Gaussian 16 GINC-EXP-2-17 CLIN7 IRC2a' 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 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:-.5472,1.7402,-.5999;.8505,1.1248,-.8061;.9794,.0339,.5179;-.3097,-.6598,.8201;-1.5091,-.3889,.2935;-1.6807,.7365,-.6869;-.5709,2.2522,.3647;-1.7766,.3359,-1.7047;-2.6255,1.2511,-.4856;1.8267,-.5333,-.4552;1.5145,-1.6772,-1.3325;1.6052,.7838,1.6792;1.7314,.0869,2.5111;2.584,1.199,1.4302;.9488,1.5838,2.0229;.8802,.7234,-1.824;1.6419,1.8612,-.6859;-.6383,2.5038,-1.378;-2.7329,-1.1686,.6578;-2.509,-1.9993,1.3275;-3.4669,-.52,1.1462;-3.217,-1.5683,-.2389;2.0487,-2.5311,-.8901;-.2056,-1.4567,1.553;1.9171,-1.5534,-2.3393;2.8444,-.1447,-.505;.453,-1.9196,-1.3499; g16 Output=/home/clin7/P02/QM/mono/1a’-2a’/CL_P02_mono_IRC2a.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 2a' 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 5 5 6 6 10 10 11 11 11 12 12 12 19 19 19 2 6 7 18 3 16 17 4 10 12 5 24 6 19 8 9 11 26 23 25 27 13 14 15 20 21 22 1.541 1.5165 1.0923 1.094 1.7204 1.0946 1.0877 1.4947 1.4095 1.5174 1.3377 1.0876 1.5024 1.496 1.0979 1.0946 1.4749 1.0905 1.1002 1.0913 1.0889 1.0925 1.0921 1.0904 1.0904 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 1 1 1 5 5 8 3 3 11 10 10 10 23 23 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 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 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 24 24 6 19 19 5 8 9 8 9 9 11 26 26 23 25 27 25 27 27 13 14 15 14 15 15 20 21 22 21 22 22 113.9485 108.9688 105.019 110.1603 111.0343 107.4021 102.6058 107.188 112.0114 118.7589 106.841 109.345 112.6581 76.6372 107.851 118.1132 115.486 118.6445 126.8492 113.1887 119.9617 120.7286 122.1454 117.122 111.9001 111.1001 108.8733 109.9728 109.3111 105.4617 126.5455 116.6827 116.542 105.0671 112.4937 112.8639 106.2498 107.876 111.7281 108.3712 112.5226 110.8284 108.2133 107.3163 109.4132 112.2507 110.3909 110.648 108.3684 108.4026 106.5811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 10 10 12 12 2 2 4 4 12 12 2 2 2 4 4 4 10 10 10 3 3 24 24 4 4 4 19 19 19 4 4 4 6 6 6 3 3 3 26 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 6 6 19 19 19 19 19 19 11 11 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 24 5 24 5 24 11 26 11 26 11 26 13 14 15 13 14 15 13 14 15 6 19 6 19 1 8 9 1 8 9 20 21 22 20 21 22 23 25 27 23 25 27 -62.7712 63.0481 -177.0148 60.6941 -173.4866 -53.5495 175.5069 -58.6738 61.2633 56.6006 -66.747 177.5376 -66.2161 170.4363 54.7208 174.9334 51.5858 -64.1296 38.176 153.3691 -90.4548 -79.7381 35.4549 151.631 156.1422 -88.6648 27.5113 -8.8696 171.3676 -95.3767 84.8606 115.6701 -64.0926 -101.4939 84.234 7.2903 -166.9818 155.2527 -19.0194 -177.5512 -57.9312 64.939 55.4459 175.0659 -62.0639 -93.334 26.2861 149.1562 -1.7254 179.0225 178.0229 -1.2293 -20.0275 103.9542 -140.7103 159.261 -76.7573 38.5782 -4.0202 116.9986 -125.2637 176.7021 -62.2791 55.4586 -102.8002 142.0413 14.4908 71.479 -43.6795 -171.2301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 399 235 561.2663043187 27 1.00e+00 60 F Berny optimization. local minimum Step number 1 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00494 0.00536 0.00732 0.00818 0.01097 0.01227 0.01331 0.01542 0.01794 0.01963 0.03041 0.03335 0.03545 0.04724 0.04895 0.05394 0.05455 0.05657 0.05952 0.06026 0.06558 0.06858 0.06938 0.07089 0.07398 0.08113 0.08531 0.09325 0.09477 0.10953 0.12166 0.12852 0.15886 0.15946 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.17036 0.18951 0.22013 0.22652 0.24998 0.27456 0.29341 0.30619 0.31152 0.32373 0.32797 0.33660 0.33910 0.34282 0.34288 0.34289 0.34290 0.34358 0.34523 0.34543 0.34576 0.34661 0.34753 0.34768 0.34772 0.34939 0.35079 0.35087 0.35154 0.44075 0.55451 Linear search 1 2 0.00041891 0.00000012 0.00000009 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 2.91205 2.86576 2.06424 2.06729 3.25105 2.06845 2.05547 2.82467 2.66365 2.86746 2.52791 2.05533 2.83912 2.82709 2.07482 2.06848 2.78725 2.06078 2.07907 2.06229 2.05774 2.06457 2.06369 2.06054 2.06047 2.06843 2.06857 1.98878 1.90186 1.83293 1.92266 1.93791 1.87452 1.79081 1.87078 1.95497 2.07273 1.86473 1.90843 1.96625 1.33757 1.88236 2.06146 2.01561 2.07074 2.21394 1.97551 2.09373 2.10711 2.13184 2.04416 1.95302 1.93906 1.90020 