Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3cation [4+5] mpw ES64L-G16RevA.03 22-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 (6D, 7F) 6-31G(d) RM062X 6-31G(d) FOpt # opt freq 6-31g(d) nosymm m062x scf=tight int=ultrafine 196.89450000000002 1 1 AuxInfo=1/0/N:1;2;6;10;11;12;19;21;23;13;14;15;16;17;18;3;4;5;7;8;9;20;22;24/rA:24nC0C0H0H0H0C0H0H0H0B0B0B0O0O0O0O0O0O0B0H0B0H0B0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1993,.434,-.5841;-.1021,-.2109,-1.9691;.1065,.5663,-2.7119;-1.0378,-.7009,-2.2545;.711,-.9415,-2.0185;-.3268,-2.8807,1.6922;-.6629,-2.5696,2.6894;.4204,-3.6644,1.8304;-1.1966,-3.3083,1.1844;-1.4169,1.419,-.3776;.3019,-1.6922,.9223;1.1287,1.2737,-.2525;2.2957,.7394,.1758;1.5938,-1.4963,.675;-.6105,-.6411,.4126;-2.4248,.7925,.3463;-1.3508,2.7184,-.6953;1.0386,2.5973,-.5544;2.595,-.5682,.4362;3.7183,-.9303,.4605;-1.9867,-.3811,.8278;-2.5453,-1.1513,1.5201;-.1013,3.3174,-.8536;-.0277,4.4355,-1.2216; /home/william/g16/g16 Output=/home/william/Working/P16_SigmaAllyl/m062x/BOCH2/gaussrate/tsDyo_sA_CH3_BOB_3_CO_tight_friP.log chk=tsDyo_sA_CH3_BOB_3_CO_friP.chk # opt freq 6-31g(d) nosymm m062x scf=tight int=ultrafine 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-55,75=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-55,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5/2 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts1-c3 cation [4+5] mpw Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 14 15 16 17 18 19 21 23 2 10 12 15 3 4 5 7 8 9 11 16 17 14 15 13 18 19 19 21 21 23 23 20 22 24 1.5308 1.5797 1.6058 1.5227 1.0951 1.0941 1.0943 1.0974 1.0916 1.0942 1.5493 1.3901 1.3393 1.3299 1.4823 1.353 1.3606 1.3664 1.3859 1.4608 1.3421 1.3947 1.381 1.1805 1.1767 1.1794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 10 10 12 1 1 1 3 3 4 7 7 7 8 8 9 1 1 16 6 6 14 1 1 13 12 11 1 1 11 10 10 12 13 13 14 15 15 16 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 14 15 15 15 16 17 18 19 19 19 21 21 21 23 23 23 10 12 15 12 15 15 3 4 5 4 5 5 8 9 11 9 11 11 16 17 17 14 15 15 13 18 18 19 19 11 21 21 21 23 23 14 20 20 16 22 22 18 24 24 115.4592 110.769 108.1766 106.5219 98.4275 117.2172 109.0748 111.7417 111.6736 107.6875 107.5587 108.9384 107.3411 106.7975 111.0025 108.8 109.6323 113.0644 110.2349 122.4084 126.6241 126.8462 117.7129 115.4361 124.9013 114.0819 120.7669 128.839 146.3571 124.0253 108.3495 127.4722 110.1389 119.1961 127.5888 121.0222 120.3944 118.5833 111.174 119.867 128.9404 119.4026 119.8958 120.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 12 12 15 15 15 2 2 12 12 15 15 2 2 10 10 15 15 2 2 10 10 12 12 7 7 8 8 9 9 1 17 1 16 6 15 6 6 14 14 1 18 1 13 12 12 11 11 1 1 11 11 10 10 10 10 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 14 14 15 15 15 15 16 16 17 17 18 18 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 16 16 17 17 14 14 15 15 15 15 13 13 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 3 4 5 3 4 5 3 4 5 16 17 16 17 16 17 13 18 13 18 13 18 11 21 11 21 11 21 14 15 14 15 14 15 21 21 23 23 19 19 1 21 1 21 19 19 23 23 14 20 13 20 16 22 16 22 15 22 18 24 17 24 65.9674 -52.9792 -175.2875 -55.1918 -174.1383 63.5534 175.0642 56.1176 -66.1907 102.1747 -87.035 -134.398 36.3924 -12.6477 158.1426 -79.6642 94.6051 154.0341 -31.6967 45.101 -140.6297 75.194 -109.0108 -164.4063 11.3888 -50.8607 124.9345 106.3192 -72.8469 -12.1004 168.7334 -133.6861 47.1478 9.4037 -160.9038 -18.4751 150.7405 -152.4875 26.695 -167.481 17.5497 13.2579 -161.7114 -1.2514 -175.1611 13.459 -172.01 -19.9867 159.9251 -11.4 168.6866 -7.3153 174.1182 168.2933 -10.2732 -1.4335 176.9683 -6.2334 174.8452 8.3123 -172.7751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 24 1.00e+00 60 F Berny optimization. local minimum Step number 1 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00358 0.00644 0.00874 0.01119 0.01234 0.01355 0.01683 0.01957 0.02143 0.02162 0.02387 0.02531 