Gaussian 16 GINC-C1113 ANFRY Original File: 6_42 ES64L-G16RevC.02 24-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) FOpt # opt freq b3lyp/6-311+g(d,p) nosymm pop=(mk,dipole) int=grid=ultrafine scf=xqc 465.11354799999975 -1 1 AuxInfo=1/0/N:5;6;7;8;9;21;24;11;12;13;14;15;16;17;18;19;20;22;23;25;26;27;2;3;4;10;1/rA:27nS0O0O0O0C0C0C0C0C0O0F0F0F0F0F0F0F0F0F0F0C0F0F0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3632,.1573,4.1546;-2.809,.2711,5.4782;-2.5309,-.4273,3.151;-4.7576,-.2664,4.1544;-3.6299,1.9401,3.5328;-5.0211,1.9659,2.8956;-6.9033,.8004,3.9531;-6.8299,-.055,5.2858;-5.7511,.3171,6.3563;-6.0284,1.8349,3.8351;-2.7117,2.2727,2.5943;-3.5318,2.8805,4.4951;-5.2647,3.1637,2.2858;-8.1372,1.3927,3.966;-6.9669,-.0284,2.9184;-6.8072,-1.3564,4.9852;-8.0383,.1027,5.9009;-5.0389,1.3919,6.0395;-6.435,.7292,7.4726;-5.068,1.0796,1.9017;-4.9191,-.8854,6.9127;-5.831,-1.6203,7.6155;-4.3876,-1.7583,6.0686;-3.8278,-.4331,7.9488;-3.5478,.8548,7.9653;-4.2814,-.7158,9.1883;-2.7127,-1.1269,7.8064; g16 Output=./6_42.log nosave mem=6000mb nproc=8 # opt freq b3lyp/6-311+g(d,p) nosymm pop=(mk,dipole) int=grid=ultrafin 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,15=24,20=1,28=1/1,2 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,15=24,19=2,20=1,28=1/1,2 99/9=1/99 Original File: 6_42 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 21 21 21 24 24 24 2 3 4 5 6 11 12 10 13 20 8 10 14 15 9 16 17 18 19 21 22 23 24 25 26 27 1.4395 1.4288 1.4574 1.9068 1.5304 1.3545 1.349 1.3837 1.3659 1.3325 1.5853 1.36 1.3687 1.3272 1.5647 1.3358 1.3651 1.3277 1.3725 1.5646 1.3659 1.3255 1.5713 1.318 1.3499 1.321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 11 5 5 5 10 10 13 8 8 8 10 10 14 7 7 7 9 9 16 8 8 8 18 18 19 6 9 9 9 22 22 23 21 21 21 25 25 26 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 21 21 21 21 21 21 24 24 24 24 24 24 3 4 5 4 5 5 6 11 12 11 12 12 10 13 20 13 20 20 10 14 15 14 15 15 9 16 17 16 17 17 18 19 21 19 21 21 7 22 23 24 23 24 24 25 26 27 26 27 27 116.9962 113.0452 106.2466 115.9934 103.592 97.9294 106.1851 111.1441 114.1421 108.8803 110.5693 105.8839 112.1718 111.2742 109.3498 104.8513 114.6992 104.1261 116.9739 105.5043 108.699 104.5721 115.9905 103.5557 118.603 109.7155 105.9866 111.9591 105.9369 103.2349 113.523 106.5213 115.2867 102.611 114.9458 101.9166 126.8174 103.9736 119.5317 112.4953 103.947 106.2187 109.3291 115.9134 108.169 111.3429 105.3392 109.5892 105.8233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 4 4 4 1 1 1 11 11 11 12 12 12 5 13 20 10 10 10 14 14 14 15 15 15 8 14 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 9 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 6 11 12 6 11 12 6 11 12 10 13 20 10 13 20 10 13 20 7 7 7 9 16 17 9 16 17 9 16 17 6 6 6 18 19 21 18 19 21 18 19 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 -135.1406 106.5962 -13.0679 101.0183 -17.2449 -136.909 -18.2516 -136.5148 103.8211 69.3737 -173.5168 -59.0404 -170.876 -53.7665 60.7098 -54.9452 62.1642 176.6406 -114.69 124.419 10.8485 -1.273 -131.6531 117.5136 -117.0046 112.6153 1.782 132.4661 2.0859 -108.7473 116.3244 -127.4303 -14.0916 3.3344 115.5125 -132.2571 132.692 -115.1299 -2.8995 -115.478 -3.2999 108.9305 -67.2427 47.9984 178.2649 157.8002 -86.9587 43.3078 47.6634 162.9045 -66.829 -15.5015 102.4672 -141.6618 -128.6211 -10.6524 105.2186 119.7842 -122.2471 -6.3761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 27 1.00e+00 60 F Berny optimization. local minimum Step number 35 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00319 