1.91939 1.90784 1.84065 2.20864 2.03650 2.03404 1.83377 1.96339 1.96985 1.85441 1.88279 1.95002 1.89143 1.96389 1.93432 1.88868 1.87302 1.90962 1.95914 1.92669 1.93117 1.89139 1.89198 1.86019 -1.09556 1.10040 -3.08949 1.05931 -3.02791 -0.93462 3.06317 -1.02405 1.06925 0.98787 -1.16495 3.09862 -1.15569 2.97467 0.95506 3.05316 0.90034 -1.11927 0.66630 2.67680 -1.57873 -1.39169 0.61881 2.64646 2.72519 -1.54749 0.48016 -0.15480 2.99093 -1.66464 1.48110 2.01882 -1.11863 -1.77140 1.47016 0.12724 -2.91438 2.70967 -0.33195 -3.09885 -1.01109 1.13340 0.96771 3.05548 -1.08322 -1.62899 0.45878 2.60327 -0.03011 3.12453 3.10709 -0.02145 -0.34955 1.81434 -2.45586 2.77963 -1.33967 0.67332 -0.07017 2.04201 -2.18626 3.08403 -1.08698 0.96793 -1.79420 2.47909 0.25291 1.24754 -0.76235 -2.98853 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00003 0.00003 0.00006 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00009 0.00012 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -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 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 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-0.00007 0.00005 0.00003 -0.00002 -0.00013 0.00010 0.00003 0.00007 -0.00003 -0.00004 0.00008 -0.00003 -0.00008 0.00002 0.00005 -0.00005 -0.00013 0.00000 0.00012 -0.00001 -0.00002 0.00008 -0.00029 0.00015 0.00008 0.00012 -0.00007 0.00001 0.00004 -0.00004 -0.00006 -0.00002 0.00011 -0.00009 -0.00002 0.00002 0.00001 -0.00009 -0.00005 0.00005 -0.00012 -0.00009 0.00001 -0.00009 -0.00006 0.00004 -0.00041 -0.00048 -0.00035 -0.00029 -0.00036 -0.00023 -0.00039 -0.00045 -0.00033 0.00041 0.00043 0.00039 0.00030 0.00032 0.00028 0.00041 0.00044 0.00040 -0.00021 -0.00043 -0.00015 -0.00037 -0.00025 -0.00047 -0.00000 0.00008 -0.00000 0.00008 0.00012 0.00020 0.00003 0.00011 -0.00001 0.00001 0.00009 -0.00003 -0.00012 -0.00004 -0.00015 -0.00035 -0.00026 -0.00012 -0.00003 0.00066 0.00070 0.00067 0.00057 0.00061 0.00059 -0.00005 -0.00002 -0.00001 0.00003 0.00006 0.00008 0.00041 0.00078 0.00062 0.00032 0.00069 0.00053 -0.00004 -0.00003 -0.00008 0.00003 0.00009 0.00003 0.00002 -0.00005 -0.00010 0.00010 0.00006 0.00007 0.00021 0.00001 0.00002 0.00002 0.00006 0.00005 -0.00027 0.00036 -0.00009 0.00004 -0.00003 0.00008 0.00007 0.00005 0.00005 0.00004 -0.00013 0.00002 0.00003 -0.00003 0.00007 -0.00007 0.00012 0.00008 0.00001 -0.00011 -0.00002 0.00004 -0.00009 -0.00007 0.00005 0.00003 -0.00002 -0.00013 0.00010 0.00003 0.00007 -0.00003 -0.00004 0.00008 -0.00003 -0.00008 0.00002 0.00005 -0.00005 -0.00013 0.00000 0.00012 -0.00001 -0.00002 0.00008 -0.00029 0.00015 0.00008 0.00012 -0.00007 0.00001 0.00004 -0.00004 -0.00006 -0.00002 0.00011 -0.00009 -0.00002 0.00002 0.00001 -0.00009 -0.00005 0.00005 -0.00012 -0.00009 0.00001 -0.00009 -0.00006 0.00004 -0.00041 -0.00048 -0.00035 -0.00029 -0.00036 -0.00023 -0.00039 -0.00045 -0.00033 0.00041 0.00043 0.00039 0.00030 0.00032 0.00028 0.00041 0.00044 0.00040 -0.00021 -0.00043 -0.00015 -0.00037 -0.00025 -0.00047 -0.00000 0.00008 -0.00000 0.00008 0.00012 0.00020 0.00003 0.00011 -0.00001 0.00001 0.00009 -0.00003 -0.00012 -0.00004 -0.00015 -0.00035 -0.00026 -0.00012 -0.00003 0.00066 0.00070 0.00067 0.00057 0.00061 0.00059 -0.00005 -0.00002 -0.00001 0.00003 0.00006 0.00008 0.00041 0.00078 0.00062 0.00032 0.00069 0.00053 2.91201 2.86573 2.06417 2.06733 3.25114 2.06848 2.05550 2.82461 2.66355 2.86756 2.52797 2.05540 2.83933 2.82711 2.07484 2.06850 2.78731 2.06083 2.07880 2.06265 2.05766 2.06461 2.06366 2.06062 2.06054 2.06849 2.06862 1.98881 1.90174 1.83294 1.92269 1.93789 1.87459 1.79074 1.87091 1.95504 2.07274 1.86462 1.90841 1.96630 1.33748 1.88228 2.06152 2.01564 2.07071 2.21381 1.97562 2.09375 2.10718 2.13181 2.04412 1.95310 1.93904 1.90012 1.91941 1.90789 1.84060 2.20850 2.03650 2.03417 1.83376 1.96336 1.96993 1.85412 1.88294 1.95010 1.89155 1.96382 1.93433 1.88871 1.87299 1.90957 1.95912 1.92679 1.93108 1.89136 1.89200 1.86020 -1.09565 1.10034 -3.08945 1.05919 -3.02800 -0.93460 3.06308 -1.02411 1.06929 0.98745 -1.16543 3.09826 -1.15598 2.97432 0.95483 3.05278 0.89989 -1.11960 0.66670 2.67722 -1.57834 -1.39139 0.61913 2.64674 2.72561 -1.54706 0.48056 -0.15502 2.99050 -1.66479 1.48073 2.01857 -1.11910 -1.77141 1.47024 0.12724 -2.91430 2.70979 -0.33175 -3.09883 -1.01098 1.13339 0.96772 3.05557 -1.08325 -1.62910 0.45874 2.60312 -0.03047 3.12427 3.10696 -0.02148 -0.34888 1.81504 -2.45518 2.78020 -1.33906 0.67390 -0.07022 2.04199 -2.18627 3.08407 -1.08691 0.96802 -1.79379 2.47986 0.25353 1.24786 -0.76166 -2.98800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000018 0.001779 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.182394e-07 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 5 5 6 6 10 10 11 11 11 12 12 12 19 19 19 2 6 7 18 3 16 17 4 10 12 5 24 6 19 8 9 11 26 23 25 27 13 14 15 20 21 22 1.541 1.5165 1.0923 1.094 1.7204 1.0946 1.0877 1.4947 1.4095 1.5174 1.3377 1.0876 1.5024 1.496 1.0979 1.0946 1.4749 1.0905 1.1002 1.0913 1.0889 1.0925 1.0921 1.0904 1.0904 1.0946 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 5 4 4 6 1 1 1 5 5 8 3 3 11 10 10 10 23 23 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 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 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 24 24 6 19 19 5 8 9 8 9 9 11 26 26 23 25 27 25 27 27 13 14 15 14 15 15 20 21 22 21 22 22 113.9485 108.9688 105.019 110.1603 111.0343 107.4021 102.6058 107.188 112.0114 118.7589 106.841 109.345 112.6581 76.6372 107.851 118.1132 115.486 118.6445 126.8492 113.1887 119.9617 120.7286 122.1454 117.122 111.9001 111.1001 108.8733 109.9728 109.3111 105.4617 126.5455 116.6827 116.542 105.0671 112.4937 112.8639 106.2498 107.876 111.7281 108.3712 112.5226 110.8284 108.2133 107.3163 109.4132 112.2507 110.3909 110.648 108.3684 108.4026 106.5811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 12 12 2 2 4 4 12 12 2 2 2 4 4 4 10 10 10 3 3 24 24 4 4 4 19 19 19 4 4 4 6 6 6 3 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 6 6 19 19 19 19 19 19 11 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 24 5 24 5 24 11 26 11 26 11 26 13 14 15 13 14 15 13 14 15 6 19 6 19 1 8 9 1 8 9 20 21 22 20 21 22 23 25 27 23 25 -62.7712 63.0481 -177.0148 60.6941 -173.4866 -53.5495 175.5069 -58.6738 61.2633 56.6006 -66.747 177.5376 -66.2161 170.4363 54.7208 174.9334 51.5858 -64.1296 38.176 153.3691 -90.4548 -79.7381 35.4549 151.631 156.1422 -88.6648 27.5113 -8.8696 171.3676 -95.3767 84.8606 115.6701 -64.0926 -101.4939 84.234 7.2903 -166.9818 155.2527 -19.0194 -177.5512 -57.9312 64.939 55.4459 175.0659 -62.0639 -93.334 26.2861 149.1562 -1.7254 179.0225 178.0229 -1.2293 -20.0275 103.9542 -140.7103 159.261 -76.7573 38.5782 -4.0202 116.9986 -125.2637 176.7021 -62.2791 55.4586 -102.8002 142.0413 14.4908 71.479 -43.6795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 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4.857415 5.697807 5.898261 6.640497 5.692632 4.954959 5.964100 4.952733 1.094641 1.772200 1.755038 0.000000 5.006724 3.848213 3.115360 3.462461 4.318399 4.962570 5.596203 4.849385 6.026420 2.056591 1.100196 4.217459 4.303839 4.425457 5.160258 3.581845 4.415853 5.727899 5.207362 5.096417 6.214035 5.392498 0.000000 3.869328 3.653036 2.167378 1.087635 2.103731 3.464556 3.911663 4.036565 4.164625 3.002695 3.366543 2.883492 2.655707 3.853567 3.286075 4.163636 4.408440 4.946028 2.696582 2.377137 3.417473 3.505972 3.493640 0.000000 4.466049 3.265099 3.400322 3.967162 4.475096 4.573569 5.290000 4.197073 5.651242 2.144313 1.091315 4.659156 5.123557 4.714809 5.459637 2.554285 3.803752 4.890286 5.545521 5.764917 6.496492 5.547139 1.753098 4.434535 0.000000 3.881359 2.382903 2.134604 3.459693 4.432926 4.613695 4.262184 4.798363 5.645284 1.090518 2.191392 2.677417 3.223201 2.370312 3.601533 2.520245 2.345721 4.461630 5.788514 5.954555 6.534579 6.232062 2.544911 3.906336 2.491767 0.000000 3.867453 3.118045 2.753565 2.622517 2.982261 3.470892 4.625197 3.191308 4.503107 2.146921 1.088910 4.220355 4.535166 4.690014 4.888310 2.718988 4.018577 4.556163 3.839908 3.993524 4.853424 3.850550 1.769642 3.012471 1.804591 3.095669 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:.3685,-1.6996,-.8082;-.994,-.9799,-.8229;-.9303,-.0261,.6074;.4263,.5507,.855;1.5536,.2612,.1956;1.5593,-.7651,-.9016;.4384,-2.3092,.0956;1.5958,-.2681,-1.8799;2.4787,-1.3559,-.8399;-1.8153,.6908,-.223;-1.4985,1.8975,-1.0097;-1.506,-.8515,1.7431;-1.5101,-.238,2.647;-2.5298,-1.1768,1.5466;-.8815,-1.7224,1.9447;-1.0823,-.4742,-1.7896;-1.8229,-1.6739,-.7022;.3376,-2.3827,-1.662;2.8568,.9209,.5191;2.7513,1.6903,1.2845;3.5818,.1806,.8718;3.2894,1.3803,-.3753;-1.9303,2.7328,-.4385;.4429,1.2723,1.6686;-1.994,1.904,-1.982;-2.8587,.3738,-.2158;-.4279,2.0736,-1.1017; 