Gaussian 16 GINC-ART GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 11-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 28 28 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 266.1670999999999 -1 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;8;9;10;2;3;4;5;6;7;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4955,.1051,.2384;2.3322,-.6593,-.634;.4763,1.3584,-1.8351;-4.0075,-.0708,.877;4.8767,-.5877,-.2817;3.324,-.2529,1.6341;3.5232,1.4973,-.1699;-.8468,.8717,.1337;1.0516,-.2999,-.2371;-3.4065,2.0945,.3823;.2757,-.9802,.7949;-.4079,.244,1.3863;-2.0563,.2859,-.4548;-1.9077,-1.2432,-.4255;-.8124,-1.8217,.1309;.3121,.7766,-.7737;-3.2469,.7296,.3382;-2.9755,-2.0473,-1.1041;.8936,-1.5364,1.5017;-1.2409,.0394,2.0658;.3076,.916,1.8764;-2.1532,.6306,-1.4914;-.6797,-2.899,.1155;-3.9145,-2.0356,-.5458;-2.6785,-3.096,-1.2155;-3.1629,-1.6565,-2.1096;-2.7606,2.729,-.0765;-4.181,2.5147,.8851; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** 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 3 4 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 18 18 18 2 5 6 7 9 16 17 12 13 16 11 16 17 27 28 12 15 19 20 21 14 17 22 15 18 23 24 25 26 1.6428 1.6304 1.4511 1.4511 1.388 1.2215 1.2286 1.4682 1.4671 1.4749 1.4594 1.412 1.3749 1.015 1.0145 1.5218 1.5274 1.0912 1.0943 1.0971 1.5366 1.4977 1.0967 1.3579 1.4991 1.0856 1.0925 1.0956 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 12 12 13 2 2 11 17 17 27 9 9 9 12 12 15 8 8 8 11 11 20 8 8 8 14 14 17 13 13 15 11 11 14 3 3 8 4 4 10 14 14 14 24 24 25 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 9 13 16 16 11 16 16 27 28 28 12 15 19 15 19 19 11 20 21 20 21 21 14 17 22 17 22 22 15 18 18 14 23 23 8 9 9 10 13 13 24 25 26 25 26 26 103.4602 108.1981 108.0906 107.5851 107.5627 120.637 112.3952 114.706 105.2135 112.039 124.8905 124.8856 110.2239 122.1538 121.0437 116.8016 97.9694 109.1565 113.2398 106.986 114.3742 113.8381 98.4334 112.4663 108.3122 115.6495 111.9244 109.4855 108.0574 108.9461 109.056 111.1974 109.8369 109.7002 120.6482 117.1462 122.1076 121.2001 117.7639 121.0357 127.5528 128.5332 103.1128 124.1113 122.0948 113.7876 112.0332 111.4911 110.2529 107.1696 108.564 107.1368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 6 7 1 1 13 13 13 16 16 16 12 12 12 16 16 16 12 12 13 13 2 2 2 16 16 16 2 2 11 11 27 27 28 28 9 9 9 15 15 15 19 19 19 9 9 12 12 19 19 8 8 17 17 22 22 8 8 14 14 22 22 13 13 18 18 13 13 13 15 15 15 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 2 2 2 9 9 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 9 9 9 11 16 11 20 21 11 20 21 14 17 22 14 17 22 3 9 3 9 12 15 19 12 15 19 3 8 3 8 4 13 4 13 8 20 21 8 20 21 8 20 21 14 23 14 23 14 23 15 18 15 18 15 18 4 10 4 10 4 10 11 23 11 23 24 25 26 24 25 26 173.9335 59.9988 -72.2009 -89.9946 90.0025 79.2211 -43.1124 -164.2489 -44.3633 -166.6968 72.1668 -45.9826 74.949 -165.3386 73.877 -165.1913 -45.479 -166.8156 22.8134 67.9182 -102.4529 143.6874 -105.1563 22.7812 -36.3101 74.8461 -157.2163 19.3404 -170.4196 -160.6621 9.5779 -179.8174 -0.7207 0.5343 179.631 47.3287 167.3115 -66.3788 -65.5778 54.405 -179.2853 167.3846 -72.6326 53.6771 -73.4994 106.3086 31.5458 -148.6463 158.8994 -21.2926 2.3604 -174.1165 -117.1592 66.3638 121.2212 -55.2558 -121.787 59.0958 -2.7983 178.0846 118.901 -60.2162 2.5692 -177.2324 178.868 -0.9337 -71.9779 167.9163 49.0466 111.6003 -8.5055 -127.3751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 28 1.00e+00 60 F Berny optimization. local minimum Step number 23 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00301 0.00811 0.00922 0.01097 0.01235 0.01279 0.01587 0.01853 0.01866 0.01951 0.02186 0.02554 0.03595 0.03984 0.04147 0.04903 0.05477 0.05768 0.06293 0.06768 0.07088 0.07207 0.07328 0.07873 0.08205 0.09066 0.10160 0.14057 0.15506 0.15757 0.15951 0.16022 0.16036 0.16099 0.16206 0.17513 0.18352 0.18758 0.20098 0.20501 0.21924 0.23552 0.24611 0.24775 0.25335 0.25789 0.26083 0.27082 0.27171 0.28369 0.28607 0.30198 0.32584 0.33014 0.33293 0.34034 0.34112 0.34169 0.34223 0.34348 0.34452 0.34692 0.35332 0.36428 0.37029 0.39540 0.45103 0.45264 0.45279 0.46611 0.50306 0.52224 0.64089 0.82669 0.91966 0.95296 0.96478 -5.75996827e-12 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 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 3.29345 2.78577 2.79213 2.78875 2.63569 2.29290 2.32406 2.82356 2.82271 2.72775 2.82426 2.63232 2.54885 1.90801 1.90687 2.88019 2.87186 2.05698 2.05834 2.06377 2.90326 2.92979 2.07539 2.54115 2.84201 2.05276 2.06446 2.06594 2.07440 1.71298 1.81861 1.83210 2.02078 2.02066 2.00557 1.93347 1.90305 1.82147 1.88742 2.05666 2.01104 1.86569 2.09646 2.08213 2.10454 1.66995 1.94561 1.91485 1.89234 2.02199 1.99393 1.74417 1.93684 1.90832 1.98957 1.96337 1.91480 1.95566 1.91987 1.86125 2.00350 1.88427 1.82902 2.08504 2.05495 2.13993 2.11529 2.07110 2.09598 2.19063 2.22599 1.86598 2.15780 2.13382 1.99042 1.93068 1.93595 1.93070 1.91204 1.86353 1.88909 3.08592 1.00367 -1.11094 -1.84975 2.20394 1.34653 -0.75858 -2.87308 -0.66693 -2.77204 1.39665 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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 -0.00000 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 3.29345 2.78577 2.79213 2.78875 2.63569 2.29290 2.32406 2.82356 2.82271 2.72775 2.82426 2.63232 2.54885 1.90801 1.90687 2.88019 2.87186 2.05698 2.05834 2.06377 2.90326 2.92979 2.07539 2.54115 2.84201 2.05276 2.06446 2.06594 2.07440 1.71298 1.81861 1.83210 2.02078 2.02066 2.00556 1.93347 1.90304 1.82147 1.88742 2.05666 2.01104 1.86569 2.09646 2.08213 2.10454 1.66995 1.94561 1.91485 1.89234 2.02199 1.99393 1.74417 1.93684 1.90832 1.98957 1.96337 1.91480 1.95566 1.91987 1.86125 2.00350 1.88428 1.82902 2.08504 2.05494 2.13993 2.11529 2.07110 2.09598 2.19063 2.22599 1.86598 2.15780 2.13382 1.99042 1.93068 1.93595 1.93070 1.91204 1.86353 1.88909 3.08593 1.00367 -1.11093 -1.84975 2.20394 1.34653 -0.75858 -2.87308 -0.66693 -2.77204 1.39665 -0.81910 1.43183 -2.87730 1.15144 -2.88081 -0.90675 -2.98680 0.18935 1.27199 -1.83504 -3.07001 -1.10896 1.11749 -0.77295 1.18810 -2.86863 -0.39939 2.70672 -2.72146 0.38465 3.13206 -0.05986 0.00115 3.09241 0.84417 2.91072 -1.17820 -1.16108 0.90547 3.09974 2.85379 -1.36285 0.83141 -1.28901 1.80925 0.52742 -2.65751 2.81115 -0.37378 0.10046 -2.95661 -2.10585 1.12027 2.14489 -0.91218 -2.76239 0.42875 -0.53778 2.65336 1.52607 -1.56597 0.03340 -3.06424 3.08618 -0.01146 -1.10444 3.05329 0.95679 2.12452 -0.00093 -2.09743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000028 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.504214e-12 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 3 4 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 18 18 18 2 5 6 7 9 16 