0.00386 0.00435 0.00503 0.00546 0.00618 0.00929 0.04832 0.05132 0.05389 0.06044 0.06989 0.07259 0.07436 0.07672 0.08096 0.08652 0.08923 0.09261 0.09785 0.11067 0.11200 0.11826 0.13277 0.13933 0.14918 0.15163 0.15293 0.17034 0.18062 0.18422 0.18695 0.19386 0.20143 0.20978 0.21682 0.22357 0.23366 0.24239 0.24433 0.24949 0.25207 0.25437 0.26144 0.26413 0.27164 0.27482 0.29042 0.30095 0.31360 0.32174 0.37533 0.39045 0.45648 0.47466 0.49129 0.50258 0.51460 0.51952 0.52198 0.53831 0.54636 0.55093 0.55883 0.56709 0.58866 0.59069 0.60286 0.60920 0.61911 0.62273 0.84208 0.95187 1.02573 -4.03825979e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.78191 2.78764 2.78512 3.61963 2.93805 2.57222 2.57246 2.64024 2.57828 2.53260 2.96461 2.56297 2.56846 2.55116 2.96556 2.53471 2.57264 2.53774 2.56017 2.96699 2.55447 2.55504 2.95780 2.51789 2.52831 2.53994 2.02248 2.01923 1.77317 2.01532 1.78305 1.79331 2.04262 1.91899 1.91444 1.84260 1.86348 1.87368 1.89586 1.91010 1.95413 1.89631 1.94919 1.85705 1.88123 1.90372 1.86971 1.97396 1.97377 1.85810 2.00717 1.90401 1.86933 1.89672 1.89202 1.89160 1.90874 1.90796 1.98159 1.90120 1.89038 1.87235 2.13705 1.90822 1.92063 1.99859 1.89616 1.86874 1.86845 1.94747 1.93780 1.89518 1.90525 1.88750 1.88903 2.95227 0.85110 -1.20549 0.85785 -1.24332 2.98327 -1.23629 2.94573 0.88913 0.97508 3.04292 -1.18560 3.11615 -1.09920 0.95547 -1.17665 0.89118 2.94585 -2.83996 1.36671 -0.67633 0.87598 -1.25965 2.97965 -1.27346 2.87409 0.83021 3.00515 0.86952 -1.17436 -2.97577 -0.86984 1.24398 -1.36478 0.71534 2.80509 0.77477 2.85489 -1.33855 2.82723 -1.37583 0.71392 -1.32770 0.75358 2.85892 2.83189 -1.37001 0.73533 0.78219 2.86348 -1.31437 -1.22637 0.90332 2.97810 2.93843 -1.21507 0.85971 0.90761 3.03729 -1.17111 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -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 0.00001 -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 0.00001 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 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00005 -0.00003 -0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00014 0.00013 0.00014 0.00015 0.00013 0.00015 0.00014 0.00012 0.00014 0.00018 0.00018 0.00018 0.00018 0.00018 0.00018 0.00017 0.00017 0.00017 -0.00055 -0.00053 -0.00053 -0.00005 -0.00006 -0.00005 -0.00007 -0.00008 -0.00007 -0.00005 -0.00006 -0.00006 0.00005 0.00006 0.00006 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00006 0.00004 0.00006 0.00009 0.00007 0.00009 0.00005 0.00003 0.00005 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 -0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00005 -0.00002 -0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00010 0.00008 0.00009 0.00010 0.00008 0.00010 0.00009 0.00008 0.00009 0.00016 0.00016 0.00016 0.00016 0.00016 0.00016 0.00015 0.00015 0.00015 -0.00060 -0.00057 -0.00058 -0.00005 -0.00006 -0.00005 -0.00007 -0.00008 -0.00007 -0.00005 -0.00007 -0.00006 0.00005 0.00007 0.00007 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 0.00007 0.00005 0.00007 0.00010 0.00008 0.00010 0.00005 0.00004 0.00006 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00007 0.00007 0.00006 2.78191 2.78763 2.78513 3.61966 2.93804 2.57222 2.57246 2.64024 2.57827 2.53259 2.96462 2.56296 2.56844 2.55118 2.96556 2.53469 2.57263 2.53773 2.56015 2.96700 2.55449 2.55504 2.95780 2.51788 2.52831 2.53994 2.02247 2.01923 1.77318 2.01533 1.78306 1.79330 2.04267 1.91896 1.91444 1.84260 1.86345 1.87368 1.89582 1.91007 1.95417 1.89635 1.94918 1.85705 1.88124 