Gaussian 16 GINC-EXP-13-50 CLIN7 Title CardRequired ES64L-G16RevC.01 13-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 38 38 235 (6D, 7F) 6-31G(d,p) 75 75 75 75 75 75 75 C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] RmPW1PW91 6-31G(d,p) FOpt # opt=(maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 120.107 1 1 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7204,.0734,.5795;2.8659,.696,-.2448;2.1377,-1.2814,1.1446;.5024,.0625,-.3089;-.1271,1.3843,-.7224;-1.6415,1.1533,-.774;-1.8789,-.0154,.1328;-.8532,-.9329,.1515;-3.0732,-.0955,.9933;.0772,-1.0735,-1.0816;2.6322,1.7028,-.5966;3.1108,.0734,-1.1075;3.7557,.7657,.3847;2.9992,-1.1463,1.7988;2.4446,-1.9781,.3594;1.3543,-1.7486,1.7448;.2899,1.7127,-1.6784;.1035,2.153,.0185;-2.011,.8974,-1.7784;-2.2093,2.0317,-.4628;-.7928,-1.7107,.9012;-3.1059,.7688,1.6682;-3.1283,-1.0162,1.5727;-3.9684,-.0067,.365;-.4145,-.9142,-2.0376;.6561,-1.9881,-1.0178;1.5019,.7505,1.4147; g16 Output=/home/clin7/P02/QM/mono/D-J/CL_P02_mono_IRCJ.log nprocshared=32 mem=64GB # opt=(maxstep=5,notrust) freq 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 Title Card Required 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 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 8 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5425 1.5261 1.5076 1.0971 1.0918 1.0917 1.0922 1.0901 1.0936 1.0919 1.5214 1.7437 1.4383 1.5327 1.0935 1.0922 1.4982 1.1003 1.0912 1.3763 1.4742 1.5511 1.082 1.0971 1.0892 1.0973 1.0867 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 4 4 7 7 10 7 7 7 22 22 23 4 4 8 8 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 8 10 8 10 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 7 21 10 21 21 22 23 24 23 24 24 25 26 25 26 26 110.6781 106.7359 107.7898 115.6403 108.6947 106.9873 112.6725 111.0178 108.8329 108.6178 107.5342 108.0038 109.1669 112.1132 112.7748 106.743 106.8672 108.8687 119.2255 118.4659 124.1369 104.2426 114.6993 106.6819 109.9194 109.8557 113.1216 109.7254 107.5304 104.7026 113.4251 112.5327 108.53 111.889 105.8299 114.2117 121.6067 124.031 101.2613 123.363 119.7812 122.0164 116.887 109.9009 113.4117 108.8019 109.7072 105.3211 109.3762 119.3827 118.4783 114.4931 110.4827 114.6429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 2 3 3 3 27 27 27 1 1 1 8 8 8 10 10 10 1 1 5 5 1 1 5 5 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 6 9 9 9 6 6 6 8 8 8 7 7 21 21 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 8 10 5 8 10 5 8 10 6 17 18 6 17 18 6 17 18 7 21 7 21 25 26 25 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 4 10 21 4 10 21 22 23 24 22 23 24 25 26 25 26 -175.3016 62.6148 -56.1283 58.0811 -64.0024 177.2545 -56.5571 -178.6406 62.6163 60.7281 -57.3345 179.3541 -177.7672 64.1702 -59.1411 -57.4664 -175.529 61.1596 -66.7983 164.5915 96.4952 169.6051 40.9948 -27.1015 48.3811 -80.2291 -148.3255 -144.3091 92.6924 -25.4387 -9.44 -132.4385 109.4304 50.8737 -72.1248 169.7441 126.4481 -14.6607 -8.8382 -149.947 -147.3912 0.8028 16.5789 164.7729 23.5207 -94.6276 145.2662 144.4971 26.3489 -93.7574 -95.4346 146.4172 26.3109 -32.9327 142.7769 88.4954 -95.795 -155.0996 20.6101 25.3384 -26.3716 167.1358 -150.2523 158.0377 -8.4549 -58.7093 178.0917 56.1317 116.5681 -6.6308 -128.5908 -34.2585 -165.5046 132.9123 1.6661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 399 235 559.1182184731 27 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00260 0.00407 0.00598 0.01099 0.01451 0.01551 0.02035 0.02253 0.03483 0.03578 0.03714 0.04297 0.04375 0.04553 0.04788 0.05235 0.05252 0.05386 0.05485 0.05662 0.05697 0.05750 0.07069 0.07428 0.07614 0.07799 0.08554 0.08968 0.10301 0.10791 0.11551 0.14517 0.15840 0.15912 0.15967 0.16000 0.16000 0.16000 0.16003 0.16012 0.16219 0.16873 0.17843 0.18348 0.19904 0.20967 0.22609 0.24772 0.28069 0.28306 0.28673 0.30613 0.31463 0.31962 0.33617 0.33676 0.33955 0.33988 0.34080 0.34328 0.34430 0.34557 0.34576 0.34605 0.34616 0.34677 0.34702 0.34879 0.35189 0.35239 