17 12 13 16 11 16 17 27 28 12 15 19 20 21 14 17 22 15 18 23 24 25 26 1.7428 1.4742 1.4775 1.4757 1.3947 1.2134 1.2298 1.4942 1.4937 1.4435 1.4945 1.393 1.3488 1.0097 1.0091 1.5241 1.5197 1.0885 1.0892 1.0921 1.5363 1.5504 1.0982 1.3447 1.5039 1.0863 1.0925 1.0932 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 12 12 13 2 2 11 17 17 27 9 9 9 12 12 15 8 8 8 11 11 20 8 8 8 14 14 17 13 13 15 11 11 14 3 3 8 4 4 10 14 14 14 24 24 25 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 9 13 16 16 11 16 16 27 28 28 12 15 19 15 19 19 11 20 21 20 21 21 14 17 22 17 22 22 15 18 18 14 23 23 8 9 9 10 13 13 24 25 26 25 26 26 98.1465 104.1985 104.9717 115.7823 115.7753 114.9104 110.7796 109.0364 104.3628 108.1411 117.8377 115.2242 106.8961 120.1183 119.2973 120.5815 95.6812 111.475 109.7129 108.4231 115.8514 114.2437 99.9334 110.9727 109.3384 113.9941 112.4929 109.7099 112.0513 110.0006 106.6415 114.7921 107.961 104.7949 119.4641 117.7397 122.6089 121.1972 118.6654 120.0907 125.5139 127.5398 106.9127 123.6331 122.259 114.0426 110.6197 110.9217 110.6209 109.5519 106.7722 108.2367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 1 1 13 13 13 16 16 16 12 12 12 16 16 16 12 12 13 13 2 2 2 16 16 16 2 2 11 11 27 27 28 28 9 9 9 15 15 15 19 19 19 9 9 12 12 19 19 8 8 17 17 22 22 8 8 14 14 22 22 13 13 18 18 13 13 13 15 15 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 9 9 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 9 9 9 11 16 11 20 21 11 20 21 14 17 22 14 17 22 3 9 3 9 12 15 19 12 15 19 3 8 3 8 4 13 4 13 8 20 21 8 20 21 8 20 21 14 23 14 23 14 23 15 18 15 18 15 18 4 10 4 10 4 10 11 23 11 23 24 25 26 24 25 176.8105 57.506 -63.652 -105.9831 126.2764 77.1507 -43.4633 -164.6152 -38.2122 -158.8262 80.022 -46.9311 82.0377 -164.8569 65.9728 -165.0584 -51.953 -171.1312 10.8491 72.8796 -105.1401 -175.8987 -63.5389 64.0275 -44.2869 68.0729 -164.3607 -22.8836 155.0835 -155.9281 22.039 179.454 -3.4296 0.0656 177.182 48.3676 166.7719 -67.5057 -66.5247 51.8796 177.602 163.5099 -78.0858 47.6366 -73.8547 103.6621 30.2191 -152.2641 161.0671 -21.4162 5.7558 -169.4013 -120.6562 64.1866 122.8931 -52.264 -158.2738 24.5653 -30.8132 152.0259 87.4367 -89.7242 1.9139 -175.5678 176.8249 -0.6568 -63.2809 174.9396 54.8189 121.725 -0.0545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.1670999999999 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-0.593631 -0.605598 -0.597839 -0.521094 -0.199451 -0.585430 -0.009432 -0.065078 -0.081700 0.123109 -0.090354 0.725270 0.571336 -0.376409 0.133324 0.140619 0.141619 0.171620 0.105872 0.143802 0.114545 0.121952 0.306482 0.295358 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -17.0268 1.5823 4.7787 17.7553 -192.9821 -111.0312 -116.7489 -5.3559 3.4830 6.9778 -52.7280 29.2229 23.5052 -5.3559 3.4830 6.9778 -245.8406 31.1055 30.9078 -74.8306 79.9478 31.4469 -52.2379 7.8014 24.6914 -14.4504 -6459.0195 -898.8646 -595.7551 61.1065 70.9682 87.1825 -8.9696 32.6613 -23.4231 -995.9966 -995.8898 -270.7211 23.6584 0.1769 56.3201 0 -1324.7343102 6.857E-9 2.447E-6 -39.2019874,21.7264766,17.4755109,-3.9819837,2.5894908,5.1878493 C01 [X(C8H10N3O6S1)] -6.3169641 0.5332326 1.7572994 -0.000000029 0.000004619 -0.000002735 0.000000666 0.000003429 -0.000002784 -0.000002740 0.000003728 0.000001242 -0.000000235 -0.000003943 0.000002609 0.000000497 0.000006342 -0.000005011 