:28nCCCHHHHN4C3C3C3C3HC3HC3HHHHHSO1O1CHHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s8;s2;s8;s22;s22;s22;s25;s25;s25;/rC:.8517,.6838,-5.674;2.0048,.9724,-4.6927;1.6885,2.4698,-4.8614;1.0185,.014,-6.5237;-.1023,.4485,-5.1831;2.4964,3.173,-5.0888;1.0315,2.8792,-4.0825;.8494,2.1408,-6.0748;1.9411,.3668,-3.3159;2.2795,1.1174,-2.1863;1.5732,-.9739,-3.1578;2.2459,.5388,-.9178;2.5758,2.1648,-2.2872;1.5383,-1.5517,-1.8903;1.3118,-1.5797,-4.0298;1.8741,-.7961,-.7669;2.5105,1.1367,-.0434;1.2465,-2.598,-1.7801;1.8447,-1.2481,.2264;1.3767,2.2891,-6.9437;2.9696,.7362,-5.1682;-.8151,2.9848,-6.2338;-1.7437,1.8838,-6.2452;-.7876,3.9782,-5.1911;-.6788,3.7282,-7.83;.1501,4.4471,-7.8204;-.5613,2.9399,-8.5837;-1.6348,4.252,-7.9719; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.1775 AuxInfo=1/0/N:25,16,12,14,10,11,1,3,9,2,8,23,24,22/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.4,12.1,13.1/rA:28nCCCHHHHN4C3C3C3C3HC3HC3HHHHHSO1O1CHHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s8;s2;s8;s22;s22;s22;s25;s25;s25;/rC:.8517,.6838,-5.674;2.0048,.9724,-4.6927;1.6885,2.4698,-4.8614;1.0185,.014,-6.5237;-.1023,.4485,-5.1831;2.4964,3.173,-5.0888;1.0315,2.8792,-4.0825;.8494,2.1408,-6.0748;1.9411,.3668,-3.3159;2.2795,1.1174,-2.1863;1.5732,-.9739,-3.1578;2.2459,.5388,-.9178;2.5758,2.1648,-2.2872;1.5383,-1.5517,-1.8903;1.3118,-1.5797,-4.0298;1.8741,-.7961,-.7669;2.5105,1.1367,-.0434;1.2465,-2.598,-1.7801;1.8447,-1.2481,.2264;1.3767,2.2891,-6.9437;2.9696,.7362,-5.1682;-.8151,2.9848,-6.2338;-1.7437,1.8838,-6.2452;-.7876,3.9782,-5.1911;-.6788,3.7282,-7.83;.1501,4.4471,-7.8204;-.5613,2.9399,-8.5837;-1.6348,4.252,-7.9719; 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 R29 1 1 1 1 2 2 2 3 3 3 8 8 9 9 10 10 11 11 12 12 14 14 16 22 22 22 25 25 25 2 4 5 8 3 9 21 6 7 8 20 22 10 11 12 13 14 15 16 17 16 18 19 23 24 25 26 27 28 1.5414 1.0948 1.0984 1.511 1.5398 1.5054 1.1012 1.095 1.0981 1.5115 1.0272 1.873 1.3979 1.3993 1.3946 1.0932 1.3934 1.0935 1.3938 1.0918 1.3949 1.0918 1.0917 1.4404 1.4405 1.766 1.0973 1.097 1.0993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 2 2 2 6 6 7 1 1 1 3 3 20 2 2 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 8 8 8 23 23 24 22 22 22 26 26 27 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 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 22 22 22 22 22 22 25 25 25 25 25 25 4 5 8 5 8 8 3 9 21 9 21 21 6 7 8 7 8 8 3 20 22 20 22 22 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 23 24 25 24 25 25 26 27 28 27 28 28 119.652 113.9085 89.3967 110.3703 112.6035 108.8953 87.6284 118.3773 109.8987 118.863 109.9543 110.2234 119.7143 114.0621 89.4419 110.4492 112.5003 108.5724 89.781 111.2757 117.2815 111.2657 117.605 108.6171 120.8517 119.9949 119.1322 120.4245 120.3629 119.2125 120.4441 120.2346 119.3212 120.1462 119.6953 120.1584 120.1273 119.7279 120.1448 119.725 120.1463 120.1286 103.2464 103.4334 101.4137 123.0355 111.3694 111.2542 109.036 109.0703 104.4899 113.3223 110.2348 110.2986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4 4 4 5 5 5 8 8 