1.7139571 1.0672591 0.9813072 13 -390.941295635 PT218.800S 2026-04-21T02:29:58.000 -10.50916 -10.47837 -10.46731 -10.41951 -10.41804 -10.41064 -10.40314 -10.39631 -10.39446 -10.36480 -1.08788 -0.99739 -0.95319 -0.94652 -0.87647 -0.85894 -0.83858 -0.77813 -0.75017 -0.69766 -0.67271 -0.65610 -0.63233 -0.62673 -0.60879 -0.59135 -0.57879 -0.57112 -0.56824 -0.56096 -0.55712 -0.54445 -0.52395 -0.51456 -0.50969 -0.49854 -0.47715 -0.40437 -0.22549 -0.12528 -0.08013 -0.06887 -0.03741 -0.02896 -0.01449 0.00377 0.01088 0.01132 0.01865 0.02449 0.03492 0.03915 0.04232 0.04598 0.05677 0.06027 0.07235 0.07965 0.08531 0.09339 0.11105 0.12987 0.14242 0.15538 0.19639 0.22213 0.29834 0.32729 0.33653 0.36264 0.36581 0.38181 0.39141 0.41190 0.43092 0.43428 0.45410 0.46131 0.47343 0.49734 0.50527 0.52810 0.53763 0.54922 0.57022 0.58307 0.60417 0.60684 0.62302 0.63945 0.65701 0.66625 0.68500 0.68666 0.71026 0.71919 0.72538 0.73571 0.74270 0.75714 0.76330 0.78157 0.78420 0.78898 0.79429 0.80213 0.80960 0.82076 0.83209 0.84658 0.85771 0.87470 0.90191 0.97882 1.01832 1.04267 1.04942 1.07315 1.13560 1.17086 1.19846 1.24289 1.24730 1.27103 1.28511 1.34191 1.39231 1.43059 1.45563 1.51708 1.52019 1.54024 1.56600 1.58489 1.60659 1.62676 1.63693 1.66079 1.67977 1.69956 1.70359 1.72168 1.73191 1.76200 1.77038 1.81036 1.81784 1.85178 1.87968 1.88230 1.89934 1.90884 1.92489 1.93112 1.93502 1.95020 1.95691 1.97302 1.97725 1.98678 2.01087 2.01915 2.04088 2.05770 2.07113 2.07796 2.10342 2.12690 2.16860 2.17629 2.18939 2.19597 2.20582 2.23603 2.27700 2.29654 2.31525 2.33892 2.34706 2.35146 2.38112 2.39594 2.41947 2.43836 2.46291 2.47122 2.50274 2.51144 2.52900 2.56148 2.58836 2.59528 2.61455 2.64433 2.65764 2.68267 2.69981 2.70283 2.71608 2.73240 2.73900 2.75354 2.76862 2.78420 2.79859 2.85503 2.93991 3.01173 3.06494 3.07926 3.10037 3.11582 3.18641 3.19804 3.23806 3.30146 3.30523 3.31237 3.31793 3.32999 3.35508 3.36153 3.36891 3.38381 3.41630 4.06594 4.13769 4.23995 4.32762 4.36839 4.45488 4.47520 4.49237 4.57156 4.62583 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 -0.278871 -0.326841 -0.070767 -0.152562 0.107405 -0.297194 0.185556 0.172690 0.188294 -0.000118 -0.436247 -0.388245 0.199552 0.163267 0.186533 0.224303 0.223452 0.199556 -0.447297 0.164601 0.179425 0.172249 0.225482 0.172155 0.205454 0.228992 0.199177 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3266 0.3163 -1.2117 3.5545 -40.9958 -49.6521 -52.2201 -2.2963 0.6664 0.2143 6.6269 -2.0294 -4.5974 -2.2963 0.6664 0.2143 -7.2547 3.7280 -1.2500 -8.6800 7.0096 -2.7187 -7.3288 0.9110 -4.7600 6.1873 -892.7054 -490.1396 -391.1310 -6.2152 9.7293 -22.9925 0.1180 -3.3772 0.3469 -226.8956 -224.3566 -141.4555 -6.0107 6.8879 -1.0209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -390.9412956 9.049E-9 3.556E-5 4.952776,-1.698846,-3.2539299,-1.1723539,-1.3853704,0.0835205 C01 [X(C10H17)] 1.2641702 0.016617 -0.5977476 -0.000011034 -0.000001255 0.000029247 -0.000020071 0.000027030 -0.000014697 -0.000027215 -0.000070011 -0.000043084 0.000046943 0.000004141 0.000037162 0.000000039 -0.000037386 -0.000001223 0.000004522 0.000044816 -0.000019810 0.000011423 -0.000017349 -0.000018202 -0.000010185 0.000005731 -0.000008073 -0.000001338 0.000013613 0.000002300 -0.000000422 0.000046402 0.000024094 -0.000103617 -0.000102925 0.000163619 0.000036048 -0.000003304 -0.000003503 0.000000945 -0.000004262 0.000017981 -0.000012370 -0.000002252 -0.000002706 -0.000012092 0.000019955 0.000011920 0.000009080 -0.000003431 -0.000006733 0.000014727 -0.000003387 0.000006408 -0.000000972 0.000003101 -0.000012418 0.000007099 0.000014123 -0.000010611 0.000005652 -0.000016791 0.000015652 -0.000017535 0.000003669 0.000010443 -0.000002023 -0.000000519 -0.000018530 -0.000026356 0.000073816 -0.000056472 -0.000003111 -0.000022866 0.000012916 0.000072366 -0.000003162 -0.000107692 0.000012812 0.000015614 0.000001382 0.000026684 0.000016887 -0.000009370 