Gaussian 16 GINC-EXP-2-17 CLIN7 IRC1a' ES64L-G16RevC.01 21-Apr-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 38 38 235 (6D, 7F) 6-31G(d,p) 75 75 75 75 75 C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] RmPW1PW91 6-31G(d,p) FOpt # opt=(maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p) 120.107 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;10;11;12;19;7;8;9;13;14;15;16;17;18;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0H0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6583,1.959,-.4969;.6197,1.2178,-.87;.9401,.0436,.0779;-.2745,-.9115,.1107;-1.5866,-.2923,.2447;-1.8547,1.0079,-.3693;-.5395,2.4917,.4504;-2.1757,.6889,-1.3849;-2.7499,1.4684,.0594;2.1637,-.676,-.4333;2.2562,-1.93,-.8669;1.2187,.5341,1.5088;1.446,-.305,2.1703;2.0825,1.2027,1.5181;.373,1.0815,1.9366;.5478,.8357,-1.8948;1.4594,1.9179,-.8634;-.8944,2.7162,-1.2468;-2.6562,-.9957,.9493;-2.5365,-2.0805,.9472;-2.5335,-.6769,2.0017;-3.6576,-.6862,.6469;-.3565,-1.3852,-.8927;-.1518,-1.746,.808;3.2016,-2.324,-1.2201;3.0604,-.0591,-.4268;1.4235,-2.6271,-.8841; g16 Output=/home/clin7/P02/QM/mono/1a’-2a’/CL_P02_mono_IRC1a.log nprocshared=16 mem=32GB # opt=(maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p) 1/8=5,9=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 IRC 1a' 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 10 10 11 11 12 12 12 19 19 19 2 6 7 18 3 16 17 4 10 12 5 23 24 6 19 8 9 11 26 25 27 13 14 15 20 21 22 1.5237 1.5336 1.0933 1.0915 1.5427 1.0961 1.0933 1.5455 1.5088 1.5381 1.4572 1.1126 1.0943 1.4627 1.4612 1.1119 1.0941 1.33 1.0885 1.0834 1.0861 1.0924 1.0924 1.0944 1.0914 1.1064 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 7 1 1 1 3 3 16 2 2 2 4 4 10 3 3 3 5 5 23 4 4 6 1 1 1 5 5 8 3 3 11 10 10 25 3 3 3 13 13 14 5 5 5 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 6 7 18 7 18 18 3 16 17 16 17 17 4 10 12 10 12 12 5 23 24 23 24 24 6 19 19 5 8 9 8 9 9 11 26 26 25 27 27 13 14 15 14 15 15 20 21 22 21 22 22 111.9043 110.9737 110.5276 108.347 108.585 106.3039 113.2044 110.0878 109.3458 108.8295 108.918 106.2101 108.6771 108.862 111.5009 110.4707 108.6429 108.6899 116.5512 107.5715 113.3744 101.3902 111.4921 104.9655 120.279 119.9265 119.7491 116.3089 109.0915 114.2014 100.4432 111.073 104.0286 128.0682 113.3138 118.6177 120.6578 123.8445 115.4925 110.8599 110.2605 112.5293 107.4838 107.9565 107.5555 113.4128 103.8143 113.6826 106.0268 112.4632 106.4782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 6 6 6 7 7 7 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 16 16 16 17 17 17 2 2 2 10 10 10 12 12 12 2 2 4 4 12 12 2 2 2 4 4 4 10 10 10 3 3 23 23 24 24 4 4 4 19 19 19 4 4 4 6 6 6 3 3 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 19 19 19 19 19 19 11 11 11 11 3 16 17 3 16 17 3 16 17 5 8 9 5 8 9 5 8 9 4 10 12 4 10 12 4 10 12 5 23 24 5 23 24 5 23 24 11 26 11 26 11 26 13 14 15 13 14 15 13 14 15 6 19 6 19 6 19 1 8 9 1 8 9 20 21 22 20 21 22 25 27 25 27 -53.4268 68.6246 -175.0527 67.7359 -170.2127 -53.89 -174.5817 -52.5303 63.7924 38.745 -73.9051 170.1954 -83.9245 163.4253 47.5258 161.0167 48.3666 -67.5329 55.7604 176.1319 -63.9647 -66.9915 53.38 173.2833 177.6261 -62.0024 57.901 -45.1987 67.7445 -176.6634 -164.5691 -51.6259 63.9662 76.292 -170.7648 -55.1727 -116.4978 63.7374 2.7608 -177.0041 121.8712 -57.8936 -179.895 -60.9889 59.091 60.3596 179.2657 -60.6544 -59.8901 59.016 179.0958 34.1036 -148.3537 -82.3158 95.227 166.4345 -16.0228 -30.0484 87.4773 -162.9393 152.4044 -90.0698 19.5135 -25.2137 89.3869 -155.3478 152.3422 -93.0572 22.2081 179.3412 -1.5181 -0.9048 178.2359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 235 A 235 A 399 235 558.4346611378 27 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00275 0.00578 0.00655 0.01020 0.01231 0.01305 0.01659 0.02334 0.02740 0.03014 0.03473 0.03618 0.03954 0.04780 0.04938 0.05124 0.05287 0.05539 0.05555 0.05645 0.05772 0.06808 0.06890 0.07789 0.08228 0.08264 0.08433 0.09337 0.10095 0.10483 0.11215 0.12637 0.13911 0.15594 0.15943 0.16000 0.16000 0.16000 0.16000 0.16000 0.16033 0.16110 0.16135 0.18163 0.22030 0.22838 0.24889 0.27044 0.27858 0.28728 0.28906 0.29285 0.32325 0.32392 0.32691 0.33138 0.34119 0.34321 0.34335 0.34433 0.34439 0.34506 0.34534 0.34606 0.34647 0.34660 0.34696 0.35150 0.35440 0.35569 0.36203 0.36775 0.36991 0.60107 -1.10746190e-07 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.87942 2.89806 2.06587 2.06257 2.91552 2.07137 2.06605 2.92045 2.85094 2.90666 2.75312 2.10252 2.06773 2.76401 2.76164 2.10127 2.06791 2.51299 2.05757 2.04755 2.05213 2.06463 2.06432 2.06845 2.06242 2.09123 2.06175 1.95336 1.93664 1.92905 1.89110 1.89519 1.85520 1.97540 1.92144 1.90877 1.89926 1.90135 1.85355 1.89639 1.90032 1.94613 1.92823 1.89596 1.89706 2.03385 1.87858 1.97872 1.76881 1.94618 1.83178 2.09916 2.09348 2.08972 2.03074 1.90412 1.99281 1.75254 1.93855 1.81560 2.23534 1.97807 2.06978 2.10601 2.16134 2.01578 1.93469 1.92412 1.96409 1.87645 1.88403 1.87730 1.97901 1.81292 1.98356 1.85139 1.96238 1.85825 -0.93139 1.19834 -3.05461 1.18344 -2.97001 -0.93978 -3.04614 -0.91640 1.11383 0.67360 -1.29239 2.96817 -1.46735 2.84986 0.82723 2.80780 0.84182 -1.18081 0.97469 3.07572 -1.11443 -1.16740 0.93363 3.02667 3.10207 -1.08008 1.01295 -0.79125 1.17954 -3.08576 -2.87491 -0.90411 1.11377 1.32888 -2.98351 -0.96563 -2.01096 1.13361 0.07031 -3.06829 2.14904 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0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00006 -0.00004 -0.00006 0.00001 0.00002 0.00001 0.00000 0.00005 -0.00004 -0.00003 -0.00001 0.00002 0.00003 -0.00015 -0.00001 -0.00002 0.00003 0.00012 -0.00002 -0.00006 0.00002 0.00005 -0.00004 0.00006 -0.00002 0.00007 -0.00005 0.00004 0.00014 0.00002 -0.00001 -0.00010 -0.00010 -0.00007 0.00005 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00007 -0.00005 -0.00002 -0.00006 0.00006 -0.00004 -0.00001 0.00005 0.00003 -0.00011 0.00014 0.00014 0.00018 0.00017 0.00017 0.00021 0.00011 0.00012 0.00015 -0.00017 -0.00028 -0.00026 -0.00017 -0.00028 -0.00026 -0.00019 -0.00030 -0.00029 -0.00003 -0.00012 -0.00008 -0.00007 -0.00017 -0.00013 -0.00008 -0.00018 -0.00013 -0.00007 -0.00006 -0.00001 0.00011 0.00012 0.00017 -0.00004 -0.00003 0.00001 0.00016 -0.00019 0.00009 -0.00027 0.00019 -0.00016 -0.00035 -0.00038 -0.00038 -0.00039 -0.00042 -0.00043 -0.00046 -0.00049 -0.00049 0.00000 0.00011 0.00005 0.00016 -0.00003 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0.00021 0.00015 0.00015 0.00020 -0.00036 -0.00049 -0.00044 -0.00035 -0.00048 -0.00043 -0.00043 -0.00056 -0.00050 0.00042 -0.00001 0.00039 -0.00004 0.00042 -0.00001 -0.00051 -0.00050 -0.00050 -0.00046 -0.00044 -0.00045 -0.00049 -0.00048 -0.00048 0.00007 0.00019 0.00017 0.00029 0.00011 0.00022 0.00029 0.00048 0.00026 0.00017 0.00036 0.00014 0.00033 0.00044 0.00022 0.00044 0.00056 0.00034 -0.00040 -0.00092 0.00005 -0.00047 2.87944 2.89803 2.06591 2.06258 2.91544 2.07135 2.06604 2.92046 2.85096 2.90666 2.75314 2.10256 2.06776 2.76403 2.76162 2.10128 2.06788 2.51305 2.05746 2.04751 2.05221 2.06458 2.06434 2.06842 2.06239 