8 2 2 2 4 4 4 5 5 5 1 1 1 9 9 9 21 21 21 1 1 3 3 21 21 2 2 2 6 6 6 7 7 7 1 1 1 3 3 3 20 20 20 2 2 11 11 2 2 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 8 8 8 23 23 23 24 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 22 22 22 22 22 22 22 22 22 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 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 22 22 22 22 22 22 22 22 22 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 3 9 21 3 9 21 3 9 21 3 20 22 3 20 22 3 20 22 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 1 20 22 1 20 22 1 20 22 23 24 25 23 24 25 23 24 25 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 26 27 28 26 27 28 26 27 28 130.3163 -107.8982 19.9354 -96.0137 25.7719 153.6054 14.4483 136.2339 -95.9326 -14.712 98.1017 -136.0041 -136.8216 -24.0079 101.8863 100.4248 -146.7616 -20.8673 -130.2349 95.7061 -14.444 108.4109 -25.6481 -135.7982 -19.9083 -153.9673 95.8826 -136.9972 44.6893 -32.8721 148.8144 95.3223 -82.9912 14.7278 -98.0951 135.742 136.9028 24.0799 -102.083 -100.5415 146.6356 20.4726 -14.121 115.0797 -129.5515 -119.4775 9.7233 125.0921 113.0751 -117.7241 -2.3553 -178.5703 1.3044 -0.2425 179.6322 178.6512 -1.2308 0.3087 -179.5732 0.0251 -179.8669 -179.851 0.257 -0.1577 179.8082 179.7253 -0.3087 0.129 -179.8016 -179.9795 0.0899 -0.063 179.8677 179.9712 -0.0981 -61.5546 62.6675 -179.3984 -170.8242 -46.602 71.332 47.8857 172.1078 -69.9581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00242 0.00347 0.00606 0.01524 0.01687 0.01718 0.01807 0.01876 0.02221 0.02461 0.02620 0.02812 0.02988 0.03041 0.03261 0.03529 0.03882 0.04045 0.04230 0.04289 0.04353 0.04571 0.04621 0.04888 0.05007 0.05321 0.06710 0.07714 0.08245 0.08641 0.09118 0.10710 0.10984 0.11364 0.11540 0.12013 0.12139 0.12219 0.12415 0.12688 0.13103 0.16849 0.17448 0.18956 0.19231 0.19625 0.20498 0.21128 0.22453 0.23447 0.23744 0.25419 0.26629 0.29327 0.29505 0.32878 0.34535 0.35305 0.35377 0.35421 0.35807 0.35874 0.35982 0.36036 0.36165 0.36264 0.36535 0.36565 0.36738 0.43256 0.43543 0.43960 0.49294 0.49352 0.52810 0.71603 0.72142 Angle between quadratic step and forces= 74.65 degrees. 1 2 0.00032584 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.91280 2.06887 2.07566 2.85544 2.90972 2.84484 2.08096 2.06925 2.07509 2.85626 1.94109 3.53952 2.64163 2.64421 2.63549 2.06581 2.63314 2.06638 2.63398 2.06322 2.63599 2.06323 2.06310 2.72200 2.72212 3.33734 2.07357 2.07296 2.07731 2.08832 1.98808 1.56027 1.92633 1.96530 1.90058 1.52940 2.06607 1.91809 2.07455 1.91906 1.92376 2.08941 1.99076 1.56106 1.92770 1.96350 1.89495 1.56697 1.94213 2.04695 1.94195 2.05260 1.89573 2.10926 2.09431 2.07925 2.10180 2.10073 2.08065 2.10215 2.09849 2.08255 2.09695 2.08908 2.09716 2.09662 2.08965 2.09692 2.08960 2.09695 2.09664 1.80199 1.80525 1.77000 2.14737 1.94376 1.94175 1.90304 1.90364 1.82369 1.97785 1.92396 1.92507 2.27445 -1.88318 0.34794 -1.67575 0.44980 2.68092 0.25217 2.37773 -1.67434 -0.25677 1.71220 -2.37372 -2.38799 -0.41902 1.77825 1.75274 -2.56147 -0.36420 -2.27303 1.67039 -0.25209 1.89213 -0.44764 -2.37013 -0.34747 -2.68724 1.67347 -2.39105 0.77998 -0.57373 2.59730 1.66369 -1.44847 0.25705 -1.71208 2.36914 2.38941 0.42027 -1.78168 -1.75478 2.55927 0.35731 -0.24646 2.00852 -2.26110 -2.08528 0.16970 2.18327 1.97353 -2.05467 -0.04111 -3.11664 0.02277 -0.00423 3.13517 3.11805 -0.02148 0.00539 -3.13414 0.00044 -3.13927 -3.13899 0.00449 -0.00275 3.13825 3.13680 -0.00539 0.00225 -3.13813 -3.14123 0.00157 -0.00110 3.13928 3.14109 -0.00171 -1.07433 1.09375 -3.13109 -2.98144 -0.81336 1.24498 0.83576 3.00385 -1.22100 -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 -0.00001 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 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-0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00005 0.00002 -0.00001 -0.00003 0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00000 0.00005 -0.00013 0.00005 -0.00004 0.00004 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00005 0.00000 -0.00000 0.00006 -0.00003 -0.00003 0.00005 -0.00003 0.00000 -0.00000 0.00000 -0.00015 -0.00019 -0.00017 -0.00016 -0.00021 -0.00018 -0.00015 -0.00019 -0.00017 0.00015 0.00021 0.00030 0.00017 0.00023 0.00032 0.00021 0.00026 0.00035 0.00018 0.00018 0.00015 0.00015 0.00016 0.00013 0.00019 0.00020 0.00017 -0.00028 -0.00026 -0.00028 -0.00026 -0.00031 -0.00029 -0.00015 -0.00019 -0.00019 -0.00018 -0.00021 -0.00022 -0.00020 -0.00023 -0.00024 0.00033 0.00031 0.00026 0.00041 0.00039 0.00034 0.00041 0.00039 0.00034 0.00004 0.00004 0.00001 0.00002 -0.00005 -0.00006 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00002 -0.00001 -0.00007 -0.00006 -0.00004 2.91280 2.06886 2.07566 2.85542 2.90971 2.84485 2.08095 2.06925 2.07510 2.85627 1.94108 3.53956 2.64163 2.64421 2.63549 2.06581 2.63315 2.06638 2.63398 2.06322 2.63599 2.06323 2.06310 2.72199 2.72213 3.33733 2.07357 2.07296 2.07731 2.08830 1.98812 1.56030 1.92631 1.96529 1.90057 1.52941 2.06610 1.91810 2.07450 1.91908 1.92375 2.08938 1.99079 1.56108 1.92770 1.96347 1.89496 1.56698 1.94215 2.04694 1.94200 2.05246 1.89578 2.10922 2.09435 2.07924 2.10181 2.10073 2.08064 2.10215 2.09851 2.08253 2.09695 2.08908 2.09716 2.09662 2.08964 2.09692 2.08959 2.09695 2.09664 1.80200 1.80520 1.77000 2.14737 1.94382 1.94172 1.90301 1.90368 1.82367 1.97785 1.92396 1.92508 2.27430 -1.88337 0.34777 -1.67592 0.44960 2.68074 0.25202 2.37754 -1.67451 -0.25662 1.71241 -2.37342 -2.38782 -0.41879 1.77857 1.75295 -2.56121 -0.36385 -2.27285 1.67057 -0.25194 1.89228 -0.44749 -2.37000 -0.34727 -2.68704 1.67363 -2.39133 0.77972 -0.57401 2.59704 1.66338 -1.44876 0.25690 -1.71227 2.36895 2.38923 0.42006 -1.78190 -1.75498 2.55904 0.35708 -0.24612 2.00883 -2.26084 -2.08486 0.17009 2.18361 1.97394 -2.05429 -0.04077 -3.11660 0.02280 -0.00422 3.13519 3.11800 -0.02154 0.00536 -3.13418 0.00045 -3.13927 -3.13899 0.00449 -0.00274 3.13826 3.13682 -0.00537 0.00223 -3.13814 -3.14125 0.00156 -0.00109 3.13928 3.14110 -0.00171 -1.07434 1.09377 -3.13107 -2.98148 -0.81338 1.24497 0.83569 3.00379 -1.22104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001364 