Gaussian 16 GINC-EXP-6-19 CLIN7 Title Card Required ES64L-G16RevC.01 7-Jan-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 75 75 C1[X(C10H17)] C1[X(C10H17)] 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:-2.1971,-.2444,-.2004;-3.0647,.931,-.6437;-2.4001,-.5613,1.2815;-.6984,-.0287,-.5595;.1433,-1.3047,-.5397;1.6247,-1.0061,-.7457;2.1365,.0813,.124;1.2615,1.0582,.6074;3.5782,.1371,.4196;-.0641,1.0406,.2309;-2.9518,1.1422,-1.7105;-2.8418,1.8491,-.09;-4.1178,.7069,-.462;-3.4519,-.7807,1.4742;-2.1277,.2889,1.9163;-1.8252,-1.4297,1.6124;-.2064,-1.9957,-1.309;.0127,-1.8076,.4235;1.8129,-.6562,-1.7773;2.2481,-1.8987,-.636;1.6487,1.8782,1.202;3.7922,-.6521,1.1569;3.9004,1.0903,.836;4.1748,-.1206,-.461;-.6953,.3847,-1.5901;-.6794,1.8961,.5038;-2.5003,-1.1206,-.7852; g16 Output=/home/clin7/P02/QM/mono/D-E/CL_P02_mono_IRCE.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 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 2 3 4 27 11 12 13 14 15 16 5 10 25 6 17 18 7 19 20 8 9 10 21 22 23 24 26 1.5267 1.5289 1.5561 1.0962 1.0934 1.095 1.0919 1.0916 1.0954 1.0927 1.5288 1.4731 1.1104 1.5252 1.0916 1.0944 1.4835 1.1055 1.0942 1.3977 1.4728 1.3782 1.0844 1.1011 1.0889 1.0945 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 7 7 10 7 7 7 22 22 23 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 25 10 25 25 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 10 21 21 22 23 24 23 24 24 8 26 26 111.4428 111.9359 107.655 112.3493 108.3402 104.7206 111.9245 112.5161 109.9826 108.0851 107.5507 106.5162 109.9216 111.5809 112.855 107.0545 107.0797 108.0833 114.3034 113.0457 105.574 111.2138 108.7324 103.0935 111.6934 110.0557 109.2222 109.8702 108.9475 106.9249 113.5418 110.6918 112.3414 104.8502 110.0367 104.7613 119.9404 118.8937 121.1236 119.9161 119.6488 120.1901 107.3034 113.5552 111.2974 108.2921 105.3099 110.6424 124.7476 117.4928 117.716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 10 10 10 25 25 25 1 1 5 5 25 25 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 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 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 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 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 10 25 5 10 25 5 10 25 6 17 18 6 17 18 6 17 18 8 26 8 26 8 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 10 21 10 21 22 23 24 22 23 24 4 26 4 26 -178.0075 60.0482 -58.5196 55.2237 -66.7207 174.7116 -59.3369 178.7187 60.151 57.8176 -60.7906 177.2745 -175.6396 65.7522 -56.1827 -60.4423 -179.0505 59.0145 -162.3289 69.093 -42.8782 71.3943 -57.1838 -169.1551 -45.9785 -174.5567 73.4721 -173.6419 64.0384 -53.0586 -44.145 -166.4647 76.4383 68.6992 -53.6205 -170.7175 148.1103 -34.3505 17.9521 -164.5087 -98.4052 79.1341 48.7243 -68.8821 174.394 171.1503 53.5439 -63.18 -72.0192 170.3743 53.6504 -25.4585 156.8774 95.4894 -82.1748 -152.3455 29.9903 -2.6516 -176.9768 174.9594 0.6343 -75.4853 164.8821 39.2401 106.8792 -12.7534 -138.3954 6.5251 -171.0091 -179.1807 3.285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 399 235 543.9783154930 27 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00300 0.00368 0.00519 0.00694 0.00993 0.01395 0.01660 0.01839 0.02260 0.03131 0.03345 0.03530 0.03914 0.04696 0.04873 0.05058 0.05160 0.05260 0.05350 0.05591 0.05622 0.05766 0.06722 0.06754 0.07737 0.08219 0.08731 0.09874 0.11900 0.14905 0.15840 0.15891 0.15951 0.16000 0.16000 0.16001 0.16003 0.16017 0.16046 0.16212 0.16371 0.17120 0.17758 0.19707 0.20718 0.22865 0.24978 0.27995 0.28633 0.28911 0.29595 0.31176 0.32609 0.32803 0.33140 0.33536 0.34134 0.34221 0.34251 0.34278 0.34335 0.34367 0.34434 0.34568 0.34631 0.34632 0.34795 0.34932 0.35009 0.35397 