2.09112 2.06176 1.95341 1.93660 1.92901 1.89109 1.89522 1.85521 1.97535 1.92156 1.90872 1.89921 1.90135 1.85358 1.89637 1.90032 1.94609 1.92824 1.89594 1.89712 2.03374 1.87856 1.97874 1.76876 1.94629 1.83182 2.09916 2.09355 2.08966 2.03083 1.90426 1.99284 1.75251 1.93845 1.81546 2.23529 1.97807 2.06982 2.10603 2.16138 2.01572 1.93474 1.92418 1.96413 1.87640 1.88397 1.87724 1.97912 1.81290 1.98351 1.85146 1.96242 1.85809 -0.93124 1.19849 -3.05439 1.18359 -2.96987 -0.93956 -3.04603 -0.91630 1.11401 0.67320 -1.29289 2.96774 -1.46773 2.84937 0.82682 2.80740 0.84132 -1.18124 0.97494 3.07596 -1.11413 -1.16724 0.93379 3.02688 3.10222 -1.07994 1.01315 -0.79162 1.17905 -3.08620 -2.87526 -0.90460 1.11334 1.32845 -2.98407 -0.96613 -2.01055 1.13360 0.07071 -3.06833 2.14946 -0.98957 -3.13635 -1.06072 1.03505 1.05751 3.13315 -1.05428 -1.04137 1.03426 3.13002 0.59579 -2.58941 -1.43666 1.66132 2.90532 -0.27989 -0.52212 1.52943 -2.84168 2.66299 -1.56864 0.34343 -0.43671 1.56501 -2.70648 2.66150 -1.61996 0.39174 3.12858 -0.02548 -0.01569 3.11344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.001712 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.408110e-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 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 10 10 11 11 12 12 12 19 19 19 2 6 7 18 3 16 17 4 10 12 5 23 24 6 19 8 9 11 26 25 27 13 14 15 20 21 22 1.5237 1.5336 1.0932 1.0915 1.5428 1.0961 1.0933 1.5454 1.5087 1.5381 1.4569 1.1126 1.0942 1.4627 1.4614 1.1119 1.0943 1.3298 1.0888 1.0835 1.0859 1.0926 1.0924 1.0946 1.0914 1.1066 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 1 1 3 3 16 2 2 2 4 4 10 3 3 3 5 5 23 4 4 6 1 1 1 5 5 8 3 3 11 10 10 25 3 3 3 13 13 14 5 5 5 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 6 7 18 7 18 18 3 16 17 16 17 17 4 10 12 10 12 12 5 23 24 23 24 24 6 19 19 5 8 9 8 9 9 11 26 26 25 27 27 13 14 15 14 15 15 20 21 22 21 22 22 111.9191 110.961 110.5265 108.3522 108.5864 106.2952 113.1823 110.0902 109.3644 108.8193 108.9392 106.2008 108.6553 108.8803 111.5048 110.4796 108.6303 108.6935 116.5308 107.6345 113.3723 101.3451 111.5081 104.9534 120.2732 119.9474 119.7321 116.3527 109.0981 114.1794 100.4134 111.071 104.0265 128.0754 113.3348 118.5896 120.6655 123.8355 115.4957 110.8494 110.2438 112.5339 107.5125 107.9468 107.5611 113.3889 103.8729 113.6494 106.077 112.4362 106.4698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 6 7 7 7 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 16 16 16 17 17 17 2 2 2 10 10 10 12 12 12 2 2 4 4 12 12 2 2 2 4 4 4 10 10 10 3 3 23 23 24 24 4 4 4 19 19 19 4 4 4 6 6 6 3 3 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 19 19 19 19 19 19 11 11 11 3 16 17 3 16 17 3 16 17 5 8 9 5 8 9 5 8 9 4 10 12 4 10 12 4 10 12 5 23 24 5 23 24 5 23 24 11 26 11 26 11 26 13 14 15 13 14 15 13 14 15 6 19 6 19 6 19 1 8 9 1 8 9 20 21 22 20 21 22 25 27 25 -53.3646 68.6601 -175.0162 67.8061 -170.1692 -53.8454 -174.5307 -52.506 63.8177 38.5942 -74.0484 170.0637 -84.0727 163.2847 47.3968 160.8753 48.2327 -67.6553 55.8457 176.2257 -63.8521 -66.887 53.4931 173.4153 177.7357 -61.8843 58.0379 -45.3354 67.5828 -176.8013 -164.72 -51.8018 63.8142 76.1392 -170.9426 -55.3267 -115.2198 64.9513 4.0286 -175.8002 123.1311 -56.6978 -179.6703 -60.7459 59.3326 60.6172 179.5415 -60.38 -59.6379 59.2864 179.3649 34.1324 -148.3733 -82.3242 95.1702 166.4565 -16.0491 -29.9322 87.6024 -162.8315 152.568 -89.8973 19.6687 -25.0406 89.6429 -155.0825 152.4675 -92.849 22.4255 179.2774 -1.4075 -0.9016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C