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.921344e-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 R29 1 1 1 1 2 2 2 3 3 3 8 8 9 9 10 10 11 11 12 12 14 14 16 22 22 22 25 25 25 2 4 5 8 3 9 21 6 7 8 20 22 10 11 12 13 14 15 16 17 16 18 19 23 24 25 26 27 28 1.5414 1.0948 1.0984 1.511 1.5398 1.5054 1.1012 1.095 1.0981 1.5115 1.0272 1.873 1.3979 1.3993 1.3946 1.0932 1.3934 1.0935 1.3938 1.0918 1.3949 1.0918 1.0917 1.4404 1.4405 1.766 1.0973 1.097 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 2 6 6 7 1 1 1 3 3 20 2 2 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 8 8 8 23 23 24 22 22 22 26 26 27 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 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 22 22 22 22 22 22 25 25 25 25 25 25 4 5 8 5 8 8 3 9 21 9 21 21 6 7 8 7 8 8 3 20 22 20 22 22 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 23 24 25 24 25 25 26 27 28 27 28 28 119.652 113.9085 89.3967 110.3703 112.6035 108.8953 87.6284 118.3773 109.8987 118.863 109.9543 110.2234 119.7143 114.0621 89.4419 110.4492 112.5003 108.5724 89.781 111.2757 117.2815 111.2657 117.605 108.6171 120.8517 119.9949 119.1322 120.4245 120.3629 119.2125 120.4441 120.2346 119.3212 120.1462 119.6953 120.1584 120.1273 119.7279 120.1448 119.725 120.1463 120.1286 103.2464 103.4334 101.4137 123.0355 111.3694 111.2542 109.036 109.0703 104.4899 113.3223 110.2348 110.2986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 4 4 4 5 5 5 8 8 8 2 2 2 4 4 4 5 5 5 1 1 1 9 9 9 21 21 21 1 1 3 3 21 21 2 2 2 6 6 6 7 7 7 1 1 1 3 3 3 20 20 20 2 2 11 11 2 2 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 8 8 8 23 23 23 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 22 22 22 22 22 22 22 22 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 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 22 22 22 22 22 22 22 22 22 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 3 9 21 3 9 21 3 9 21 3 20 22 3 20 22 3 20 22 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 1 20 22 1 20 22 1 20 22 23 24 25 23 24 25 23 24 25 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 26 27 28 26 27 28 26 27 130.3163 -107.8982 19.9354 -96.0137 25.7719 153.6054 14.4483 136.2339 -95.9326 -14.712 98.1017 -136.0041 -136.8216 -24.0079 101.8863 100.4248 -146.7616 -20.8673 -130.2349 95.7061 -14.444 108.4109 -25.6481 -135.7982 -19.9083 -153.9673 95.8826 -136.9972 44.6893 -32.8721 148.8144 95.3223 -82.9912 14.7278 -98.0951 135.742 136.9028 24.0799 -102.083 -100.5415 146.6356 20.4726 -14.121 115.0797 -129.5515 -119.4775 9.7233 125.0921 113.0751 -117.7241 -2.3553 -178.5703 1.3044 -0.2425 179.6322 178.6512 -1.2308 0.3087 -179.5732 0.0251 -179.8669 -179.851 0.257 -0.1577 179.8082 179.7253 -0.3087 0.129 -179.8016 -179.9795 0.0899 -0.063 179.8677 179.9712 -0.0981 -61.5546 62.6675 -179.3984 -170.8242 -46.602 71.332 47.8857 172.