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;8;9;10;2;3;4;5;6;7;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6177,-.3323,-.0861;1.9983,-.5942,-.6747;.4088,1.4286,-1.7223;-4.4162,-.0291,.0866;4.325,-1.2364,-1.0111;3.5655,-.7686,1.3246;3.8662,1.1091,-.2822;-.9746,1.1104,.1686;1.0724,.1115,.0935;-3.4704,1.9745,.5967;.2194,-.6638,1.0447;-.6209,.5246,1.4969;-2.0585,.2912,-.4521;-1.7612,-1.214,-.3727;-.6851,-1.6405,.3117;.2209,.9485,-.6239;-3.436,.7129,.1207;-2.6376,-2.1435,-1.1664;.8446,-1.1213,1.8094;-1.5164,.2482,2.052;-.0419,1.2517,2.0702;-2.0976,.5732,-1.5128;-.4245,-2.6951,.3148;-3.6697,-2.096,-.8113;-2.2752,-3.1728,-1.1009;-2.6529,-1.8512,-2.2244;-2.6307,2.535,.6072;-4.3399,2.3458,.9491; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 266.1670999999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;8;9;10;2;3;4;5;6;7;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6177,-.3323,-.0861;1.9983,-.5942,-.6747;.4088,1.4286,-1.7223;-4.4162,-.0291,.0866;4.325,-1.2364,-1.0111;3.5655,-.7686,1.3246;3.8662,1.1091,-.2822;-.9746,1.1104,.1686;1.0724,.1115,.0935;-3.4704,1.9745,.5967;.2194,-.6638,1.0447;-.6209,.5246,1.4969;-2.0585,.2912,-.4521;-1.7612,-1.214,-.3727;-.6851,-1.6405,.3117;.2209,.9485,-.6239;-3.436,.7129,.1207;-2.6376,-2.1435,-1.1664;.8446,-1.1213,1.8094;-1.5164,.2482,2.052;-.0419,1.2517,2.0702;-2.0976,.5732,-1.5128;-.4245,-2.6951,.3148;-3.6697,-2.096,-.8113;-2.2752,-3.1728,-1.1009;-2.6529,-1.8512,-2.2244;-2.6307,2.535,.6072;-4.3399,2.3458,.9491; NEW-compound opt 6-31G** 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 3 4 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 18 18 18 2 5 6 7 9 16 17 12 13 16 11 16 17 27 28 12 15 19 20 21 14 17 22 15 18 23 24 25 26 1.7428 1.4742 1.4775 1.4757 1.3947 1.2134 1.2298 1.4942 1.4937 1.4435 1.4945 1.393 1.3488 1.0097 1.0091 1.5241 1.5197 1.0885 1.0892 1.0921 1.5363 1.5504 1.0982 1.3447 1.5039 1.0863 1.0925 1.0932 1.0977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 12 12 13 2 2 11 17 17 27 9 9 9 12 12 15 8 8 8 11 11 20 8 8 8 14 14 17 13 13 15 11 11 14 3 3 8 4 4 10 14 14 14 24 24 25 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 9 13 16 16 11 16 16 27 28 28 12 15 19 15 19 19 11 20 21 20 21 21 14 17 22 17 22 22 15 18 18 14 23 23 8 9 9 10 13 13 24 25 26 25 26 26 98.1465 104.1985 104.9717 115.7823 115.7753 114.9104 110.7796 109.0364 104.3628 108.1411 117.8377 115.2242 106.8961 120.1183 119.2973 120.5815 95.6812 111.475 109.7129 108.4231 115.8514 114.2437 99.9334 110.9727 109.3384 113.9941 112.4929 109.7099 112.0513 110.0006 106.6415 114.7921 107.961 104.7949 119.4641 117.7397 122.6089 121.1972 118.6654 120.0907 125.5139 127.5398 106.9127 123.6331 122.259 114.0426 110.6197 110.9217 110.6209 109.5519 106.7722 108.2367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 6 7 1 1 13 13 13 16 16 16 12 12 12 16 16 16 12 12 13 13 2 2 2 16 16 16 2 2 11 11 27 27 28 28 9 9 9 15 15 15 19 19 19 9 9 12 12 19 19 8 8 17 17 22 22 8 8 14 14 22 22 13 13 18 18 13 13 13 15 15 15 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 2 2 2 9 9 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 9 9 9 11 16 11 20 21 11 20 21 14 17 22 14 17 22 3 9 3 9 12 15 19 12 15 19 3 8 3 8 4 13 4 13 8 20 21 8 20 21 8 20 21 14 23 14 23 14 23 15 18 15 18 15 18 4 10 4 10 4 10 11 23 11 23 24 25 26 24 25 26 176.8105 57.506 -63.652 -105.9831 126.2764 77.1507 -43.4633 -164.6152 -38.2122 -158.8262 80.022 -46.9311 82.0377 -164.8569 65.9728 -165.0584 -51.953 -171.1312 10.8491 72.8796 -105.1401 -175.8987 -63.5389 64.0275 -44.2869 68.0729 -164.3607 -22.8836 155.0835 -155.9281 22.039 179.454 -3.4296 0.0656 177.182 48.3676 166.7719 -67.5057 -66.5247 51.8796 177.602 163.5099 -78.0858 47.6366 -73.8547 103.6621 30.2191 -152.2641 161.0671 -21.4162 5.7558 -169.4013 -120.6562 64.1866 122.8931 -52.264 -158.2738 24.5653 -30.8132 152.0259 87.4367 -89.7242 1.9139 -175.5678 176.8249 -0.6568 -63.2809 174.9396 54.8189 121.725 -0.0545 -120.1751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00205 0.00592 0.00675 0.00895 0.00994 0.01277 0.01288 0.01596 0.01655 0.02210 0.02258 0.02812 0.03505 0.03554 0.04045 0.04555 0.04772 0.05240 0.05444 0.05681 0.05850 0.06146 0.06438 0.06990 0.07502 0.08802 0.10040 0.10194 0.10938 0.11703 0.12300 0.13376 0.13849 0.14392 0.14451 0.14677 0.15849 0.18018 0.18943 0.19398 0.20350 0.20625 0.20859 0.21208 0.21507 0.23340 0.23912 0.24375 0.25165 0.26519 0.27540 0.28687 0.28969 0.31005 0.31773 0.32794 0.33115 0.33589 0.34280 0.34607 0.34950 0.35295 0.35502 0.35933 0.36795 0.37811 0.40309 0.46181 0.48180 0.48525 0.48902 0.54250 0.55190 0.55773 0.58614 0.80782 0.85255 Angle between quadratic step and forces= 77.66 degrees. 1 2 0.00001110 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 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 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 3.29345 2.78577 2.79213 2.78875 2.63569 2.29290 2.32406 2.82356 2.82271 2.72775 2.82426 2.63232 2.54885 1.90801 1.90687 2.88019 2.87186 2.05698 2.05834 2.06377 2.90326 2.92979 2.07539 2.54115 2.84201 2.05276 2.06446 2.06594 2.07440 1.71298 1.81861 1.83210 2.02078 2.02066 2.00557 1.93347 1.90305 1.82147 1.88742 2.05666 2.01104 1.86569 2.09646 2.08213 2.10454 1.66995 1.94561 1.91485 1.89234 2.02199 1.99393 1.74417 1.93684 1.90832 1.98957 1.96337 1.91480 1.95566 1.91987 1.86125 2.00350 1.88427 1.82902 2.08504 2.05495 2.13993 2.11529 2.07110 2.09598 2.19063 2.22599 1.86598 2.15780 2.13382 1.99042 1.93068 1.93595 1.93070 1.91204 1.86353 1.88909 3.08592 1.00367 -1.11094 -1.84975 2.20394 1.34653 -0.75858 -2.87308 -0.66693 -2.77204 1.39665 -0.81910 1.43183 -2.87730 1.15144 -2.88081 -0.90675 -2.98680 0.18935 1.27199 -1.83504 -3.07001 -1.10896 1.11749 -0.77295 1.18810 -2.86863 -0.39939 2.70672 -2.72146 0.38465 3.13206 -0.05986 0.00114 3.09241 0.84417 2.91072 -1.17820 -1.16108 0.90547 3.09974 2.85379 -1.36285 0.83142 -1.28901 1.80924 0.52742 -2.65751 2.81115 -0.37378 0.10046 -2.95661 -2.10585 1.12027 2.14489 -0.91218 -2.76240 0.42874 -0.53779 2.65335 1.52606 -1.56598 0.03340 -3.06424 3.08618 -0.01146 -1.10446 3.05327 0.95677 2.12450 -0.00095 -2.09745 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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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2.82271 2.72775 2.82425 2.63232 2.54885 1.90801 1.90687 2.88019 2.87186 2.05698 2.05834 2.06377 2.90326 2.92979 2.07539 2.54115 2.84201 2.05276 2.06446 2.06594 2.07440 1.71298 1.81861 1.83210 2.02078 2.02066 2.00557 1.93347 1.90304 1.82147 1.88742 2.05666 2.01104 1.86569 2.09646 2.08213 2.10454 1.66995 1.94561 1.91485 1.89234 2.02199 1.99393 1.74417 1.93684 1.90832 1.98957 1.96337 1.91480 1.95566 1.91987 1.86125 2.00350 1.88428 1.82902 2.08504 2.05494 2.13993 2.11529 2.07110 2.09598 2.19063 