0.35437 0.35680 0.36399 0.47003 -3.74269156e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.91439 2.88243 2.85038 2.07208 2.06295 2.06537 2.06293 2.06227 2.06604 2.06479 2.87470 3.29422 2.71847 2.89637 2.06636 2.06405 2.83058 2.07788 2.06228 2.60054 2.78611 2.93174 2.04460 2.07203 2.05727 2.07348 2.05339 2.04894 1.93084 1.86691 1.87856 2.01518 1.89990 1.86707 1.96737 1.93872 1.89955 1.89534 1.87634 1.88375 1.90507 1.95529 1.96894 1.86560 1.86515 1.89882 2.08121 2.06267 2.16760 1.81856 2.00248 1.86131 1.91915 1.91642 1.97568 1.91494 1.87638 1.82629 1.97893 1.96419 1.89536 1.95333 1.84719 1.99196 2.12201 2.16647 1.76790 2.15117 2.08974 2.13020 2.04045 1.91842 1.97917 1.89897 1.91459 1.83850 1.90882 2.08408 2.06758 1.99764 1.92848 2.00125 -3.05476 1.09676 -0.97483 1.02023 -1.11144 3.10016 -0.98100 -3.11266 1.09894 1.07186 -0.99087 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2.06405 2.83058 2.07788 2.06228 2.60055 2.78611 2.93183 2.04460 2.07203 2.05727 2.07348 2.05338 2.04894 1.93080 1.86689 1.87855 2.01520 1.89993 1.86710 1.96736 1.93872 1.89956 1.89533 1.87633 1.88376 1.90504 1.95528 1.96896 1.86562 1.86516 1.89881 2.08122 2.06267 2.16753 1.81857 2.00253 1.86129 1.91919 1.91639 1.97567 1.91495 1.87638 1.82629 1.97892 1.96422 1.89534 1.95333 1.84719 1.99195 2.12202 2.16646 1.76792 2.15121 2.08970 2.13022 2.04045 1.91841 1.97917 1.89899 1.91457 1.83848 1.90883 2.08412 2.06756 1.99761 1.92848 2.00127 -3.05474 1.09679 -0.97481 1.02028 -1.11137 3.10021 -0.98097 -3.11262 1.09896 1.07207 -0.99065 -3.14050 -3.08814 1.13232 -1.01753 -0.98868 -3.05141 1.08193 -1.10894 2.93614 1.74939 3.01727 0.77917 -0.40758 0.90000 -1.33810 -2.52485 -2.51727 1.61755 -0.44362 -0.17113 -2.31949 1.90252 0.88170 -1.26667 2.95534 2.20508 -0.25739 -0.15133 -2.61379 -2.58035 0.00737 0.28941 2.87713 0.41812 -1.64424 2.54296 2.53083 0.46846 -1.62752 -1.65646 2.56436 0.46837 -0.58051 2.48452 1.53793 -1.68023 -2.71247 0.35255 0.44399 -0.45937 2.91720 -2.61880 2.76102 -0.14560 -1.02567 3.10748 0.97919 2.03149 -0.11854 -2.24683 -0.59648 -2.88726 2.32198 0.03120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000415 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.283120e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 8 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5422 1.5253 1.5084 1.0965 1.0917 1.0929 1.0917 1.0913 1.0933 1.0926 1.5212 1.7432 1.4386 1.5327 1.0935 1.0922 1.4979 1.0996 1.0913 1.3761 1.4743 1.5514 1.082 1.0965 1.0887 1.0972 1.0866 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 4 4 7 7 10 7 7 7 22 22 23 4 4 8 8 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 8 10 8 10 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 7 21 10 21 21 22 23 24 23 24 24 25 26 25 26 26 110.6291 106.9658 107.6335 115.4613 108.8565 106.9751 112.7219 111.0804 108.8361 108.595 107.5062 107.9309 109.1527 112.0297 112.8121 106.8908 106.8651 108.7943 119.2447 118.1823 124.1946 104.1955 114.7335 106.645 109.9595 109.8026 113.1979 109.7178 107.5086 104.6384 113.3844 112.5401 108.5963 111.9176 105.8363 114.1306 121.5821 124.1295 101.2933 123.2528 119.7332 122.0516 116.9093 109.9171 113.3982 108.8028 109.6977 105.3382 109.3672 119.4089 118.4635 114.4566 110.4938 114.663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 2 3 3 3 27 27 27 1 1 1 8 8 8 10 10 10 1 1 5 5 1 1 5 5 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 6 9 9 9 6 6 6 8 8 8 7 7 21 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 8 10 5 8 10 5 8 10 6 17 18 6 17 18 6 17 18 7 21 7 21 25 26 25 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 4 10 21 4 10 21 22 23 24 22 23 24 25 26 25 -175.0249 62.8395 -55.8536 58.455 -63.6805 177.6263 -56.2069 -178.3424 62.9644 61.413 -56.7727 -179.9498 -176.947 64.8674 -58.3097 -56.6608 -174.8464 61.9765 -63.5401 168.2276 100.234 172.8708 44.6384 -23.3552 51.5641 -76.6683 -144.6619 -144.2216 92.6864 -25.4102 -9.7987 -132.8908 109.0127 50.5204 -72.5717 169.3318 126.3333 -14.7501 -8.6773 -149.7608 -147.8432 0.4181 16.5856 164.8469 23.9532 -94.2135 145.6961 145.0007 26.8341 -93.2563 -94.9135 146.9198 26.8294 -33.2627 142.351 88.1161 -96.2701 -155.4136 20.2002 25.4442 -26.3142 167.1425 -150.0414 158.2002 -8.3432 -58.7608 178.0501 56.11 116.4023 -6.7868 -128.7269 -34.1772 -165.4295 133.044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7204,.0734,.5795;2.8659,.696,-.2448;2.1377,-1.2814,1.1446;.5024,.0625,-.3089;-.1271,1.3843,-.7224;-1.6415,1.1533,-.774;-1.8789,-.0154,.1328;-.8532,-.9329,.1515;-3.0732,-.0955,.9933;.0772,-1.0735,-1.0816;2.6322,1.7028,-.5966;3.1108,.0734,-1.1075;3.7557,.7657,.3847;2.9992,-1.1463,1.7988;2.4446,-1.9781,.3594;1.3543,-1.7486,1.7448;.2899,1.7126,-1.6784;.1035,2.153,.0185;-2.011,.8974,-1.7784;-2.2093,2.0317,-.4628;-.7928,-1.7107,.9012;-3.1059,.7688,1.6682;-3.1283,-1.0162,1.5727;-3.9684,-.0067,.365;-.4145,-.9142,-2.0376;.6561,-1.9881,-1.0178;1.5019,.7505,1.4147; 0.000000 1.542512 0.000000 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.153254 -0.402320 -0.419375 0.041185 -0.248276 -0.359019 0.236500 -0.225020 -0.465177 -0.228591 0.158321 0.160796 0.183081 0.183147 0.156208 0.145105 0.200607 0.190909 0.214649 0.208437 0.206460 0.213390 0.195753 0.217040 0.201642 0.216345 0.171454 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9185 0.0627 0.2365 2.9288 -36.8758 -51.6663 -54.4610 0.3209 -1.3744 0.1112 10.7919 -3.9986 -6.7933 0.3209 -1.3744 0.1112 30.3296 -0.0203 4.1422 5.2900 -4.2361 -12.9787 2.1082 1.4392 -0.5169 3.4547 -1176.8755 -453.4915 -222.5907 -8.5578 -7.2914 -3.5705 2.1079 -8.0321 -0.8345 -289.5533 -251.9659 -116.9891 8.7930 -3.0916 7.4156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -390.9656132 6.968E-9 4.714E-6 7.8506461,-3.4808009,-4.3698451,-1.671827,-0.5824311,-0.9560103 C01 [X(C10H17)] -1.1451818 0.0617115 -0.1116144 -0.000008979 -0.000007147 0.000008624 0.000004016 0.000000273 0.000003993 0.000000106 -0.000001295 -0.000005856 -0.000018229 0.000005376 -0.000003601 0.000007890 -0.000005880 0.000000477 0.000000867 -0.000002166 -0.000000771 -0.000004144 0.000002587 -0.000004370 0.000001529 0.000005345 0.000018434 -0.000001683 -0.000003300 -0.000002671 0.000016766 0.000002380 -0.000013278 -0.000000085 -0.000000034 0.000000362 0.000000868 -0.000002262 -0.000003872 -0.000000856 0.000000822 -0.000000434 0.000002678 0.000004366 0.000003948 -0.000001533 -0.000000133 0.000000487 -0.000001646 -0.000000444 -0.000001152 -0.000000457 0.000002196 0.000000188 0.000002198 -0.000001442 0.000000944 0.000000899 -0.000000496 0.000001319 -0.000000817 -0.000000542 -0.000000851 -0.000002434 0.000000205 -0.000002079 -0.000000672 -0.000001241 -0.000000233 -0.000000214 0.000001949 -0.000001116 0.000000470 0.000002216 0.000000558 -0.000001286 -0.000000870 0.000001679 0.000001396 -0.000000070 0.000002832 0.000003351 -0.000000395 -0.000003560 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7152,.0576,.5841;2.8491,.7383,-.2092;2.1644,-1.3052,1.1015;.5,.0436,-.3093;-.1203,1.3639,-.7411;-1.6357,1.1407,-.7933;-1.8815,-.008,.136;-.8627,-.9325,.1695;-3.0741,-.0597,1.0012;.064,-1.1013,-1.0633;2.5947,1.7528,-.522;3.1131,.1561,-1.0957;3.7343,.8029,.4263;3.0117,-1.1705,1.7759;2.5024,-1.9595,.2935;1.3859,-1.8203,1.6694;.302,1.679,-1.6992;.113,2.1394,-.0082;-2.0024,.8674,-1.7933;-2.1996,2.0284,-.5018;-.8058,-1.6969,.9331;-3.0961,.8166,1.6598;-3.1367,-.9685,1.5974;-3.9702,.0262,.3738;-.4291,-.9537,-2.0203;.6355,-2.0194,-.9857;1.4762,.7003,1.4397; Gaussian 16 GINC-EXP-13-50 CLIN7 Title Card Required 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;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7152,.0576,.5841;2.8491,.7383,-.2092;2.1644,-1.3052,1.1015;.5,.0436,-.3093;-.1203,1.3639,-.7411;-1.6357,1.1407,-.7933;-1.8815,-.008,.136;-.8627,-.9325,.1695;-3.0741,-.0597,1.0012;.064,-1.1013,-1.0633;2.5947,1.7528,-.522;3.1131,.1561,-1.0957;3.7343,.8029,.4263;3.0117,-1.1705,1.7759;2.5024,-1.9595,.2935;1.386,-1.8203,1.6694;.302,1.679,-1.6992;.113,2.1394,-.0082;-2.0024,.8674,-1.7933;-2.1996,2.0284,-.5018;-.8058,-1.6969,.9331;-3.0961,.8166,1.6598;-3.1367,-.9685,1.5974;-3.9702,.0262,.3738;-.4291,-.9537,-2.0203;.6355,-2.0194,-.9857;1.4762,.7003,1.4397; Title