0.02581 0.02724 0.02846 0.05359 0.05729 0.06371 0.06930 0.07298 0.07720 0.08029 0.13007 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.17075 0.21715 0.22926 0.23039 0.23338 0.23602 0.24372 0.24472 0.24941 0.24998 0.26146 0.26233 0.26450 0.27714 0.28665 0.29348 0.33744 0.33976 0.34228 0.34325 0.34327 0.34338 0.34626 0.35320 0.44083 0.45277 0.46209 0.46854 0.50153 0.51199 0.53029 0.53254 0.56201 0.58058 Linear search 1 2 0.00008928 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.89282 2.98520 3.03460 2.87743 2.06947 2.06764 2.06785 2.07371 2.06286 2.06782 2.92769 2.62698 2.53084 2.51316 2.80106 2.55682 2.57125 2.58216 2.61902 2.76042 2.53618 2.63563 2.60975 2.23080 2.22357 2.22873 2.01514 1.93328 1.88804 1.85916 1.71788 2.04583 1.90371 1.95026 1.94907 1.87950 1.87725 1.90133 1.87346 1.86397 1.93736 1.89892 1.91344 1.97335 1.92396 2.13643 2.21001 2.21388 2.05448 2.01474 2.17994 1.99110 2.10778 2.24867 2.55441 2.16465 1.89105 2.22481 1.92229 2.08036 2.22684 2.11224 2.10128 2.06967 1.94035 2.09207 2.25044 2.08397 2.09258 2.10649 1.15135 -0.92466 -3.05934 -0.96328 -3.03929 1.10922 3.05545 0.97944 -1.15525 1.78328 -1.51905 -2.34569 0.63517 -0.22074 2.76011 -1.39040 1.65117 2.68840 -0.55321 0.78716 -2.45445 1.31238 -1.90260 -2.86943 0.19877 -0.88769 2.18052 1.85562 -1.27142 -0.21119 2.94495 -2.33326 0.82288 0.16412 -2.80830 -0.32245 2.63092 -2.66141 0.46592 -2.92309 0.30630 0.23139 -2.82240 -0.02184 -3.05714 0.23490 -3.00214 -0.34883 2.79122 -0.19897 2.94414 -0.12768 3.03894 2.93727 -0.17930 -0.02502 3.08868 -0.10879 3.05163 0.14508 -3.01550 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 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0.00003 0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00006 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00005 -0.00000 0.00002 -0.00001 0.00022 0.00021 0.00017 0.00018 0.00018 0.00013 0.00018 0.00017 0.00013 0.00014 0.00002 0.00011 -0.00000 0.00016 0.00005 0.00003 -0.00004 0.00005 -0.00001 0.00001 -0.00006 -0.00006 -0.00005 -0.00011 -0.00010 -0.00002 -0.00001 0.00002 0.00009 -0.00004 0.00003 -0.00001 0.00005 -0.00018 -0.00005 -0.00005 -0.00018 -0.00004 -0.00011 0.00004 0.00003 0.00010 0.00009 -0.00013 -0.00006 0.00004 -0.00002 0.00018 0.00015 -0.00006 -0.00003 -0.00000 -0.00003 0.00001 -0.00003 0.00012 0.00016 0.00012 0.00002 -0.00012 -0.00002 -0.00001 -0.00003 -0.00001 0.00006 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00004 0.00001 0.00008 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00000 0.00007 -0.00002 0.00003 -0.00000 0.00006 -0.00000 -0.00002 -0.00004 0.00000 0.00002 -0.00004 0.00007 0.00002 -0.00001 -0.00005 0.00007 -0.00010 0.00001 0.00004 -0.00000 -0.00004 -0.00001 -0.00003 0.00003 0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00006 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00005 -0.00000 0.00002 -0.00001 0.00022 0.00021 0.00017 0.00018 0.00018 0.00013 0.00018 0.00017 0.00013 0.00014 0.00002 0.00011 -0.00000 0.00016 0.00005 0.00003 -0.00004 0.00005 -0.00001 0.00001 -0.00006 -0.00006 -0.00005 -0.00011 -0.00010 -0.00002 -0.00001 0.00002 0.00009 -0.00004 0.00003 -0.00001 0.00005 -0.00018 -0.00005 -0.00005 -0.00018 -0.00004 -0.00011 0.00004 0.00003 0.00010 0.00009 -0.00013 -0.00006 0.00004 -0.00002 0.00018 0.00015 -0.00006 -0.00003 -0.00000 -0.00003 0.00001 -0.00003 0.00012 0.00016 0.00012 0.00002 -0.00012 -0.00002 2.89281 2.98517 3.03459 2.87750 2.06947 2.06766 2.06785 2.07371 2.06286 2.06782 2.92769 2.62695 2.53088 2.51317 2.80114 2.55681 2.57125 2.58215 2.61906 2.76040 2.53622 2.63560 2.60975 2.23079 2.22357 2.22874 2.01511 1.93324 1.88803 1.85923 1.71787 2.04586 1.90371 1.95032 1.94907 1.87948 1.87722 1.90134 1.87348 1.86393 1.93743 1.89894 1.91343 1.97329 1.92403 2.13633 2.21002 2.21392 2.05448 2.01470 2.17993 1.99108 2.10781 2.24870 2.55446 2.16464 1.89106 2.22482 1.92226 2.08043 2.22685 2.11225 2.10128 2.06965 