Gaussian 16 GINC-C151404 ANFRY Original File: 4_8 ES64L-G16RevC.02 25-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 (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 365.09853519999984 -1 1 AuxInfo=1/0/N:5;6;7;8;9;11;12;13;14;15;16;17;18;19;20;21;2;3;4;10;1/rA:21nS0O0O0O0C0C0C0C0C0O0F0F0F0F0F0F0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.9899,.588,1.8773;-4.0804,-.7829,1.4617;-3.6744,.794,3.2848;-3.3528,1.4953,.9675;-5.8041,1.1384,1.8569;-6.5807,.4022,2.9381;-5.2583,-.3057,4.8236;-4.1143,.3451,5.6829;-3.7797,1.8672,5.5349;-6.0122,.6165,4.1861;-6.3717,.9171,.648;-5.8769,2.4695,2.0787;-7.8608,.8556,3.0543;-6.0797,-.961,5.7132;-4.764,-1.2931,4.0927;-2.9904,-.3637,5.5424;-4.4629,.1676,6.9904;-4.6019,2.5944,4.8059;-3.85,2.4152,6.7742;-2.5345,2.064,5.1477;-6.7113,-.8925,2.6406; g16 Output=./4_8.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: 4_8 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 2 3 4 5 6 11 12 10 13 21 8 10 14 15 9 16 17 18 19 20 1.4354 1.457 1.4342 1.8959 1.5213 1.3538 1.3514 1.388 1.363 1.3349 1.5718 1.3511 1.3768 1.3242 1.5655 1.3362 1.3648 1.3176 1.3568 1.3188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 3 4 5 4 5 5 6 11 12 11 12 12 10 13 21 13 21 21 10 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 7 115.3647 116.6475 102.3497 115.2869 100.1712 103.5674 109.9 111.3079 109.6213 109.9674 109.4208 106.5556 110.8055 112.2786 111.1588 104.8737 112.9661 104.4624 112.4238 106.1483 109.808 107.2688 117.1797 102.9676 120.4328 109.5727 106.4979 109.0301 105.7618 104.2746 117.0955 107.1711 112.0022 104.4886 110.1434 104.8841 123.1937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 4 4 4 1 1 1 11 11 11 12 12 12 5 13 21 10 10 10 14 14 14 15 15 15 8 14 15 7 7 7 16 16 16 17 17 17 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 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 6 11 12 6 11 12 6 11 12 10 13 21 10 13 21 10 13 21 7 7 7 9 16 17 9 16 17 9 16 17 6 6 6 18 19 20 18 19 20 18 19 20 66.8305 -55.2433 -172.8733 -52.1693 -174.2431 68.1269 -171.4917 66.4344 -51.1956 57.081 173.98 -69.4064 179.9483 -63.1527 53.4609 -63.3366 53.5624 170.176 -103.7818 134.8503 21.6968 -11.0689 -138.675 109.1009 -128.0574 104.3365 -7.8876 121.2963 -6.3099 -118.534 146.4533 -97.2283 17.8456 8.6904 125.5775 -119.9143 136.5421 -106.5707 7.9375 -111.8429 5.0442 119.5524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 21 1.00e+00 60 F Berny optimization. local minimum Step number 29 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00267 0.00436 0.00482 0.00551 0.01673 0.05159 0.05203 0.06923 0.07148 0.08361 0.08893 0.09142 0.09455 0.10243 0.10956 0.11194 0.11597 0.13902 0.14740 0.18314 0.18419 0.19582 0.19820 0.20269 0.20921 0.21723 0.22269 0.23698 0.24433 0.24518 0.24918 0.25402 0.25903 0.26465 0.26811 0.28523 0.30205 0.33178 0.40274 0.44503 0.48088 0.49664 0.51270 0.52936 0.54027 0.54545 0.55185 0.56471 0.58496 0.59242 0.61279 0.62615 0.64253 0.79947 0.92625 1.02824 -6.32544073e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.78346 2.78987 2.78165 3.62252 2.93689 2.57096 2.57197 2.64110 2.57692 2.53382 2.95273 2.56135 2.57585 2.54652 2.95087 2.56357 2.55700 2.50500 2.55834 2.51508 2.01452 2.02095 1.79212 2.01954 1.78745 1.77291 2.03656 1.91218 1.91996 1.85488 1.85897 1.87386 1.89796 1.91444 1.95125 1.88636 1.95148 1.86093 1.88277 1.87003 1.90210 1.96634 1.97900 1.86008 2.04211 1.87558 1.89721 1.87743 1.87995 1.88662 1.94793 1.87984 1.93887 1.88587 1.92344 1.88549 2.13418 1.21924 -0.88848 -2.94452 -0.87527 -2.98299 1.24416 -2.96799 1.20747 -0.84857 1.21333 -3.01031 -0.94982 -2.93205 -0.87249 1.18799 -0.93788 1.12167 -3.10103 -2.71316 1.49279 -0.55016 -0.97797 -3.09033 1.15501 -3.09933 1.07149 -0.96636 1.17760 -0.93476 -2.97261 -2.93284 -0.87239 1.24221 1.18948 -3.02640 -0.96477 -2.98231 -0.91501 1.14662 -0.95242 1.11488 -3.10667 0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00000 0.00003 0.00003 -0.00005 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -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 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00006 0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00007 -0.00001 0.00005 -0.00001 -0.00002 -0.00003 0.00004 -0.00000 0.00003 -0.00000 0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00006 -0.00002 0.00004 -0.00002 0.00004 -0.00008 0.00003 -0.00003 0.00004 -0.00002 0.00007 0.00000 -0.00004 -0.00003 0.00001 0.00004 0.00002 -0.00004 0.00006 0.00003 0.00006 0.00006 0.00003 0.00006 0.00005 0.00002 0.00005 0.00003 0.00005 0.00002 0.00006 0.00007 0.00005 0.00004 0.00006 0.00003 -0.00041 -0.00041 -0.00040 0.00026 0.00024 0.00015 0.00024 0.00022 0.00013 0.00023 0.00021 0.00013 0.00045 0.00041 0.00048 -0.00013 -0.00015 -0.00017 -0.00012 -0.00013 -0.00015 -0.00003 -0.00004 -0.00006 0.00004 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00006 -0.00010 0.00002 -0.00003 -0.00006 0.00001 0.00004 0.00005 -0.00005 0.00006 -0.00002 0.00006 -0.00006 0.00004 0.00003 -0.00008 0.00002 0.00002 -0.00007 0.00012 -0.00005 -0.00003 0.00000 -0.00005 0.00001 0.00004 0.00005 0.00001 -0.00002 -0.00010 0.00003 0.00004 0.00002 0.00006 -0.00001 -0.00002 -0.00009 0.00006 0.00001 -0.00001 -0.00001 -0.00000 -0.00005 0.00005 -0.00007 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00008 0.00000 0.00003 0.00010 -0.00001 0.00002 0.00009 -0.00005 -0.00012 -0.00008 -0.00006 -0.00010 -0.00004 -0.00009 -0.00012 -0.00006 -0.00003 -0.00006 -0.00000 0.00004 0.00008 -0.00005 0.00005 -0.00000 -0.00003 0.00009 0.00004 0.00001 0.00003 -0.00003 -0.00005 0.00005 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00007 0.00005 -0.00007 0.00001 0.00002 -0.00005 0.00002 0.00003 0.00004 -0.00009 -0.00001 -0.00003 0.00011 -0.00007 0.00001 -0.00000 -0.00003 0.00002 0.00005 -0.00007 0.00014 -0.00005 -0.00005 0.00001 -0.00006 -0.00000 0.00001 0.00005 0.00003 0.00001 -0.00009 -0.00000 0.00006 -0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00002 0.00004 -0.00004 0.00003 -0.00002 0.00002 0.00005 -0.00010 0.00002 -0.00002 0.00005 0.00000 -0.00004 0.00009 0.00001 0.00007 0.00007 -0.00001 0.00005 0.00005 -0.00003 0.00003 0.00002 0.00006 0.00010 0.00006 0.00010 0.00015 0.00003 0.00008 0.00012 -0.00046 -0.00053 -0.00048 0.00019 0.00014 0.00011 0.00015 0.00009 0.00007 0.00020 0.00015 0.00012 0.00049 0.00049 0.00043 -0.00009 -0.00015 -0.00020 -0.00002 -0.00009 -0.00014 -0.00000 -0.00007 -0.00011 2.78351 2.78983 2.78166 3.62251 2.93685 2.57095 2.57204 2.64115 2.57685 2.53383 2.95275 2.56130 2.57588 2.54655 2.95091 2.56347 2.55699 2.50496 2.55845 2.51500 2.01453 2.02094 1.79209 2.01956 1.78750 1.77284 2.03670 1.91214 1.91991 1.85489 1.85891 1.87386 1.89797 1.91448 1.95128 1.88637 1.95139 1.86092 1.88283 1.86999 1.90213 1.96637 1.97896 1.86004 2.04208 1.87563 1.89717 1.87746 1.87993 1.88664 1.94798 1.87974 1.93889 1.88585 1.92349 1.88549 2.13414 1.21933 -0.88847 -2.94445 -0.87520 -2.98300 1.24421 -2.96794 1.20744 -0.84853 1.21334 -3.01025 -0.94972 -2.93199 -0.87239 1.18814 -0.93785 1.12175 -3.10091 -2.71362 1.49226 -0.55063 -0.97778 -3.09019 1.15512 -3.09919 1.07159 -0.96629 1.17780 -0.93461 -2.97248 -2.93235 -0.87190 1.24264 1.18940 -3.02655 -0.96497 -2.98233 -0.91510 1.14649 -0.95242 1.11481 -3.10679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000015 0.001677 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.099193e-08 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 2 3 4 5 6 11 12 10 13 21 8 10 14 15 9 16 17 18 19 20 1.4729 1.4763 1.472 1.917 1.5541 1.3605 1.361 1.3976 1.3636 1.3408 1.5625 1.3554 1.3631 1.3476 1.5615 1.3566 1.3531 1.3256 1.3538 1.3309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 3 4 5 4 5 5 6 11 12 11 12 12 10 13 21 13 21 21 10 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 7 115.4233 115.7917 102.6808 115.7112 102.4133 101.5803 116.6862 109.56 110.0059 106.2769 106.5112 107.3644 108.7452 109.6892 111.7984 108.0806 111.8118 106.6233 107.8747 107.1451 108.9822 112.6628 113.3883 106.5748 117.004 107.463 108.7023 107.5689 107.7129 108.0954 111.6083 107.7068 111.0891 108.0526 110.2051 108.0304 122.2797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 11 11 11 12 12 12 5 13 21 10 10 10 14 14 14 15 15 15 8 14 15 7 7 7 16 16 16 17 17 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 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 6 11 12 6 11 12 6 11 12 10 13 21 10 13 21 10 13 21 7 7 7 9 16 17 9 16 17 9 16 17 6 6 6 18 19 20 18 19 20 18 19 69.8571 -50.9064 -168.7088 -50.1491 -170.9126 71.285 -170.0534 69.1831 -48.6193 69.5185 -172.4779 -54.4206 -167.9938 -49.9902 68.0671 -53.7367 64.2669 -177.6758 -155.4528 85.5305 -31.5217 -56.0336 -177.0629 66.1769 -177.5787 61.392 -55.3682 67.4717 -53.5576 -170.3177 -168.0395 -49.9844 71.1735 68.1525 -173.4001 -55.2771 -170.8738 -52.4264 65.6966 -54.5696 63.8778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.09853519999984 AuxInfo=1/0/N:5;6;7;8;9;11;12;13;14;15;16;17;18;19;20;21;2;3;4;10;1/rA:21nS0O0O0O0C0C0C0C0C0O0F0F0F0F0F0F0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.9899,.588,1.8773;-4.0804,-.7829,1.4617;-3.6744,.794,3.2848;-3.3528,1.4953,.9675;-5.8041,1.1384,1.8569;-6.5807,.4022,2.9381;-5.2583,-.3057,4.8236;-4.1143,.3451,5.6829;-3.7797,1.8672,5.5349;-6.0122,.6165,4.1861;-6.3717,.9171,.648;-5.8769,2.4695,2.0787;-7.8608,.8556,3.0543;-6.0797,-.9611,5.7132;-4.764,-1.2931,4.0927;-2.9904,-.3637,5.5424;-4.4629,.1676,6.9904;-4.6019,2.5944,4.8059;-3.85,2.4152,6.7742;-2.5345,2.064,5.1477;-6.7113,-.8925,2.6406; 0.000000 1.435396 0.000000 1.457027 2.444406 0.000000 1.434192 2.442103 2.442342 0.000000 1.895887 2.611288 2.587069 2.631924 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3.93374 3.93589 3.94219 3.97784 3.97971 3.99933 4.02961 4.07556 4.09706 4.09891 4.11040 4.16324 4.17183 4.18049 4.21970 4.23897 4.24362 4.26279 4.27863 4.29392 4.31383 4.32307 4.60604 4.70866 4.80791 4.86643 4.90172 4.98925 5.01169 5.02024 5.02162 5.04258 5.05812 5.17686 5.18866 5.20241 5.21852 5.22996 5.23064 5.26303 5.29041 5.45709 5.47361 5.47805 5.78510 6.37673 6.38210 6.39839 6.41257 6.43229 6.44095 6.44852 6.45291 6.46034 6.46674 6.47269 6.48004 6.48337 6.49237 6.49419 6.50690 6.51267 6.52073 6.53377 6.55434 6.55839 6.58144 6.61528 6.63428 6.64738 6.66484 6.70815 6.78114 6.80842 6.82939 6.86384 6.91108 6.92511 8.34457 17.51397 17.59570 17.61396 23.54981 23.60522 23.63368 23.65790 23.69337 50.00036 50.02214 50.05620 50.08445 66.81946 66.83023 66.83997 66.85321 66.85483 66.88054 66.88970 66.89729 66.90599 66.91832 66.94093 189.43828 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O C C C