H H H C C C H H H H H H C H H H H H H H H -0.276217 -0.250782 -0.084950 -0.327254 0.241183 -0.338060 0.181152 0.245351 0.214395 -0.041357 -0.304912 -0.386523 0.169698 0.176801 0.127465 0.160199 0.180347 0.191740 -0.476076 0.222330 0.249095 0.220112 0.237070 0.209367 0.175098 0.160080 0.124650 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8398 -1.6980 -0.4856 5.1520 -38.7294 -48.4658 -56.1090 4.1336 0.4299 0.0103 9.0387 -0.6978 -8.3409 4.1336 0.4299 0.0103 -25.0719 -6.2716 0.9829 -11.5227 -12.4887 -3.6449 -7.4651 -0.7761 -1.5645 8.6409 -951.9841 -536.0646 -295.6544 23.8489 -17.3268 20.5319 -4.2109 8.7089 -4.4867 -248.9843 -232.9771 -140.7811 6.2603 -4.9224 0.8641 (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)|(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)|(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)|(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)|(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)|(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)|(A)|(A) 0 1-A -390.9406406 7.173E-9 1.689E-5 7.2803669,-1.6912134,-5.5891535,0.8899811,-2.4644751,-1.0352761 C01 [X(C10H17)] -2.001484 -0.2213652 0.2313902 -0.000014701 -0.000010559 0.000003220 0.000003446 -0.000011040 -0.000009183 -0.000014498 0.000024008 -0.000021516 0.000002080 -0.000008298 0.000014020 -0.000018204 -0.000006595 -0.000002573 0.000026862 0.000029066 0.000004867 0.000000485 0.000006648 0.000015821 -0.000020164 -0.000003195 0.000005618 0.000002327 -0.000015072 -0.000006130 0.000058552 0.000053002 0.000032121 0.000022197 -0.000005160 -0.000048005 -0.000020558 -0.000016157 -0.000006564 -0.000005709 0.000020311 -0.000006442 0.000003081 0.000002711 0.000008554 0.000012305 -0.000002589 -0.000000949 0.000006217 -0.000003286 0.000009548 -0.000004767 0.000002450 0.000005755 0.000002607 -0.000001155 -0.000003490 0.000024141 -0.000018387 0.000016405 -0.000002107 0.000008807 0.000004648 -0.000012820 -0.000000156 -0.000033767 -0.000001730 0.000005710 0.000005270 -0.000001257 0.000005861 -0.000012553 0.000008331 -0.000010047 0.000002544 -0.000014079 0.000004234 -0.000002163 -0.000033844 -0.000019961 0.000004906 -0.000008192 -0.000031151 0.000020035 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;10;11;12;19;7;8;9;13;14;15;16;17;18;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0H0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6568,1.9569,-.5001;.621,1.2144,-.871;.9406,.0428,.0806;-.2738,-.9124,.1139;-1.5856,-.2928,.2473;-1.8533,1.0068,-.3682;-.5372,2.4931,.445;-2.1767,.6859,-1.3825;-2.7474,1.4689,.0614;2.1652,-.6779,-.4265;2.2543,-1.9255,-.878;1.2164,.5371,1.5107;1.447,-.3,2.1738;2.0772,1.2097,1.5188;.368,1.0814,1.9373;.5489,.829,-1.8946;1.4611,1.9141,-.867;-.893,2.7115,-1.2525;-2.656,-.9953,.9519;-2.5351,-2.0799,.9528;-2.5374,-.6729,2.0039;-3.657,-.6881,.6453;-.357,-1.3871,-.8889;-.1512,-1.7463,.8117;3.2011,-2.3208,-1.2266;3.0665,-.0675,-.4007;1.4167,-2.6155,-.9176; Gaussian 16 GINC-EXP-2-17 CLIN7 IRC 1a' ES64L-G16RevC.01 75 C1[X(C10H17)] RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(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 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;10;11;12;19;7;8;9;13;14;15;16;17;18;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0H0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6568,1.9569,-.5001;.621,1.2144,-.871;.9406,.0428,.0806;-.2738,-.9124,.1139;-1.5856,-.2928,.2473;-1.8533,1.0068,-.3682;-.5372,2.4931,.445;-2.1767,.6859,-1.3825;-2.7474,1.4689,.0614;2.1652,-.6779,-.4265;2.2543,-1.9255,-.878;1.2164,.5371,1.5107;1.447,-.3,2.1738;2.0772,1.2097,1.5188;.368,1.0814,1.9373;.5489,.829,-1.8946;1.4611,1.9141,-.867;-.893,2.7115,-1.2525;-2.656,-.9953,.9519;-2.5351,-2.0799,.9528;-2.5374,-.6729,2.0039;-3.657,-.6881,.6453;-.357,-1.3871,-.8889;-.1512,-1.7463,.8117;3.2011,-2.3208,-1.2266;3.0665,-.0675,-.4007;1.4167,-2.6155,-.9176; IRC 