1.94037 2.09210 2.25039 2.08396 2.09259 2.10648 1.15156 -0.92445 -3.05918 -0.96310 -3.03911 1.10935 3.05562 0.97961 -1.15512 1.78342 -1.51902 -2.34558 0.63516 -0.22058 2.76016 -1.39037 1.65113 2.68845 -0.55323 0.78717 -2.45451 1.31232 -1.90265 -2.86954 0.19867 -0.88771 2.18051 1.85564 -1.27133 -0.21123 2.94499 -2.33328 0.82294 0.16395 -2.80835 -0.32250 2.63074 -2.66145 0.46581 -2.92306 0.30633 0.23149 -2.82231 -0.02197 -3.05719 0.23495 -3.00216 -0.34865 2.79137 -0.19903 2.94410 -0.12768 3.03890 2.93728 -0.17933 -0.02490 3.08884 -0.10867 3.05165 0.14496 -3.01551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.000328 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.417512e-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 1 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 14 15 16 17 18 19 21 23 2 10 12 15 3 4 5 7 8 9 11 16 17 14 15 13 18 19 19 21 21 23 23 20 22 24 1.5308 1.5797 1.6058 1.5227 1.0951 1.0941 1.0943 1.0974 1.0916 1.0942 1.5493 1.3901 1.3393 1.3299 1.4823 1.353 1.3606 1.3664 1.3859 1.4608 1.3421 1.3947 1.381 1.1805 1.1767 1.1794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 10 10 12 1 1 1 3 3 4 7 7 7 8 8 9 1 1 16 6 6 14 1 1 13 12 11 1 1 11 10 10 12 13 13 14 15 15 16 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 14 15 15 15 16 17 18 19 19 19 21 21 21 23 23 23 10 12 15 12 15 15 3 4 5 4 5 5 8 9 11 9 11 11 16 17 17 14 15 15 13 18 18 19 19 11 21 21 21 23 23 14 20 20 16 22 22 18 24 24 115.4592 110.769 108.1766 106.5219 98.4275 117.2172 109.0748 111.7417 111.6736 107.6875 107.5587 108.9384 107.3411 106.7975 111.0025 108.8 109.6323 113.0644 110.2349 122.4084 126.6241 126.8462 117.7129 115.4361 124.9013 114.0819 120.7669 128.839 146.3571 124.0253 108.3495 127.4722 110.1389 119.1961 127.5888 121.0222 120.3944 118.5833 111.174 119.867 128.9404 119.4026 119.8958 120.6928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 12 12 15 15 15 2 2 12 12 15 15 2 2 10 10 15 15 2 2 10 10 12 12 7 7 8 8 9 9 1 17 1 16 6 15 6 6 14 14 1 18 1 13 12 12 11 11 1 1 11 11 10 10 10 10 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 14 14 15 15 15 15 16 16 17 17 18 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 16 16 17 17 14 14 15 15 15 15 13 13 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 3 4 5 3 4 5 3 4 5 16 17 16 17 16 17 13 18 13 18 13 18 11 21 11 21 11 21 14 15 14 15 14 15 21 21 23 23 19 19 1 21 1 21 19 19 23 23 14 20 13 20 16 22 16 22 15 22 18 24 17 65.9674 -52.9792 -175.2875 -55.1918 -174.1383 63.5534 175.0642 56.1176 -66.1907 102.1747 -87.035 -134.398 36.3924 -12.6477 158.1426 -79.6642 94.6051 154.0341 -31.6967 45.101 -140.6297 75.194 -109.0108 -164.4063 11.3888 -50.8607 124.9345 106.3192 -72.8469 -12.1004 168.7334 -133.6861 47.1478 9.4037 -160.9038 -18.4751 150.7405 -152.4875 26.695 -167.481 17.5497 13.2579 -161.7114 -1.2514 -175.1611 13.459 -172.01 -19.9867 159.9251 -11.4 168.6866 -7.3153 174.1182 168.2933 -10.2732 -1.4335 176.9683 -6.2334 174.8452 8.3123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.89450000000002 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6.893812 7.498136 7.018035 2.358213 5.330363 2.459882 3.667567 5.327370 4.187198 3.635036 1.394716 1.381018 4.902141 5.861652 4.478946 5.619353 0.000000 4.055573 4.706645 4.148384 5.335708 5.485674 7.880702 8.048014 8.667441 8.192747 3.426514 6.500311 3.503376 4.583894 6.435200 5.364929 4.634165 2.230681 2.227316 5.887576 6.756776 5.589044 6.713241 1.179394 0.000000 0.9618837 0.6298043 0.4375606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.89450000000002 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1.99622 2.00833 2.03120 2.05075 2.07374 2.07764 2.09664 2.13263 2.16426 2.18514 2.21957 2.23811 2.25333 2.27094 2.28321 2.30549 2.31573 2.33855 2.37192 2.43021 2.44577 2.49411 2.50621 2.53261 2.58437 2.60475 2.64525 2.69303 2.74385 2.79828 2.81678 2.84295 2.86906 2.90576 3.01203 3.09488 3.22066 3.37553 