Gaussian 16 GINC-EXP-1-22 CLIN7 Title Card Required ES64L-G16RevC.01 28-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 38 38 235 (6D, 7F) 6-31G(d,p) 75 75 C1[X(C10H17)] C1[X(C10H17)] RmPW1PW91 6-31G(d,p) FTS # opt=(calcfc,ts,noeigen,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:-2.2093,-.2069,-.2899;-2.9459,1.114,-.4865;-2.7183,-.9498,.9677;-.7184,-.0958,-.1601;.1406,-1.3193,-.1956;1.582,-1.0509,-.6289;2.1894,.1439,.0596;1.3848,1.1752,.3831;3.6627,.1619,.2664;-.0458,1.1198,.0971;-2.581,1.6723,-1.3537;-2.886,1.7552,.397;-4.0032,.909,-.66;-3.8006,-1.0605,.8847;-2.5052,-.3797,1.8751;-2.29,-1.9482,1.0676;-.3177,-2.1077,-.796;.1343,-1.672,.8482;1.6251,-.8785,-1.7152;2.1816,-1.946,-.45;1.771,2.0963,.8017;3.9616,-.6552,.9314;4.0088,1.1035,.6919;4.1832,-.0065,-.6828;-.2602,.872,-1.1071;-.6499,2.0081,.2649;-2.4033,-.8585,-1.1506; g16 Output=/home/clin7/P02/QM/mono/D-E/CL_P02_mono_D-E.log chk=mono_D-E.chk nprocshared=32 mem=64GB # opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 1/5=1,8=5,9=1,10=4,11=1,18=20,26=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=2,74=-7,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,9=1,10=4,11=1,18=20,26=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 1/5=1,8=5,9=1,11=1,18=20,26=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 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 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5251 1.5468 1.5007 1.0968 1.094 1.0933 1.0908 1.0911 1.0926 1.0909 1.4953 1.4129 1.5289 1.0919 1.1018 1.5069 1.1008 1.0921 1.3474 1.4878 1.46 1.0829 1.0951 1.0897 1.0955 1.248 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 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 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 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 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 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 25 26 25 26 26 111.2145 115.2709 109.1438 106.9859 107.1274 106.711 112.5218 112.1646 109.0149 108.8477 107.0475 106.9692 108.2588 111.1247 112.6329 108.0336 107.6728 108.9556 120.5359 123.5301 115.7749 113.8708 111.2711 103.6641 111.5074 109.27 106.7011 112.9384 110.1251 109.1092 108.1148 110.7147 105.5777 118.4169 118.1787 123.2775 120.5994 122.0615 117.2236 110.2253 112.2832 110.3757 108.7218 106.367 108.672 122.3302 64.6403 117.8085 111.4031 118.8945 102.4518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 3 3 27 27 1 1 1 10 10 10 1 1 1 5 5 5 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 7 21 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 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 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 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 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 5 10 5 10 6 17 18 6 17 18 8 25 26 8 25 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 25 26 4 25 26 178.2382 55.1074 -63.1688 56.2476 -66.8832 174.8407 -63.7831 173.0861 54.81 54.4738 -64.0121 173.4144 -178.8432 62.6709 -59.9025 -64.7172 176.7969 54.2235 -169.6156 15.1647 66.1481 -109.0717 -48.2588 136.5214 155.9987 28.9493 -85.3821 -28.4256 -155.475 90.1936 172.2086 -87.5411 3.5922 -3.2197 97.0306 -171.8361 45.9249 -75.0494 169.5055 172.8514 51.8771 -63.568 -69.4392 169.5864 54.1413 -32.6281 151.3308 89.4817 -86.5594 -155.3177 28.6412 1.2851 -174.6991 177.1106 1.1264 -63.6267 174.9975 53.5792 120.5384 -0.8374 -122.2557 18.3849 -54.3769 -173.1174 -165.4421 121.7962 3.0557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 235 A 235 A 399 235 542.7332495309 27 1.00e+00 60 F Berny optimization. saddle point Step number 1 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01783 0.00209 0.00245 0.00283 0.00306 0.00426 0.00754 0.01105 0.01584 0.01825 0.02045 0.03231 0.03535 0.03702 0.03796 0.04219 0.04359 0.04450 0.04547 0.04637 0.04793 0.04910 0.05328 0.05371 0.05423 0.05718 0.07726 0.07922 0.08964 0.10457 