1.90371 1.86970 1.97397 1.97377 1.85809 2.00715 1.90402 1.86931 1.89673 1.89204 1.89160 1.90872 1.90794 1.98160 1.90123 1.89038 1.87235 2.13708 1.90821 1.92064 1.99859 1.89615 1.86874 1.86845 1.94747 1.93779 1.89519 1.90525 1.88751 1.88902 2.95237 0.85118 -1.20540 0.85795 -1.24323 2.98337 -1.23619 2.94580 0.88922 0.97524 3.04308 -1.18543 3.11631 -1.09903 0.95563 -1.17651 0.89134 2.94600 -2.84056 1.36614 -0.67691 0.87593 -1.25971 2.97960 -1.27353 2.87401 0.83013 3.00510 0.86946 -1.17442 -2.97571 -0.86977 1.24404 -1.36482 0.71531 2.80506 0.77474 2.85487 -1.33857 2.82721 -1.37584 0.71391 -1.32764 0.75363 2.85899 2.83199 -1.36993 0.73543 0.78225 2.86351 -1.31431 -1.22633 0.90336 2.97813 2.93848 -1.21502 0.85976 0.90767 3.03736 -1.17105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001722 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.611034e-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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 21 21 21 24 24 24 2 3 4 5 6 11 12 10 13 20 8 10 14 15 9 16 17 18 19 21 22 23 24 25 26 27 1.4721 1.4752 1.4738 1.9154 1.5548 1.3612 1.3613 1.3972 1.3644 1.3402 1.5688 1.3563 1.3592 1.35 1.5693 1.3413 1.3614 1.3429 1.3548 1.5701 1.3518 1.3521 1.5652 1.3324 1.3379 1.3441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 11 5 5 5 10 10 13 8 8 8 10 10 14 7 7 7 9 9 16 8 8 8 18 18 19 6 9 9 9 22 22 23 21 21 21 25 25 26 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 21 21 21 21 21 21 24 24 24 24 24 24 3 4 5 4 5 5 6 11 12 11 12 12 10 13 20 13 20 20 10 14 15 14 15 15 9 16 17 16 17 17 18 19 21 19 21 21 7 22 23 24 23 24 24 25 26 27 26 27 27 115.8797 115.6933 101.5954 115.4693 102.1615 102.7489 117.0337 109.95 109.6894 105.573 106.7695 107.3541 108.6245 109.4406 111.9635 108.6508 111.6804 106.4013 107.7865 109.0749 107.1266 113.0994 113.0889 106.4614 115.0024 109.0919 107.105 108.6742 108.4047 108.3806 109.363 109.3182 113.5366 108.9308 108.3105 107.2776 122.4438 109.3332 110.0438 114.5106 108.6422 107.0707 107.0542 111.5819 111.0279 108.5861 109.1625 108.1458 108.2332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 11 11 11 12 12 12 5 13 20 10 10 10 14 14 14 15 15 15 8 14 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 9 22 22 22 23 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 6 11 12 6 11 12 6 11 12 10 13 20 10 13 20 10 13 20 7 7 7 9 16 17 9 16 17 9 16 17 6 6 6 18 19 21 18 19 21 18 19 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 169.1529 48.7647 -69.0695 49.1513 -71.237 170.9289 -70.834 168.7778 50.9436 55.8682 174.3466 -67.9297 178.5424 -62.9793 54.7445 -67.4173 51.061 168.7848 -162.7175 78.3068 -38.7507 50.1899 -72.1726 170.7213 -72.964 164.6735 47.5674 172.1825 49.82 -67.2861 -170.4989 -49.8382 71.2746 -78.1962 40.986 160.7199 44.3908 163.573 -76.6931 161.9883 -78.8295 40.9043 -76.0719 43.1769 163.8042 162.2554 -78.4958 42.1315 44.8162 164.065 -75.3077 -70.2658 51.7562 170.6326 168.3596 -69.6184 49.258 52.002 174.024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 465.11354799999975 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-0.032564 -0.100962 -0.183088 0.227479 -0.066508 -0.046008 -0.087481 -0.072940 -0.036250 0.002389 -0.052836 0.019095 0.001395 -0.051412 -0.032748 -0.043440 -0.048346 0.589718 -0.064721 -0.086004 -0.115576 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 15.1187 -3.4888 -11.8694 19.5353 -223.1795 -169.3097 -207.2349 9.0862 45.9161 -5.6629 -23.2715 30.5983 -7.3268 9.0862 45.9161 -5.6629 2653.4766 -255.1969 -2635.7892 810.0738 -111.0306 -1022.7895 