3.40287 3.41712 3.47406 3.53694 3.62407 3.92149 3.99754 3.99808 4.07243 4.16619 4.19330 4.21232 4.28642 4.51602 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 C C H H H C H H H B B B O O O O O O B H B H B H -0.092061 -0.539674 0.234737 0.220473 0.216082 -0.700058 0.227113 0.244305 0.217129 0.555004 0.632386 0.584784 -0.345001 -0.368369 -0.505032 -0.355066 -0.360307 -0.377759 0.422952 0.039878 0.474441 0.098617 0.432084 0.043342 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3295 -2.2057 0.2987 2.5926 -78.5738 -69.1843 -68.5771 1.3390 -0.7793 -5.8254 -6.4621 2.9274 3.5347 1.3390 -0.7793 -5.8254 -2.2477 -71.0507 -3.1974 -7.7356 -45.3882 2.9811 -4.4516 -25.8613 6.4227 2.5467 -1123.1567 -1512.8631 -495.3418 66.0726 5.0038 67.3217 225.9534 -4.6507 243.9515 -498.5615 -264.2468 -331.9125 90.7901 -4.3141 23.7421 0 -720.2401923 5.889E-9 1.508E-5 -4.8043783,2.1764466,2.6279318,0.9955464,-0.5794145,-4.3310781 C01 [X(C3H9B6O6)] -0.5708857 -1.413374 0.1048332 0.000016358 0.000037602 -0.000009930 -0.000001886 0.000003176 0.000013060 0.000000648 -0.000001309 -0.000002123 -0.000004972 -0.000001889 -0.000006817 -0.000001374 0.000001604 -0.000002059 0.000004156 0.000001080 0.000009660 -0.000004158 -0.000004815 -0.000000897 0.000001512 0.000002409 -0.000001284 -0.000002027 0.000004627 0.000000179 -0.000033024 -0.000058520 0.000015077 0.000015984 -0.000035031 0.000004316 0.000010804 0.000005235 0.000004142 -0.000001808 -0.000014270 -0.000014530 -0.000011621 0.000001059 0.000000209 -0.000033005 0.000008788 0.000009009 -0.000007423 0.000037230 -0.000003522 0.000033632 0.000020422 -0.000016907 -0.000004367 -0.000005570 -0.000006061 0.000015232 0.000018474 -0.000001732 -0.000001551 -0.000000997 0.000000752 0.000030255 -0.000024692 0.000003229 -0.000004995 0.000002276 -0.000000873 -0.000018241 0.000002463 0.000007254 0.000001871 0.000000647 -0.000000153 196.89450000000002 AuxInfo=1/0/N:1;2;6;10;11;12;19;21;23;13;14;15;16;17;18;3;4;5;7;8;9;20;22;24/rA:24nC0C0H0H0H0C0H0H0H0B0B0B0O0O0O0O0O0O0B0H0B0H0B0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1993,.434,-.5841;-.1021,-.2108,-1.9691;.1065,.5663,-2.7119;-1.0378,-.7009,-2.2545;.711,-.9415,-2.0185;-.3268,-2.8807,1.6922;-.6629,-2.5696,2.6894;.4204,-3.6644,1.8305;-1.1966,-3.3083,1.1843;-1.4169,1.419,-.3776;.3019,-1.6922,.9223;1.1287,1.2737,-.2525;2.2957,.7394,.1758;1.5938,-1.4962,.675;-.6105,-.6411,.4126;-2.4248,.7925,.3463;-1.3508,2.7184,-.6953;1.0386,2.5973,-.5544;2.595,-.5682,.4362;3.7183,-.9303,.4605;-1.9867,-.3811,.8278;-2.5453,-1.1513,1.5201;-.1013,3.3174,-.8536;-.0277,4.4355,-1.2216; Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 RM062X 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.89450000000002 AuxInfo=1/0/N:1;2;6;10;11;12;19;21;23;13;14;15;16;17;18;3;4;5;7;8;9;20;22;24/rA:24nC0C0H0H0H0C0H0H0H0B0B0B0O0O0O0O0O0O0B0H0B0H0B0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1993,.434,-.5841;-.1021,-.2108,-1.9691;.1065,.5663,-2.7119;-1.0378,-.7009,-2.2545;.711,-.9415,-2.0185;-.3268,-2.8807,1.6922;-.6629,-2.5696,2.6894;.4204,-3.6644,1.8305;-1.1966,-3.3083,1.1843;-1.4169,1.419,-.3776;.3019,-1.6922,.9223;1.1287,1.2737,-.2525;2.2957,.7394,.1758;1.5938,-1.4962,.675;-.6105,-.6411,.4126;-2.4248,.7925,.3463;-1.3508,2.7184,-.6953;1.0386,2.5973,-.5544;2.595,-.5682,.4362;3.7183,-.9303,.4605;-1.9867,-.3811,.8278;-2.5453,-1.1513,1.5201;-.1013,3.3174,-.8536;-.0277,4.4355,-1.2216; ts1-c3 cation [4+5] mpw Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 14 15 16 17 18 19 21 23 2 10 12 15 3 4 5 7 8 9 11 16 17 14 15 13 18 19 19 21 21 23 23 20 22 24 1.5308 1.5797 1.6058 1.5227 1.0951 1.0941 1.0943 1.0974 1.0916 1.0942 1.5493 1.3901 1.3393 1.3299 1.4823 1.353 1.3606 1.3664 1.3859 1.4608 1.3421 1.3947 1.381 1.1805 1.1767 1.1794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 10 10 12 1 1 1 3 3 4 7 7 7 8 8 9 1 1 16 6 6 14 1 1 13 12 11 1 1 11 10 10 12 13 13 14 15 15 16 