0.10877 0.11949 0.12040 0.12503 0.12532 0.13060 0.13450 0.13861 0.14124 0.14601 0.15272 0.16377 0.17373 0.18487 0.18753 0.19288 0.20259 0.20366 0.22208 0.27099 0.27299 0.28622 0.29919 0.30159 0.32404 0.33017 0.33071 0.33497 0.34153 0.34200 0.34536 0.34737 0.34804 0.34935 0.34948 0.35077 0.35168 0.35258 0.35533 0.35588 0.35737 0.36765 0.37333 0.43961 0.56565 1.309729061e-10 0.00000000e+00 Linear search 1 2 0.00007567 0.00000000 0.00000000 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 2.88207 2.92309 2.83592 2.07262 2.06737 2.06608 2.06134 2.06189 2.06474 2.06154 2.82571 2.66998 2.88913 2.06339 2.08203 2.84760 2.08019 2.06372 2.54628 2.81155 2.75892 2.04648 2.06942 2.05933 2.07023 2.35834 2.05474 1.94106 2.01186 1.90492 1.86726 1.86973 1.86246 1.96388 1.95764 1.90267 1.89975 1.86833 1.86696 1.88947 1.93949 1.96582 1.88554 1.87924 1.90163 2.10375 2.15601 2.02065 1.98742 1.94205 1.80928 1.94617 1.90712 1.86229 1.97115 1.92205 1.90431 1.88696 1.93234 1.84268 2.06676 2.06261 2.15160 2.10486 2.13038 2.04594 1.92379 1.95971 1.92642 1.89755 1.85645 1.89668 2.13507 1.12819 2.05615 1.94435 2.07510 1.78812 3.11084 0.96180 -1.10250 0.98171 -1.16733 3.05155 -1.11323 3.02092 0.95661 0.95075 -1.11722 3.02665 -3.12140 1.09381 -1.04550 -1.12953 3.08569 0.94638 -2.96035 0.26467 1.15450 -1.90366 -0.84228 2.38275 2.72269 0.50526 -1.49020 -0.49612 -2.71355 1.57418 3.00561 -1.52788 0.06270 -0.05619 1.69350 -2.99911 0.80154 -1.30986 2.95843 3.01683 0.90543 -1.10947 -1.21194 2.95984 0.94494 -0.56947 2.64122 1.56175 -1.51075 -2.71081 0.49988 0.02243 -3.04907 3.09116 0.01966 -1.11050 3.05428 0.93513 2.10379 -0.01462 -2.13376 0.32088 -0.94906 -3.02147 -2.88751 2.12574 0.05333 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00011 0.00013 0.00012 0.00014 0.00010 0.00012 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00000 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00011 0.00013 0.00012 0.00014 0.00010 0.00012 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00000 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00003 2.88207 2.92308 2.83593 2.07261 2.06737 2.06608 2.06134 2.06189 2.06474 2.06154 2.82571 2.66997 2.88912 2.06339 2.08203 2.84760 2.08019 2.06372 2.54629 2.81155 2.75891 2.04648 2.06942 2.05933 2.07023 2.35837 2.05474 1.94105 2.01185 1.90491 1.86726 1.86974 1.86246 1.96387 1.95764 1.90267 1.89975 1.86833 1.86696 1.88948 1.93949 1.96582 1.88554 1.87924 1.90163 2.10375 2.15600 2.02065 1.98741 1.94205 1.80928 1.94616 1.90713 1.86229 1.97115 1.92204 1.90432 1.88695 1.93234 1.84268 2.06676 2.06261 2.15160 2.10486 2.13038 2.04594 1.92379 1.95971 1.92642 1.89755 1.85645 1.89668 2.13507 1.12815 2.05615 1.94436 2.07510 1.78812 3.11084 0.96180 -1.10250 0.98171 -1.16733 3.05154 -1.11322 3.02093 0.95662 0.95074 -1.11723 3.02665 -3.12142 1.09380 -1.04551 -1.12953 3.08568 0.94638 -2.96024 0.26480 1.15462 -1.90352 -0.84218 2.38287 2.72270 0.50528 -1.49018 -0.49613 -2.71355 1.57417 3.00560 -1.52791 0.06265 -0.05618 1.69350 -2.99913 0.80156 -1.30983 2.95846 3.01683 0.90544 -1.10946 -1.21193 2.95986 0.94496 -0.56949 2.64121 1.56172 -1.51077 -2.71083 0.49986 0.02244 -3.04906 3.09117 0.01966 -1.11050 3.05428 0.93513 2.10380 -0.01461 -2.13376 0.32087 -0.94902 -3.02144 -2.88752 2.12578 0.05336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000270 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.686271e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5251 1.5468 1.5007 1.0968 1.094 1.0933 1.0908 1.0911 1.0926 1.0909 1.4953 1.4129 1.5289 1.0919 1.1018 1.5069 1.1008 1.0921 1.3474 1.4878 1.46 1.0829 1.0951 1.0897 1.0955 1.248 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 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 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 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 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 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 25 26 25 26 26 