0.35468 0.37528 0.44600 0.48074 -4.55234567e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.88530 2.88911 2.94092 2.07188 2.06598 2.06928 2.06319 2.06290 2.07058 2.06449 2.88892 2.78451 2.09773 2.88170 2.06260 2.06800 2.80267 2.08896 2.06791 2.64192 2.78305 2.60440 2.04919 2.08101 2.05824 2.06714 2.05715 1.94429 1.95360 1.87924 1.96148 1.89114 1.82739 1.95411 1.96350 1.91918 1.88694 1.87714 1.85850 1.92032 1.94623 1.97015 1.86805 1.86838 1.88622 1.99505 1.97383 1.84150 1.94078 1.89740 1.80012 1.94966 1.92082 1.90660 1.91741 1.90128 1.86602 1.98259 1.93253 1.96096 1.82927 1.91997 1.82775 2.09370 2.07516 2.11364 2.09250 2.08849 2.09773 1.86979 1.98144 1.94527 1.88709 1.83994 1.93264 2.17735 2.05071 2.05432 -3.11063 1.04330 -1.02497 0.95984 -1.16942 3.04550 -1.03938 3.11455 1.04628 1.01850 -1.05151 3.10433 -3.05628 1.15689 -0.97045 -1.04561 -3.11562 1.04022 -2.83874 1.19990 -0.75506 1.24106 -1.00349 -2.95844 -0.80790 -3.05244 1.27578 -3.03179 1.11659 -0.92711 -0.77069 -2.90549 1.33399 1.19944 -0.93536 -2.97906 2.58681 -0.59902 0.31455 -2.87128 -1.71620 1.38116 0.84840 -1.20433 3.04196 2.98516 0.93243 -1.10447 -1.25938 2.97108 0.93418 -0.44048 2.74055 1.67123 -1.43092 -2.65566 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-2.83871 1.19992 -0.75506 1.24106 -1.00349 -2.95847 -0.80785 -3.05240 1.27581 -3.03182 1.11658 -0.92713 -0.77068 -2.90547 1.33401 1.19944 -0.93535 -2.97906 2.58689 -0.59906 0.31462 -2.87132 -1.71610 1.38114 0.84841 -1.20434 3.04195 2.98515 0.93240 -1.10449 -1.25939 2.97105 0.93415 -0.44057 2.74061 1.67116 -1.43085 -2.65573 0.52545 -0.04927 -3.08964 3.05185 0.01148 -1.35328 2.84791 0.65105 1.82837 -0.25363 -2.45049 0.11407 -2.98309 -3.12929 0.05673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000332 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.476099e-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 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 2 3 4 27 11 12 13 14 15 16 5 10 25 6 17 18 7 19 20 8 9 10 21 22 23 24 26 1.5268 1.5289 1.5563 1.0964 1.0933 1.095 1.0918 1.0916 1.0957 1.0925 1.5288 1.4735 1.1101 1.5249 1.0915 1.0943 1.4831 1.1054 1.0943 1.398 1.4727 1.3782 1.0844 1.1012 1.0892 1.0939 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 7 7 10 7 7 7 22 22 23 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 25 10 25 25 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 10 21 21 22 23 24 23 24 24 8 26 26 111.3997 111.9328 107.6724 112.3848 108.3544 104.7019 111.9621 112.5003 109.9611 108.1134 107.552 106.4842 110.0264 111.511 112.8814 107.0312 107.0501 108.0723 114.3078 113.0919 105.5102 111.1984 108.7133 103.1393 111.707 110.055 109.2403 109.8598 108.9356 106.9153 113.5941 110.7258 112.3545 104.8097 110.006 104.7225 119.9599 118.8982 121.1024 119.8913 119.6617 120.1908 107.131 113.528 111.4556 108.1221 105.4206 110.732 124.753 117.4969 117.7039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 10 25 25 25 1 1 5 5 25 25 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 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 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 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 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 10 25 5 10 25 5 10 25 6 17 18 6 17 18 6 17 18 8 26 8 26 8 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 10 21 10 21 22 23 24 22 23 24 4 26 4 -178.2258 59.7767 -58.7264 54.9947 -67.0028 174.4942 -59.552 178.4505 59.9474 58.356 -60.2472 177.865 -175.1119 66.2849 -55.6029 -59.9088 -178.512 59.6001 -162.648 68.7493 -43.2617 71.1073 -57.4955 -169.5064 -46.2893 -174.8921 73.097 -173.7089 63.9759 -53.1197 -44.157 -166.4723 76.4321 68.723 -53.5922 -170.6878 148.2131 -34.3215 18.0223 -164.5123 -98.3309 79.1345 48.6098 -69.0028 174.2914 171.0369 53.4242 -63.2816 -72.1571 170.2303 53.5245 -25.2379 157.0218 95.7547 -81.9857 -152.1584 30.1013 -2.8326 -177.0301 174.857 0.6594 -77.5459 163.1661 37.2953 104.7404 -14.5475 -140.4183 6.5452 -170.9153 -179.2882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 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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 -0.144114 -0.406937 -0.398969 -0.191853 -0.272345 -0.338196 0.176325 -0.122677 -0.473544 0.020128 0.152520 0.137070 0.177618 0.178291 0.134322 0.146710 0.188667 0.176223 0.218441 0.206676 0.199451 0.230410 0.201996 0.214932 0.207688 0.212799 0.168369 1.00000 -10.50847 -10.48759 -10.44293 -10.43028 -10.42736 -10.41905 -10.40928 -10.39672 -10.36029 -10.35855 -1.07794 -1.00656 -0.96340 -0.94061 -0.88280 -0.83573 -0.82340 -0.79709 -0.73504 -0.69459 -0.68755 -0.64815 -0.63812 -0.62018 -0.59860 -0.59442 -0.58969 -0.58638 -0.56424 -0.54583 -0.53650 -0.52984 -0.51373 -0.51098 -0.48823 -0.47294 -0.47121 -0.46480 -0.28801 -0.13272 -0.05683 -0.03676 -0.02976 -0.01876 -0.00368 0.00200 0.00864 0.02131 0.02475 0.03127 0.03931 0.04251 0.05197 0.05306 0.06894 0.07513 0.08248 0.09338 0.10239 0.11171 0.12807 0.13707 0.14257 0.15117 0.16275 0.23631 0.25748 0.32771 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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 -0.143909 -0.406988 -0.398973 -0.192118 -0.272305 -0.338709 0.176239 -0.122352 -0.473684 0.020007 0.152402 0.137089 0.177708 0.178356 0.134493 0.146428 0.188604 0.176178 0.218759 0.207058 0.199347 0.231197 0.202615 0.213985 0.207662 0.212669 0.168240 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3013 -0.5305 -0.5339 4.3666 -30.5376 -51.5061 -57.6707 0.1553 -1.0820 -0.8387 16.0339 -4.9346 -11.0993 0.1553 -1.0820 -0.8387 -54.9539 -5.0527 -2.5180 -8.8324 -1.6928 5.5955 -1.6404 4.0650 -0.1375 2.6554 -1417.6330 -335.4680 -248.3195 14.4684 -10.5274 6.5038 -6.3555 -3.2779 -0.8172 -334.5704 -319.9870 -106.5931 -3.6045 -3.0939 -3.5464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -390.9732589 6.915E-9 4.35E-6 11.8432057,-4.7461857,-7.09702,-0.8446732,1.2343586,2.0162817 C01 [X(C10H17)] 1.7029367 0.2118648 -0.0806516 -0.000002420 -0.000002220 -0.000008145 -0.000001662 0.000002202 0.000002036 0.000003652 -0.000012099 0.000003734 -0.000007696 0.000002825 -0.000006449 -0.000000346 -0.000000692 -0.000002561 0.000001863 0.000000870 -0.000007244 0.000000197 -0.000011648 0.000010000 0.000008222 0.000008021 -0.000001266 0.000002333 -0.000003541 -0.000008405 -0.000006175 0.000000985 0.000008574 0.000000575 -0.000001020 0.000002917 -0.000004054 0.000002808 -0.000003746 0.000007688 0.000001050 0.000000855 0.000000229 -0.000001083 0.000003294 0.000001832 0.000003206 0.000007406 -0.000005180 0.000007221 -0.000003848 0.000003417 0.000004079 0.000003743 0.000000813 0.000001408 -0.000001762 -0.000001836 -0.000003123 0.000002643 -0.000000209 0.000002091 -0.000000222 0.000000835 0.000002759 -0.000002128 -0.000002022 0.000001567 -0.000004544 0.000001247 0.000003995 0.000000354 -0.000002813 0.000001398 0.000004286 0.000000286 -0.000003915 0.000001868 0.000000152 0.000000813 -0.000000864 0.000001070 -0.000007956 -0.000000525 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:-2.1976,-.2438,-.2021;-3.063,.9357,-.6392;-2.4028,-.568,1.2779;-.6982,-.0285,-.5592;.143,-1.3048,-.5388;1.6244,-1.0072,-.7445;2.1371,.0816,.1223;1.2623,1.0584,.6073;3.5792,.1388,.4153;-.0635,1.0407,.2314;-2.9467,1.1558,-1.7037;-2.842,1.8488,-.0766;-4.1166,.7105,-.4627;-3.4532,-.7961,1.4684;-2.1382,.2825,1.916;-1.8223,-1.4327,1.6078;-.2066,-1.9959,-1.3079;.0122,-1.8076,.4243;1.8141,-.6598,-1.7766;2.2477,-1.8997,-.6326;1.65,1.8791,1.2006;3.7852,-.6251,1.1813;3.9065,1.1031,.8018;4.176,-.1526,-.454;-.6948,.3838,-1.5899;-.6783,1.8967,.504;-2.5017,-1.1164,-.7921; Gaussian 