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:-.5472,1.7402,-.5999;.8505,1.1248,-.8061;.9794,.0339,.5179;-.3097,-.6598,.8201;-1.5091,-.3889,.2935;-1.6807,.7365,-.6869;-.5709,2.2522,.3647;-1.7766,.3359,-1.7047;-2.6255,1.2511,-.4856;1.8267,-.5334,-.4553;1.5144,-1.6772,-1.3325;1.6052,.7838,1.6792;1.7315,.0869,2.5111;2.584,1.199,1.4302;.9488,1.5838,2.0229;.8802,.7234,-1.824;1.6419,1.8612,-.6859;-.6383,2.5038,-1.3779;-2.7329,-1.1686,.6578;-2.509,-1.9993,1.3275;-3.4669,-.52,1.1462;-3.217,-1.5683,-.2389;2.0487,-2.5311,-.8901;-.2056,-1.4567,1.553;1.9171,-1.5534,-2.3393;2.8444,-.1447,-.505;.453,-1.9196,-1.3499; Gaussian 16 GINC-EXP-2-17 CLIN7 IRC 2a' 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:-.5472,1.7402,-.5999;.8505,1.1248,-.8061;.9794,.0339,.5179;-.3097,-.6598,.8201;-1.5091,-.3889,.2935;-1.6807,.7365,-.6869;-.5709,2.2522,.3647;-1.7766,.3359,-1.7047;-2.6255,1.2511,-.4856;1.8267,-.5334,-.4553;1.5144,-1.6772,-1.3325;1.6052,.7838,1.6792;1.7315,.0869,2.5111;2.584,1.199,1.4302;.9488,1.5838,2.0229;.8802,.7234,-1.824;1.6419,1.8612,-.6859;-.6383,2.5038,-1.3779;-2.7329,-1.1686,.6578;-2.509,-1.9993,1.3275;-3.4669,-.52,1.1462;-3.217,-1.5683,-.2389;2.0487,-2.5311,-.8901;-.2056,-1.4567,1.553;1.9171,-1.5534,-2.3393;2.8444,-.1447,-.505;.453,-1.9196,-1.3499; IRC 2a' 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 5 5 6 6 10 10 11 11 11 12 12 12 19 19 19 2 6 7 18 3 16 17 4 10 12 5 24 6 19 8 9 11 26 23 25 27 13 14 15 20 21 22 1.541 1.5165 1.0923 1.094 1.7204 1.0946 1.0877 1.4947 1.4095 1.5174 1.3377 1.0876 1.5024 1.496 1.0979 1.0946 1.4749 1.0905 1.1002 1.0913 1.0889 1.0925 1.0921 1.0904 1.0904 1.0946 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 4 4 6 1 1 1 5 5 8 3 3 11 10 10 10 23 23 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 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 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 24 24 6 19 19 5 8 9 8 9 9 11 26 26 23 25 27 25 27 27 13 14 15 14 15 15 20 21 22 21 22 22 113.9485 108.9688 105.019 110.1603 111.0343 107.4021 102.6058 107.188 112.0114 118.7589 106.841 109.345 112.6581 76.6372 107.851 118.1132 115.486 118.6445 126.8492 113.1887 119.9617 120.7286 122.1454 117.122 111.9001 111.1001 108.8733 109.9728 109.3111 105.4617 126.5455 116.6827 116.542 105.0671 112.4937 112.8639 106.2498 107.876 111.7281 108.3712 112.5226 110.8284 108.2133 107.3163 109.4132 112.2507 110.3909 110.648 108.3684 108.4026 106.5811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 10 10 12 12 2 2 4 4 12 12 2 2 2 4 4 4 10 10 10 3 3 24 24 4 4 4 19 19 19 4 4 4 6 6 6 3 3 3 26 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 6 6 19 19 19 19 19 19 11 11 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 24 5 24 5 24 11 26 11 26 11 26 13 14 15 13 14 15 13 14 15 6 19 6 19 1 8 9 1 8 9 20 21 22 20 21 22 23 25 27 23 25 27 -62.7712 63.0481 -177.0148 60.6941 -173.4866 -53.5495 175.5069 -58.6738 61.2633 56.6006 -66.747 177.5376 -66.2161 170.4363 54.7208 174.9334 51.5858 -64.1296 38.176 153.3691 -90.4548 -79.7381 35.4549 151.631 156.1422 -88.6648 27.5113 -8.8696 171.3676 -95.3767 84.8606 115.6701 -64.0926 -101.4939 84.234 7.2903 -166.9818 155.2527 -19.0194 -177.5512 -57.9312 64.939 55.4459 175.0659 -62.0639 -93.334 26.2861 149.1562 -1.7254 179.0225 178.0229 -1.2293 -20.0275 103.9542 -140.7103 159.261 -76.7573 38.5782 -4.0202 116.9986 -125.2637 176.7021 -62.2791 55.4586 -102.8002 142.0413 14.4908 71.479 -43.6795 -171.2301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00225 0.00258 0.00345 0.00429 0.00539 0.00873 0.01374 0.01617 0.02300 0.02709 0.02875 0.03347 0.03732 0.03887 0.04206 0.04281 0.04413 0.04625 0.04925 0.05235 0.05521 0.05561 0.05763 0.05832 0.06006 0.07468 0.07903 0.08141 0.09254 0.10238 0.10756 0.11619 0.11914 0.12510 0.12540 0.12625 0.13216 0.13444 0.14200 0.14493 0.15159 0.15347 0.15759 0.16739 0.17775 0.18721 0.20459 0.20739 0.25430 0.26971 0.29815 0.30434 0.31806 0.33112 0.33344 0.33562 0.34185 0.34284 0.34408 0.34521 0.34665 0.34946 0.34985 0.35041 0.35124 0.35459 0.35560 0.35639 0.35800 0.36060 0.36147 0.36211 0.47231 0.59288 Angle between quadratic step and forces= 77.77 degrees. 