111.2145 115.2709 109.1438 106.9859 107.1274 106.711 112.5218 112.1646 109.0149 108.8477 107.0475 106.9692 108.2588 111.1247 112.6329 108.0336 107.6728 108.9556 120.5359 123.5301 115.7749 113.8708 111.2711 103.6641 111.5074 109.27 106.7011 112.9384 110.1251 109.1092 108.1148 110.7147 105.5777 118.4169 118.1787 123.2775 120.5994 122.0615 117.2236 110.2253 112.2832 110.3757 108.7218 106.367 108.672 122.3302 64.6403 117.8085 111.4031 118.8945 102.4518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 3 3 27 27 1 1 1 10 10 10 1 1 1 5 5 5 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 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 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 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 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 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 5 10 5 10 6 17 18 6 17 18 8 25 26 8 25 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 25 26 4 25 178.2382 55.1074 -63.1688 56.2476 -66.8832 174.8407 -63.7831 173.0861 54.81 54.4738 -64.0121 173.4144 -178.8432 62.6709 -59.9025 -64.7172 176.7969 54.2235 -169.6156 15.1647 66.1481 -109.0717 -48.2588 136.5214 155.9987 28.9493 -85.3821 -28.4256 -155.475 90.1936 172.2086 -87.5411 3.5922 -3.2197 97.0306 -171.8361 45.9249 -75.0494 169.5055 172.8514 51.8771 -63.568 -69.4392 169.5864 54.1413 -32.6281 151.3308 89.4817 -86.5594 -155.3177 28.6412 1.2851 -174.6991 177.1106 1.1264 -63.6267 174.9975 53.5792 120.5384 -0.8374 -122.2557 18.3849 -54.3769 -173.1174 -165.4421 121.7962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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2.098003 2.756005 4.023857 4.854084 4.564844 6.312258 3.320858 2.545070 3.075587 2.433940 2.477117 3.065032 2.474050 2.456817 3.331138 4.067731 4.763867 5.474211 6.699818 6.954034 6.657751 2.754813 3.646269 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:-2.1846,-.1998,-.289;-2.9212,1.1211,-.4856;-2.6936,-.9428,.9687;-.6937,-.0887,-.1591;.1653,-1.3122,-.1946;1.6067,-1.0439,-.6279;2.2141,.151,.0606;1.4095,1.1823,.3841;3.6874,.1689,.2674;-.0211,1.1269,.0981;-2.5563,1.6793,-1.3527;-2.8614,1.7622,.398;-3.9785,.916,-.6591;-3.7759,-1.0534,.8857;-2.4805,-.3727,1.8761;-2.2653,-1.9411,1.0686;-.293,-2.1007,-.795;.159,-1.665,.8492;1.6497,-.8714,-1.7142;2.2063,-1.9389,-.449;1.7957,2.1034,.8027;3.9863,-.6482,.9324;4.0335,1.1106,.6929;4.2078,.0006,-.6818;-.2355,.8791,-1.1061;-.6252,2.0152,.2659;-2.3786,-.8514,-1.1496; 2.9903760 0.7277208 0.6465888 14 -390.947467539 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=418457805. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 8.91D-15 1.19D-09 XBig12= 1.02D-01 1.26D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.91D-15 1.19D-09 XBig12= 7.71D-03 1.66D-02. 78 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 5.13D-05 1.26D-03. 78 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 1.24D-07 3.25D-05. 78 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 1.85D-10 1.32D-06. 49 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 1.63D-13 3.37D-08. 1 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 7.29D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 440 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. PT1558.700S 2026-01-28T16:19:04.000 -10.51130 -10.48322 -10.43552 -10.43278 -10.43129 -10.41562 -10.41063 -10.39066 -10.38626 -10.37861 -1.09932 -1.00775 -0.96906 -0.94981 -0.86924 -0.86463 -0.83153 -0.79529 -0.75402 -0.69186 -0.67607 -0.66402 -0.64474 -0.61819 -0.60453 -0.59472 -0.58268 -0.57562 -0.56510 -0.54594 -0.53964 -0.53776 -0.53509 -0.51457 -0.51067 -0.50136 -0.49636 -0.41715 -0.23235 -0.14029 -0.09372 -0.04747 -0.03067 -0.02614 -0.01157 0.00470 0.01622 0.01792 0.02008 0.03378 0.03586 0.04032 0.04802 0.05316 0.06168 0.06297 0.07217 0.07439 0.07978 0.09647 0.10634 0.12185 0.13971 0.15395 0.19102 0.23340 0.29702 0.33184 0.35351 0.36051 0.37599 0.38426 0.39873 0.40848 0.41372 