2.22599 1.86598 2.15780 2.13382 1.99042 1.93068 1.93595 1.93070 1.91204 1.86353 1.88909 3.08592 1.00367 -1.11094 -1.84975 2.20394 1.34653 -0.75858 -2.87308 -0.66693 -2.77204 1.39665 -0.81910 1.43183 -2.87730 1.15144 -2.88081 -0.90675 -2.98680 0.18935 1.27199 -1.83504 -3.07001 -1.10896 1.11749 -0.77295 1.18810 -2.86863 -0.39939 2.70672 -2.72146 0.38465 3.13206 -0.05987 0.00115 3.09241 0.84417 2.91072 -1.17820 -1.16108 0.90547 3.09974 2.85378 -1.36286 0.83141 -1.28900 1.80925 0.52742 -2.65751 2.81115 -0.37378 0.10046 -2.95661 -2.10585 1.12027 2.14489 -0.91218 -2.76239 0.42876 -0.53778 2.65336 1.52607 -1.56597 0.03340 -3.06424 3.08617 -0.01147 -1.10442 3.05331 0.95681 2.12454 -0.00091 -2.09741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000067 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.533218e-11 6-31G(d,p) (6D, 7F) 28 28 28 1.00e+00 60 F 0.000000 1.742818 0.000000 4.009337 2.777690 0.000000 8.041465 6.484202 5.355168 0.000000 1.474167 2.436949 4.789964 8.892118 0.000000 1.477532 2.546320 4.906721 8.110943 2.500208 0.000000 1.475741 2.558146 3.758906 8.368353 2.498595 2.489524 0.000000 4.820307 3.529153 2.364448 3.626268 5.914727 5.047726 4.861722 0.000000 2.589884 1.394748 2.339283 5.490448 3.689924 2.916436 2.990201 2.278995 0.000000 7.485178 6.174212 4.552348 2.273606 8.582608 7.586682 7.439496 2.675583 4.935685 0.000000 3.596784 2.475022 3.474277 4.775981 4.627029 3.359410 4.266466 2.311099 1.494531 4.558064 0.000000 4.604980 3.581582 3.498656 4.086521 5.818275 4.385004 4.862167 1.494163 2.237764 3.321402 1.524131 0.000000 5.722048 4.158264 2.999110 2.439587 6.587419 5.992449 5.983276 1.493714 3.183199 2.434510 2.888185 2.433029 0.000000 5.458252 3.822262 3.676126 2.943418 6.119607 5.608366 6.088752 2.512897 3.162922 3.745310 2.496985 2.796144 1.536337 0.000000 4.514858 3.044440 3.840974 4.070391 5.197478 4.455836 5.350460 2.769783 2.491222 4.572406 1.519723 2.469120 2.490177 1.344718 0.000000 3.669838 2.354060 1.213352 4.792043 4.665454 4.234545 3.664742 1.443462 1.392966 4.020967 2.320366 2.320803 2.378532 2.944272 2.898169 0.000000 7.133765 5.645671 4.323416 1.229841 8.081688 7.257153 7.324059 2.493793 4.548516 1.348795 4.013958 3.139143 1.550376 2.600305 3.625289 3.739460 0.000000 6.601254 4.912653 4.727521 3.033715 7.023140 6.824557 7.325338 3.890402 4.520700 4.556215 3.903985 4.275322 2.602506 1.503928 2.499954 4.245712 3.233092 0.000000 3.450370 2.789150 4.377744 5.642463 4.481136 2.786143 4.298713 3.313956 2.125073 5.447366 1.088505 2.225896 3.941796 3.400102 2.202933 3.254861 4.953830 4.693188 0.000000 5.591718 4.527439 4.398286 3.514051 6.760750 5.233447 5.929716 2.141020 3.249078 2.985903 2.204439 1.089228 2.562466 2.842058 2.699475 3.266367 2.762386 4.163540 2.740285 0.000000 4.533355 3.886419 3.823269 4.970890 5.895270 4.201313 4.563665 2.122717 2.539535 3.801020 2.188433 1.092102 3.369166 3.873472 3.445473 2.723814 3.951072 5.361000 2.546652 1.783668 0.000000 5.959884 4.340721 2.656652 2.880406 6.691438 6.474755 6.112980 2.092111 3.583667 2.880663 3.666067 3.352793 1.098247 2.146413 3.197544 2.511323 2.116462 2.791371 4.750284 3.626466 4.186208 0.000000 4.699192 3.355978 4.674218 4.805522 5.142230 4.544370 5.765202 3.847768 3.188478 5.582237 2.252409 3.435421 3.489379 2.110213 1.086276 3.817498 4.552095 2.719570 2.514191 3.587935 4.336478 4.101311 0.000000 7.532781 