Card Required 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 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 8 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5422 1.5253 1.5084 1.0965 1.0917 1.0929 1.0917 1.0913 1.0933 1.0926 1.5212 1.7432 1.4386 1.5327 1.0935 1.0922 1.4979 1.0996 1.0913 1.3761 1.4743 1.5514 1.082 1.0965 1.0887 1.0972 1.0866 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 4 4 7 7 10 7 7 7 22 22 23 4 4 8 8 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 8 10 8 10 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 7 21 10 21 21 22 23 24 23 24 24 25 26 25 26 26 110.6291 106.9658 107.6335 115.4613 108.8565 106.9751 112.7219 111.0804 108.8361 108.595 107.5062 107.9309 109.1527 112.0297 112.8121 106.8908 106.8651 108.7943 119.2447 118.1823 124.1946 104.1955 114.7335 106.645 109.9595 109.8026 113.1979 109.7178 107.5086 104.6384 113.3844 112.5401 108.5963 111.9176 105.8363 114.1306 121.5821 124.1295 101.2933 123.2528 119.7332 122.0516 116.9093 109.9171 113.3982 108.8028 109.6977 105.3382 109.3672 119.4089 118.4635 114.4566 110.4938 114.663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 2 3 3 3 27 27 27 1 1 1 8 8 8 10 10 10 1 1 5 5 1 1 5 5 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 6 9 9 9 6 6 6 8 8 8 7 7 21 21 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 8 10 5 8 10 5 8 10 6 17 18 6 17 18 6 17 18 7 21 7 21 25 26 25 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 4 10 21 4 10 21 22 23 24 22 23 24 25 26 25 26 -175.0249 62.8395 -55.8536 58.455 -63.6805 177.6263 -56.2069 -178.3424 62.9644 61.413 -56.7727 -179.9498 -176.947 64.8674 -58.3097 -56.6608 -174.8464 61.9765 -63.5401 168.2276 100.234 172.8708 44.6384 -23.3552 51.5641 -76.6683 -144.6619 -144.2216 92.6864 -25.4102 -9.7987 -132.8908 109.0127 50.5204 -72.5717 169.3318 126.3333 -14.7501 -8.6773 -149.7608 -147.8432 0.4181 16.5856 164.8469 23.9532 -94.2135 145.6961 145.0007 26.8341 -93.2563 -94.9135 146.9198 26.8294 -33.2627 142.351 88.1161 -96.2701 -155.4136 20.2002 25.4442 -26.3142 167.1425 -150.0414 158.2002 -8.3432 -58.7608 178.0501 56.11 116.4023 -6.7868 -128.7269 -34.1772 -165.4295 133.044 1.7918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00121 0.00192 0.00251 0.00284 0.00335 0.00413 0.01172 0.01512 0.01643 0.02051 0.02969 0.03238 0.03492 0.03726 0.03900 0.03992 0.04081 0.04408 0.04425 0.04545 0.04611 0.04786 0.04938 0.05039 0.05182 0.05508 0.06302 0.06481 0.06834 0.07008 0.07990 0.09319 0.09785 0.12036 0.12338 0.12455 0.12878 0.12990 0.13603 0.13839 0.14170 0.14659 0.15179 0.16093 0.17673 0.18156 0.18608 0.19119 0.21931 0.24470 0.26878 0.28564 0.29415 0.29750 0.31913 0.33192 0.33445 0.33528 0.34040 0.34306 0.34565 0.34655 0.34843 0.34906 0.35013 0.35086 0.35109 0.35269 0.35429 0.35459 0.36007 0.36206 0.37111 0.37540 0.47481 Angle between quadratic step and forces= 70.95 degrees. 1 2 0.00028228 0.00000009 0.00000006 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 R28 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 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.91439 2.88243 2.85038 2.07208 2.06295 2.06537 2.06293 2.06227 2.06604 2.06479 2.87470 3.29422 2.71847 2.89637 2.06636 2.06405 2.83058 2.07788 2.06228 2.60054 2.78611 2.93174 2.04460 2.07203 2.05727 2.07348 2.05339 2.04894 1.93084 1.86691 1.87856 2.01518 1.89990 1.86707 1.96737 1.93872 1.89955 1.89534 1.87634 1.88375 1.90507 1.95529 1.96894 1.86560 1.86515 1.89882 2.08121 2.06267 2.16760 1.81856 2.00248 1.86131 1.91915 1.91642 1.97568 1.91494 1.87638 1.82629 1.97893 1.96419 1.89536 1.95333 1.84719 1.99196 2.12201 2.16647 1.76790 2.15117 2.08974 2.13020 2.04045 1.91842 1.97917 1.89897 1.91459 1.83850 1.90882 2.08408 2.06758 1.99764 1.92848 2.00125 -3.05476 1.09676 -0.97483 1.02023 -1.11144 3.10016 -0.98100 -3.11266 1.09894 1.07186 -0.99087 -3.14072 -3.08831 1.13215 -1.01770 -0.98892 -3.05165 1.08169 -1.10898 2.93613 1.74941 3.01716 0.77909 -0.40763 0.89996 -1.33811 -2.52483 -2.51714 1.61768 -0.44349 -0.17102 -2.31938 1.90263 0.88175 -1.26661 2.95540 2.20493 -0.25744 -0.15145 -2.61382 -2.58035 0.00730 0.28947 2.87712 0.41806 -1.64434 2.54288 2.53074 0.46834 -1.62763 -1.65655 2.56423 0.46826 -0.58054 2.48449 1.53792 -1.68023 -2.71248 0.35256 0.44409 -0.45927 2.91719 -2.61872 2.76111 -0.14562 -1.02557 3.10756 0.97930 2.03160 -0.11845 -2.24671 -0.59651 -2.88729 2.32206 0.03127 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00049 -0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00021 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00010 0.00003 0.00004 -0.00002 0.00007 -0.00003 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00004 -0.00003 -0.00002 -0.00003 -0.00006 0.00003 0.00003 0.00020 0.00009 -0.00011 0.00003 -0.00004 -0.00008 0.00001 0.00008 -0.00006 -0.00003 0.00008 0.00011 0.00001 -0.00003 -0.00007 0.00006 0.00003 0.00006 0.00004 0.00004 0.00007 0.00004 0.00002 0.00004 0.00002 0.00018 0.00017 0.00017 0.00017 0.00016 0.00016 0.00020 0.00020 0.00020 0.00006 0.00001 -0.00023 0.00009 0.00004 -0.00019 0.00007 0.00002 -0.00022 -0.00024 -0.00025 -0.00027 -0.00020 -0.00021 -0.00023 0.00004 0.00003 0.00001 0.00038 -0.00003 0.00035 -0.00006 0.00000 0.00039 -0.00028 0.00010 -0.00001 0.00001 0.00001 0.00005 0.00008 0.00007 0.00004 0.00006 0.00006 0.00035 0.00028 0.00035 0.00028 0.00029 0.00022 -0.00041 -0.00060 0.00003 -0.00033 -0.00053 0.00011 -0.00079 -0.00066 -0.00083 -0.00088 -0.00074 -0.00091 0.00039 0.00039 -0.00021 -0.00020 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00049 -0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00021 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00010 0.00003 0.00004 -0.00002 0.00007 -0.00003 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00004 -0.00003 -0.00002 -0.00003 -0.00006 0.00003 0.00003 0.00020 0.00009 -0.00011 0.00003 -0.00004 -0.00008 0.00001 0.00008 -0.00006 -0.00003 0.00008 0.00011 0.00001 -0.00003 -0.00007 0.00006 0.00003 0.00006 0.00004 0.00004 0.00007 0.00004 0.00002 0.00004 0.00002 0.00018 0.00017 0.00017 0.00017 0.00016 0.00016 0.00020 0.00020 0.00020 0.00006 0.00001 -0.00023 0.00009 0.00004 -0.00019 0.00007 0.00002 -0.00022 -0.00024 -0.00025 -0.00027 -0.00020 -0.00021 -0.00023 0.00004 0.00003 0.00001 0.00038 -0.00003 0.00035 -0.00006 0.00000 0.00039 -0.00028 0.00010 -0.00001 0.00001 0.00001 0.00005 0.00008 0.00007 0.00004 0.00006 0.00006 0.00035 0.00028 0.00035 0.00028 0.00029 0.00022 -0.00041 -0.00060 0.00003 -0.00033 -0.00053 0.00011 -0.00079 -0.00066 -0.00083 -0.00088 -0.00074 -0.00091 0.00039 0.00039 -0.00021 -0.00020 2.91439 2.88243 2.85042 2.07207 2.06295 2.06539 2.06292 2.06229 2.06604 2.06480 2.87469 3.29373 2.71842 2.89638 2.06636 2.06405 2.83055 2.07789 2.06229 2.60058 2.78610 2.93195 2.04459 2.07204 2.05727 2.07346 2.05337 2.04894 1.93080 1.86692 1.87855 2.01519 1.89991 1.86709 1.96736 1.93871 1.89958 1.89533 1.87633 1.88375 1.90504 1.95529 1.96896 1.86562 1.86516 1.89881 2.08120 2.06269 2.16751 1.81858 2.00252 1.86128 1.91922 1.91638 1.97566 1.91494 1.87637 1.82631 1.97894 1.96424 1.89533 1.95332 1.84717 1.99189 2.12203 2.16650 1.76810 2.15126 2.08963 2.13023 2.04041 1.91833 1.97918 1.89905 1.91453 1.83847 1.90890 2.08419 2.06759 1.99761 1.92841 2.00131 -3.05473 1.09682 -0.97479 1.02027 -1.11137 3.10021 -0.98098 -3.11262 1.09896 1.07203 -0.99070 -3.14054 -3.08814 1.13231 -1.01753 -0.98872 -3.05145 1.08189 -1.10893 2.93613 1.74918 3.01726 0.77913 -0.40782 0.90003 -1.33810 -2.52505 -2.51738 1.61743 -0.44376 -0.17122 -2.31959 1.90240 0.88179 -1.26658 2.95541 2.20531 -0.25747 -0.15109 -2.61388 -2.58035 0.00769 0.28919 2.87723 0.41805 -1.64432 2.54289 2.53080 0.46842 -1.62756 -1.65651 2.56430 0.46832 -0.58019 2.48477 1.53827 -1.67995 -2.71219 0.35278 0.44368 -0.45987 2.91722 -2.61905 2.76059 -0.14551 -1.02636 3.10690 0.97848 2.03073 -0.11919 -2.24762 -0.59612 -2.88690 2.32185 0.03107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001445 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.159990e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 8 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5422 1.5253 1.5084 1.0965 1.0917 1.0929 1.0917 1.0913 1.0933 1.0926 1.5212 1.7432 1.4386 1.5327 1.0935 1.0922 1.4979 1.0996 1.0913 1.3761 1.4743 1.5514 1.082 1.0965 1.0887 1.0972 1.0866 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 4 4 7 7 10 7 7 7 22 22 23 4 4 8 8 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 8 10 8 10 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 7 21 10 21 21 22 23 24 23 24 24 25 26 25 26 26 110.6291 106.9658 107.6335 115.4613 108.8565 106.9751 112.7219 111.0804 108.8361 108.595 107.5062 107.9309 109.1527 112.0297 112.8121 106.8908 106.8651 108.7943 119.2447 118.1823 124.1946 104.1955 114.7335 106.645 109.9595 109.8026 113.1979 109.7178 107.5086 104.6384 113.3844 112.5401 108.5963 111.9176 105.8363 114.1306 121.5821 124.1295 101.2933 123.2528 119.7332 122.0516 116.9093 109.9171 113.3982 108.8028 109.6977 105.3382 109.3672 119.4089 118.4635 114.4566 110.4938 114.663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 2 3 3 3 27 27 27 1 1 1 8 8 8 10 10 10 1 1 5 5 1 1 5 5 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 6 9 9 9 6 6 6 8 8 8 7 7 21 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 8 10 5 8 10 5 8 10 6 17 18 6 17 18 6 17 18 7 21 7 21 25 26 25 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 4 10 21 4 10 21 22 23 24 22 23 24 25 26 25 -175.0249 62.8395 -55.8536 58.455 -63.6805 177.6263 -56.2069 -178.3424 62.9644 61.413 -56.7727 -179.9498 -176.947 64.8674 -58.3097 -56.6608 -174.8464 61.9765 -63.5401 168.2276 100.234 172.8708 44.6384 -23.3552 51.5641 -76.6683 -144.6619 -144.2216 92.6864 -25.4102 -9.7987 -132.8908 109.0127 50.5204 -72.5717 169.3318 126.3333 -14.7501 -8.6773 -149.7608 -147.8432 0.4181 16.5856 164.8469 23.9532 -94.2135 145.6961 145.0007 26.8341 -93.2563 -94.9135 146.9198 26.8294 -33.2627 142.351 88.1161 -96.2701 -155.4136 20.2002 25.4442 -26.3142 167.1425 -150.0414 158.2002 -8.3432 -58.7608 178.0501 56.11 116.4023 -6.7868 -128.7269 -34.1772 -165.4295 133.044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 235 A 235 A 235 399 235 38 38 559.1361433126 27 27 27 1.00e+00 60 F 0.000000 1.542230 0.000000 1.525318 2.522428 0.000000 1.508357 2.451777 2.565133 0.000000 2.613664 3.080809 3.967158 1.521228 0.000000 3.781403 4.540583 4.900351 2.449286 1.532693 0.000000 3.625052 4.801524 4.357025 2.423261 2.398575 1.497879 0.000000 2.792419 4.088096 3.189141 1.743226 2.579458 2.413053 1.376149 0.000000 4.808908 6.098122 5.385488 3.808206 3.713165 2.594320 1.474347 2.518770 0.000000 2.604519 3.445423 3.023205 1.438554 2.492948 2.826365 2.533455 1.551411 3.898055 0.000000 2.206994 1.091667 3.488871 2.711955 2.751450 4.283113 4.854884 4.432024 6.143436 3.852772 0.000000 2.187588 1.092949 2.804129 2.731238 3.469741 4.859246 5.146845 4.311932 6.536509 3.298431 1.774035 0.000000 2.158081 1.091654 2.713770 3.402785 4.066380 5.517175 5.681468 4.920386 6.886948 4.395100 1.760797 1.766606 0.000000 2.147047 2.758805 1.091309 3.483011 4.750556 5.791514 5.289988 4.200981 6.234730 4.093338 3.741724 3.164908 2.497618 0.000000 2.184703 2.766135 1.093303 2.895803 4.358158 5.283608 4.801181 3.520466 5.933615 2.919484 3.802002 2.603649 3.027643 1.754876 0.000000 2.193810 3.495227 1.092642 2.859090 4.268232 4.895192 4.038747 2.845017 4.841326 3.119651 4.362412 3.812504 3.733819 1.754054 1.777331 0.000000 3.136792 3.097221 4.496398 2.155331 1.093473 2.205715 3.313860 3.415908 4.659819 2.861993 2.578349 3.253557 4.131159 5.247766 4.695889 4.976687 0.000000 2.692969 3.080597 4.159944 2.152428 1.092247 2.161430 2.934289 3.228059 4.001614 3.408529 2.563730 3.757273 3.884522 4.747842 4.754161 4.484908 1.762759 0.000000 4.486399 