1 2 0.00113312 0.00000084 0.00000059 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 2.91205 2.86576 2.06424 2.06729 3.25105 2.06845 2.05547 2.82467 2.66365 2.86746 2.52791 2.05533 2.83912 2.82709 2.07482 2.06848 2.78725 2.06078 2.07907 2.06229 2.05774 2.06457 2.06369 2.06054 2.06047 2.06843 2.06857 1.98878 1.90186 1.83293 1.92266 1.93791 1.87452 1.79081 1.87078 1.95497 2.07273 1.86473 1.90843 1.96625 1.33757 1.88236 2.06146 2.01561 2.07074 2.21394 1.97551 2.09373 2.10711 2.13184 2.04416 1.95302 1.93906 1.90020 1.91939 1.90784 1.84065 2.20864 2.03650 2.03404 1.83377 1.96339 1.96985 1.85441 1.88279 1.95002 1.89143 1.96389 1.93432 1.88868 1.87302 1.90962 1.95914 1.92669 1.93117 1.89139 1.89198 1.86019 -1.09556 1.10040 -3.08949 1.05931 -3.02791 -0.93462 3.06317 -1.02405 1.06925 0.98787 -1.16495 3.09862 -1.15569 2.97467 0.95506 3.05316 0.90034 -1.11927 0.66630 2.67680 -1.57873 -1.39169 0.61881 2.64646 2.72519 -1.54749 0.48016 -0.15480 2.99093 -1.66464 1.48110 2.01882 -1.11863 -1.77140 1.47016 0.12724 -2.91438 2.70967 -0.33195 -3.09885 -1.01109 1.13340 0.96771 3.05548 -1.08322 -1.62899 0.45878 2.60327 -0.03011 3.12453 3.10709 -0.02145 -0.34955 1.81434 -2.45586 2.77963 -1.33967 0.67332 -0.07017 2.04201 -2.18626 3.08403 -1.08698 0.96793 -1.79420 2.47909 0.25291 1.24754 -0.76235 -2.98853 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00003 0.00003 0.00006 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00009 0.00012 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -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 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00009 0.00004 0.00085 -0.00003 0.00001 -0.00012 -0.00021 0.00005 0.00006 0.00007 0.00015 0.00002 0.00001 0.00004 0.00014 0.00003 -0.00029 0.00036 -0.00010 0.00005 -0.00003 0.00007 0.00007 0.00005 0.00005 0.00019 -0.00006 -0.00013 0.00009 -0.00012 0.00000 -0.00048 0.00022 -0.00014 0.00005 0.00008 0.00021 -0.00006 -0.00044 -0.00021 0.00011 0.00025 0.00000 -0.00013 0.00012 0.00001 0.00013 -0.00001 -0.00011 0.00025 0.00006 -0.00016 -0.00003 -0.00008 -0.00007 -0.00023 0.00006 0.00014 0.00013 -0.00011 0.00007 -0.00029 0.00016 0.00003 0.00003 -0.00005 0.00009 0.00004 -0.00010 -0.00002 -0.00003 0.00016 -0.00012 -0.00004 0.00001 0.00001 -0.00034 -0.00043 -0.00011 -0.00013 -0.00022 0.00010 -0.00022 -0.00031 0.00001 -0.00086 -0.00104 -0.00090 -0.00098 -0.00117 -0.00103 -0.00097 -0.00116 -0.00102 0.00132 0.00129 0.00121 0.00137 0.00135 0.00127 0.00098 0.00095 0.00087 -0.00119 -0.00161 -0.00068 -0.00110 -0.00133 -0.00175 -0.00006 0.00038 -0.00034 0.00009 0.00041 0.00085 0.00024 0.00028 0.00028 0.00031 0.00035 0.00036 -0.00039 -0.00035 -0.00034 -0.00032 -0.00044 0.00013 0.00000 0.00145 0.00168 0.00154 0.00156 0.00180 0.00166 0.00027 0.00032 0.00036 0.00015 0.00020 0.00024 0.00149 0.00181 0.00180 0.00105 0.00137 0.00136 0.00002 -0.00005 -0.00009 0.00004 0.00085 -0.00003 0.00001 -0.00012 -0.00021 0.00005 0.00006 0.00007 0.00015 0.00002 0.00001 0.00004 0.00014 0.00003 -0.00029 0.00036 -0.00010 0.00005 -0.00003 0.00007 0.00007 0.00005 0.00005 0.00019 -0.00006 -0.00013 0.00009 -0.00012 0.00000 -0.00049 0.00022 -0.00014 0.00005 0.00008 0.00021 -0.00006 -0.00044 -0.00021 0.00011 0.00025 0.00000 -0.00013 0.00012 0.00001 0.00013 -0.00001 -0.00011 0.00025 0.00006 -0.00016 -0.00003 -0.00008 -0.00007 -0.00023 0.00006 0.00014 0.00013 -0.00011 0.00007 -0.00029 0.00016 0.00003 0.00003 -0.00005 0.00009 0.00004 -0.00010 -0.00002 -0.00003 0.00016 -0.00012 -0.00004 0.00001 0.00001 -0.00034 -0.00043 -0.00011 -0.00013 -0.00022 0.00010 -0.00022 -0.00031 0.00001 -0.00086 -0.00104 -0.00090 -0.00098 -0.00117 -0.00103 -0.00097 -0.00116 -0.00102 0.00132 0.00129 0.00121 0.00137 0.00135 0.00127 0.00098 0.00095 0.00087 -0.00119 -0.00161 -0.00068 -0.00110 -0.00133 -0.00175 -0.00006 0.00038 -0.00034 0.00009 0.00041 0.00085 0.00024 0.00028 0.00028 0.00031 0.00035 0.00036 -0.00039 -0.00035 -0.00034 -0.00032 -0.00044 0.00013 0.00000 0.00145 0.00168 0.00154 0.00156 0.00180 0.00166 0.00027 0.00032 0.00036 0.00015 0.00020 0.00024 0.00149 0.00181 0.00180 0.00105 0.00137 0.00136 2.91207 2.86571 2.06415 2.06733 3.25190 2.06842 2.05549 2.82455 2.66343 2.86752 2.52797 2.05540 2.83927 2.82711 2.07483 2.06851 2.78739 2.06081 2.07878 2.06264 2.05764 2.06462 2.06366 2.06061 2.06054 2.06848 2.06862 1.98896 1.90180 1.83280 1.92275 1.93780 1.87452 1.79032 1.87100 1.95483 2.07279 1.86480 1.90865 1.96619 1.33713 1.88214 2.06158 2.01586 2.07074 2.21380 1.97564 2.09374 2.10724 2.13182 2.04405 1.95327 1.93912 1.90004 1.91936 1.90776 1.84059 2.20840 2.03656 2.03418 