5.865209 5.466907 2.373888 8.043212 7.659811 8.206229 4.301703 5.308448 4.311721 4.541068 4.635746 2.902363 2.147669 3.221200 4.943824 2.968719 1.092466 5.310098 4.281407 5.715863 3.176193 3.486878 0.000000 6.619993 5.009364 5.363071 3.984559 6.878908 6.765907 7.531349 4.652822 4.839394 5.550202 4.137862 4.812049 3.530874 2.152028 2.621364 4.841836 4.235425 1.093246 4.734102 4.713824 5.883873 3.772720 2.378559 1.785515 0.000000 6.797037 5.061173 4.514774 3.430672 7.109175 7.241282 7.418483 4.160992 4.806535 4.823107 4.510779 4.860123 2.843231 2.151659 3.216809 4.319590 3.561933 1.097726 5.388549 4.897582 5.906652 2.586931 3.482102 1.758010 1.775192 0.000000 6.909708 5.732591 3.986128 3.167676 8.076048 7.058401 6.710670 2.228118 4.455376 1.009676 4.306643 2.978653 2.546436 3.971334 4.616017 3.487723 2.050708 5.003373 5.185738 2.925465 3.238638 2.937265 5.683883 4.953605 5.968525 5.220841 0.000000 8.459756 7.173112 5.525259 2.527853 9.578837 8.505069 8.389615 3.668904 5.917593 1.009070 5.463938 4.177041 3.374876 4.590106 5.445589 5.022778 2.041932 5.246546 6.296076 3.686210 4.574560 3.772453 6.414293 4.824696 6.238634 5.525550 1.753385 0.000000 0.9714771 0.2194512 0.2069507 1 -1324.73431020 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=1459683686. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.09D-14 1.15D-09 XBig12= 1.22D+02 3.25D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.09D-14 1.15D-09 XBig12= 2.61D+01 9.20D-01. 84 vectors produced by pass 2 Test12= 2.09D-14 1.15D-09 XBig12= 3.78D-01 7.06D-02. 84 vectors produced by pass 3 Test12= 2.09D-14 1.15D-09 XBig12= 3.61D-03 7.15D-03. 84 vectors produced by pass 4 Test12= 2.09D-14 1.15D-09 XBig12= 8.06D-06 3.17D-04. 73 vectors produced by pass 5 Test12= 2.09D-14 1.15D-09 XBig12= 1.10D-08 1.84D-05. 23 vectors produced by pass 6 Test12= 2.09D-14 1.15D-09 XBig12= 1.32D-11 3.31D-07. 3 vectors produced by pass 7 Test12= 2.09D-14 1.15D-09 XBig12= 1.37D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 519 with 87 vectors. Isotropic polarizability for W= 0.000000 168.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10186.300S 2021-10-11T18:24:41.000 -19.12087 -19.12075 -14.41101 -14.36237 -14.35761 -10.32058 -10.29948 -10.24578 -10.23697 -10.22595 -10.20864 -10.18988 -10.17834 -8.13165 -6.09790 -6.09551 -6.09544 -1.13272 -1.08291 -1.04008 -1.03751 -0.97380 -0.97229 -0.97068 -0.90881 -0.85727 -0.81308 -0.76023 -0.71137 -0.68424 -0.63420 -0.61606 -0.59776 -0.55572 -0.54469 -0.53344 -0.52305 -0.50025 -0.49006 -0.48490 -0.45806 -0.45731 -0.44806 -0.43947 -0.43261 -0.42762 -0.42583 -0.41032 -0.40155 -0.39691 -0.38550 -0.38151 -0.37238 -0.35329 -0.33847 -0.33019 -0.32868 -0.32797 -0.29706 -0.28757 -0.27987 -0.27370 -0.27285 -0.26030 -0.25065 -0.24654 -0.23757 -0.01214 0.01198 0.02262 0.06231 0.09090 0.10095 0.11319 0.11908 0.12987 0.13664 0.14359 0.14501 0.15486 0.16908 0.17341 0.18020 0.18824 0.19634 0.20380 0.21014 0.22401 0.22784 0.25230 0.25401 0.26077 0.27361 0.32057 0.34009 0.34062 0.35225 0.36999 0.37324 0.38835 0.41181 0.42009 0.42695 0.50436 0.51285 0.52833 0.53325 0.54612 0.56014 0.56998 0.58036 0.59376 0.60964 0.61525 0.62442 0.62616 0.64532 0.65297 0.65943 0.66414 0.66683 0.68024 0.69576 0.70361 0.72564 0.74482 0.76279 0.76929 0.78959 0.79066 0.80363 0.80906 0.81636 0.81759 0.82492 0.83427 0.83949 0.84410 0.85823 0.86885 0.87729 