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 14 15 15 15 16 17 18 19 19 19 21 21 21 23 23 23 10 12 15 12 15 15 3 4 5 4 5 5 8 9 11 9 11 11 16 17 17 14 15 15 13 18 18 19 19 11 21 21 21 23 23 14 20 20 16 22 22 18 24 24 115.4592 110.769 108.1766 106.5219 98.4275 117.2172 109.0748 111.7417 111.6736 107.6875 107.5587 108.9384 107.3411 106.7975 111.0025 108.8 109.6323 113.0644 110.2349 122.4084 126.6241 126.8462 117.7129 115.4361 124.9013 114.0819 120.7669 128.839 146.3571 124.0253 108.3495 127.4722 110.1389 119.1961 127.5888 121.0222 120.3944 118.5833 111.174 119.867 128.9404 119.4026 119.8958 120.6928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 12 12 12 15 15 15 2 2 12 12 15 15 2 2 10 10 15 15 2 2 10 10 12 12 7 7 8 8 9 9 1 17 1 16 6 15 6 6 14 14 1 18 1 13 12 12 11 11 1 1 11 11 10 10 10 10 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 14 14 15 15 15 15 16 16 17 17 18 18 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 16 16 17 17 14 14 15 15 15 15 13 13 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 3 4 5 3 4 5 3 4 5 16 17 16 17 16 17 13 18 13 18 13 18 11 21 11 21 11 21 14 15 14 15 14 15 21 21 23 23 19 19 1 21 1 21 19 19 23 23 14 20 13 20 16 22 16 22 15 22 18 24 17 24 65.9674 -52.9792 -175.2875 -55.1918 -174.1383 63.5534 175.0642 56.1176 -66.1907 102.1747 -87.035 -134.398 36.3924 -12.6477 158.1426 -79.6642 94.6051 154.0341 -31.6967 45.101 -140.6297 75.194 -109.0108 -164.4063 11.3888 -50.8607 124.9345 106.3192 -72.8469 -12.1004 168.7334 -133.6861 47.1478 9.4037 -160.9038 -18.4751 150.7405 -152.4875 26.695 -167.481 17.5497 13.2579 -161.7114 -1.2514 -175.1611 13.459 -172.01 -19.9867 159.9251 -11.4 168.6866 -7.3153 174.1182 168.2933 -10.2732 -1.4335 176.9683 -6.2334 174.8452 8.3123 -172.7751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00195 0.00273 0.00296 0.00404 0.00516 0.00631 0.00637 0.01069 0.01652 0.01803 0.02308 0.03495 0.03687 0.04221 0.04415 0.04690 0.04743 0.04970 0.05260 0.05723 0.05965 0.06665 0.08556 0.09641 0.10370 0.10610 0.11146 0.11394 0.11691 0.11932 0.12108 0.12627 0.13626 0.14290 0.14959 0.15832 0.15970 0.16509 0.17245 0.19147 0.19812 0.20711 0.24054 0.26721 0.27815 0.28021 0.28459 0.29615 0.29686 0.30258 0.34342 0.34473 0.34664 0.34740 0.34942 0.35167 0.35510 0.35863 0.37749 0.39345 0.42826 0.43812 0.46005 0.50582 0.52579 Angle between quadratic step and forces= 70.76 degrees. 1 2 0.00049977 0.00000021 0.00000015 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.89282 2.98520 3.03460 2.87743 2.06947 2.06764 2.06785 2.07371 2.06286 2.06782 2.92769 2.62698 2.53084 2.51316 2.80106 2.55682 2.57125 2.58216 2.61902 2.76042 2.53618 2.63563 2.60975 2.23080 2.22357 2.22873 2.01514 1.93328 1.88804 1.85916 1.71788 2.04583 1.90371 1.95026 1.94907 1.87950 1.87725 1.90133 1.87346 1.86397 1.93736 1.89892 1.91344 1.97335 1.92396 2.13643 2.21001 2.21388 2.05448 2.01474 2.17994 1.99110 2.10778 2.24867 2.55441 2.16465 1.89105 2.22481 1.92229 2.08036 2.22684 2.11224 2.10128 2.06967 1.94035 2.09207 2.25044 2.08397 2.09258 2.10649 1.15135 -0.92466 -3.05934 -0.96328 -3.03929 1.10922 3.05545 0.97944 -1.15525 1.78328 -1.51905 -2.34569 0.63517 -0.22074 2.76011 -1.39040 1.65117 2.68840 -0.55321 0.78716 -2.45445 1.31238 -1.90260 -2.86943 0.19877 -0.88769 2.18052 1.85562 -1.27142 -0.21119 2.94495 -2.33326 0.82288 0.16412 -2.80830 -0.32245 2.63092 -2.66141 0.46592 -2.92309 0.30630 0.23139 -2.82240 -0.02184 -3.05714 0.23490 -3.00214 -0.34883 2.79122 -0.19897 2.94414 -0.12768 3.03894 2.93727 -0.17930 -0.02502 3.08868 -0.10879 3.05163 0.14508 -3.01550 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 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 -0.00001 -0.00006 -0.00002 0.00012 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00009 0.00009 -0.00005 0.00021 0.00001 -0.00003 -0.00007 0.00009 -0.00016 0.00012 -0.00009 0.00004 -0.00001 0.00001 0.00000 -0.00003 -0.00017 -0.00003 0.00016 -0.00004 