1008.0604 -76.6135 -814.6180 15.5867 -27033.9502 -2133.7382 -32327.1419 951.4367 13770.2209 892.9516 -249.1012 13921.8838 -38.2030 -4685.9504 -10585.5959 -5488.9245 -111.3757 4235.7285 231.4894 0 -2464.1299981 4.612E-9 4.802E-6 -17.3017822,22.7491098,-5.4473276,6.7554034,34.1375162,-4.2102568 C01 [X(C7F15O4S1)] -3.3682141 -0.4770736 4.8756549 0.000005934 -0.000000983 -0.000001792 0.000000074 -0.000001058 -0.000000312 0.000000233 0.000001158 -0.000001449 0.000001095 -0.000000557 0.000001610 -0.000005042 0.000007635 0.000005086 0.000000262 0.000012040 -0.000009220 -0.000003239 0.000007369 0.000005090 0.000001122 -0.000008251 0.000004623 -0.000007382 0.000014695 -0.000000766 -0.000004724 -0.000005569 -0.000000144 0.000002725 -0.000000379 -0.000000984 -0.000002337 -0.000002345 -0.000000273 0.000001251 -0.000004712 -0.000001817 0.000004464 -0.000001300 -0.000000509 0.000000185 -0.000003187 -0.000000990 -0.000001724 0.000003591 0.000001134 0.000002086 0.000003891 -0.000003322 0.000002096 -0.000003813 -0.000003009 0.000001128 -0.000010673 -0.000003211 0.000002588 -0.000000527 0.000006439 0.000015074 -0.000009167 0.000000117 -0.000008256 -0.000000169 0.000001109 -0.000003492 0.000004807 0.000003613 0.000004532 -0.000010473 -0.000001706 -0.000004952 0.000000142 -0.000001212 -0.000002712 0.000006589 0.000001750 -0.000000990 0.000001246 0.000000144 465.11354799999975 AuxInfo=1/0/N:5;6;7;8;9;21;24;11;12;13;14;15;16;17;18;19;20;22;23;25;26;27;2;3;4;10;1/rA:27nS0O0O0O0C0C0C0C0C0O0F0F0F0F0F0F0F0F0F0F0C0F0F0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6706,.7048,2.0266;-1.4061,1.3149,1.584;-3.5778,.2536,.9544;-2.5742,-.1902,3.1937;-3.6034,2.2213,2.7328;-5.1083,2.0298,3.0733;-6.4117,.3283,4.1825;-6.2185,-.6379,5.4033;-5.5703,.0186,6.6727;-5.2317,.9598,3.9632;-3.5582,3.2502,1.8427;-2.9934,2.6445,3.8738;-5.5843,3.1568,3.6772;-7.4329,1.1842,4.4508;-6.8103,-.427,3.137;-5.4616,-1.6782,5.0239;-7.4512,-1.1052,5.7431;-4.2445,.1281,6.4895;-6.0926,1.2555,6.8538;-5.8517,1.8471,1.9732;-5.8204,-.7912,7.9944;-7.0903,-.5875,8.4105;-5.6465,-2.1128,7.768;-4.8794,-.4012,9.1828;-3.6261,-.7981,8.9661;-4.8918,.9203,9.3912;-5.3236,-1.0069,10.2974; Gaussian 16 GINC-C1113 ANFRY Original File: 6_42 ES64L-G16RevC.02 RB3LYP 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 465.11354799999975 AuxInfo=1/0/N:5;6;7;8;9;21;24;11;12;13;14;15;16;17;18;19;20;22;23;25;26;27;2;3;4;10;1/rA:27nS0O0O0O0C0C0C0C0C0O0F0F0F0F0F0F0F0F0F0F0C0F0F0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6706,.7047,2.0266;-1.4061,1.3149,1.584;-3.5778,.2536,.9544;-2.5742,-.1902,3.1937;-3.6034,2.2213,2.7328;-5.1083,2.0298,3.0733;-6.4117,.3283,4.1825;-6.2185,-.6379,5.4033;-5.5703,.0186,6.6727;-5.2317,.9598,3.9632;-3.5582,3.2502,1.8427;-2.9934,2.6445,3.8738;-5.5843,3.1568,3.6772;-7.4329,1.1843,4.4508;-6.8103,-.427,3.137;-5.4616,-1.6782,5.0239;-7.4512,-1.1052,5.7431;-4.2445,.1281,6.4895;-6.0926,1.2555,6.8538;-5.8517,1.8471,1.9732;-5.8204,-.7912,7.9944;-7.0903,-.5875,8.4105;-5.6465,-2.1128,7.768;-4.8794,-.4012,9.1828;-3.6261,-.7981,8.9661;-4.8918,.9203,9.3912;-5.3236,-1.0069,10.2974; Original File: 6_42 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 21 21 21 24 24 24 2 3 4 5 6 11 12 10 13 20 8 10 14 15 9 16 17 18 19 21 22 23 24 25 26 27 1.4721 1.4752 1.4738 1.9154 1.5548 1.3612 1.3613 1.3972 1.3644 1.3402 1.5688 1.3563 1.3592 1.35 1.5693 1.3413 1.3614 1.3429 1.3548 1.5701 1.3518 1.3521 1.5652 1.3324 1.3379 1.3441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 11 5 5 5 10 10 13 8 8 8 10 10 14 7 7 7 9 9 16 8 8 8 18 18 