5.105178 5.519182 3.023627 2.212686 1.099569 2.122065 2.896695 3.133278 2.945862 4.851131 5.211584 6.151476 6.483310 5.713020 5.540227 2.444933 3.046192 0.000000 4.515381 5.219126 5.720786 3.356184 2.196011 1.091314 2.157534 3.317372 2.717372 3.903071 4.802277 5.664181 6.129814 6.525248 6.216476 5.690555 2.795347 2.367231 1.747839 0.000000 3.091160 4.537993 3.000613 2.505570 3.555405 3.423630 2.155160 1.081956 2.798285 2.257624 5.057791 4.786179 5.207531 3.944693 3.379641 2.315366 4.421853 4.055549 3.929418 4.228389 0.000000 4.988214 6.232606 5.699728 4.172165 3.862581 2.873286 2.115974 3.204532 1.096469 4.591303 6.166268 6.825246 6.940959 6.424035 6.396665 5.200241 4.855327 3.851027 3.622544 2.635271 3.477290 0.000000 5.061651 6.481263 5.334849 4.229076 4.472922 3.523799 2.152600 2.685412 1.088662 4.164275 6.689280 6.897652 7.191658 6.154299 5.872082 4.602695 5.449900 4.774647 4.019181 3.777033 2.530804 1.786647 0.000000 5.689357 6.881130 6.319422 4.522073 4.225421 2.837962 2.102486 3.258453 1.097239 4.428402 6.847037 7.235296 7.743753 7.221160 6.770791 5.811725 5.027995 4.613439 3.045666 2.812560 3.646269 1.744319 1.783642 0.000000 3.521871 4.109751 4.073742 2.187528 2.665132 2.710681 2.766465 2.232357 4.113966 1.086606 4.325958 3.825474 5.138711 5.128132 3.867687 4.202273 2.751127 3.729599 2.417192 3.785940 3.068665 4.877510 4.518713 4.385288 0.000000 2.818445 3.620480 2.683995 2.175271 3.475252 3.896374 3.411634 2.181817 4.642184 1.084254 4.275849 3.298998 4.422873 3.740763 2.263835 2.766255 3.781296 4.303996 3.992986 4.965547 2.421418 5.382112 4.691116 5.219700 1.827446 0.000000 1.096497 2.145998 2.147093 2.107886 2.782887 3.855382 3.670792 3.122437 4.634118 3.391913 2.491442 3.066590 2.477252 2.443599 3.072746 2.532672 3.491294 2.454741 4.751837 4.363946 3.348172 4.579051 4.907929 5.590444 4.282200 3.739759 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;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.695,-.1369,-.5607;-2.7564,.9523,-.3046;-2.2613,-1.5206,-.2587;-.4692,.2487,.2291;.2626,1.5368,-.1161;1.7559,1.2634,.0945;1.8921,-.2218,-.0447;.802,-.9313,.4046;3.0613,-.8315,-.7042;-.1133,-.3237,1.5;-2.4158,1.9488,-.5923;-3.0506,.9748,.7477;-3.6446,.7251,-.8971;-3.1068,-1.7138,-.921;-2.6364,-1.5956,.7655;-1.5369,-2.321,-.4278;-.116,2.3576,.4992;.0795,1.7978,-1.1608;2.1171,1.5568,1.0908;2.384,1.7988,-.6195;.6704,-1.9823,.1841;3.142,-.4654,-1.7347;3.0401,-1.9199,-.7021;3.9723,-.4843,-.2008;.4069,.2867,2.2332;-.758,-1.0864,1.922;-1.4203,-.0902,-1.6212; 2.3957400 0.9185289 0.7958287 1 -390.965613201 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=418457770. 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= 1.20D+02 7.89D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.91D-15 1.19D-09 XBig12= 1.25D+01 6.14D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 7.43D-02 5.57D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 1.76D-04 1.91D-03. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 2.15D-07 3.71D-05. 42 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 1.85D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 1.72D-13 3.24D-08. 1 vectors produced by pass 7 Test12= 8.91D-15 1.19D-09 XBig12= 1.88D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 451 with 84 vectors. Isotropic polarizability for W= 0.000000 103.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1711S 2026-02-13T03:03:10.000 -10.49306 -10.48007 -10.45404 -10.44297 -10.42768 -10.42068 -10.41314 -10.41223 -10.37303 -10.37168 -1.11104 -1.00688 -0.96230 -0.94823 -0.87075 -0.84682 -0.83269 -0.78425 -0.73836 -0.71524 -0.67952 -0.66198 -0.62479 -0.61904 -0.61063 -0.59720 -0.59077 -0.58235 -0.56517 -0.54875 -0.54243 -0.53383 -0.52517 -0.51362 -0.50018 -0.49301 -0.48544 -0.45640 -0.24653 -0.08704 -0.05930 -0.05011 -0.03276 -0.01754 -0.00555 -0.00505 0.00620 0.01512 0.02237 0.02954 0.03252 0.04220 0.04832 0.05668 0.06300 0.06509 0.06898 0.08058 0.08902 0.09458 0.12032 0.12271 0.13600 0.16081 0.17895 