C C O F F F F F F F F F F F 0.294859 -0.252648 -0.291283 -0.275613 -0.317518 0.182188 -0.019502 -0.044274 0.478440 0.133793 -0.075445 -0.057122 -0.117854 -0.116391 -0.050023 -0.092748 -0.069325 -0.042285 -0.138907 -0.060138 -0.068204 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 20.9532 -4.0754 -7.4711 22.6155 -224.7041 -137.3711 -160.4162 16.7437 33.8835 -4.6288 -50.5403 36.7927 13.7476 16.7437 33.8835 -4.6288 2339.0739 -282.3973 -1553.7160 658.2544 -159.7606 -626.2452 766.4032 -109.0502 -462.1213 14.8369 -21913.9713 -1312.7474 -15040.7715 1444.5353 7349.9477 1197.6656 -917.8623 7224.0627 -1047.6974 -3593.5084 -6247.0827 -2557.6486 -351.5555 2157.2719 429.1807 0 -1988.4204341 5.107E-9 2.867E-5 -37.5754814,27.3544953,10.2209861,12.4485134,25.1915267,-3.4413647 C01[X(C5F11O4S1)] -0.9451273 -0.3115792 4.0589028 0.000009344 0.000036299 0.000046507 0.000000039 -0.000037359 -0.000017111 -0.000008183 -0.000003800 -0.000026578 0.000002584 0.000007706 -0.000007305 0.000014925 -0.000041003 -0.000020739 -0.000090890 0.000032834 -0.000017713 -0.000023953 0.000067619 -0.000014847 0.000028862 -0.000062629 0.000036514 0.000028302 -0.000009432 -0.000085558 0.000029048 -0.000039381 0.000039534 0.000005094 0.000000247 -0.000001945 -0.000000332 0.000023007 0.000011338 0.000048050 -0.000006626 -0.000006440 -0.000003312 -0.000008301 0.000004293 0.000006933 -0.000021465 -0.000006394 -0.000013785 0.000029105 -0.000025122 -0.000014792 0.000011293 0.000001675 0.000007389 -0.000000969 0.000015681 -0.000002067 0.000011501 0.000039758 -0.000033523 0.000017032 0.000023969 0.000010267 -0.000005677 0.000010481 365.09853519999984 AuxInfo=1/0/N:5;6;7;8;9;11;12;13;14;15;16;17;18;19;20;21;2;3;4;10;1/rA:21nS0O0O0O0C0C0C0C0C0O0F0F0F0F0F0F0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.1627,.9271,.9765;-4.1525,-.4029,.3437;-3.3033,1.0684,2.1686;-4.1701,2.0749,.0549;-5.9248,1.0234,1.7251;-6.2196,.0972,2.9378;-5.1464,-.2555,5.068;-4.6309,.6436,6.2373;-3.4517,1.6159,5.9173;-5.4951,.5573,4.0409;-6.8426,.7073,.7719;-6.1873,2.2941,2.1361;-7.5461,.1553,3.2485;-6.1992,-.9755,5.5487;-4.1879,-1.1456,4.7441;-4.2231,-.1803,7.2349;-5.6626,1.3862,6.7009;-3.826,2.5816,5.09;-3.0622,2.1878,7.0809;-2.4108,.9569,5.4136;-5.946,-1.1862,2.6621; Gaussian 16 GINC-C151404 ANFRY Original File: 4_8 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 0 365.09853519999984 AuxInfo=1/0/N:5;6;7;8;9;11;12;13;14;15;16;17;18;19;20;21;2;3;4;10;1/rA:21nS0O0O0O0C0C0C0C0C0O0F0F0F0F0F0F0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.1627,.9271,.9765;-4.1525,-.4029,.3437;-3.3033,1.0684,2.1686;-4.1701,2.0749,.0549;-5.9248,1.0234,1.7251;-6.2196,.0972,2.9378;-5.1464,-.2555,5.068;-4.6309,.6436,6.2373;-3.4517,1.6159,5.9173;-5.4951,.5573,4.0409;-6.8426,.7073,.7719;-6.1873,2.2941,2.1361;-7.5461,.1553,3.2485;-6.1992,-.9755,5.5487;-4.1879,-1.1456,4.7441;-4.2231,-.1803,7.2349;-5.6626,1.3862,6.7009;-3.826,2.5816,5.09;-3.0622,2.1878,7.0809;-2.4108,.9569,5.4136;-5.946,-1.1862,2.6621; Original File: 4_8 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 2 3 4 5 6 11 12 10 13 21 8 10 14 15 9 16 17 18 19 20 1.4729 1.4763 1.472 1.917 1.5541 1.3605 1.361 1.3976 1.3636 1.3408 1.5625 1.3554 1.3631 1.3476 1.5615 1.3566 1.3531 1.3256 1.3538 1.3309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 3 4 5 4 5 5 6 11 12 11 12 12 10 13 21 13 21 21 10 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 7 115.4233 115.7917 102.6808 115.7112 102.4133 101.5803 116.6862 109.56 110.0059 106.2769 106.5112 107.3644 108.7452 109.6892 111.7984 