19 6 9 9 9 22 22 23 21 21 21 25 25 26 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 21 21 21 21 21 21 24 24 24 24 24 24 3 4 5 4 5 5 6 11 12 11 12 12 10 13 20 13 20 20 10 14 15 14 15 15 9 16 17 16 17 17 18 19 21 19 21 21 7 22 23 24 23 24 24 25 26 27 26 27 27 115.8797 115.6933 101.5954 115.4693 102.1615 102.7489 117.0337 109.95 109.6894 105.573 106.7695 107.3541 108.6245 109.4406 111.9635 108.6508 111.6804 106.4013 107.7865 109.0749 107.1266 113.0994 113.0889 106.4614 115.0024 109.0919 107.105 108.6742 108.4047 108.3806 109.363 109.3182 113.5366 108.9308 108.3105 107.2776 122.4438 109.3332 110.0438 114.5106 108.6422 107.0707 107.0542 111.5819 111.0279 108.5861 109.1625 108.1458 108.2332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 4 1 1 1 11 11 11 12 12 12 5 13 20 10 10 10 14 14 14 15 15 15 8 14 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 9 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 6 11 12 6 11 12 6 11 12 10 13 20 10 13 20 10 13 20 7 7 7 9 16 17 9 16 17 9 16 17 6 6 6 18 19 21 18 19 21 18 19 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 169.1529 48.7647 -69.0695 49.1513 -71.237 170.9289 -70.834 168.7778 50.9436 55.8682 174.3466 -67.9297 178.5424 -62.9793 54.7445 -67.4173 51.061 168.7848 -162.7175 78.3068 -38.7507 50.1899 -72.1726 170.7213 -72.964 164.6735 47.5674 172.1825 49.82 -67.2861 -170.4989 -49.8382 71.2746 -78.1962 40.986 160.7199 44.3908 163.573 -76.6931 161.9883 -78.8295 40.9043 -76.0719 43.1769 163.8042 162.2554 -78.4958 42.1315 44.8162 164.065 -75.3077 -70.2658 51.7562 170.6326 168.3596 -69.6184 49.258 52.002 174.024 -67.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00295 0.00395 0.00413 0.00438 0.00509 0.00518 0.00732 0.04516 0.04873 0.05126 0.06094 0.07660 0.08097 0.08432 0.08654 0.08909 0.09042 0.09602 0.10222 0.10632 0.10903 0.11289 0.12718 0.13058 0.13364 0.14189 0.14374 0.14640 0.14916 0.15459 0.18024 0.18675 0.19294 0.19639 0.19718 0.20361 0.20869 0.21092 0.21323 0.21511 0.21629 0.22494 0.23145 0.23243 0.23855 0.24036 0.24509 0.26986 0.28334 0.28718 0.30042 0.31372 0.31842 0.32295 0.32697 0.33093 0.33838 0.34548 0.34922 0.35687 0.36671 0.37832 0.40829 0.41743 0.43726 0.45004 0.47233 0.47817 0.51111 0.51242 0.52910 0.53276 0.53339 0.56333 Angle between quadratic step and forces= 75.18 degrees. 1 2 0.00066656 0.00000019 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.78191 2.78764 2.78512 3.61963 2.93805 2.57222 2.57246 2.64024 2.57828 2.53260 2.96461 2.56297 2.56846 2.55116 2.96556 2.53471 2.57264 2.53774 2.56017 2.96699 2.55447 2.55504 2.95780 2.51789 2.52831 2.53994 2.02248 2.01923 1.77317 2.01532 1.78305 1.79331 2.04262 1.91899 1.91444 1.84260 1.86348 1.87368 1.89586 1.91010 1.95413 1.89631 1.94919 1.85705 1.88123 1.90372 1.86971 1.97396 1.97377 1.85810 2.00717 1.90401 1.86933 1.89672 1.89202 1.89160 1.90874 1.90796 1.98159 1.90120 1.89038 1.87235 2.13705 1.90822 1.92063 1.99859 1.89616 1.86874 1.86845 1.94747 1.93780 1.89518 1.90525 1.88750 1.88903 2.95227 0.85110 -1.20549 0.85785 -1.24332 2.98327 -1.23629 2.94573 0.88913 0.97508 3.04292 -1.18560 3.11615 -1.09920 0.95547 -1.17665 0.89118 2.94585 -2.83996 1.36671 -0.67633 0.87598 -1.25965 2.97965 -1.27346 2.87409 0.83021 3.00515 0.86952 -1.17436 -2.97577 -0.86984 1.24398 -1.36478 0.71534 2.80509 0.77477 2.85489 -1.33855 2.82723 -1.37583 0.71392 -1.32770 0.75358 2.85892 2.83189 -1.37001 0.73533 0.78219 2.86348 -1.31437 -1.22637 0.90332 2.97810 2.93843 -1.21507 0.85971 0.90761 3.03729 -1.17111 