0.42900 0.44818 0.45461 0.47080 0.48818 0.49568 0.51306 0.53974 0.54387 0.56155 0.57499 0.58782 0.60163 0.61427 0.64120 0.64950 0.66386 0.68429 0.69716 0.70655 0.71413 0.72989 0.74191 0.74676 0.75270 0.75816 0.76558 0.77562 0.79063 0.79283 0.80486 0.81619 0.83219 0.84361 0.85422 0.87050 0.87919 0.90823 0.92434 0.99158 1.01742 1.04894 1.09302 1.11772 1.15507 1.17125 1.22840 1.24661 1.25906 1.29973 1.34660 1.36652 1.39302 1.44386 1.46320 1.49231 1.51513 1.56477 1.58087 1.59490 1.62945 1.65493 1.66146 1.67829 1.68722 1.69999 1.71059 1.73973 1.75851 1.77382 1.79256 1.80285 1.81837 1.83399 1.88249 1.90390 1.91549 1.91697 1.92829 1.94632 1.95837 1.96126 1.97792 1.98346 1.98809 1.99602 2.00479 2.01331 2.03569 2.05654 2.08206 2.09174 2.13723 2.15925 2.17776 2.19532 2.19934 2.22149 2.24805 2.26011 2.27847 2.28741 2.31776 2.35902 2.37739 2.39415 2.39711 2.40613 2.45064 2.48307 2.51253 2.52156 2.54547 2.55536 2.56981 2.58095 2.59340 2.61066 2.63027 2.64834 2.67305 2.69066 2.69969 2.74013 2.75988 2.76262 2.76706 2.78096 2.80317 2.82185 2.85984 2.88592 2.95303 3.05145 3.06869 3.08528 3.11928 3.13119 3.17467 3.21263 3.21961 3.30623 3.31283 3.32911 3.35439 3.35541 3.35982 3.37655 3.40025 3.50217 4.03766 4.11134 4.15943 4.29299 4.34814 4.36617 4.43717 4.45849 4.56665 4.63889 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 -0.180485 -0.423971 -0.405000 0.071467 -0.295328 -0.344725 0.105565 -0.120314 -0.453144 -0.211635 0.155012 0.163370 0.191811 0.194098 0.168051 0.167374 0.199760 0.219536 0.192101 0.198795 0.184903 0.187729 0.178477 0.186731 0.243863 0.231900 0.194059 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 0.013574 0.086222 0.124523 0.071467 0.123968 0.046171 0.105565 0.064590 0.099793 0.264127 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 175.078 -3.730 145.650 0.070 6.478 115.869 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2812 0.0450 -0.7600 0.8116 -34.9732 -50.9896 -57.7843 -0.7653 0.3286 0.7436 12.9425 -3.0739 -9.8686 -0.7653 0.3286 0.7436 9.0848 1.2743 -3.2665 0.7549 -2.2653 2.3640 -1.7172 -1.3251 3.1274 4.2829 -1541.4020 -394.1624 -185.5328 4.0330 10.7984 0.1810 9.7842 -5.7101 -0.3399 -354.7869 -328.7460 -96.8816 1.8066 6.7923 -1.7650 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -390.9474675 3.404E-9 7.522E-7 9.622421,-2.2853774,-7.3370436,-0.568963,0.2443422,0.5528784 C01 [X(C10H17)] -0.1106404 0.0176967 -0.2990086 0.|0.|0.|0.|0.|0. -0.000000886 -0.000001905 -0.000000190 0.000000529 -0.000000156 -0.000000517 -0.000001172 -0.000000545 -0.000001448 0.000001390 -0.000000067 0.000001375 0.000001010 0.000000626 -0.000001277 -0.000000256 0.000000021 -0.000000015 0.000000273 -0.000000082 0.000000778 -0.000000049 0.000000378 0.000000570 0.000000199 0.000000220 0.000000570 -0.000001533 -0.000001057 -0.000002535 -0.000000114 -0.000000133 -0.000000062 -0.000000136 -0.000000334 -0.000000133 -0.000000382 -0.000000493 -0.000000663 0.000000329 -0.000000620 -0.000000900 -0.000000056 -0.000000636 -0.000000451 -0.000000419 -0.000000201 -0.000000708 0.000001044 0.000000345 -0.000000491 -0.000000201 0.000000101 -0.000000126 0.000000274 0.000000932 0.000000253 0.000000334 0.000000475 -0.000000188 -0.000000600 0.000000011 0.000000896 -0.000000230 0.000000483 0.000000713 -0.000000262 0.000000511 0.000001153 -0.000000140 0.000000922 0.000001178 0.000000794 0.000001015 0.000001937 -0.000000232 -0.000000076 0.000000592 0.000000492 0.000000266 -0.000000309 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:-2.2093,-.2069,-.2899;-2.9459,1.114,-.4866;-2.7183,-.9498,.9677;-.7184,-.0958,-.1601;.1406,-1.3193,-.1956;1.582,-1.0509,-.6289;2.1894,.1439,.0596;1.3848,1.1752,.3831;3.6627,.1619,.2664;-.0458,1.1198,.0971;-2.581,1.6723,-1.3537;-2.886,1.7552,.397;-4.0032,.909,-.66;-3.8006,-1.0605,.8847;-2.5052,-.3797,1.8751;-2.29,-1.9482,1.0676;-.3177,-2.1078,-.796;.1343,-1.672,.8482;1.625,-.8785,-1.7152;2.1816,-1.946,-.45;1.771,2.0963,.8017;3.9616,-.6552,.9314;4.0088,1.1035,.6919;4.1832,-.0065,-.6828;-.2602,.872,-1.1071;-.6499,2.0081,.2649;-2.4033,-.8585,-1.1506; Gaussian 