16 GINC-EXP-6-19 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:-2.1976,-.2438,-.2021;-3.063,.9357,-.6392;-2.4028,-.568,1.2779;-.6982,-.0285,-.5592;.143,-1.3048,-.5388;1.6244,-1.0072,-.7445;2.1371,.0816,.1223;1.2623,1.0584,.6073;3.5792,.1388,.4153;-.0635,1.0407,.2314;-2.9467,1.1558,-1.7037;-2.842,1.8488,-.0766;-4.1166,.7105,-.4627;-3.4532,-.7961,1.4684;-2.1382,.2825,1.916;-1.8223,-1.4327,1.6078;-.2066,-1.9959,-1.3079;.0122,-1.8076,.4243;1.8141,-.6598,-1.7766;2.2477,-1.8997,-.6326;1.65,1.8791,1.2006;3.7852,-.6251,1.1813;3.9065,1.1031,.8018;4.176,-.1526,-.454;-.6948,.3838,-1.5899;-.6783,1.8967,.504;-2.5017,-1.1164,-.7921; 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 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 2 3 4 27 11 12 13 14 15 16 5 10 25 6 17 18 7 19 20 8 9 10 21 22 23 24 26 1.5268 1.5289 1.5563 1.0964 1.0933 1.095 1.0918 1.0916 1.0957 1.0925 1.5288 1.4735 1.1101 1.5249 1.0915 1.0943 1.4831 1.1054 1.0943 1.398 1.4727 1.3782 1.0844 1.1012 1.0892 1.0939 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 7 7 10 7 7 7 22 22 23 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 25 10 25 25 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 10 21 21 22 23 24 23 24 24 8 26 26 111.3997 111.9328 107.6724 112.3848 108.3544 104.7019 111.9621 112.5003 109.9611 108.1134 107.552 106.4842 110.0264 111.511 112.8814 107.0312 107.0501 108.0723 114.3078 113.0919 105.5102 111.1984 108.7133 103.1393 111.707 110.055 109.2403 109.8598 108.9356 106.9153 113.5941 110.7258 112.3545 104.8097 110.006 104.7225 119.9599 118.8982 121.1024 119.8913 119.6617 120.1908 107.131 113.528 111.4556 108.1221 105.4206 110.732 124.753 117.4969 117.7039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 10 10 10 25 25 25 1 1 5 5 25 25 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 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 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 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 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 10 25 5 10 25 5 10 25 6 17 18 6 17 18 6 17 18 8 26 8 26 8 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 10 21 10 21 22 23 24 22 23 24 4 26 4 26 -178.2258 59.7767 -58.7264 54.9947 -67.0028 174.4942 -59.552 178.4505 59.9474 58.356 -60.2472 177.865 -175.1119 66.2849 -55.6029 -59.9088 -178.512 59.6001 -162.648 68.7493 -43.2617 71.1073 -57.4955 -169.5064 -46.2893 -174.8921 73.097 -173.7089 63.9759 -53.1197 -44.157 -166.4723 76.4321 68.723 -53.5922 -170.6878 148.2131 -34.3215 18.0223 -164.5123 -98.3309 79.1345 48.6098 -69.0028 174.2914 171.0369 53.4242 -63.2816 -72.1571 170.2303 53.5245 -25.2379 157.0218 95.7547 -81.9857 -152.1584 30.1013 -2.8326 -177.0301 174.857 0.6594 -77.5459 163.1661 37.2953 104.7404 -14.5475 -140.4183 6.5452 -170.9153 -179.2882 3.2512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.00139 0.00255 0.00287 0.00348 0.00525 0.00678 0.01838 0.01976 0.02185 0.02645 0.02842 0.03503 0.03616 0.03938 0.04051 0.04324 0.04417 0.04488 0.04521 0.04590 0.04735 0.04820 0.04848 0.05394 0.05463 0.06932 0.07627 0.08444 0.10052 0.11597 0.11968 0.12081 0.12113 0.12539 0.12660 0.12880 0.13223 0.14322 0.14520 0.14641 0.15341 0.17322 0.17940 0.18533 0.19137 0.19776 0.20722 0.25290 0.27140 0.28019 0.28383 0.29790 0.30486 0.31296 0.32252 0.32963 0.33611 0.33977 0.34149 0.34287 0.34394 0.34491 0.34725 0.34773 0.34949 0.35169 0.35300 0.35370 0.35385 0.35966 0.36338 0.36979 0.43011 0.49297 Angle between quadratic step and forces= 76.08 degrees. 