1a' 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 10 10 11 11 12 12 12 19 19 19 2 6 7 18 3 16 17 4 10 12 5 23 24 6 19 8 9 11 26 25 27 13 14 15 20 21 22 1.5237 1.5336 1.0932 1.0915 1.5428 1.0961 1.0933 1.5454 1.5087 1.5381 1.4569 1.1126 1.0942 1.4627 1.4614 1.1119 1.0943 1.3298 1.0888 1.0835 1.0859 1.0926 1.0924 1.0946 1.0914 1.1066 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 1 3 3 16 2 2 2 4 4 10 3 3 3 5 5 23 4 4 6 1 1 1 5 5 8 3 3 11 10 10 25 3 3 3 13 13 14 5 5 5 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 6 7 18 7 18 18 3 16 17 16 17 17 4 10 12 10 12 12 5 23 24 23 24 24 6 19 19 5 8 9 8 9 9 11 26 26 25 27 27 13 14 15 14 15 15 20 21 22 21 22 22 111.9191 110.961 110.5265 108.3522 108.5864 106.2952 113.1823 110.0902 109.3644 108.8193 108.9392 106.2008 108.6553 108.8803 111.5048 110.4796 108.6303 108.6935 116.5308 107.6345 113.3723 101.3451 111.5081 104.9534 120.2732 119.9474 119.7321 116.3527 109.0981 114.1794 100.4134 111.071 104.0265 128.0754 113.3348 118.5896 120.6655 123.8355 115.4957 110.8494 110.2438 112.5339 107.5125 107.9468 107.5611 113.3889 103.8729 113.6494 106.077 112.4362 106.4698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 6 7 7 7 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 16 16 16 17 17 17 2 2 2 10 10 10 12 12 12 2 2 4 4 12 12 2 2 2 4 4 4 10 10 10 3 3 23 23 24 24 4 4 4 19 19 19 4 4 4 6 6 6 3 3 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 19 19 19 19 19 19 11 11 11 11 3 16 17 3 16 17 3 16 17 5 8 9 5 8 9 5 8 9 4 10 12 4 10 12 4 10 12 5 23 24 5 23 24 5 23 24 11 26 11 26 11 26 13 14 15 13 14 15 13 14 15 6 19 6 19 6 19 1 8 9 1 8 9 20 21 22 20 21 22 25 27 25 27 -53.3646 68.6601 -175.0162 67.8061 -170.1692 -53.8454 -174.5307 -52.506 63.8177 38.5942 -74.0484 170.0637 -84.0727 163.2847 47.3968 160.8753 48.2327 -67.6553 55.8457 176.2257 -63.8521 -66.887 53.4931 173.4153 177.7357 -61.8843 58.0379 -45.3354 67.5828 -176.8013 -164.72 -51.8018 63.8142 76.1392 -170.9426 -55.3267 -115.2198 64.9513 4.0286 -175.8002 123.1311 -56.6978 -179.6703 -60.7459 59.3326 60.6172 179.5415 -60.38 -59.6379 59.2864 179.3649 34.1324 -148.3733 -82.3242 95.1702 166.4565 -16.0491 -29.9322 87.6024 -162.8315 152.568 -89.8973 19.6687 -25.0406 89.6429 -155.0825 152.4675 -92.849 22.4255 179.2774 -1.4075 -0.9016 178.4135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00175 0.00257 0.00294 0.00383 0.00633 0.01216 0.01307 0.01845 0.02534 0.02805 0.02973 0.03638 0.03784 0.03914 0.04078 0.04179 0.04206 0.04255 0.04496 0.04650 0.04759 0.05083 0.05335 0.05661 0.06288 0.06683 0.06938 0.07156 0.08113 0.08353 0.09259 0.10440 0.10782 0.10970 0.11350 0.12280 0.12527 0.12568 0.13305 0.14491 0.14750 0.15049 0.16571 0.18607 0.19882 0.20619 0.20790 0.23685 0.25160 0.27275 0.27799 0.28906 0.30423 0.30951 0.31976 0.32656 0.33261 0.33662 0.33970 0.34264 0.34566 0.34641 0.34655 0.34777 0.34903 0.35194 0.35257 0.35446 0.35541 0.35926 0.36884 0.37322 0.38055 0.65560 Angle between quadratic step and forces= 71.81 degrees. 