108.0806 111.8118 106.6233 107.8747 107.1451 108.9822 112.6628 113.3883 106.5748 117.004 107.463 108.7023 107.5689 107.7129 108.0954 111.6083 107.7068 111.0891 108.0526 110.2051 108.0304 122.2797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 4 1 1 1 11 11 11 12 12 12 5 13 21 10 10 10 14 14 14 15 15 15 8 14 15 7 7 7 16 16 16 17 17 17 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 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 6 11 12 6 11 12 6 11 12 10 13 21 10 13 21 10 13 21 7 7 7 9 16 17 9 16 17 9 16 17 6 6 6 18 19 20 18 19 20 18 19 20 69.8571 -50.9064 -168.7088 -50.1491 -170.9126 71.285 -170.0534 69.1831 -48.6193 69.5185 -172.4779 -54.4206 -167.9938 -49.9902 68.0671 -53.7367 64.2669 -177.6758 -155.4528 85.5305 -31.5217 -56.0336 -177.0629 66.1769 -177.5787 61.392 -55.3682 67.4717 -53.5576 -170.3177 -168.0395 -49.9844 71.1735 68.1525 -173.4001 -55.2771 -170.8738 -52.4264 65.6966 -54.5696 63.8778 -177.9992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00258 0.00414 0.00452 0.00489 0.01545 0.04611 0.05041 0.07716 0.08060 0.08569 0.08713 0.09213 0.10112 0.10812 0.11103 0.11519 0.12789 0.13291 0.14333 0.14614 0.14902 0.16537 0.18568 0.19604 0.19963 0.20438 0.20781 0.21358 0.21660 0.21776 0.22457 0.23339 0.23687 0.24352 0.24909 0.25278 0.28554 0.29938 0.31841 0.32249 0.32684 0.32787 0.34181 0.35511 0.37859 0.38054 0.40872 0.41766 0.44840 0.47562 0.51184 0.51299 0.52708 0.53445 0.53722 0.56421 Angle between quadratic step and forces= 69.03 degrees. 1 2 0.00066653 0.00000031 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.78346 2.78987 2.78165 3.62252 2.93689 2.57096 2.57197 2.64110 2.57692 2.53382 2.95273 2.56135 2.57585 2.54652 2.95087 2.56357 2.55700 2.50500 2.55834 2.51508 2.01452 2.02095 1.79212 2.01954 1.78745 1.77291 2.03656 1.91218 1.91996 1.85488 1.85897 1.87386 1.89796 1.91444 1.95125 1.88636 1.95148 1.86093 1.88277 1.87003 1.90210 1.96634 1.97900 1.86008 2.04211 1.87558 1.89721 1.87743 1.87995 1.88662 1.94793 1.87984 1.93887 1.88587 1.92344 1.88549 2.13418 1.21924 -0.88848 -2.94452 -0.87527 -2.98299 1.24416 -2.96799 1.20747 -0.84857 1.21333 -3.01031 -0.94982 -2.93205 -0.87249 1.18799 -0.93788 1.12167 -3.10103 -2.71316 1.49279 -0.55016 -0.97797 -3.09033 1.15501 -3.09933 1.07149 -0.96636 1.17760 -0.93476 -2.97261 -2.93284 -0.87239 1.24221 1.18948 -3.02640 -0.96477 -2.98231 -0.91501 1.14662 -0.95242 1.11488 -3.10667 0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00000 0.00003 0.00003 -0.00005 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -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 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 0.00002 -0.00004 0.00001 -0.00002 0.00011 0.00016 -0.00024 0.00005 -0.00002 -0.00015 0.00003 0.00014 0.00007 -0.00016 0.00009 -0.00005 0.00015 -0.00011 0.00001 -0.00001 -0.00005 0.00000 0.00009 -0.00004 0.00020 -0.00005 -0.00004 -0.00002 -0.00010 0.00000 -0.00000 0.00009 0.00000 0.00005 -0.00018 0.00005 0.00012 -0.00006 -0.00001 0.00009 -0.00006 -0.00008 0.00008 0.00009 -0.00011 0.00001 -0.00009 0.00002 0.00013 -0.00018 0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00009 -0.00003 -0.00004 -0.00012 -0.00006 -0.00006 -0.00014 -0.00008 0.00003 0.00014 0.00026 0.00008 0.00019 0.00031 0.00003 0.00014 0.00026 -0.00064 -0.00077 -0.00076 0.00034 0.00020 0.00018 0.00020 0.00006 0.00004 0.00033 0.00019 0.00017 0.00081 0.00087 0.00078 -0.00013 -0.00021 -0.00029 0.00005 -0.00002 -0.00011 0.00003 -0.00004 -0.00013 0.00008 -0.00006 0.00002 -0.00004 0.00001 -0.00002 0.00011 