0.89275 0.90073 0.90605 0.92220 0.94064 0.94337 0.96020 0.97697 0.99101 1.00308 1.02463 1.02733 1.04059 1.04428 1.04945 1.05318 1.06185 1.07031 1.08001 1.08892 1.12404 1.13599 1.15297 1.16909 1.18544 1.19022 1.20363 1.22178 1.24031 1.24271 1.24675 1.28144 1.30397 1.31346 1.34775 1.37198 1.38651 1.39083 1.41902 1.43400 1.45203 1.46979 1.49373 1.51391 1.53722 1.57304 1.59930 1.60864 1.63516 1.65767 1.68119 1.71166 1.71639 1.72461 1.73554 1.74795 1.76040 1.78012 1.78983 1.80225 1.80688 1.81276 1.81766 1.82023 1.83378 1.83523 1.83693 1.84287 1.85056 1.86170 1.86536 1.87280 1.89374 1.90145 1.90584 1.91411 1.92546 1.95178 1.97127 1.97470 2.01128 2.01574 2.03233 2.03931 2.04860 2.05863 2.06764 2.08592 2.10084 2.11267 2.11885 2.12947 2.13649 2.13901 2.15065 2.15712 2.17234 2.20491 2.23036 2.23926 2.24979 2.28258 2.31156 2.31880 2.32603 2.34429 2.34652 2.37821 2.40222 2.40890 2.43075 2.44124 2.46060 2.47264 2.49142 2.51991 2.54181 2.55025 2.55840 2.58419 2.60075 2.61685 2.62037 2.66170 2.66820 2.68629 2.70398 2.72143 2.73286 2.74634 2.77029 2.79978 2.80531 2.81342 2.81613 2.82955 2.84629 2.86163 2.88085 2.89203 2.90272 2.94088 2.95434 2.98401 3.00580 3.04565 3.08880 3.10767 3.17209 3.19317 3.21241 3.29348 3.37713 3.39256 3.41758 3.44584 3.45109 3.46957 3.54999 3.58261 3.69344 3.79725 3.92063 3.99318 4.00360 4.10768 4.14389 4.19096 4.20637 4.25743 4.35630 4.42714 4.51222 4.60704 4.63770 4.66655 4.78065 4.79532 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 S O O O O O O N N N C C C C C C C C H H H H H H H H H H 1.197017 -0.476259 -0.534934 -0.554717 -0.593631 -0.605598 -0.597839 -0.521094 -0.199452 -0.585430 -0.009432 -0.065078 -0.081700 0.123110 -0.090355 0.725270 0.571336 -0.376409 0.133324 0.140620 0.141620 0.171620 0.105872 0.143802 0.114545 0.121952 0.306482 0.295358 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O O N N N C C C C C C C C 1.197017 -0.476259 -0.534934 -0.554717 -0.593631 -0.605598 -0.597839 -0.521094 -0.199452 0.016409 0.123892 0.217161 0.089920 0.123110 0.015518 0.725270 0.571336 0.003891 -1.00000 201.393 -8.030 160.118 7.170 1.161 143.801 216.853 -5.886 194.785 9.500 -4.976 184.608 -5.5962 -0.0012 0.0009 0.0017 6.5073 10.3569 40.4263 41.2273 45.8327 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 40.3425 41.1853 45.7847 59.3118 84.3871 129.4782 146.5557 164.0717 195.6044 234.9127 243.9534 273.5858 300.8256 319.3242 340.5664 396.5979 402.4734 427.6474 466.5402 476.8850 496.5385 527.3459 541.3994 548.3630 562.9055 587.3676 610.0018 647.5488 661.8705 701.8273 714.6397 771.3247 806.5438 830.2160 855.5689 897.8844 910.6816 925.0872 982.2806 1004.4065 1021.0644 1031.6426 1035.3170 1063.3706 1069.2794 1097.8923 1109.9442 1148.0934 1183.6633 1208.2998 1234.3977 1248.9090 1253.5169 1281.0404 1316.1735 1336.5349 1351.9592 1356.8240 1367.4430 1372.1987 1413.9021 1475.0719 1498.5031 1509.4343 1583.6819 1707.4153 1758.6962 1823.4088 3034.8843 3047.8011 3098.3251 3104.7823 3143.8100 3161.4788 3167.6439 3189.2690 3583.1855 3724.5062 9.4576 10.4687 7.9860 8.4234 5.3734 7.8654 4.5522 1.4973 4.7415 3.7851 4.2160 6.8471 7.2559 2.7526 1.2587 9.6721 2.8992 4.6102 5.6075 3.3073 11.1651 8.3377 4.8038 6.9344 3.8249 4.6514 7.4303 2.2604 4.7155 1.9107 5.7610 6.0267 8.6805 2.1628 3.2749 2.8175 3.0011 2.6975 2.6688 7.4405 2.3041 2.1231 3.6973 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