1 2 0.00051401 0.00000022 0.00000021 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.87942 2.89806 2.06587 2.06257 2.91552 2.07137 2.06605 2.92045 2.85094 2.90666 2.75312 2.10252 2.06773 2.76401 2.76164 2.10127 2.06791 2.51299 2.05757 2.04755 2.05213 2.06463 2.06432 2.06845 2.06242 2.09123 2.06175 1.95336 1.93664 1.92905 1.89110 1.89519 1.85520 1.97540 1.92144 1.90877 1.89926 1.90135 1.85355 1.89639 1.90032 1.94613 1.92823 1.89596 1.89706 2.03385 1.87858 1.97872 1.76881 1.94618 1.83178 2.09916 2.09348 2.08972 2.03074 1.90412 1.99281 1.75254 1.93855 1.81560 2.23534 1.97807 2.06978 2.10601 2.16134 2.01578 1.93469 1.92412 1.96409 1.87645 1.88403 1.87730 1.97901 1.81292 1.98356 1.85139 1.96238 1.85825 -0.93139 1.19834 -3.05461 1.18344 -2.97001 -0.93978 -3.04614 -0.91640 1.11383 0.67360 -1.29239 2.96817 -1.46735 2.84986 0.82723 2.80780 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0.00021 0.00023 0.00029 -0.00064 -0.00089 -0.00073 -0.00061 -0.00086 -0.00071 -0.00063 -0.00088 -0.00073 0.00022 0.00018 0.00026 0.00011 0.00007 0.00015 0.00009 0.00005 0.00013 -0.00038 -0.00055 -0.00049 -0.00030 -0.00048 -0.00041 -0.00041 -0.00059 -0.00053 -0.00007 -0.00045 -0.00013 -0.00051 -0.00008 -0.00046 -0.00056 -0.00056 -0.00059 -0.00052 -0.00052 -0.00054 -0.00058 -0.00058 -0.00060 -0.00002 0.00009 0.00019 0.00030 0.00007 0.00018 0.00050 0.00091 0.00051 0.00039 0.00079 0.00040 0.00122 0.00158 0.00103 0.00133 0.00169 0.00114 -0.00037 -0.00093 0.00002 -0.00053 2.87946 2.89796 2.06591 2.06258 2.91544 2.07135 2.06604 2.92047 2.85099 2.90662 2.75311 2.10257 2.06775 2.76406 2.76161 2.10128 2.06791 2.51305 2.05746 2.04752 2.05220 2.06458 2.06434 2.06842 2.06235 2.09114 2.06179 1.95345 1.93658 1.92897 1.89109 1.89525 1.85520 1.97539 1.92155 1.90868 1.89922 1.90134 1.85359 1.89637 1.90027 1.94611 1.92824 1.89595 1.89715 2.03374 1.87847 1.97877 1.76877 1.94630 1.83186 2.09918 2.09361 2.08957 2.03088 1.90441 1.99283 1.75252 1.93837 1.81531 2.23528 1.97807 2.06983 2.10603 2.16138 2.01571 1.93476 1.92418 1.96412 1.87638 1.88398 1.87723 1.97925 1.81284 1.98343 1.85164 1.96244 1.85789 -0.93109 1.19866 -3.05423 1.18374 -2.96969 -0.93940 -3.04593 -0.91617 1.11412 0.67296 -1.29328 2.96744 -1.46796 2.84899 0.82652 2.80717 0.84093 -1.18154 0.97491 3.07590 -1.11417 -1.16729 0.93370 3.02681 3.10217 -1.08003 1.01308 -0.79163 1.17899 -3.08626 -2.87520 -0.90459 1.11335 1.32847 -2.98410 -0.96616 -2.01104 1.13316 0.07018 -3.06880 2.14896 -0.99002 -3.13640 -1.06078 1.03496 1.05745 3.13307 -1.05437 -1.04146 1.03417 3.12991 0.59571 -2.58951 -1.43664 1.66133 2.90529 -0.27993 -0.52191 1.52986 -2.84144 2.66321 -1.56821 0.34368 -0.43582 1.56614 -2.70567 2.66239 -1.61884 0.39254 3.12861 -0.02550 -0.01571 3.11337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.002197 0.000514 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.943280e-08 6-31G(d,p) (6D, 7F) 235 A 235 A 235 399 235 38 38 558.4625551581 27 27 27 1.00e+00 60 F 0.000000 1.523726 0.000000 2.559864 1.542824 0.000000 2.959185 2.508793 1.545434 0.000000 2.546106 2.896813 2.553882 1.456889 0.000000 1.533589 2.533427 2.989431 2.531872 1.462653 0.000000 1.093211 2.169941 2.884618 3.431713 2.983219 2.145401 0.000000 2.168917 2.892755 3.503121 2.900834 1.990908 1.111946 3.048589 0.000000 2.219036 3.504332 3.954176 3.433906 2.118420 1.094289 2.466006 1.738885 0.000000 3.861506 2.482481 1.508652 2.509157 3.830268 4.357728 4.256498 4.650356 5.383310 0.000000 4.867330 3.539314 2.553216 2.898618 4.321756 5.072576 5.391436 5.167990 6.117329 1.329815 0.000000 3.093272 2.546767 1.538138 2.504597 3.183742 3.629609 2.834940 4.461639 4.322072 2.475758 3.584423 0.000000 4.082891 3.499557 2.180774 2.753112 3.592825 4.365984 