0.00016 -0.00024 0.00005 -0.00002 -0.00015 0.00003 0.00014 0.00007 -0.00016 0.00009 -0.00005 0.00015 -0.00011 0.00001 -0.00001 -0.00005 0.00000 0.00009 -0.00004 0.00020 -0.00005 -0.00004 -0.00002 -0.00010 0.00000 -0.00000 0.00009 0.00000 0.00005 -0.00018 0.00005 0.00012 -0.00006 -0.00001 0.00009 -0.00006 -0.00008 0.00008 0.00009 -0.00011 0.00001 -0.00009 0.00002 0.00013 -0.00018 0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00009 -0.00003 -0.00004 -0.00012 -0.00006 -0.00006 -0.00014 -0.00008 0.00003 0.00014 0.00026 0.00008 0.00019 0.00031 0.00003 0.00014 0.00026 -0.00064 -0.00077 -0.00076 0.00034 0.00020 0.00018 0.00020 0.00006 0.00004 0.00033 0.00019 0.00017 0.00081 0.00087 0.00078 -0.00013 -0.00021 -0.00029 0.00005 -0.00002 -0.00011 0.00003 -0.00004 -0.00013 2.78354 2.78981 2.78167 3.62248 2.93689 2.57094 2.57208 2.64126 2.57669 2.53387 2.95270 2.56120 2.57588 2.54666 2.95094 2.56340 2.55709 2.50494 2.55850 2.51497 2.01452 2.02093 1.79207 2.01954 1.78754 1.77287 2.03676 1.91213 1.91992 1.85486 1.85887 1.87386 1.89796 1.91453 1.95125 1.88641 1.95130 1.86098 1.88289 1.86998 1.90209 1.96643 1.97894 1.86000 2.04218 1.87568 1.89711 1.87744 1.87985 1.88664 1.94806 1.87966 1.93888 1.88584 1.92348 1.88550 2.13418 1.21922 -0.88857 -2.94456 -0.87531 -2.98310 1.24410 -2.96805 1.20734 -0.84865 1.21335 -3.01017 -0.94956 -2.93196 -0.87230 1.18831 -0.93785 1.12181 -3.10077 -2.71380 1.49202 -0.55092 -0.97763 -3.09013 1.15519 -3.09914 1.07155 -0.96632 1.17793 -0.93457 -2.97243 -2.93204 -0.87153 1.24299 1.18935 -3.02661 -0.96506 -2.98226 -0.91504 1.14651 -0.95239 1.11484 -3.10680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000015 0.002682 0.000666 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.990462e-08 6-311+G(d,p) (5D, 7F) 21 21 21 1.00e+00 60 F 0.000000 1.472943 0.000000 1.476337 2.493234 0.000000 1.471985 2.494599 2.496374 0.000000 1.916955 2.661565 2.659136 2.640896 0.000000 2.960742 3.354440 3.168507 4.052485 1.554133 0.000000 4.371070 4.829967 3.681862 5.613796 3.662824 2.411182 0.000000 5.289211 6.004932 4.300889 6.362652 4.709404 3.702609 1.562515 0.000000 5.038995 5.969276 3.791402 5.924067 4.903251 4.341101 2.663747 1.561533 0.000000 3.361897 4.048928 2.927568 4.466184 2.400975 1.397611 1.355408 2.361921 2.969383 0.000000 2.696656 2.941485 3.822005 3.086550 1.360495 2.334848 4.718102 5.896335 6.228915 3.539012 0.000000 2.704127 3.824537 3.133820 2.906688 1.361029 2.338810 4.022400 4.686840 4.716033 2.669043 2.192852 0.000000 4.147879 4.501783 4.472252 5.028074 2.388079 1.363648 3.039323 4.203494 5.100943 2.235136 2.633146 2.767346 0.000000 5.354683 5.622251 4.897890 6.603374 4.323325 2.822803 1.363084 2.356942 3.794755 2.262491 5.105304 4.726141 2.895441 0.000000 4.300178 4.462811 3.509636 5.688613 4.103162 2.989165 1.347561 2.372163 3.089383 2.259014 5.124376 4.757185 3.899541 2.172993 0.000000 6.355956 6.895254 5.298436 7.526072 5.890933 4.746425 2.356683 1.356580 2.357445 3.516266 7.030002 5.998230 5.200589 2.716750 2.671609 0.000000 5.935387 6.774627 5.119476 6.846230 4.995843 4.016542 2.372387 1.353105 2.356901 2.791209 6.083283 4.683630 4.120818 2.682017 3.523370 2.193508 0.000000 4.446503 5.616181 3.331315 5.072208 4.260883 4.066100 3.129372 2.391678 1.325587 2.825651 5.590962 3.792570 4.807961 4.300631 3.760667 3.519450 2.719714 0.000000 6.329651 7.300107 5.044057 7.113732 6.183439 5.612942 3.790206 2.357362 1.353817 4.221316 7.502490 5.850505 6.238837 4.711160 4.223719 2.641851 2.747537 2.168468 0.000000 4.770521 5.530545 3.367373 