1 2 0.00011756 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.88530 2.88911 2.94092 2.07188 2.06598 2.06928 2.06319 2.06290 2.07058 2.06449 2.88892 2.78451 2.09773 2.88170 2.06260 2.06800 2.80267 2.08896 2.06791 2.64192 2.78305 2.60440 2.04919 2.08101 2.05824 2.06714 2.05715 1.94429 1.95360 1.87924 1.96148 1.89114 1.82739 1.95411 1.96350 1.91918 1.88694 1.87714 1.85850 1.92032 1.94623 1.97015 1.86805 1.86838 1.88622 1.99505 1.97383 1.84150 1.94078 1.89740 1.80012 1.94966 1.92082 1.90660 1.91741 1.90128 1.86602 1.98259 1.93253 1.96096 1.82927 1.91997 1.82775 2.09370 2.07516 2.11364 2.09250 2.08849 2.09773 1.86979 1.98144 1.94527 1.88709 1.83994 1.93264 2.17735 2.05071 2.05432 -3.11063 1.04330 -1.02497 0.95984 -1.16942 3.04550 -1.03938 3.11455 1.04628 1.01850 -1.05151 3.10433 -3.05628 1.15689 -0.97045 -1.04561 -3.11562 1.04022 -2.83874 1.19990 -0.75506 1.24106 -1.00349 -2.95844 -0.80790 -3.05244 1.27578 -3.03179 1.11659 -0.92711 -0.77069 -2.90549 1.33399 1.19944 -0.93536 -2.97906 2.58681 -0.59902 0.31455 -2.87128 -1.71620 1.38116 0.84840 -1.20433 3.04196 2.98516 0.93243 -1.10447 -1.25938 2.97108 0.93418 -0.44048 2.74055 1.67123 -1.43092 -2.65566 0.52537 -0.04944 -3.08976 3.05183 0.01151 -1.35343 2.84779 0.65093 1.82807 -0.25390 -2.45076 0.11424 -2.98304 -3.12917 0.05674 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00003 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00007 -0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00000 0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00012 0.00013 0.00010 0.00012 0.00013 0.00011 0.00012 0.00013 0.00011 -0.00012 -0.00016 -0.00015 -0.00014 -0.00017 -0.00017 -0.00016 -0.00019 -0.00019 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 -0.00007 0.00002 -0.00001 -0.00002 -0.00009 -0.00007 -0.00007 -0.00003 -0.00001 -0.00002 -0.00008 -0.00006 -0.00006 0.00016 0.00008 0.00013 0.00004 0.00019 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 0.00002 -0.00007 0.00001 -0.00006 0.00003 0.00017 0.00008 0.00008 -0.00001 0.00029 0.00023 0.00024 0.00038 0.00032 0.00033 -0.00021 -0.00012 -0.00013 -0.00004 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00007 -0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00000 0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00012 0.00013 0.00010 0.00012 0.00013 0.00011 0.00012 0.00013 0.00011 -0.00012 -0.00016 -0.00015 -0.00014 -0.00017 -0.00017 -0.00016 -0.00019 -0.00019 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 -0.00007 0.00002 -0.00001 -0.00002 -0.00009 -0.00007 -0.00007 -0.00003 -0.00001 -0.00002 -0.00008 -0.00006 -0.00006 0.00016 0.00008 0.00013 0.00004 0.00019 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 0.00002 -0.00007 0.00001 -0.00006 0.00003 0.00017 0.00008 0.00008 -0.00001 0.00029 0.00023 0.00024 0.00038 0.00032 0.00033 -0.00021 -0.00012 -0.00013 -0.00004 2.88531 2.88914 2.94090 2.07190 2.06598 2.06928 2.06317 2.06290 2.07060 2.06447 2.88893 2.78454 2.09772 2.88169 2.06258 2.06799 2.80267 2.08895 2.06790 2.64193 2.78304 2.60442 2.04919 2.08100 2.05825 2.06713 2.05715 1.94434 1.95356 1.87926 1.96147 1.89111 1.82740 1.95407 1.96357 1.91918 1.88691 1.87714 1.85849 1.92034 1.94628 1.97011 1.86804 1.86836 1.88621 1.99505 1.97388 1.84151 1.94077 1.89736 1.80010 1.94967 1.92082 1.90660 1.91739 1.90129 1.86603 1.98259 1.93252 1.96096 1.82929 1.91997 1.82776 2.09370 2.07514 2.11365 2.09251 2.08849 2.09772 1.86979 1.98145 1.94524 1.88712 1.83990 1.93263 2.17734 2.05072 2.05432 -3.11051 1.04343 -1.02486 0.95996 -1.16929 3.04560 -1.03926 3.11468 1.04639 1.01838 -1.05167 3.10418 -3.05641 1.15672 -0.97062 -1.04577 -3.11582 1.04003 -2.83874 1.19988 -0.75509 1.24103 -1.00354 -2.95851 -0.80788 -3.05245 1.27576 -3.03188 1.11652 -0.92719 -0.77072 -2.90550 1.33398 1.19937 -0.93542 -2.97913 2.58697 -0.59895 0.31468 -2.87124 -1.71600 1.38126 0.84840 -1.20433 3.04196 2.98515 0.93241 -1.10448 -1.25939 2.97106 0.93416 -0.44054 2.74057 1.67116 -1.43091 -2.65572 0.52539 -0.04927 -3.08968 3.05191 0.01150 -1.35314 2.84802 0.65117 1.82844 -0.25358 -2.45044 0.11402 -2.98316 -3.12930 0.05670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000505 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.587483e-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 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 2 3 4 27 11 12 13 14 15 16 5 10 25 6 17 18 7 19 20 8 9 10 21 22 23 24 26 1.5268 1.5289 1.5563 1.0964 1.0933 1.095 1.0918 1.0916 1.0957 1.0925 1.5288 1.4735 1.1101 1.5249 1.0915 1.0943 1.4831 1.1054 1.0943 1.398 1.4727 1.3782 1.0844 1.1012 1.0892 1.0939 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 7 7 10 7 7 7 22 22 23 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 25 10 25 25 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 10 21 21 22 23 24 23 24 24 8 26 26 111.3997 111.9328 107.6724 112.3848 108.3544 104.7019 111.9621 112.5003 109.9611 108.1134 107.552 106.4842 110.0264 111.511 112.8814 107.0312 107.0501 108.0723 114.3078 113.0919 105.5102 111.1984 108.7133 103.1393 111.707 110.055 109.2403 109.8598 108.9356 106.9153 113.5941 110.7258 112.3545 104.8097 110.006 104.7225 119.9599 118.8982 121.1024 119.8913 119.6617 120.1908 107.131 113.528 111.4556 108.1221 105.4206 110.732 124.753 117.4969 117.7039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 10 25 25 25 1 1 5 5 25 25 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 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 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 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 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 10 25 5 10 25 5 10 25 6 17 18 6 17 18 6 17 18 8 26 8 26 8 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 10 21 10 21 22 23 24 22 23 24 4 26 4 -178.2258 59.7767 -58.7264 54.9947 -67.0028 174.4942 -59.552 178.4505 59.9474 58.356 -60.2472 177.865 -175.1119 66.2849 -55.6029 -59.9088 -178.512 59.6001 -162.648 68.7493 -43.2617 71.1073 -57.4955 -169.5064 -46.2893 -174.8921 73.097 -173.7089 63.9759 -53.1197 -44.157 -166.4723 76.4321 68.723 -53.5922 -170.6878 148.2131 -34.3215 18.0223 -164.5123 -98.3309 79.1345 48.6098 -69.0028 174.2914 171.0369 53.4242 -63.2816 -72.1571 170.2303 53.5245 -25.2379 157.0218 95.7547 -81.9857 -152.1584 30.1013 -2.8326 -177.0301 174.857 0.6594 -77.5459 163.1661 37.2953 104.7404 -14.5475 -140.4183 6.5452 -170.9153 -179.2882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 543.9477903634 27 27 27 1.00e+00 60 F 0.000000 1.526836 0.000000 1.528853 2.524296 0.000000 1.556266 2.555049 2.563504 0.000000 2.591862 3.912640 3.213200 1.528752 0.000000 3.935087 5.075250 4.527855 2.527242 1.524927 0.000000 4.358938 5.324483 4.729470 2.918147 2.517035 1.483107 0.000000 3.784369 4.502996 4.065442 2.527022 2.855009 2.495009 1.398045 0.000000 5.822293 6.772453 6.085117 4.390257 3.847322 2.545503 1.472726 2.500124 0.000000 2.528231 3.125030 3.025754 1.473499 2.477371 2.827627 2.402993 1.378191 3.757236 0.000000 2.185187 1.093271 3.486723 2.787128 4.118021 5.147242 5.507537 4.802703 6.936281 3.474293 0.000000 2.193156 1.095018 2.805090 2.890155 4.366856 5.343396 5.287120 4.235295 6.663186 2.909951 1.771635 0.000000 2.159029 1.091795 2.757072 3.498717 4.712987 5.999167 6.312428 5.495360 7.766864 4.125362 1.762721 1.752013 0.000000 2.161515 2.755628 1.091638 3.505774 4.149798 5.542914 5.816671 5.139716 7.172068 4.048945 3.758873 3.123531 2.537596 0.000000 2.183222 2.794727 1.095702 2.880437 3.708088 4.785294 