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 28 28 28 1.00e+00 60 F 0.000000 1.541388 0.000000 2.133145 1.539757 0.000000 1.094798 2.290018 3.040339 0.000000 1.098390 2.225903 2.719565 1.800611 0.000000 3.040333 2.289395 1.095001 3.771352 3.766330 0.000000 2.717504 2.226078 1.098092 3.764227 2.899152 1.801395 0.000000 1.511033 2.147103 1.511470 2.180241 2.136501 2.179520 2.132512 0.000000 2.616846 1.505426 2.622026 3.356462 2.769154 3.365464 2.779735 3.456854 0.000000 3.793566 2.525622 3.055284 4.649911 3.886038 3.563343 2.873499 4.267661 1.397889 0.000000 3.098398 2.516026 3.843826 3.551505 2.988658 4.666726 3.999352 4.328253 1.399258 2.411740 0.000000 4.958506 3.807400 4.426283 5.762724 4.869797 4.939606 4.119189 5.577742 2.423560 1.394643 2.785410 0.000000 4.078765 2.744887 2.739862 4.999985 4.301603 2.978566 2.473456 4.162514 2.166566 1.093178 3.408068 2.151331 0.000000 4.448082 3.800278 5.002264 4.918345 4.187400 5.785455 4.969418 5.623026 2.423908 2.785898 1.393400 2.411774 3.878990 0.000000 2.835232 2.726324 4.151144 2.974112 2.728149 5.011296 4.467961 4.270504 2.166686 3.407286 1.093482 3.878825 4.319244 2.151639 0.000000 5.226376 4.307706 5.240737 5.876156 4.995724 5.900829 5.020990 6.152084 2.802537 2.416676 2.416291 1.393842 3.401550 1.394906 3.402460 0.000000 5.887347 4.679641 5.066215 6.744023 5.806602 5.440922 4.640931 6.336022 3.409768 2.155390 3.877204 1.091807 2.469046 3.403474 4.970629 2.159613 0.000000 5.107728 4.669698 5.947500 5.419995 4.762386 6.768659 5.945315 6.407625 3.410485 3.877702 2.154630 3.403221 4.970805 1.091816 2.470306 2.160433 4.308332 0.000000 6.287556 5.399440 6.303439 6.916632 5.994275 6.944275 6.021827 7.223556 3.894279 3.406737 3.406118 2.159433 4.301284 2.160202 4.302232 1.091745 2.490644 2.491197 0.000000 2.112986 2.682400 2.113256 2.341187 2.945369 2.340003 2.941747 1.027183 4.144225 4.982094 5.001919 6.334917 4.810016 6.349397 4.843826 6.922318 7.087194 7.110823 8.008842 0.000000 2.178058 1.101195 2.177333 2.483143 3.085301 2.483565 3.086579 2.699925 2.150594 3.084369 2.985984 4.316094 3.239782 4.245894 3.067188 4.787389 5.160898 5.056201 5.857011 2.846250 0.000000 2.895861 3.791646 2.901112 3.503120 2.836414 3.508931 2.837155 1.873034 4.792147 5.426483 5.553148 6.604055 5.267459 6.707049 5.496877 7.170355 7.266166 7.433284 8.168649 2.406610 4.529371 0.000000 2.915876 4.158399 3.746764 3.347155 2.425413 4.580213 3.656530 2.611414 4.945684 5.766191 5.357280 6.790284 5.865386 6.445087 5.122435 7.090968 7.557738 6.997487 8.035364 3.223249 4.969093 1.440420 0.000000 3.711239 4.132857 2.917963 4.555551 3.595652 3.382819 2.397059 2.614740 4.899378 5.159460 5.850716 6.268399 4.799231 6.847215 6.053563 7.032152 6.741691 7.682355 7.974468 3.257119 4.962555 1.440486 2.532215 0.000000 4.032241 4.963758 4.000008 4.287515 4.253862 4.231371 4.205944 2.817154 6.208045 6.886208 7.000791 8.155095 6.615060 8.250629 6.824767 8.767757 8.804517 8.962648 9.799873 2.661140 5.417368 1.766042 2.654725 2.652981 0.000000 4.388789 5.029512 3.877088 4.699823 4.796701 3.819694 4.148166 2.975829 6.336149 6.882210 7.290587 8.204503 6.458237 8.548610 7.213888 8.956263 8.775691 9.344568 10.002914 2.632501 5.362299 2.363693 3.555077 2.830636 1.097284 0.000000 3.943654 