16 GINC-EXP-1-22 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:-2.2093,-.2069,-.2899;-2.9459,1.114,-.4866;-2.7183,-.9498,.9677;-.7184,-.0958,-.1601;.1406,-1.3193,-.1956;1.582,-1.0509,-.6289;2.1894,.1439,.0596;1.3848,1.1752,.3831;3.6627,.1619,.2664;-.0458,1.1198,.0971;-2.581,1.6723,-1.3537;-2.886,1.7552,.397;-4.0032,.909,-.66;-3.8006,-1.0605,.8847;-2.5052,-.3797,1.8751;-2.29,-1.9482,1.0676;-.3177,-2.1078,-.796;.1343,-1.672,.8482;1.625,-.8785,-1.7152;2.1816,-1.946,-.45;1.771,2.0963,.8017;3.9616,-.6552,.9314;4.0088,1.1035,.6919;4.1832,-.0065,-.6828;-.2602,.872,-1.1071;-.6499,2.0081,.2649;-2.4033,-.8585,-1.1506; 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 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 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5251 1.5468 1.5007 1.0968 1.094 1.0933 1.0908 1.0911 1.0926 1.0909 1.4953 1.4129 1.5289 1.0919 1.1018 1.5069 1.1008 1.0921 1.3474 1.4878 1.46 1.0829 1.0951 1.0897 1.0955 1.248 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 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 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 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 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 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 25 26 25 26 26 111.2145 115.2709 109.1438 106.9859 107.1274 106.711 112.5218 112.1646 109.0149 108.8477 107.0475 106.9692 108.2588 111.1247 112.6329 108.0336 107.6728 108.9556 120.5359 123.5301 115.7749 113.8708 111.2711 103.6641 111.5074 109.27 106.7011 112.9384 110.1251 109.1092 108.1148 110.7147 105.5777 118.4169 118.1787 123.2775 120.5994 122.0615 117.2236 110.2253 112.2832 110.3757 108.7218 106.367 108.672 122.3302 64.6403 117.8085 111.4031 118.8945 102.4518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 3 3 27 27 1 1 1 10 10 10 1 1 1 5 5 5 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 7 21 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 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 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 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 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 5 10 5 10 6 17 18 6 17 18 8 25 26 8 25 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 25 26 4 25 26 178.2382 55.1074 -63.1688 56.2476 -66.8832 174.8407 -63.7831 173.0861 54.81 54.4738 -64.0121 173.4144 -178.8432 62.6709 -59.9025 -64.7172 176.7969 54.2235 -169.6156 15.1647 66.1481 -109.0717 -48.2588 136.5214 155.9987 28.9493 -85.3821 -28.4256 -155.475 90.1936 172.2086 -87.5411 3.5922 -3.2197 97.0306 -171.8361 45.9249 -75.0494 169.5055 172.8514 51.8771 -63.568 -69.4392 169.5864 54.1413 -32.6281 151.3308 89.4817 -86.5594 -155.3177 28.6412 1.2851 -174.6991 177.1106 1.1264 -63.6267 174.9975 53.5792 120.5384 -0.8374 -122.2557 18.3849 -54.3769 -173.1174 -165.4421 121.7962 3.0557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01783 0.00209 0.00245 0.00283 0.00306 0.00426 0.00754 0.01105 0.01584 0.01825 0.02045 0.03231 0.03535 0.03702 0.03796 0.04219 0.04359 0.04450 0.04547 0.04637 0.04793 0.04910 0.05328 0.05371 0.05423 0.05718 0.07726 0.07922 0.08964 0.10457 0.10877 0.11949 0.12040 0.12503 0.12532 0.13060 0.13450 0.13861 0.14124 0.14601 0.15272 0.16377 0.17373 0.18487 0.18753 0.19288 0.20259 0.20366 0.22208 0.27099 0.27299 0.28622 0.29919 0.30159 0.32404 0.33017 0.33071 0.33497 0.34153 0.34200 0.34536 0.34737 0.34804 0.34935 0.34948 0.35077 0.35168 0.35258 0.35533 0.35588 0.35737 0.36765 0.37333 0.43961 0.56565 A47 R26 D33 D63 D66 1 0.46785 -0.41041 0.27966 -0.27816 -0.26283 D65 D34 D62 D64 D36 Angle between quadratic step and forces= 77.00 degrees. 