4.640678 3.725346 5.912896 2.777928 3.810286 2.630372 3.123347 1.758665 0.000000 2.197676 3.492483 1.092483 2.816204 2.913196 4.194503 4.491784 4.089120 5.750489 3.332425 4.350928 3.826903 3.760890 1.756289 1.771091 0.000000 2.873499 4.147373 3.680856 2.161668 1.091479 2.155831 3.443004 3.892850 4.675340 3.407475 4.195005 4.821128 4.829869 4.437142 4.395000 3.380687 0.000000 2.778675 4.256020 2.845604 2.153427 1.094338 2.146168 2.859295 3.132134 4.063578 2.855842 4.697387 4.665493 4.916816 3.757961 3.349350 2.215046 1.756123 0.000000 4.329618 5.255954 5.207709 2.862181 2.177272 1.105433 2.063908 2.989870 2.925350 3.232484 5.095726 5.555326 6.227139 6.188126 5.490314 5.027358 2.467374 3.067305 0.000000 4.763175 6.020216 5.200987 3.490715 2.189113 1.094289 2.123100 3.355346 2.650748 3.838483 6.120872 6.345482 6.880897 6.175126 5.522081 4.669237 2.547321 2.474451 1.741922 0.000000 4.612802 5.146563 4.734939 3.500029 3.928598 3.480612 2.151954 1.084383 2.714256 2.139719 5.485233 4.670136 6.114442 5.768131 4.172725 4.815646 4.975452 4.108169 3.916145 4.242266 0.000000 6.152447 7.255878 6.189032 4.846265 4.084870 2.919472 2.082556 3.086798 1.101222 4.299941 7.537433 7.184832 8.180799 7.246122 6.037439 5.681375 4.899960 4.025810 3.554625 2.697877 3.290917 0.000000 6.330966 7.118834 6.544167 4.933170 4.664625 3.471595 2.153112 2.651679 1.089174 4.011234 7.296994 6.846111 8.131623 7.629946 6.201055 6.316499 5.565232 4.876495 3.759495 3.718278 2.419251 1.773453 0.000000 6.379177 7.322659 6.815583 4.876912 4.195155 2.706480 2.131673 3.328995 1.093881 4.457238 7.348878 7.307508 8.337408 7.893922 6.758339 6.470574 4.830492 4.565915 2.754092 2.608150 3.639481 1.746391 1.796218 0.000000 2.139662 2.610853 3.470883 1.110070 2.158300 2.833512 3.323040 3.018765 4.727390 2.036443 2.383219 3.007706 3.617444 4.284153 3.792678 3.846514 2.445601 3.059293 2.723707 3.845700 3.939633 5.363551 5.235396 5.030182 0.000000 2.718158 2.813744 3.106040 2.199413 3.465822 3.910770 3.371450 2.116466 4.607024 1.088595 3.250949 2.240746 3.763478 3.985143 2.594312 3.689397 4.319493 3.768979 4.236582 4.926039 2.430340 5.171144 4.662466 5.355502 2.583299 0.000000 1.096393 2.132998 2.143626 2.118989 2.663482 4.127836 4.877430 4.566776 6.325405 3.412503 2.488403 3.069240 2.460536 2.473416 3.069606 2.514120 2.511393 2.876950 4.450115 4.816168 5.493651 6.607591 6.966408 6.755305 2.480297 3.752781 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:2.1668,.3522,-.0283;3.0827,-.5466,-.8557;2.331,.089,1.4688;.6835,.2517,-.4884;-.2037,1.4002,-.0079;-1.669,1.1661,-.3591;-2.1588,-.1848,.0079;-1.259,-1.2499,.1098;-3.6035,-.3874,.2103;.0725,-1.0551,-.1881;2.9953,-.3443,-1.9265;2.8838,-1.611,-.6929;4.1238,-.3791,-.5729;3.3685,.2537,1.7656;2.0849,-.9478,1.7238;1.7132,.7456,2.0858;.1358,2.3423,-.4423;-.11,1.4983,1.078;-1.8256,1.2364,-1.4511;-2.3262,1.9309,.0659;-1.6283,-2.2452,.331;-3.8519,.0186,1.2034;-3.9031,-1.4343,.1876;-4.1932,.1997,-.4997;.7152,.2663,-1.5979;.7123,-1.934,-.2444;2.4506,1.3919,-.2292; 2.9068326 0.7333484 0.6862959 1 -390.973258883 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=418457812. 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= 1.43D+02 7.47D+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= 1.34D+01 5.66D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 9.26D-02 4.85D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 2.37D-04 1.32D-03. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 2.43D-07 3.58D-05. 45 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 2.01D-10 1.14D-06. 3 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 1.97D-13 3.83D-08. 