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -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 0.00001 -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 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0.00006 0.00006 0.00004 2.78191 2.78764 2.78513 3.61968 2.93804 2.57222 2.57245 2.64027 2.57826 2.53258 2.96463 2.56295 2.56843 2.55121 2.96554 2.53470 2.57263 2.53774 2.56014 2.96702 2.55451 2.55502 2.95779 2.51787 2.52833 2.53994 2.02247 2.01923 1.77316 2.01533 1.78306 1.79331 2.04269 1.91895 1.91443 1.84261 1.86344 1.87370 1.89581 1.91008 1.95418 1.89635 1.94916 1.85706 1.88126 1.90372 1.86968 1.97397 1.97376 1.85809 2.00715 1.90402 1.86931 1.89673 1.89204 1.89160 1.90872 1.90794 1.98160 1.90124 1.89037 1.87236 2.13708 1.90820 1.92065 1.99859 1.89615 1.86873 1.86846 1.94746 1.93779 1.89519 1.90526 1.88751 1.88901 2.95259 0.85139 -1.20519 0.85817 -1.24303 2.98358 -1.23598 2.94601 0.88943 0.97536 3.04320 -1.18529 3.11642 -1.09892 0.95578 -1.17638 0.89146 2.94616 -2.84074 1.36595 -0.67710 0.87588 -1.25975 2.97955 -1.27360 2.87396 0.83007 3.00504 0.86941 -1.17447 -2.97582 -0.86986 1.24395 -1.36478 0.71535 2.80511 0.77477 2.85490 -1.33853 2.82725 -1.37580 0.71396 -1.32768 0.75358 2.85896 2.83194 -1.36998 0.73540 0.78220 2.86346 -1.31434 -1.22635 0.90333 2.97810 2.93847 -1.21503 0.85974 0.90767 3.03735 -1.17106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002921 0.000667 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.208286e-09 6-311+G(d,p) (5D, 7F) 27 27 27 1.00e+00 60 F 0.000000 1.472125 0.000000 1.475155 2.497794 0.000000 1.473823 2.494119 2.493610 0.000000 1.915424 2.639987 2.652440 2.662133 0.000000 2.965332 4.054000 3.160155 3.371026 1.554750 0.000000 4.334258 5.725574 4.296235 3.996633 3.684058 2.413424 0.000000 5.078640 6.446701 5.249846 4.285315 4.705952 3.711925 1.568802 0.000000 5.519550 6.701932 6.060065 4.596090 4.923792 4.149024 2.646687 1.569304 0.000000 3.220973 4.519062 3.505291 2.996132 2.399322 1.397152 1.356264 2.366537 2.888247 0.000000 2.701991 2.905833 3.125548 3.824799 1.361159 2.325144 4.706899 5.905284 6.149825 3.541577 0.000000 2.697953 3.087150 3.818495 2.945102 1.361285 2.343424 4.140711 4.849260 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4.142538 3.514738 2.941538 2.195303 0.000000 3.380403 4.494253 2.957696 4.047412 2.402502 1.340193 2.738860 4.251479 5.050504 2.265309 2.691838 3.523964 2.165694 3.012922 2.728460 4.678317 5.048405 5.092630 4.922135 0.000000 6.911834 8.063158 7.462036 5.826320 6.455596 5.716853 4.016587 2.625961 1.570066 4.434286 7.700193 6.064249 5.854956 4.365677 4.970631 3.120778 2.797569 2.365024 2.358826 6.573847 0.000000 7.871316 9.084611 8.284813 6.911459 7.230795 6.266156 4.378879 3.131396 2.386975 5.062299 8.386840 6.914642 6.220305 4.351481 5.283382 3.912940 2.741007 3.507304 2.610682 6.992806 1.351769 0.000000 7.053949 8.244491 7.503628 5.836100 6.950705 6.284205 4.404559 2.845064 2.397571 4.908109 8.260223 6.695926 6.671377 5.006544 5.063933 2.784449 2.893546 2.936268 3.518562 7.021546 1.352069 2.196323 0.000000 7.570531 8.529377 8.356376 6.420924 7.078728 6.579402 5.280404 4.016686 2.637041 5.405597 8.303900 6.404586 6.593038 5.605834 6.346749 4.389292 4.352153 2.817284 3.104987 7.614313 1.565203 2.349324 2.349309 0.000000 7.164385 7.993032 8.080572 5.898938 6.926179 6.702218 5.649003 4.409086 3.115554 5.540524 8.193658 6.179281 6.888319 6.229710 6.652542 4.436732 5.011358 2.715481 3.842284 7.800694 2.399874 3.514835 2.691753 1.332410 0.000000 7.695277 8.559072 8.564485 6.709238 6.905570 6.418287 5.458123 4.482392 