5.059193 4.374659 3.911521 4.240519 4.649513 4.775089 2.987193 6.374311 7.233160 7.022398 8.509522 7.077247 8.329687 6.683740 8.999455 9.253347 8.956835 10.047168 2.620838 5.384097 2.363929 2.825252 3.555168 1.096962 1.833151 0.000000 4.918851 5.895415 4.888310 5.205603 4.959190 5.152042 4.911395 3.772002 7.039914 7.656489 7.796009 8.866209 7.375725 8.985432 7.630944 9.471432 9.473717 9.672835 10.467633 3.738889 6.435981 2.301907 2.932955 2.919947 1.099265 1.801886 1.802320 0.000000 1.6009673 0.2861912 0.2790034 1 -991.852796705 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 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=1405318444. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 6.55D+01 2.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 6.27D+00 3.71D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.23D-01 5.06D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 1.71D-03 5.68D-03. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 1.38D-05 4.57D-04. 84 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 7.23D-08 3.01D-05. 78 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.43D-10 1.69D-06. 18 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 1.45D-12 1.09D-07. 3 vectors produced by pass 8 Test12= 1.38D-14 1.15D-09 XBig12= 6.07D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 603 with 87 vectors. Isotropic polarizability for W= 0.000000 149.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3558.200S 2025-02-19T01:18:47.000 -10.41918 -10.40774 -10.38004 -10.34902 -10.33592 -10.33546 -10.33162 -10.33156 -10.32914 -8.34884 -6.30359 -6.30161 -6.29983 -1.30718 -1.19230 -1.17330 -0.99429 -0.96722 -0.93199 -0.87542 -0.86919 -0.86429 -0.79519 -0.77338 -0.72687 -0.72426 -0.69996 -0.69164 -0.64977 -0.64363 -0.64193 -0.61378 -0.60233 -0.59490 -0.58706 -0.57436 -0.56977 -0.56430 -0.54493 -0.53504 -0.51492 -0.50179 -0.49933 -0.48920 -0.48627 -0.47644 -0.47486 -0.45573 -0.45258 -0.36342 -0.35855 -0.00591 0.02303 0.02869 0.04783 0.06264 0.07970 0.08031 0.11183 0.12119 0.12315 0.13414 0.14867 0.15376 0.15758 0.16529 0.16664 0.17884 0.19003 0.19381 0.20009 0.20743 0.21510 0.22823 0.23985 0.29047 0.30371 0.34122 0.34326 0.36426 0.36954 0.39221 0.40081 0.42515 0.44234 0.44616 0.45530 0.46073 0.46948 0.47323 0.48082 0.49674 0.51906 0.52737 0.53412 0.54175 0.54606 0.55816 0.57440 0.58732 0.60339 0.60931 0.61450 0.63140 0.64883 0.64932 0.65508 0.66114 0.66424 0.67378 0.68317 0.68603 0.68859 0.70341 0.70447 0.70627 0.71343 0.71584 0.72532 0.73455 0.74401 0.75266 0.75477 0.76729 0.79060 0.79673 0.80089 0.80670 0.81844 0.83242 0.85353 0.86119 0.86602 0.88641 0.90242 0.92970 0.95894 0.96237 1.00685 1.00905 1.04652 1.06190 1.06773 1.07501 1.08886 1.11975 1.12515 1.12967 1.15099 1.18421 1.19097 1.25354 1.27834 1.29728 1.30051 1.31451 1.32945 1.33835 1.34673 1.35939 1.36516 1.37130 1.41402 1.42788 1.47239 1.50765 1.51455 1.54926 1.55621 1.58454 1.66188 1.66885 1.70352 1.71795 1.73675 1.74121 1.74999 1.75513 1.76075 1.78025 1.78618 1.80383 1.80978 1.81338 1.81669 1.83061 