0.00014 -0.00001 0.00009 -0.00001 -0.00003 -0.00006 0.00001 0.00004 -0.00005 0.00014 0.00002 0.00001 -0.00016 0.00011 -0.00019 0.00008 0.00017 -0.00007 -0.00009 0.00000 -0.00005 0.00004 0.00018 0.00032 -0.00005 -0.00000 0.00006 -0.00008 0.00011 0.00001 0.00002 0.00002 -0.00004 0.00005 0.00009 -0.00014 0.00002 0.00004 -0.00006 0.00030 0.00028 0.00021 0.00024 0.00023 0.00016 0.00021 0.00020 0.00013 0.00014 0.00014 0.00002 0.00002 0.00021 0.00021 0.00014 -0.00001 0.00018 0.00003 0.00006 -0.00009 -0.00022 -0.00002 -0.00028 -0.00008 -0.00007 0.00013 0.00028 0.00028 0.00013 0.00013 0.00020 0.00020 -0.00028 -0.00025 -0.00026 -0.00026 -0.00075 -0.00075 0.00071 0.00048 0.00070 0.00047 -0.00102 -0.00086 0.00009 -0.00006 0.00142 0.00144 -0.00046 -0.00047 -0.00009 -0.00014 0.00011 0.00005 0.00024 0.00031 0.00046 0.00043 -0.00038 -0.00034 -0.00001 -0.00006 -0.00002 0.00012 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00009 0.00009 -0.00005 0.00021 0.00001 -0.00003 -0.00007 0.00009 -0.00016 0.00012 -0.00009 0.00004 -0.00001 0.00001 0.00000 -0.00003 -0.00017 -0.00003 0.00016 -0.00004 0.00014 -0.00001 0.00009 -0.00001 -0.00003 -0.00006 0.00001 0.00004 -0.00005 0.00014 0.00002 0.00001 -0.00016 0.00011 -0.00019 0.00008 0.00017 -0.00007 -0.00009 0.00000 -0.00005 0.00004 0.00018 0.00032 -0.00005 -0.00000 0.00006 -0.00008 0.00011 0.00001 0.00002 0.00002 -0.00004 0.00005 0.00009 -0.00014 0.00002 0.00004 -0.00006 0.00030 0.00028 0.00021 0.00024 0.00023 0.00016 0.00021 0.00020 0.00013 0.00014 0.00014 0.00002 0.00002 0.00021 0.00021 0.00014 -0.00001 0.00018 0.00003 0.00006 -0.00009 -0.00022 -0.00002 -0.00028 -0.00008 -0.00007 0.00013 0.00028 0.00028 0.00013 0.00013 0.00020 0.00020 -0.00028 -0.00025 -0.00026 -0.00026 -0.00075 -0.00075 0.00071 0.00048 0.00070 0.00047 -0.00102 -0.00086 0.00009 -0.00006 0.00142 0.00144 -0.00046 -0.00047 -0.00009 -0.00014 0.00011 0.00005 0.00024 0.00031 0.00046 0.00043 -0.00038 -0.00034 2.89281 2.98514 3.03458 2.87755 2.06947 2.06766 2.06785 2.07370 2.06286 2.06783 2.92768 2.62689 2.53093 2.51311 2.80127 2.55683 2.57122 2.58209 2.61911 2.76026 2.53630 2.63554 2.60979 2.23079 2.22357 2.22874 2.01511 1.93312 1.88801 1.85931 1.71784 2.04596 1.90370 1.95035 1.94906 1.87947 1.87719 1.90134 1.87350 1.86392 1.93749 1.89894 1.91346 1.97319 1.92408 2.13624 2.21008 2.21405 2.05441 2.01464 2.17994 1.99105 2.10782 2.24885 2.55473 2.16460 1.89105 2.22487 1.92221 2.08047 2.22685 2.11226 2.10130 2.06963 1.94040 2.09216 2.25030 2.08399 2.09261 2.10643 1.15164 -0.92438 -3.05913 -0.96304 -3.03906 1.10937 3.05566 0.97964 -1.15512 1.78343 -1.51891 -2.34566 0.63519 -0.22053 2.76032 -1.39027 1.65116 2.68858 -0.55319 0.78722 -2.45454 1.31217 -1.90262 -2.86971 0.19869 -0.88775 2.18065 1.85590 -1.27114 -0.21106 2.94508 -2.33306 0.82308 0.16384 -2.80855 -0.32271 2.63066 -2.66216 0.46516 -2.92239 0.30678 0.23210 -2.82192 -0.02286 -3.05799 0.23499 -3.00220 -0.34741 2.79266 -0.19942 2.94366 -0.12776 3.03879 2.93739 -0.17925 -0.02478 3.08899 -0.10834 3.05205 0.14470 -3.01584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.002461 0.000500 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.260383e-08 6-31G(d) (6D, 7F) 24 24 24 1.00e+00 60 F 0.000000 1.530813 0.000000 2.153688 1.095114 0.000000 2.186645 1.094148 1.767634 0.000000 2.185883 1.094259 1.766270 1.780933 0.000000 4.023018 4.536859 5.609374 4.564333 4.313512 0.000000 4.466806 5.251619 6.292828 5.298556 5.167455 1.097362 0.000000 4.797007 5.161076 6.215358 5.253153 4.723703 1.091620 1.763499 0.000000 4.257576 4.553718 5.647262 4.318512 4.415770 1.094243 1.759432 1.777327 0.000000 1.579701 2.630186 2.914882 2.856706 3.576650 4.894865 5.087644 5.838893 4.983569 0.000000 2.653576 3.273844 4.283322 3.587471 3.062611 1.549265 2.196153 2.174463 2.219434 3.784714 0.000000 1.605840 2.581763 2.755704 3.549805 2.863639 4.812351 5.160953 5.406051 5.335385 2.552839 3.295527 0.000000 2.625959 