1 vectors produced by pass 7 Test12= 8.91D-15 1.19D-09 XBig12= 2.20D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 454 with 84 vectors. Isotropic polarizability for W= 0.000000 105.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1478S Wed Jan 7 16:19:04 2026 -10.50847 -10.48759 -10.44293 -10.43028 -10.42736 -10.41905 -10.40928 -10.39672 -10.36029 -10.35855 -1.07794 -1.00656 -0.96340 -0.94061 -0.88280 -0.83573 -0.82340 -0.79709 -0.73504 -0.69459 -0.68755 -0.64815 -0.63812 -0.62018 -0.59860 -0.59442 -0.58969 -0.58638 -0.56424 -0.54583 -0.53650 -0.52984 -0.51373 -0.51098 -0.48823 -0.47294 -0.47121 -0.46480 -0.28801 -0.13272 -0.05683 -0.03676 -0.02976 -0.01876 -0.00368 0.00200 0.00864 0.02131 0.02475 0.03127 0.03931 0.04251 0.05197 0.05306 0.06894 0.07513 0.08248 0.09338 0.10239 0.11171 0.12807 0.13707 0.14257 0.15117 0.16275 0.23631 0.25748 0.32771 0.34638 0.36137 0.37193 0.38592 0.39398 0.40549 0.42139 0.42346 0.43852 0.46531 0.47149 0.49703 0.50446 0.52665 0.53763 0.54876 0.56621 0.57144 0.59532 0.61349 0.62984 0.63963 0.66024 0.66079 0.68294 0.69893 0.70884 0.71262 0.72882 0.74077 0.75132 0.75733 0.76063 0.77253 0.78124 0.79273 0.79835 0.81226 0.82371 0.83157 0.85828 0.86570 0.88172 0.89242 0.91029 0.94195 0.99870 1.02116 1.02620 1.08264 1.14089 1.15828 1.16757 1.19360 1.23426 1.25243 1.32898 1.35969 1.39079 1.41206 1.45719 1.46508 1.50970 1.52677 1.56633 1.58011 1.60602 1.63144 1.65197 1.67025 1.68422 1.69902 1.72044 1.72734 1.73621 1.74994 1.75331 1.77466 1.80113 1.83196 1.86016 1.86763 1.87540 1.90539 1.92847 1.93513 1.93692 1.94351 1.94923 1.97250 1.98806 2.00212 2.00436 2.01176 2.02624 2.05027 2.05772 2.09239 2.10792 2.15820 2.17331 2.18928 2.19907 2.22000 2.23017 2.24146 2.24604 2.27239 2.29002 2.30695 2.31898 2.33681 2.38509 2.40355 2.41988 2.45264 2.46838 2.48415 2.52240 2.54950 2.56915 2.58833 2.59521 2.61111 2.63078 2.64374 2.65035 2.65544 2.67138 2.70176 2.74972 2.75518 2.76816 2.78436 2.79316 2.80250 2.82038 2.85241 2.89209 3.02467 3.04371 3.08838 3.11531 3.13553 3.14084 3.17770 3.23076 3.27511 3.28032 3.31614 3.32284 3.33345 3.38345 3.38599 3.40072 3.42901 3.48184 3.98144 4.08107 4.18735 4.30590 4.32470 4.40989 4.43511 4.50486 4.56358 4.68130 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 -0.143910 -0.406988 -0.398973 -0.192118 -0.272305 -0.338709 0.176239 -0.122352 -0.473684 0.020008 0.152402 0.137090 0.177709 0.178356 0.134493 0.146428 0.188604 0.176178 0.218759 0.207058 0.199346 0.231197 0.202615 0.213985 0.207662 0.212669 0.168240 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 0.024330 0.060212 0.060304 0.015544 0.092477 0.087109 0.176239 0.076995 0.174114 0.232677 1.00000 146.133 -4.034 93.529 -5.178 -2.464 77.810 190.502 -11.533 138.472 -10.886 -4.998 113.917 -11.2413 -0.0006 0.0004 0.0005 1.1789 6.2187 54.8710 76.5831 117.6996 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 54.8551 76.5790 117.6996 153.7698 184.7557 221.9172 240.2803 244.4449 289.1292 320.8097 361.7454 414.8592 438.8408 491.4061 559.9225 567.8118 694.9041 748.1191 767.3299 828.5783 879.9197 934.8575 941.8735 968.7513 979.1526 982.1014 995.1841 1025.9219 1040.1313 1050.4550 1092.8598 1119.6825 1145.2092 1189.0168 1203.9936 1219.9809 1227.2679 1238.7270 1284.7835 1301.2418 1346.3842 1366.7605 1378.0090 1384.4849 1404.9336 1422.6311 1429.2423 1439.1079 1448.0286 1462.0935 1491.2032 1492.3251 1503.6670 1509.9250 1517.7779 1525.6673 1553.9734 1596.5583 2941.8573 2998.7660 3038.7666 3065.0312 3068.6897 3080.2942 3099.8701 3120.8641 3126.3815 3145.1517 3147.9364 3161.8044 3168.6726 3171.8171 3201.8076 3206.0188 3239.6911 2.6878 2.6170 1.0772 2.6972 2.1110 1.2529 1.2795 1.5958 2.5089 2.5416 2.4572 2.2971 2.0228 2.7920 3.0696 2.1571 3.1674 1.8515 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