2.943396 5.438771 8.011626 6.084264 6.175091 5.561872 6.679212 5.113746 4.895140 3.076764 2.827192 7.537022 2.396399 2.840625 3.521904 1.337922 2.176159 0.000000 8.852933 9.831618 9.587927 7.660912 8.402629 7.839425 6.352858 4.988952 3.775061 6.633158 9.629186 7.747601 7.825109 6.590399 7.336163 5.317858 5.027778 4.117393 4.191530 8.815688 2.365895 2.618787 2.779386 1.344078 2.167335 2.172990 0.000000 0.3277004 0.1095511 0.1018242 1 -2464.12999812 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.58D-14 1.19D-09 XBig12= 7.82D+01 1.72D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.58D-14 1.19D-09 XBig12= 2.90D+01 7.16D-01. 81 vectors produced by pass 2 Test12= 6.58D-14 1.19D-09 XBig12= 3.28D-01 4.37D-02. 81 vectors produced by pass 3 Test12= 6.58D-14 1.19D-09 XBig12= 5.97D-03 7.88D-03. 81 vectors produced by pass 4 Test12= 6.58D-14 1.19D-09 XBig12= 3.23D-05 4.37D-04. 81 vectors produced by pass 5 Test12= 6.58D-14 1.19D-09 XBig12= 9.56D-08 1.88D-05. 55 vectors produced by pass 6 Test12= 6.58D-14 1.19D-09 XBig12= 2.69D-10 1.72D-06. 7 vectors produced by pass 7 Test12= 6.58D-14 1.19D-09 XBig12= 4.28D-13 6.36D-08. 3 vectors produced by pass 8 Test12= 6.58D-14 1.19D-09 XBig12= 5.98D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 551 with 84 vectors. Isotropic polarizability for W= 0.000000 130.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT38300.300S 2025-09-25T04:17:49.000 -24.67835 -24.66718 -24.66337 -24.66138 -24.65612 -24.64680 -24.64151 -24.62776 -24.62192 -24.59698 -24.59666 -19.12497 -18.96278 -18.96200 -18.96180 -10.40784 -10.36107 -10.34863 -10.33983 -10.33547 -10.32957 -10.25247 -7.97716 -5.94013 -5.93928 -5.93924 -1.29972 -1.26118 -1.24775 -1.23847 -1.22606 -1.21121 -1.21036 -1.20565 -1.19596 -1.18449 -1.17465 -1.16755 -1.16066 -1.14137 -1.10982 -1.04375 -0.98392 -0.84867 -0.84757 -0.77912 -0.75498 -0.71434 -0.67558 -0.64097 -0.61315 -0.59084 -0.58640 -0.57976 -0.57902 -0.55852 -0.55756 -0.54917 -0.54742 -0.53816 -0.52697 -0.52199 -0.51258 -0.50721 -0.49755 -0.47578 -0.45637 -0.45415 -0.44880 -0.44600 -0.43766 -0.43348 -0.42948 -0.42380 -0.41738 -0.41202 -0.40573 -0.40339 -0.39938 -0.39752 -0.39192 -0.38992 -0.38705 -0.38542 -0.37895 -0.37709 -0.37216 -0.36852 -0.36364 -0.35761 -0.35421 -0.34622 -0.34142 -0.33323 -0.33160 -0.32743 -0.31516 -0.31495 -0.30833 -0.29933 -0.29160 -0.27853 -0.20167 -0.20118 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4.11480 4.12762 4.15021 4.17779 4.17947 4.18966 4.20887 4.22918 4.23491 4.24528 4.24993 4.25254 4.25843 4.26554 4.33279 4.38120 4.58156 4.69711 4.73765 4.81484 4.85941 4.88116 4.90570 4.95982 4.97970 5.00296 5.02021 5.03018 5.03383 5.04477 5.04993 5.17095 5.18825 5.19403 5.20842 5.21594 5.23756 5.27593 5.31092 5.45340 5.47163 5.49068 5.79481 6.34761 6.36588 6.37383 6.37712 6.39734 6.40460 6.41342 6.41927 6.42810 6.43727 6.44443 6.44938 6.45665 6.46529 6.47552 6.47907 6.48382 6.48985 6.49666 6.50655 6.50974 6.51249 6.51811 6.52966 6.54198 6.54339 6.55256 6.57137 6.58724 6.60218 6.61567 6.62275 6.63049 6.65254 6.67507 6.70633 6.72406 6.74776 6.80991 6.81419 6.84610 6.85510 6.87381 6.89063 6.93155 8.33424 17.51623 17.59153 17.61714 23.50426 23.57921 23.60909 23.63132 23.64579 23.67216 23.69477 49.99248 50.02199 50.04854 50.09877 66.78566 66.79444 66.80501 66.82195 66.84043 66.85280 66.86568 66.86954 66.87687 66.87835 66.89082 66.90001 66.90918 66.91487 66.94959 189.42417 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 S O O O C C C C C O F F F F F F F F F F C F F C F F F 0.346140 -0.217318 -0.311815 -0.269925 -0.305154 0.038881 -0.032564 -0.100962 -0.183088 0.227479 -0.066508 -0.046008 -0.087481 -0.072940 -0.036251 0.002389 -0.052836 0.019095 0.001395 -0.051412 -0.032748 -0.043440 -0.048346 0.589718 -0.064721 -0.086004 -0.115577 -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 19 20 21 22 23 24 25 26 27 S O O O C C C C C O F F F F F F F F F F C F F C F F F 0.346140 -0.217318 -0.311815 -0.269925 -0.305154 0.038881 -0.032564 -0.100962 -0.183088 0.227479 -0.066508 -0.046008 -0.087481 -0.072940 -0.036251 0.002389 -0.052836 0.019095 0.001395 -0.051412 -0.032748 -0.043440 -0.048346 0.589718 -0.064721 -0.086004 -0.115577 -1.00000 129.193 1.083 124.162 -7.541 -5.479 137.466 182.200 -1.238 179.279 -2.747 -0.479 175.908 -2.5811 -0.0017 -0.0013 0.0003 0.4773 1.7583 11.6050 16.2711 23.8284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6038 16.2672 23.8280 34.9715 42.1652 47.3161 61.3079 70.6788 84.4255 108.9119 137.6246 157.1911 172.2964 189.9580 200.7978 201.8050 219.1514 235.4033 243.8654 245.4709 248.6511 280.0426 289.2685 293.8585 303.8206 314.0941 317.9877 330.8498 336.0819 358.8172 373.1325 378.4757 412.6239 450.9547 480.2692 501.1768 520.7994 527.5792 541.8534 549.4102 557.1287 584.5036 595.0882 603.3771 616.7769 630.3392 639.0008 695.4218 724.5805 759.1059 795.7648 824.7161 927.5586 992.3105 1019.4212 1067.8214 1102.8584 1104.1623 1115.5448 1122.0551 1134.1610 1141.6317 1152.8848 1168.3468 1173.7604 1184.9903 1211.3198 1218.1304 1223.2012 1228.7391 1239.8848 1248.9343 1291.8114 1309.2509 1349.6807 18.0993 17.0264 18.1572 17.7501 18.4076 17.7095 18.6586 18.2506 18.2938 17.8360 17.2321 17.4716 17.8893 17.3160 18.1580 17.4374 18.3341 17.8776 18.6621 18.7426 18.3450 18.1063 18.3101 18.5419 18.7212 18.2618 18.5368 18.3717 18.1207 18.4938 17.8068 18.6636 17.4722 17.5830 17.5141 17.5998 17.7596 17.8966 17.7103 17.3880 17.0699 17.4373 18.1560 20.0196 17.3864 17.7227 17.3591 17.4738 15.8155 16.0503 15.9768 15.6644 13.6528 15.9093 13.1089 13.0340 13.2649 13.1234 13.2051 13.5331 13.3666 13.3808 13.1764 13.2527 13.1083 13.1410 14.9757 13.7772 18.4947 15.7856 12.6650 12.7002 12.6601 12.4594 12.5136 0.0014 0.0027 0.0061 0.0128 0.0193 0.0234 0.0413 0.0537 0.0768 0.1247 0.1923 0.2544 0.3129 0.3681 0.4314 0.4184 0.5188 0.5837 0.6539 0.6654 0.6683 0.8366 0.9027 0.9434 1.0182 1.0615 1.1044 1.1848 1.2059 1.4029 1.4607 1.5751 1.7527 2.1067 2.3802 2.6046 2.8381 2.9349 3.0637 3.0924 3.1217 3.5100 3.7882 4.2942 3.8969 4.1488 4.1762 4.9789 4.8922 5.4493 5.9609 6.2773 6.9208 9.2299 8.0265 8.7564 9.5059 9.4268 9.6820 10.0387 10.1303 10.2751 10.3186 10.6586 10.6403 10.8720 12.9466 12.0448 16.3039 14.0421 11.4714 11.6719 12.4476 12.5832 13.4305 2.9530 0.4696 0.3578 0.6511 0.1202 2.5973 0.2668 0.4408 0.3470 0.5658 2.0102 0.5135 0.4179 0.5958 1.4652 0.4086 1.3032 0.6925 0.0407 0.0282 0.1977 2.7215 4.2554 0.6298 0.6737 0.4949 0.0576 0.5463 2.8355 0.5029 0.5460 0.4515 2.2170 7.2044 7.7728 30.3270 5.7145 17.4536 2.8493 13.4235 12.7217 10.8222 30.6207 126.0592 9.7918 28.4717 14.6480 7.3905 137.2922 56.6586 48.5311 61.3853 93.9811 37.3485 51.5256 133.0926 67.5686 32.2830 88.4617 84.9254 208.3728 201.5088 7.5719 183.1698 388.5207 258.2827 302.6243 542.2390 483.4282 310.0188 105.0332 16.7940 182.4216 248.8694 15.5426 0.07 -0.03 0.27 0.03 -0.02 0.16 0.10 -0.28 0.34 0.13 0.18 0.42 -0.04 0.02 0.00 -0.06 -0.00 -0.08 -0.09 0.06 -0.01 -0.07 0.04 -0.03 0.00 0.01 -0.05 -0.08 0.03 -0.05 -0.02 -0.09 -0.12 -0.14 0.19 -0.01 -0.13 0.01 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