3.354544 3.627844 4.369573 3.186201 4.720317 5.101058 5.064423 5.440327 3.814615 3.231915 1.353010 0.000000 2.919991 3.394014 4.235206 4.017427 2.888242 2.576814 3.209809 2.722720 3.365937 4.321002 1.329909 2.957858 2.395803 0.000000 1.522672 2.473088 3.425585 2.701828 2.783344 2.594835 2.984175 3.494743 2.837749 2.349263 1.482259 2.670940 3.226130 2.378882 0.000000 2.438646 3.429665 3.976320 3.304328 4.293268 4.439027 4.460681 5.491961 4.362020 1.390136 3.733681 3.635591 4.723818 4.636308 2.313275 0.000000 2.560630 3.429612 3.289638 3.771075 4.404171 6.172360 6.316018 7.089213 6.314895 1.339261 4.980141 2.903703 4.239359 5.320867 3.614140 2.438730 0.000000 2.492633 3.344886 3.106169 4.252080 3.843729 6.076165 6.333609 6.729011 6.549501 2.729270 4.596075 1.360649 2.359129 4.310115 3.760639 4.007929 2.396598 0.000000 3.139038 3.631463 4.170147 4.522711 3.116830 3.932186 4.438122 4.032382 4.737587 4.550451 2.599680 2.452877 1.366420 1.385928 3.206458 5.201708 5.258452 3.663902 0.000000 4.277872 4.584313 5.034761 5.481266 3.897376 4.656592 5.181778 4.497660 5.507773 5.708951 3.530702 3.474447 2.211986 2.209039 4.338751 6.381119 6.351770 4.544812 1.180486 0.000000 2.419250 3.376886 4.220033 3.240944 3.961445 3.122488 3.163381 4.192740 3.052802 2.240175 2.639208 3.689342 4.474276 3.753222 1.460753 1.342089 3.511595 4.464748 4.602200 5.743125 0.000000 3.527726 4.362152 5.281324 4.089460 4.813463 2.818157 2.630945 3.899627 2.565980 3.388439 2.959122 4.745660 5.368137 4.238568 2.286968 2.273940 4.616231 5.585720 5.285625 6.356463 1.176661 0.000000 2.897625 3.700398 3.326395 4.357390 4.489450 6.704292 6.893812 7.498136 7.018035 2.358213 5.330363 2.459882 3.667567 5.327370 4.187198 3.635036 1.394716 1.381018 4.902141 5.861652 4.478946 5.619353 0.000000 4.055573 4.706645 4.148384 5.335708 5.485674 7.880702 8.048014 8.667441 8.192747 3.426514 6.500311 3.503376 4.583894 6.435200 5.364929 4.634165 2.230681 2.227316 5.887576 6.756776 5.589044 6.713241 1.179394 0.000000 0.9618837 0.6298043 0.4375606 1 -720.240192282 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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=477931532. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.32D-14 1.33D-09 XBig12= 4.51D+01 1.66D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.32D-14 1.33D-09 XBig12= 3.50D+00 2.61D-01. 72 vectors produced by pass 2 Test12= 1.32D-14 1.33D-09 XBig12= 4.01D-02 1.95D-02. 72 vectors produced by pass 3 Test12= 1.32D-14 1.33D-09 XBig12= 3.68D-04 2.28D-03. 72 vectors produced by pass 4 Test12= 1.32D-14 1.33D-09 XBig12= 2.24D-06 1.31D-04. 72 vectors produced by pass 5 Test12= 1.32D-14 1.33D-09 XBig12= 7.80D-09 8.63D-06. 49 vectors produced by pass 6 Test12= 1.32D-14 1.33D-09 XBig12= 2.46D-11 4.12D-07. 3 vectors produced by pass 7 Test12= 1.32D-14 1.33D-09 XBig12= 7.22D-14 4.16D-08. 2 vectors produced by pass 8 Test12= 1.32D-14 1.33D-09 XBig12= 2.67D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 486 with 75 vectors. Isotropic polarizability for W= 0.000000 98.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4466S 2025-12-22T15:00:26.000 -19.82375 -10.78141 -10.72903 -10.68074 -7.31799 -7.31573 -7.29238 -7.29048 -7.28040 -7.26917 -1.43459 -1.35812 -1.35233 -1.33668 -1.31809 -1.29669 -1.05702 -0.96712 -0.92181 -0.90669 -0.86791 -0.85722 -0.83839 -0.81174 -0.78523 -0.76996 -0.75487 -0.71638 -0.69817 -0.69585 -0.68592 -0.67307 -0.66121 -0.64661 -0.64335 -0.63709 -0.62725 -0.62162 -0.61013 -0.60818 -0.60506 -0.59674 -0.58676 -0.57647 -0.56371 -0.55562 -0.52419 -0.17600 -0.14159 -0.13897 -0.08648 -0.08254 -0.06751 -0.04777 -0.03903 -0.00987 0.01807 0.02308 0.03714 0.04155 0.05417 0.05650 0.06856 0.07971 0.09101 0.09394 0.11034 0.11225 0.12356 0.14244 0.14440 0.16339 0.18150 0.19905 0.21126 0.22190 0.23690 0.25780 0.27713 0.28124 0.29521 0.30690 0.32348 0.32557 0.33523 0.33740 0.35445 0.35878 0.36572 0.37697 0.38865 