1 2 0.00007602 0.00000000 0.00000000 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 2.88207 2.92309 2.83592 2.07262 2.06737 2.06608 2.06134 2.06189 2.06474 2.06154 2.82571 2.66998 2.88913 2.06339 2.08203 2.84760 2.08019 2.06372 2.54628 2.81155 2.75892 2.04648 2.06942 2.05933 2.07023 2.35834 2.05474 1.94106 2.01186 1.90492 1.86726 1.86973 1.86246 1.96388 1.95764 1.90267 1.89975 1.86833 1.86696 1.88947 1.93949 1.96582 1.88554 1.87924 1.90163 2.10375 2.15601 2.02065 1.98742 1.94205 1.80928 1.94617 1.90712 1.86229 1.97115 1.92205 1.90431 1.88696 1.93234 1.84268 2.06676 2.06261 2.15160 2.10486 2.13038 2.04594 1.92379 1.95971 1.92642 1.89755 1.85645 1.89668 2.13507 1.12819 2.05615 1.94435 2.07510 1.78812 3.11084 0.96180 -1.10250 0.98171 -1.16733 3.05155 -1.11323 3.02092 0.95661 0.95075 -1.11722 3.02665 -3.12140 1.09381 -1.04550 -1.12953 3.08569 0.94638 -2.96035 0.26467 1.15450 -1.90366 -0.84228 2.38275 2.72269 0.50526 -1.49020 -0.49612 -2.71355 1.57418 3.00561 -1.52788 0.06270 -0.05619 1.69350 -2.99911 0.80154 -1.30986 2.95843 3.01683 0.90543 -1.10947 -1.21194 2.95984 0.94494 -0.56947 2.64122 1.56175 -1.51075 -2.71081 0.49988 0.02243 -3.04907 3.09116 0.01966 -1.11050 3.05428 0.93513 2.10379 -0.01462 -2.13376 0.32088 -0.94906 -3.02147 -2.88751 2.12574 0.05333 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00011 0.00013 0.00012 0.00014 0.00010 0.00012 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00004 0.00001 -0.00000 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00011 0.00013 0.00012 0.00014 0.00010 0.00012 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00004 0.00001 -0.00000 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00003 2.88207 2.92308 2.83593 2.07261 2.06737 2.06608 2.06134 2.06189 2.06474 2.06154 2.82571 2.66997 2.88912 2.06339 2.08203 2.84760 2.08019 2.06372 2.54629 2.81155 2.75891 2.04648 2.06942 2.05933 2.07023 2.35837 2.05474 1.94105 2.01185 1.90491 1.86726 1.86974 1.86246 1.96387 1.95764 1.90267 1.89975 1.86833 1.86696 1.88948 1.93949 1.96582 1.88554 1.87924 1.90163 2.10375 2.15600 2.02065 1.98741 1.94205 1.80928 1.94616 1.90713 1.86229 1.97115 1.92204 1.90432 1.88695 1.93234 1.84268 2.06676 2.06261 2.15160 2.10486 2.13038 2.04594 1.92379 1.95971 1.92642 1.89755 1.85645 1.89668 2.13507 1.12815 2.05615 1.94436 2.07510 1.78812 3.11084 0.96180 -1.10251 0.98171 -1.16733 3.05154 -1.11322 3.02093 0.95662 0.95074 -1.11723 3.02665 -3.12142 1.09380 -1.04551 -1.12953 3.08568 0.94638 -2.96024 0.26481 1.15462 -1.90352 -0.84218 2.38287 2.72270 0.50528 -1.49018 -0.49613 -2.71355 1.57417 3.00560 -1.52791 0.06265 -0.05618 1.69350 -2.99913 0.80156 -1.30983 2.95846 3.01683 0.90544 -1.10946 -1.21193 2.95986 0.94496 -0.56949 2.64121 1.56172 -1.51077 -2.71083 0.49986 0.02244 -3.04906 3.09117 0.01966 -1.11050 3.05428 0.93513 2.10380 -0.01461 -2.13376 0.32087 -0.94902 -3.02144 -2.88752 2.12578 0.05336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000271 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.708630e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5251 1.5468 1.5007 1.0968 1.094 1.0933 1.0908 1.0911 1.0926 1.0909 1.4953 1.4129 1.5289 1.0919 1.1018 1.5069 1.1008 1.0921 1.3474 1.4878 1.46 1.0829 1.0951 1.0897 1.0955 1.248 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 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 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 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 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 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 25 26 25 26 26 111.2145 115.2709 109.1438 106.9859 107.1274 106.711 112.5218 112.1646 109.0149 108.8477 107.0475 106.9692 108.2588 111.1247 112.6329 108.0336 107.6728 108.9556 120.5359 123.5301 115.7749 113.8708 111.2711 103.6641 111.5074 109.27 106.7011 112.9384 110.1251 109.1092 108.1148 110.7147 105.5777 118.4169 118.1787 123.2775 120.5994 122.0615 117.2236 110.2253 112.2832 110.3757 108.7218 106.367 108.672 122.3302 64.6403 117.8085 111.4031 118.8945 102.4518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 3 3 27 27 1 1 1 10 10 10 1 1 1 5 5 5 