0.18726 0.22984 0.33242 0.34289 0.35053 0.37185 0.38323 0.38873 0.39171 0.41103 0.41481 0.44210 0.45727 0.47988 0.49496 0.50272 0.51251 0.53435 0.54521 0.55253 0.57232 0.58549 0.61353 0.61507 0.63470 0.65423 0.66981 0.68316 0.69085 0.69155 0.70586 0.70681 0.72588 0.74833 0.75332 0.75983 0.76737 0.77808 0.78982 0.80126 0.80882 0.81346 0.82201 0.84979 0.86480 0.87365 0.88886 0.89760 0.93876 0.97590 1.02001 1.04787 1.10295 1.14637 1.18336 1.21173 1.22417 1.30154 1.32634 1.33478 1.39995 1.42552 1.44651 1.45021 1.49905 1.52231 1.54709 1.56563 1.59009 1.59756 1.61170 1.63506 1.64715 1.66523 1.68662 1.70880 1.71118 1.75199 1.76726 1.79095 1.81032 1.82925 1.84617 1.86319 1.88180 1.92011 1.92434 1.93247 1.94397 1.94628 1.96104 1.97064 1.98382 1.98977 1.99873 2.01423 2.02725 2.03267 2.05486 2.07384 2.11384 2.13181 2.13905 2.16595 2.19681 2.19979 2.21624 2.24090 2.24170 2.25301 2.26966 2.28656 2.31414 2.32523 2.33874 2.36885 2.38317 2.40951 2.43788 2.46257 2.47937 2.48656 2.52596 2.55549 2.56871 2.58694 2.59818 2.61962 2.63621 2.64569 2.65872 2.67331 2.71450 2.72689 2.74787 2.75190 2.77416 2.77796 2.79296 2.82670 2.87269 2.88288 2.93983 3.05328 3.08185 3.10295 3.13292 3.17499 3.20814 3.23059 3.26601 3.28850 3.31524 3.32289 3.33175 3.36252 3.37193 3.38986 3.41395 3.42414 4.06094 4.16017 4.26924 4.33994 4.36784 4.37359 4.49277 4.54193 4.57245 4.64238 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 C C C C H H H H H H H H H H H H H H H H H -0.153253 -0.402320 -0.419376 0.041186 -0.248276 -0.359019 0.236500 -0.225020 -0.465177 -0.228591 0.158321 0.160796 0.183081 0.183147 0.156208 0.145105 0.200607 0.190909 0.214649 0.208437 0.206460 0.213390 0.195753 0.217040 0.201642 0.216345 0.171454 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.018200 0.099879 0.065084 0.041186 0.143240 0.064067 0.236500 -0.018559 0.161006 0.189396 1.00000 133.041 -1.421 94.089 -5.580 -0.588 82.450 177.364 -2.715 133.348 -10.613 -2.279 124.059 -5.7366 -0.9753 -0.0006 -0.0005 0.0005 10.6401 57.7489 86.4901 131.1715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.7458 86.4875 131.1714 157.0073 198.1562 226.6373 250.6807 275.8119 306.2098 331.7876 359.4858 397.4478 442.4160 482.6886 513.5757 568.4361 640.8160 740.9784 785.0922 869.7428 882.5485 905.8077 932.5357 946.8591 953.2763 974.2531 981.1732 1006.9346 1028.0487 1050.0206 1075.8438 1109.7266 1124.9864 1138.1154 1171.4126 1184.2413 1211.4875 1246.5749 1255.2198 1288.7031 1319.5951 1348.6776 1378.9103 1400.4476 1404.7755 1416.4281 1423.1628 1446.5215 1462.4709 1468.0344 1478.4118 1496.3677 1499.3642 1507.3081 1522.3943 1526.2440 1534.5266 1603.6215 3055.8982 3060.8373 3076.5748 3080.8445 3083.6997 3105.2877 3119.5654 3154.8922 3161.9605 3163.2120 3168.5632 3171.2996 3174.1845 3177.2148 3203.1884 3263.0959 3270.1298 2.5668 2.9614 1.0664 2.0629 2.8972 1.1064 1.5006 1.8126 2.2631 2.6229 2.3220 2.1836 2.5819 2.7829 2.9064 3.3581 2.3125 1.9437 2.2576 2.4224 2.5385 1.3784 1.3500 1.7497 1.3224 1.4018 1.5082 2.2586 1.7637 1.5399 1.4938 1.4887 2.2084 1.3600 1.4574 1.6014 1.5514 1.4072 1.4491 1.5390 1.3824 1.7510 1.3722 1.8110 1.5930 1.7066 1.3834 1.2665 1.1034 1.0745 1.1480 1.0865 1.0735 1.0553 1.1084 1.0792 1.3589 4.0866 1.0574 1.0537 1.0779 1.0378 1.0416 1.0613 1.0964 1.0978 1.1026 1.1013 1.0593 1.1034 1.1012 1.1025 1.1025 1.1018 1.1076 0.0050 0.0131 0.0108 0.0300 0.0670 0.0335 0.0556 0.0812 0.1250 0.1701 0.1768 0.2032 0.2977 0.3820 0.4517 0.6393 0.5595 0.6288 0.8198 1.0796 1.1650 0.6664 0.6917 0.9243 0.7080 0.7839 0.8554 1.3492 1.0983 1.0003 1.0187 1.0802 1.6468 1.0379 1.1783 1.3233 1.3416 1.2884 1.3452 1.5059 1.4183 1.8765 1.5372 2.0927 1.8521 2.0173 1.6508 1.5614 1.3904 1.3643 1.4784 1.4333 1.4219 1.4126 1.5136 1.4811 1.8854 6.1918 5.8178 5.8166 6.0114 5.8037 5.8355 6.0299 6.2866 6.4378 6.4952 6.4923 6.2658 6.5379 6.5371 6.5571 6.6651 6.9119 6.9788 0.0450 7.6844 1.2388 5.1608 11.8394 0.3905 20.5079 33.5126 19.9318 1.9360 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