1.83425 1.84542 1.85259 1.87689 1.88009 1.91106 1.91886 1.92444 1.96470 1.96684 1.97802 1.97977 1.99517 2.00533 2.02137 2.03473 2.03852 2.05164 2.05509 2.06875 2.09634 2.12277 2.16172 2.18478 2.19618 2.20964 2.21211 2.21827 2.30514 2.33283 2.35174 2.35932 2.36445 2.38239 2.40118 2.40399 2.40798 2.41451 2.44376 2.48634 2.51013 2.53801 2.56645 2.60681 2.62508 2.64092 2.64465 2.65691 2.67491 2.68142 2.69258 2.70387 2.70659 2.72346 2.72895 2.76219 2.79092 2.79287 2.80103 2.81465 2.83392 2.85423 2.91105 2.92656 2.93150 2.93467 2.93552 2.97051 2.98695 3.02907 3.06381 3.08608 3.14857 3.18385 3.27909 3.30305 3.35935 3.45464 3.69256 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C H H H H N C C C C H C H C H H H H H S O O C H H H 0.184853 -0.209481 0.185819 0.121668 0.117835 0.121612 0.117379 -0.434790 -0.000188 -0.044231 -0.040133 -0.021865 0.031542 -0.021763 0.031294 -0.018216 0.043653 0.044083 0.045340 0.247669 0.105338 0.861659 -0.408432 -0.408430 -0.106418 0.142394 0.142407 0.169402 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 14 16 22 23 24 25 C C C N C C C C C C S O O C 0.424356 -0.104143 0.424811 -0.187122 -0.000188 -0.012689 -0.008839 0.021789 0.022320 0.027124 0.861659 -0.408432 -0.408430 0.347784 1.00000 111.133 5.850 162.091 18.373 -17.390 175.628 112.892 13.944 158.415 8.273 -0.323 158.102 -22.6144 -5.1706 0.0007 0.0013 0.0014 10.7432 36.6319 43.7451 69.4024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9108 39.6410 58.5204 138.6929 153.0127 195.8357 208.4751 254.3220 271.4015 319.4426 346.0816 392.4481 418.9372 444.5176 456.9811 472.0744 513.4233 547.2242 580.8891 633.2676 705.8358 726.3110 762.1008 779.4102 838.8348 856.8279 872.7424 940.1585 953.9987 984.8815 985.6111 1001.1546 1017.2736 1017.2933 1025.5107 1045.2835 1058.7223 1064.7025 1103.0547 1111.9585 1125.3883 1176.3126 1197.6777 1202.6211 1223.2185 1249.1838 1270.5794 1301.6057 1315.0450 1328.6569 1341.5731 1347.1592 1369.2922 1370.5990 1412.8122 1422.2895 1431.9477 1455.5933 1478.8294 1492.1444 1493.8699 1550.6958 1674.7139 1700.5104 3084.4230 3107.4734 3129.2792 3131.9865 3196.5285 3199.2903 3214.1835 3214.9062 3221.8018 3224.6480 3225.2029 3233.9432 3240.9736 3511.1732 3.5644 5.5421 5.2321 3.5526 3.2896 2.6134 4.2758 3.4613 1.4757 3.1100 3.9893 4.4471 2.8694 3.2513 4.0278 4.3671 6.0302 3.8738 2.6280 6.3922 4.3093 1.7747 5.9489 1.7974 3.6694 1.1907 1.2510 2.3152 1.5816 2.8666 1.4363 1.5988 3.3215 1.5127 3.2995 1.3414 2.9191 1.9322 1.1881 2.3571 1.4604 1.0911 1.3109 1.1438 4.6346 1.6910 1.2181 1.2712 1.3539 1.3655 1.5334 1.2508 2.0103 1.6836 2.1599 1.2422 1.1200 3.4574 1.0952 1.4672 1.5943 2.6743 6.3559 6.3110 1.0295 1.0870 1.0596 1.0621 1.0908 1.0905 1.1068 1.0906 1.1146 1.0961 1.1145 1.1011 1.1117 1.0768 0.0020 0.0051 0.0106 0.0403 0.0454 0.0591 0.1095 0.1319 0.0640 0.1870 0.2815 0.4035 0.2967 0.3785 0.4956 0.5734 0.9366 0.6835 0.5225 1.5103 1.2649 0.5516 2.0357 0.6433 1.5213 0.5150 0.5614 1.2057 0.8481 1.6383 0.8221 0.9442 2.0252 0.9224 2.0445 0.8636 1.9278 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