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 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 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 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 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 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 5 10 5 10 6 17 18 6 17 18 8 25 26 8 25 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 25 26 4 25 178.2382 55.1074 -63.1688 56.2476 -66.8832 174.8407 -63.7831 173.0861 54.81 54.4738 -64.0121 173.4144 -178.8432 62.6709 -59.9025 -64.7172 176.7969 54.2235 -169.6156 15.1647 66.1481 -109.0717 -48.2588 136.5214 155.9987 28.9493 -85.3821 -28.4256 -155.475 90.1936 172.2086 -87.5411 3.5922 -3.2197 97.0306 -171.8361 45.9249 -75.0494 169.5055 172.8514 51.8771 -63.568 -69.4392 169.5864 54.1413 -32.6281 151.3308 89.4817 -86.5594 -155.3177 28.6412 1.2851 -174.6991 177.1106 1.1264 -63.6267 174.9975 53.5792 120.5384 -0.8374 -122.2557 18.3849 -54.3769 -173.1174 -165.4421 121.7962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 542.7332495309 27 27 27 1.00e+00 60 F 0.000000 1.525126 0.000000 1.546831 2.534961 0.000000 1.500707 2.555830 2.449714 0.000000 2.601598 3.941075 3.108539 1.495301 0.000000 3.898874 5.020876 4.588235 2.534483 1.528860 0.000000 4.426522 5.254629 5.109490 2.925912 2.530595 1.506887 0.000000 3.909105 4.417638 4.657630 2.516755 2.847047 2.453322 1.347434 0.000000 5.909802 6.719167 6.514972 4.409290 3.848694 2.569377 1.487810 2.495821 0.000000 2.567259 2.958316 3.490526 1.412890 2.463644 2.808692 2.439219 1.459958 3.833914 0.000000 2.191126 1.094003 3.504750 2.832007 4.206859 5.027089 5.204823 4.357915 6.624925 2.972809 0.000000 2.186211 1.093322 2.769630 2.904363 4.354751 5.374931 5.335746 4.310088 6.741023 2.925875 1.779046 0.000000 2.144751 1.090815 2.784846 3.471220 4.727717 5.919116 6.281016 5.494495 7.757673 4.034684 1.756820 1.755385 0.000000 2.154246 2.709127 1.091106 3.394501 4.094769 5.591387 6.165400 5.669136 7.587979 4.412816 3.737141 3.000391 2.511184 0.000000 2.191962 2.828919 1.092613 2.723097 3.488613 4.839958 5.060572 4.447027 6.397154 3.385017 3.826442 2.624415 3.214257 1.767042 0.000000 2.209424 3.496078 1.090919 2.721885 2.810520 4.321531 5.045638 4.871222 6.366231 3.923132 4.365227 3.810472 3.752702 1.761626 1.777156 0.000000 2.729013 4.169285 3.195986 2.147745 1.091899 2.180299 3.476779 3.881627 4.703565 3.359876 4.440946 4.789752 4.764601 4.006527 3.860800 2.718199 0.000000 2.989085 4.362512 2.945089 2.056251 1.101764 2.159422 2.853580 3.144347 4.018804 2.896687 4.837948 4.590420 5.104414 3.982371 3.113139 2.449893 1.759991 0.000000 4.145459 5.135518 5.105683 2.919347 2.169620 1.100787 2.124601 2.945930 3.026740 3.173244 4.932333 5.634505 5.998760 6.019205 5.495252 4.921001 2.475958 3.069670 0.000000 4.725472 5.971287 5.197243 3.452085 2.150166 1.092075 2.151164 3.327287 2.673920 3.828769 6.049020 6.332203 6.815120 6.192942 5.461221 4.722138 2.528337 2.439577 1.746430 0.000000 4.726476 4.987418 5.427777 3.453636 3.913986 3.462297 2.130149 1.082949 2.758072 2.179636 4.875042 4.687056 6.073539 6.404346 5.056550 5.737650 4.958813 4.108676 3.899475 4.251521 0.000000 6.306574 7.270131 6.686519 4.838019 4.038724 2.872912 2.130572 3.207962 1.095092 4.461594 7.310589 7.279140 8.271445 7.772944 6.541077 6.385384 4.838018 3.960901 3.537504 2.596672 3.519431 0.000000 6.430086 7.053864 7.038927 4.950790 4.649810 3.503642 2.151906 2.643042 1.089748 4.097987 6.923390 6.931835 8.127542 8.106004 6.784677 7.009224 5.589718 4.768600 3.924898 3.733903 2.450563 1.775630 0.000000 6.407663 7.219268 7.158518 4.930119 4.278236 2.803554 2.132775 3.219180 1.095517 4.445284 7.001580 7.364972 8.237371 8.204196 7.170473 6.981131 4.968519 4.637970 2.893155 2.796807 3.527571 1.753711 1.775422 0.000000 2.372899 2.767053 3.696747 1.429443 2.406913 2.705572 2.809264 2.240251 4.216621 1.247980 2.467230 3.152309 3.769713 4.498472 3.936976 4.099118 2.996510 