5.749835 5.094851 4.623331 3.012075 2.388587 1.330922 3.399524 6.422502 5.176081 5.630330 4.254906 2.833122 2.809761 3.523563 2.178811 2.172459 0.000000 3.238439 3.034055 3.508632 4.537187 2.400170 1.340840 2.700640 4.226021 4.966811 2.267985 2.821724 3.528053 2.168764 2.905319 2.725279 4.989060 4.796752 4.958295 6.263038 4.965944 0.000000 0.4772609 0.2173752 0.1879353 1 -1988.42043413 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.14D-14 1.52D-09 XBig12= 6.40D+01 2.15D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.14D-14 1.52D-09 XBig12= 2.53D+01 6.34D-01. 63 vectors produced by pass 2 Test12= 5.14D-14 1.52D-09 XBig12= 2.55D-01 5.02D-02. 63 vectors produced by pass 3 Test12= 5.14D-14 1.52D-09 XBig12= 4.97D-03 1.30D-02. 63 vectors produced by pass 4 Test12= 5.14D-14 1.52D-09 XBig12= 2.65D-05 6.67D-04. 63 vectors produced by pass 5 Test12= 5.14D-14 1.52D-09 XBig12= 6.82D-08 2.50D-05. 37 vectors produced by pass 6 Test12= 5.14D-14 1.52D-09 XBig12= 1.73D-10 1.52D-06. 6 vectors produced by pass 7 Test12= 5.14D-14 1.52D-09 XBig12= 3.07D-13 5.82D-08. 3 vectors produced by pass 8 Test12= 5.14D-14 1.52D-09 XBig12= 4.84D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 424 with 66 vectors. Isotropic polarizability for W= 0.000000 104.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9148.700S 2025-09-25T11:57:06.000 -24.65166 -24.64316 -24.63886 -24.62806 -24.62100 -24.59657 -24.59657 -19.12244 -18.96299 -18.96265 -18.96187 -10.37842 -10.35812 -10.33466 -10.32330 -10.25233 -7.97753 -5.94049 -5.93966 -5.93961 -1.26889 -1.24062 -1.22312 -1.20958 -1.18106 -1.17334 -1.17007 -1.16782 -1.15785 -1.14086 -1.11002 -1.04118 -0.98421 -0.84893 -0.84798 -0.75791 -0.70522 -0.65539 -0.61152 -0.58808 -0.56237 -0.55634 -0.55226 -0.54182 -0.53002 -0.52390 -0.51190 -0.50886 -0.49593 -0.47511 -0.45666 -0.43344 -0.42876 -0.41687 -0.41463 -0.40565 -0.40259 -0.39639 -0.39052 -0.38397 -0.38253 -0.37658 -0.37400 -0.36537 -0.36174 -0.35364 -0.35250 -0.34842 -0.34390 -0.33633 -0.33205 -0.32855 -0.31534 -0.31472 -0.30838 -0.30139 -0.29630 -0.27771 -0.20218 -0.20150 -0.17151 -0.16958 -0.16107 -0.12274 0.08796 0.10303 0.11504 0.11889 0.13315 0.13836 0.14845 0.15517 0.15657 0.16028 0.16317 0.16754 0.17453 0.18384 0.18903 0.19260 0.19824 0.20248 0.20399 0.21307 0.21750 0.21944 0.22439 0.23286 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1.43624 1.44110 1.45376 1.46575 1.47537 1.47855 1.49698 1.49991 1.50479 1.51314 1.51397 1.52117 1.52478 1.52994 1.54463 1.54786 1.55246 1.56137 1.56986 1.57353 1.58634 1.58948 1.59285 1.60823 1.61294 1.62224 1.62410 1.63054 1.63596 1.64657 1.65247 1.66119 1.67004 1.67992 1.69516 1.70281 1.71241 1.72581 1.74393 1.75229 1.76191 1.78217 1.80921 1.82739 1.84322 1.86937 1.88163 1.90687 1.91206 1.93945 1.95075 1.97165 2.00138 2.00624 2.02392 2.03992 2.05994 2.06842 2.08039 2.10438 2.13408 2.14974 2.15755 2.17138 2.19489 2.20592 2.22003 2.26402 2.30412 2.33023 2.38417 2.42646 2.87536 2.88261 2.91201 2.91523 2.92052 2.93194 2.94641 2.96922 2.98096 2.98994 2.99215 2.99937 3.00927 3.01074 3.02387 3.03478 3.05327 3.07348 3.09446 3.12266 3.13857 3.15895 3.19031 3.21366 3.29238 3.31432 3.31796 3.35515 3.48359 3.53450 3.57175 3.74010 3.74925 3.77661 3.80803 3.81163 3.81482 3.82236 3.82515 3.83040 3.83312 3.84189 3.84464 3.84726 3.85660 3.85936 3.86285 3.87043 3.87526 3.88230 3.88924 3.89100 3.90405 3.90895 3.91633 3.91987 3.92877 3.93374 3.93589 3.94219 3.97784 3.97971 3.99933 4.02961 4.07556 4.09706 4.09891 4.11040 4.16324 4.17183 4.18049 4.21970 4.23897 