1.83390 1.96328 1.96991 1.85412 1.88295 1.95005 1.89146 1.96384 1.93441 1.88872 1.87293 1.90960 1.95911 1.92685 1.93105 1.89135 1.89200 1.86020 -1.09591 1.09996 -3.08960 1.05918 -3.02814 -0.93451 3.06295 -1.02436 1.06926 0.98701 -1.16600 3.09771 -1.15667 2.97350 0.95403 3.05219 0.89918 -1.12029 0.66762 2.67809 -1.57752 -1.39032 0.62015 2.64773 2.72617 -1.54654 0.48103 -0.15599 2.98932 -1.66531 1.48000 2.01749 -1.12038 -1.77146 1.47054 0.12690 -2.91429 2.71008 -0.33110 -3.09862 -1.01081 1.13368 0.96802 3.05583 -1.08286 -1.62937 0.45843 2.60293 -0.03043 3.12409 3.10721 -0.02145 -0.34810 1.81602 -2.45432 2.78119 -1.33787 0.67498 -0.06990 2.04233 -2.18591 3.08418 -1.08678 0.96817 -1.79271 2.48090 0.25471 1.24859 -0.76098 -2.98717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000018 0.005373 0.001133 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.859668e-07 6-31G(d,p) (6D, 7F) 235 A 235 A 235 399 235 38 38 561.2663043187 27 27 27 1.00e+00 60 F 0.000000 1.540990 0.000000 2.547844 1.720379 0.000000 2.798741 2.678665 1.494749 0.000000 2.501317 3.011329 2.534176 1.337713 0.000000 1.516497 2.563510 3.003562 2.469931 1.502398 0.000000 1.092349 2.159213 2.710691 2.958964 2.803689 2.152868 0.000000 2.168886 2.886401 3.553426 3.085110 2.142329 1.097945 3.067296 0.000000 2.138175 3.493021 3.935018 3.274123 2.131431 1.094590 2.438576 1.744821 0.000000 3.290200 1.955920 1.409543 2.491325 3.421926 3.737385 3.765685 3.911611 4.796655 0.000000 4.057766 2.927292 2.576474 2.999353 3.666833 4.056023 4.761236 3.875814 5.141157 1.474949 0.000000 3.277470 2.619667 1.517396 2.547288 3.604771 4.049407 2.935906 4.804978 4.775336 2.517916 3.890392 0.000000 4.195705 3.585679 2.130981 2.753762 3.955452 4.721439 3.820519 5.490104 5.414710 3.031997 4.234671 1.092523 0.000000 3.770777 2.830517 2.182790 3.492995 4.535163 4.783712 3.492589 5.439457 5.550918 2.670133 4.129079 1.092060 1.769752 0.000000 3.023481 2.867635 2.160569 2.839812 3.595014 3.869797 2.346441 4.783304 4.379427 3.375531 4.713037 1.090390 1.758328 1.781325 0.000000 2.137671 1.094577 2.443319 3.212514 3.380810 2.801972 3.038653 2.687562 3.789433 2.085371 2.531124 3.577942 4.463482 3.703925 3.942488 0.000000 2.194122 1.087710 2.286284 3.525931 3.993903 3.507769 2.480600 3.879521 4.315481 2.412708 3.599222 2.599226 3.657448 2.409148 2.809735 1.780446 0.000000 1.093964 2.108344 3.508817 3.866270 3.452521 2.165049 1.762036 2.470304 2.512891 4.018965 4.702875 4.163885 5.155758 4.468959 3.864038 2.382147 2.468040 0.000000 3.849659 4.499198 3.904698 2.481373 1.496034 2.558252 4.057259 2.959573 2.678364 4.736304 4.718045 4.865564 4.994125 5.871260 4.795233 4.774209 5.488505 4.692309 0.000000 4.641939 5.059471 4.118050 2.624642 2.159243 3.496978 4.770570 3.896642 3.723758 4.911803 4.833999 4.979521 4.871804 6.014878 5.027841 5.369517 6.015589 5.576490 1.090353 0.000000 4.084378 5.015639 4.524550 3.177162 2.139459 2.851298 4.084394 3.423061 2.550983 5.530634 5.683096 5.264036 5.408735 6.296800 4.969261 5.409771 5.926786 4.849304 1.094567 1.771759 0.000000 4.266687 4.911103 4.555203 3.224828 2.142730 2.805943 4.686410 2.801669 2.891360 5.153381 4.857415 5.697807 5.898261 6.640497 5.692632 4.954959 5.964100 4.952733 1.094641 1.772200 1.755038 0.000000 5.006724 3.848213 3.115360 3.462461 4.318399 4.962570 5.596203 4.849385 6.026420 2.056591 1.100196 4.217459 4.303839 4.425457 5.160258 3.581845 4.415853 5.727899 5.207362 5.096417 6.214035 5.392498 0.000000 3.869328 3.653036 2.167378 1.087635 2.103731 3.464556 3.911663 4.036565 4.164625 3.002695 3.366543 2.883492 2.655707 3.853567 3.286075 4.163636 4.408440 4.946028 2.696582 2.377137 3.417473 3.505972 3.493640 0.000000 4.466049 3.265099 3.400322 3.967162 4.475096 4.573569 5.290000 4.197073 5.651242 2.144313 1.091315 4.659156 5.123557 4.714809 5.459637 2.554285 3.803752 4.890286 5.545521 5.764917 6.496492 5.547139 1.753098 4.434535 0.000000 3.881359 2.382903 2.134604 3.459693 4.432926 4.613695 4.262184 4.798363 5.645284 1.090518 2.191392 2.677417 3.223201 2.370312 3.601533 2.520245 2.345721 4.461630 5.788514 5.954555 6.534579 6.232062 2.544911 3.906336 2.491767 0.000000 3.867453 3.118045 2.753565 2.622517 2.982261 3.470892 4.625197 3.191308 4.503107 2.146921 1.088910 4.220355 4.535166 4.690014 4.888310 