0.39799 0.40123 0.43643 0.44760 0.46475 0.46995 0.49192 0.50620 0.53438 0.56052 0.58097 0.59445 0.60038 0.61151 0.62696 0.63651 0.66363 0.67230 0.68990 0.73242 0.75114 0.77963 0.78584 0.80834 0.81076 0.82628 0.83162 0.84331 0.86578 0.87807 0.88994 0.90131 0.91273 0.94541 0.94804 0.95383 0.96131 0.98438 1.02143 1.03587 1.04468 1.04784 1.06441 1.08652 1.09365 1.11049 1.13523 1.14813 1.16026 1.17542 1.18699 1.19623 1.22833 1.22906 1.25481 1.25825 1.27822 1.30891 1.31741 1.33518 1.34845 1.35768 1.37321 1.38694 1.41341 1.42911 1.44877 1.45461 1.47560 1.49123 1.50637 1.52731 1.55602 1.56686 1.57055 1.58339 1.60051 1.61702 1.63854 1.65337 1.68815 1.70006 1.71193 1.73385 1.77398 1.78017 1.79547 1.80809 1.83448 1.84005 1.85562 1.89275 1.89611 1.92570 1.94497 1.99622 2.00833 2.03120 2.05075 2.07373 2.07764 2.09664 2.13263 2.16426 2.18514 2.21957 2.23811 2.25333 2.27094 2.28321 2.30549 2.31573 2.33855 2.37192 2.43021 2.44577 2.49411 2.50621 2.53261 2.58437 2.60475 2.64525 2.69303 2.74385 2.79828 2.81678 2.84295 2.86906 2.90576 3.01203 3.09488 3.22066 3.37553 3.40287 3.41712 3.47406 3.53694 3.62407 3.92149 3.99754 3.99808 4.07243 4.16619 4.19330 4.21232 4.28642 4.51602 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 C C H H H C H H H B B B O O O O O O B H B H B H -0.092061 -0.539675 0.234737 0.220473 0.216082 -0.700058 0.227113 0.244305 0.217129 0.555004 0.632386 0.584785 -0.345002 -0.368369 -0.505032 -0.355067 -0.360308 -0.377759 0.422952 0.039878 0.474441 0.098617 0.432084 0.043342 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 11 12 13 14 15 16 17 18 19 21 23 C C C B B B O O O O O O B B B -0.092061 0.131618 -0.011511 0.555004 0.632386 0.584785 -0.345002 -0.368369 -0.505032 -0.355067 -0.360308 -0.377759 0.462830 0.573059 0.475427 1.00000 101.438 -0.893 112.950 -3.267 -17.702 80.616 116.248 -0.817 119.841 -2.986 -12.492 95.696 -4.1195 -2.4984 -0.0006 0.0010 0.0011 7.4290 43.2789 95.3278 109.1632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2614 95.3274 109.1624 128.9305 149.7922 161.3113 177.4228 201.8834 228.4452 245.5152 250.8328 276.4931 290.6805 347.0139 391.8888 407.1758 431.3543 491.3227 505.1422 521.7763 600.1889 629.5767 649.0279 678.1416 723.0449 772.1977 813.6806 865.4689 884.6743 904.3765 913.1053 914.6599 920.7871 976.7859 1011.4100 1050.5579 1062.0353 1076.0480 1093.5984 1106.3529 1137.7253 1177.1978 1197.9771 1249.5344 1293.9581 1323.7544 1370.5586 1389.0745 1400.2050 1434.0899 1450.3691 1477.2086 1491.1862 1505.5090 1527.7339 1538.8012 1571.4092 2824.7433 2836.7026 2863.5319 3084.5795 3085.1345 3152.5376 3165.1988 3169.6178 3195.8102 3.6710 5.7021 4.3037 1.3124 3.7088 3.1249 3.7109 3.2053 2.6201 1.2258 2.4693 3.0686 4.1821 6.7518 8.8673 3.9656 4.4778 2.8883 6.9794 6.7808 6.7699 8.0625 9.2645 8.0762 7.3088 3.8154 2.6342 3.2162 1.6456 2.3673 1.7105 1.7165 2.0347 2.9681 2.6611 1.5116 3.1872 3.0754 1.5022 2.4267 2.5260 1.9116 3.4860 7.3672 5.7080 4.7182 2.3828 2.8462 4.9279 1.2540 4.2668 1.1612 1.0622 1.0945 1.2090 4.2667 7.0202 1.0999 1.1018 1.1086 1.0346 1.0431 1.0944 1.1023 1.1061 1.1009 0.0040 0.0305 0.0302 0.0129 0.0490 0.0479 0.0688 0.0770 0.0806 0.0435 0.0915 0.1382 0.2082 0.4790 0.8024 0.3874 0.4909 0.4108 1.0493 1.0877 1.4368 1.8829 2.2993 2.1883 2.2513 1.3404 1.0276 1.4194 0.7588 1.1408 0.8402 0.8461 1.0164 1.6685 1.6039 0.9829 2.1181 2.0980 1.0585 1.7501 1.9264 1.5608 2.9476 6.7772 5.6308 4.8712 2.6372 3.2357 5.6924 1.5195 5.2882 1.4930 1.3916 1.4616 1.6625 5.9527 10.2135 5.1706 5.2236 5.3558 5.8000 5.8494 6.4084 6.5068 6.5474 6.6246 0.0974 0.1433 0.0610 0.2431 2.1969 1.4418 0.1133 4.1926 2.8632 0.5440 3.6176 2.8116 1.2349 0.6615 3.7440 4.3345 3.8789 14.9259 5.3388 14.4381 20.7257 53.6146 16.4741 18.9747 27.7339 0.4715 3.9390 8.7166 12.4794 35.0875 0.7054 82.6091 92.3284 89.8726 74.5162 18.6575 40.3610 120.9282 66.3117 29.5300 120.1800 64.2739 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