4.24362 4.26279 4.27863 4.29392 4.31383 4.32307 4.60604 4.70866 4.80791 4.86643 4.90172 4.98925 5.01169 5.02024 5.02162 5.04258 5.05812 5.17686 5.18866 5.20241 5.21852 5.22996 5.23064 5.26303 5.29041 5.45709 5.47361 5.47805 5.78510 6.37673 6.38210 6.39839 6.41257 6.43229 6.44095 6.44852 6.45291 6.46034 6.46674 6.47269 6.48004 6.48337 6.49237 6.49419 6.50690 6.51267 6.52073 6.53377 6.55434 6.55839 6.58144 6.61528 6.63428 6.64738 6.66484 6.70815 6.78114 6.80842 6.82939 6.86384 6.91108 6.92511 8.34457 17.51397 17.59570 17.61396 23.54981 23.60522 23.63368 23.65790 23.69337 50.00036 50.02214 50.05620 50.08445 66.81946 66.83023 66.83997 66.85321 66.85483 66.88054 66.88970 66.89729 66.90599 66.91832 66.94093 189.43828 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O C C C C C O F F F F F F F F F F F 0.294860 -0.252648 -0.291283 -0.275614 -0.317518 0.182188 -0.019502 -0.044274 0.478440 0.133793 -0.075445 -0.057122 -0.117854 -0.116391 -0.050023 -0.092748 -0.069325 -0.042285 -0.138907 -0.060138 -0.068204 -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 S O O O C C C C C O F F F F F F F F F F F 0.294860 -0.252648 -0.291283 -0.275614 -0.317518 0.182188 -0.019502 -0.044274 0.478440 0.133793 -0.075445 -0.057122 -0.117854 -0.116391 -0.050023 -0.092748 -0.069325 -0.042285 -0.138907 -0.060138 -0.068204 -1.00000 102.438 1.839 97.504 0.856 -1.742 114.959 142.238 -3.715 147.013 3.031 -0.087 145.484 -3.1701 -2.4603 -0.0010 0.0012 0.0014 3.7906 22.4388 24.0102 29.2838 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 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 22.4386 24.0072 29.2794 42.3686 60.6484 80.3137 89.9364 128.9738 145.7038 190.9038 195.7200 206.8956 226.2355 239.7358 248.2854 264.9586 292.9477 297.2643 308.3942 318.1676 324.9469 347.4983 368.8838 411.2762 446.6759 469.8726 501.0123 521.1320 526.7996 556.8910 566.5181 583.1856 602.7560 621.9351 630.5809 650.4839 730.8263 769.8754 808.5696 926.6464 969.9989 993.0693 1069.9052 1103.9027 1108.0691 1120.6299 1123.9649 1155.4103 1157.1552 1168.4149 1206.6055 1222.9182 1226.3513 1246.9595 1288.3776 1312.5827 1333.3198 17.0405 18.3957 17.6339 18.3014 18.0485 18.4432 18.1069 17.8259 17.5306 17.5763 17.0617 17.9929 18.5720 17.7986 18.2804 18.2351 18.4674 18.3591 18.2133 18.4500 18.2862 18.2751 18.3013 17.6361 17.4479 17.7587 17.6071 17.8398 17.9790 17.5301 17.1752 17.5482 20.9676 17.5279 17.5027 17.7883 16.2327 16.4508 17.0930 13.6116 13.8619 15.9649 13.0396 13.2591 13.0831 13.4792 13.1754 13.2912 13.1483 13.4618 13.8898 17.5360 19.5387 13.1095 12.7380 12.4722 12.5881 0.0051 0.0062 0.0089 0.0194 0.0391 0.0701 0.0863 0.1747 0.2193 0.3774 0.3851 0.4538 0.5601 0.6027 0.6640 0.7542 0.9338 0.9558 1.0206 1.1004 1.1376 1.3002 1.4673 1.7576 2.0511 2.3101 2.6040 2.8545 2.9397 3.2031 3.2477 3.5164 4.4883 3.9946 4.1005 4.4346 5.1082 5.7448 6.5842 6.8863 7.6845 9.2763 8.7944 9.5197 9.4645 9.9733 9.8066 10.4541 10.3730 10.8280 11.9145 15.4517 17.3131 12.0099 12.4577 12.6604 13.1850 1.0351 0.9373 2.0768 1.7565 0.2458 0.4793 0.3002 2.3421 1.0532 0.0446 0.7886 1.1854 0.7672 1.4161 0.2140 1.5031 1.0341 0.9534 0.8257 0.1733 0.4291 0.5508 0.9115 5.0844 3.6458 2.2131 30.6522 8.4822 10.5868 7.9677 9.5396 4.2691 150.1182 28.1692 8.8430 1.2377 57.6585 37.9314 20.1197 104.7760 174.6973 36.1615 329.7150 117.2933 58.6512 94.6900 36.5838 202.0360 343.3833 538.4412 148.5462 277.8909 232.0289 525.3812 203.7879 257.4272 29.4981 0.06 0.06 0.13 0.31 -0.11 0.49 -0.04 0.52 0.15 -0.07 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