2.718988 4.018577 4.556163 3.839908 3.993524 4.853424 3.850550 1.769642 3.012471 1.804591 3.095669 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:.3685,-1.6996,-.8082;-.994,-.9799,-.8229;-.9303,-.0261,.6074;.4263,.5507,.855;1.5536,.2612,.1956;1.5593,-.7651,-.9016;.4384,-2.3092,.0956;1.5958,-.2681,-1.8799;2.4787,-1.3559,-.8399;-1.8153,.6908,-.223;-1.4985,1.8975,-1.0097;-1.506,-.8515,1.7431;-1.5101,-.238,2.647;-2.5298,-1.1768,1.5466;-.8815,-1.7224,1.9447;-1.0823,-.4742,-1.7896;-1.8229,-1.6739,-.7022;.3376,-2.3827,-1.662;2.8568,.9209,.5191;2.7513,1.6903,1.2845;3.5818,.1806,.8718;3.2894,1.3803,-.3753;-1.9303,2.7328,-.4385;.4429,1.2723,1.6686;-1.994,1.904,-1.982;-2.8587,.3738,-.2158;-.4279,2.0736,-1.1017; 1.7139571 1.0672591 0.9813072 1 -390.941295635 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=401492855. 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= 8.70D+01 5.29D+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= 8.17D+00 7.00D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 5.39D-02 3.60D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 1.41D-04 1.63D-03. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 1.84D-07 4.28D-05. 49 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 1.42D-10 1.06D-06. 3 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 1.35D-13 3.88D-08. 1 vectors produced by pass 7 Test12= 8.91D-15 1.19D-09 XBig12= 1.29D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 458 with 84 vectors. Isotropic polarizability for W= 0.000000 101.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1473.500S 2026-04-21T02:31:33.000 -10.50916 -10.47837 -10.46731 -10.41951 -10.41804 -10.41064 -10.40314 -10.39631 -10.39446 -10.36480 -1.08787 -0.99739 -0.95319 -0.94652 -0.87647 -0.85894 -0.83858 -0.77813 -0.75017 -0.69766 -0.67271 -0.65610 -0.63233 -0.62673 -0.60879 -0.59135 -0.57879 -0.57112 -0.56824 -0.56096 -0.55712 -0.54445 -0.52395 -0.51456 -0.50969 -0.49854 -0.47715 -0.40437 -0.22549 -0.12528 -0.08013 -0.06887 -0.03741 -0.02896 -0.01449 0.00377 0.01088 0.01132 0.01865 0.02449 0.03492 0.03915 0.04232 0.04598 0.05677 0.06027 0.07235 0.07965 0.08531 0.09339 0.11105 0.12987 0.14242 0.15538 0.19639 0.22213 0.29834 0.32729 0.33653 0.36264 0.36581 0.38181 0.39141 0.41190 0.43092 0.43428 0.45410 0.46131 0.47343 0.49734 0.50527 0.52810 0.53763 0.54922 0.57022 0.58307 0.60417 0.60684 0.62302 0.63945 0.65701 0.66625 0.68500 0.68666 0.71026 0.71919 0.72538 0.73571 0.74270 0.75714 0.76330 0.78157 0.78420 0.78898 0.79429 0.80213 0.80960 0.82076 0.83209 0.84658 0.85771 0.87470 0.90191 0.97882 1.01832 1.04267 1.04942 1.07315 1.13560 1.17086 1.19846 1.24289 1.24730 1.27103 1.28511 1.34191 1.39231 1.43059 1.45563 1.51708 1.52019 1.54024 1.56600 1.58489 1.60659 1.62676 1.63693 1.66079 1.67977 1.69956 1.70359 1.72168 1.73191 1.76200 1.77038 1.81036 1.81784 1.85178 1.87968 1.88230 1.89934 1.90884 1.92489 1.93112 1.93502 1.95020 1.95691 1.97302 1.97725 1.98678 2.01087 2.01915 2.04088 2.05770 2.07113 2.07796 2.10342 2.12690 2.16860 2.17629 2.18939 2.19597 2.20582 2.23603 2.27700 2.29654 2.31525 2.33892 2.34706 2.35146 2.38112 2.39594 2.41947 2.43836 2.46291 2.47122 2.50274 2.51144 2.52900 2.56148 2.58836 2.59528 2.61455 2.64433 2.65764 2.68267 2.69981 2.70283 2.71608 2.73240 2.73900 2.75354 2.76862 2.78420 2.79859 2.85503 2.93991 3.01173 3.06494 3.07926 3.10037 3.11582 3.18641 3.19804 3.23806 3.30146 3.30523 3.31237 3.31793 3.32999 3.35508 3.36153 3.36891 3.38381 3.41630 4.06594 4.13769 4.23994 4.32762 4.36839 4.45488 4.47520 4.49237 4.57156 4.62583 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 -0.278872 -0.326842 -0.070768 -0.152561 0.107404 -0.297195 0.185556 0.172690 0.188295 -0.000116 -0.436248 -0.388246 0.199552 0.163267 0.186533 0.224303 0.223453 0.199556 -0.447297 0.164601 0.179425 0.172249 0.225482 0.172155 0.205454 0.228992 0.199177 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 0.106240 0.120914 -0.070768 0.019594 0.107404 0.063790 0.228876 0.193866 0.161106 0.068978 1.00000 116.292 -5.506 97.998 -3.957 2.387 91.445 158.197 -14.951 140.462 -11.036 7.038 134.587 -5.9621 -0.0006 -0.0004 0.0002 7.0140 8.7293 47.0183 114.4726 153.7104 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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