3.837671 5.172152 5.018411 2.724021 3.550741 1.092557 0.000000 3.479815 2.798534 2.173012 3.464697 4.158130 4.364706 3.104074 5.175662 5.046540 2.711987 3.950391 1.092393 1.762182 0.000000 2.785291 2.822874 2.203269 2.777083 2.925932 3.202356 2.244820 4.201577 3.657131 3.451520 4.530612 1.094579 1.768833 1.764362 0.000000 2.161168 1.096124 2.161680 2.782712 3.225303 2.851723 3.069690 2.776975 3.886022 2.652979 3.395459 3.482421 4.316662 3.759269 3.844529 0.000000 2.149838 1.093306 2.161149 3.458491 3.923574 3.472355 2.459635 3.873950 4.332592 2.721787 3.920710 2.758561 3.761546 2.562807 3.122907 1.750863 0.000000 1.091466 2.163178 3.501652 3.922143 3.428542 2.147144 1.748143 2.401562 2.590182 4.639298 5.616784 4.100424 5.126918 4.331077 3.797703 2.456721 2.515250 0.000000 3.849795 4.352547 3.843513 2.526641 1.461397 2.528878 4.112828 2.916495 2.621726 5.024419 5.322180 4.201903 4.337201 5.252247 3.798448 4.658573 5.359420 4.659161 0.000000 4.683522 4.913236 4.165013 2.679586 2.143153 3.426013 5.016224 3.637605 3.665208 5.095184 5.129754 4.608040 4.529506 5.693414 4.403581 5.106917 5.935770 5.524267 1.091387 0.000000 4.089348 4.669315 4.038314 2.958567 2.033675 2.985962 4.056425 3.666661 2.899050 5.293501 5.730203 3.974696 4.005435 5.007342 3.394585 5.194162 5.560783 4.976159 1.106630 1.756327 0.000000 4.160464 4.921381 4.689468 3.431966 2.145973 2.674508 4.460224 2.862048 2.412659 5.920013 6.228593 5.099028 5.342104 6.102887 4.582688 5.142205 5.937433 4.774757 1.091029 1.813937 1.760561 0.000000 3.379852 2.779260 2.160569 1.112606 1.999539 2.870657 4.107047 2.802200 3.843655 2.660455 2.666262 3.454899 3.717053 4.297119 3.821883 2.596704 3.768739 4.149433 2.971170 2.935334 3.692250 3.705731 0.000000 3.961087 3.491886 2.219751 1.094198 2.118657 3.445072 4.272704 3.851336 4.200037 2.835524 2.945134 2.751875 2.549777 3.768710 3.087487 3.800804 4.337703 4.968200 2.618734 2.411277 2.875322 3.665785 1.750264 0.000000 5.805987 4.390934 3.522004 3.981876 5.403478 6.111963 6.320000 6.163180 7.169689 2.100520 1.083517 4.427101 4.326970 4.611304 5.441664 4.171457 4.592471 6.487389 6.388130 6.140946 6.788326 7.293994 3.693975 3.965122 0.000000 4.239155 2.800778 2.182402 3.483701 4.702383 5.035765 4.500896 5.387191 6.031120 1.088821 2.083195 2.727984 3.050399 2.508854 3.750767 3.061569 2.592509 4.911799 5.952892 6.104038 6.127941 6.832552 3.701266 3.826421 2.403639 0.000000 5.037973 3.911967 2.879172 2.612034 3.970697 4.910812 5.636758 4.901869 5.914453 2.134444 1.085940 3.984506 3.862589 4.583072 4.787309 3.684038 4.530114 5.815875 4.765259 4.404796 5.286235 5.648026 2.157759 2.490890 1.834727 3.079183 0.000000 C10H17(1+) C1 1 C1 1 C1 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;10;11;12;19;7;8;9;13;14;15;16;17;18;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0H0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0062,1.8441,-.2847;.451,1.4713,-.5286;.8963,.218,.2533;-.0494,-.9504,-.1055;-1.4755,-.6529,-.1186;-1.9502,.6636,-.5439;-1.1558,2.1852,.7431;-2.0372,.5013,-1.6405;-2.981,.8342,-.2184;2.317,-.1164,-.1287;2.7634,-1.1982,-.7604;.836,.4503,1.7726;1.1588,-.4413,2.3154;1.5027,1.2676,2.0568;-.17,.7095,2.1176;.622,1.3003,-1.5977;1.092,2.3112,-.2476;-1.3019,2.674,-.929;-2.4404,-1.6895,.242;-2.0679,-2.7028,.0815;-2.556,-1.5753,1.3366;-3.4299,-1.5362,-.1912;.1291,-1.2133,-1.1718;.1639,-1.8681,.451;3.8171,-1.3108,-.9861;3.0347,.646,.1697;2.1276,-2.0209,-1.0737; 1.8743235 1.0403541 0.8519013 1 -390.940640639 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. Keep R1 ints in memory in canonical form, NReq=401492862. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.91D-15 1.19D-09 XBig12= 9.20D+01 3.89D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.91D-15 1.19D-09 XBig12= 5.38D+00 6.48D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 3.06D-02 2.02D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 5.60D-05 6.95D-04. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 6.19D-08 2.20D-05. 48 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 5.90D-11 7.13D-07. 3 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 6.14D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 456 with 84 vectors. Isotropic polarizability for W= 0.000000 102.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1514.900S 2026-04-21T02:32:04.000 -10.54661 -10.44581 -10.44222 -10.44061 -10.42559 -10.40728 -10.39234 -10.38095 -10.37635 -10.36854 -1.08440 -1.00377 -0.97116 -0.91409 -0.89966 -0.87049 -0.81046 -0.77263 -0.72503 -0.70537 -0.67771 -0.65416 -0.63970 -0.63504 -0.61724 -0.59907 -0.59798 -0.58372 -0.57816 -0.56063 -0.54109 -0.53213 -0.51944 -0.51124 -0.49011 -0.48378 -0.47203 -0.39976 -0.28457 -0.10465 -0.07558 -0.04402 -0.02897 -0.02218 -0.01748 -0.01235 -0.00146 0.00551 0.01913 0.02179 0.02701 0.03066 0.04611 0.05977 0.06464 0.06858 0.07195 0.08751 0.10447 0.10863 0.11590 0.12041 0.13329 0.14542 0.18480 0.20009 0.26004 0.33787 0.34118 0.35947 0.36434 0.39125 0.39192 0.40072 0.41137 0.43974 0.46279 0.47936 0.48396 0.49315 0.51233 0.51595 0.54625 0.55478 0.58040 0.58514 0.59133 0.61499 0.63491 0.64183 0.65600 0.66820 0.67656 0.69128 0.70848 0.71893 0.72294 0.73376 0.73583 0.74442 0.74941 0.76543 0.77666 0.77957 0.79636 0.79940 0.81481 0.82976 0.84180 0.86614 0.88498 0.91043 0.94207 0.96400 0.98357 1.02197 1.08223 1.09882 1.12935 1.14907 1.16707 1.22046 1.27577 1.30463 1.33923 1.35250 1.39072 1.40049 1.42298 1.47030 1.50149 1.53189 1.56883 1.60268 1.62186 1.63299 1.66926 1.68595 1.69349 1.70900 1.72212 1.72638 1.74184 1.75861 1.78863 1.79783 1.80329 1.83628 1.84692 1.85809 1.87928 1.88166 1.90353 1.91001 1.94024 1.94728 1.96278 1.97667 1.98410 1.99552 2.01880 2.02319 2.02945 2.04144 2.06023 2.08207 2.12010 2.13414 2.15262 2.17187 2.18902 2.20062 2.23460 2.24844 2.28164 2.29920 2.30224 2.31008 2.33354 2.35822 2.38434 2.40368 2.44412 2.46405 2.47794 2.49067 2.52297 2.53203 2.54552 2.56181 2.58174 2.58602 2.61578 2.63483 2.64471 2.66412 2.69085 2.69611 2.72805 2.73931 2.74979 2.76026 2.77704 2.79623 2.81103 2.86000 2.87393 2.96270 3.02219 3.08690 3.09396 3.14783 3.18148 3.20116 3.21040 3.27178 3.28178 3.30630 3.31297 3.32716 3.33797 3.36623 3.38421 3.42125 3.58134 4.01508 4.13450 4.21204 4.29398 4.35714 4.45566 4.48437 4.54052 4.60764 4.66366 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C H H H C C C H H H H H H C H H H H H H H H -0.276217 -0.250782 -0.084950 -0.327254 0.241183 -0.338060 0.181151 0.245351 0.214395 -0.041359 -0.304911 -0.386522 0.169697 0.176801 0.127465 0.160200 0.180347 0.191740 -0.476077 0.222330 0.249095 0.220112 0.237070 0.209367 0.175098 0.160080 0.124650 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 19 C C C C C C C C C C 0.096674 0.089764 -0.084950 0.119183 0.241183 0.121686 0.118721 -0.005163 0.087440 0.215461 1.00000 121.224 -2.489 104.216 -4.104 3.430 81.956 154.637 -5.839 149.233 -7.183 8.439 122.821 -7.8260 -2.8574 -2.7596 -0.0008 -0.0007 -0.0005 63.9332 94.9801 105.5212 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 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