3.232762 2.643566 3.786194 3.044406 4.930684 4.638351 4.549221 0.000000 2.765127 2.576023 3.677205 2.147537 3.450891 3.890766 3.402812 2.201781 4.691171 1.087321 2.542029 2.254273 3.648019 4.441594 3.425870 4.357375 4.263384 3.807736 4.174804 4.915633 2.481310 5.366915 4.764881 5.321200 1.823428 0.000000 1.096781 2.150825 2.143563 2.098003 2.756005 4.023857 4.854084 4.564844 6.312258 3.320858 2.545070 3.075587 2.433940 2.477117 3.065032 2.474050 2.456817 3.331138 4.067731 4.763867 5.474211 6.699818 6.954034 6.657751 2.754813 3.646269 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:-2.1846,-.1998,-.289;-2.9212,1.1211,-.4856;-2.6936,-.9428,.9687;-.6937,-.0887,-.1591;.1653,-1.3122,-.1946;1.6067,-1.0439,-.6279;2.2141,.151,.0606;1.4095,1.1823,.3841;3.6874,.1689,.2674;-.0211,1.1269,.0981;-2.5563,1.6793,-1.3527;-2.8614,1.7622,.398;-3.9785,.916,-.6591;-3.7759,-1.0534,.8857;-2.4805,-.3727,1.8761;-2.2653,-1.9411,1.0686;-.293,-2.1007,-.795;.159,-1.665,.8492;1.6497,-.8714,-1.7142;2.2063,-1.9389,-.449;1.7957,2.1034,.8027;3.9863,-.6482,.9324;4.0335,1.1106,.6929;4.2078,.0006,-.6818;-.2355,.8791,-1.1061;-.6252,2.0152,.2659;-2.3786,-.8514,-1.1496; 2.9903760 0.7277208 0.6465888 1 -390.947467539 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=418457805. 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 7.64D+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= 9.87D+00 6.41D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 6.59D-02 6.66D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 1.79D-04 2.04D-03. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 2.46D-07 5.01D-05. 43 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 2.29D-10 2.01D-06. 3 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 2.14D-13 5.44D-08. 1 vectors produced by pass 7 Test12= 8.91D-15 1.19D-09 XBig12= 2.38D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 452 with 84 vectors. Isotropic polarizability for W= 0.000000 105.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1467S 2026-01-28T16:19:54.000 -10.51130 -10.48322 -10.43552 -10.43278 -10.43129 -10.41562 -10.41063 -10.39066 -10.38626 -10.37861 -1.09932 -1.00775 -0.96906 -0.94981 -0.86923 -0.86463 -0.83153 -0.79529 -0.75402 -0.69186 -0.67607 -0.66402 -0.64474 -0.61819 -0.60453 -0.59472 -0.58268 -0.57562 -0.56510 -0.54594 -0.53964 -0.53776 -0.53509 -0.51457 -0.51067 -0.50136 -0.49636 -0.41715 -0.23235 -0.14029 -0.09372 -0.04747 -0.03067 -0.02614 -0.01157 0.00470 0.01622 0.01792 0.02008 0.03378 0.03586 0.04032 0.04802 0.05316 0.06168 0.06297 0.07217 0.07439 0.07978 0.09647 0.10634 0.12185 0.13971 0.15395 0.19102 0.23340 0.29702 0.33184 0.35351 0.36051 0.37599 0.38426 0.39873 0.40848 0.41372 0.42900 0.44818 0.45461 0.47080 0.48818 0.49568 0.51306 0.53974 0.54387 0.56155 0.57499 0.58782 0.60163 0.61427 0.64121 0.64950 0.66386 0.68429 0.69716 0.70655 0.71413 0.72989 0.74191 0.74676 0.75270 0.75816 0.76558 0.77562 0.79063 0.79283 0.80486 0.81619 0.83219 0.84361 0.85422 0.87050 0.87919 0.90823 0.92434 0.99158 1.01742 1.04894 1.09302 1.11772 1.15507 1.17125 1.22840 1.24661 1.25906 1.29973 1.34660 1.36652 1.39302 1.44386 1.46320 1.49231 1.51513 1.56477 1.58087 1.59490 1.62945 1.65493 1.66146 1.67829 1.68722 1.69999 1.71059 1.73973 1.75851 1.77382 1.79256 1.80285 1.81837 1.83399 1.88249 1.90390 1.91549 1.91697 1.92829 1.94632 1.95837 1.96126 1.97792 1.98346 1.98809 1.99602 2.00479 2.01331 2.03569 2.05654 2.08206 2.09174 2.13723 2.15925 2.17776 2.19532 2.19934 2.22149 2.24805 2.26011 2.27847 2.28741 2.31776 2.35902 2.37739 2.39415 2.39711 2.40613 2.45064 2.48307 2.51253 2.52156 2.54547 2.55536 2.56981 2.58095 2.59340 2.61066 2.63027 2.64834 2.67305 2.69066 2.69969 2.74013 2.75988 2.76262 2.76706 2.78096 2.80317 2.82185 2.85984 2.88592 2.95303 3.05145 3.06869 3.08528 3.11928 3.13119 3.17467 3.21263 3.21961 3.30623 3.31283 3.32911 3.35439 3.35541 3.35982 3.37655 3.40025 3.50217 4.03766 4.11134 4.15943 4.29299 4.34814 4.36617 4.43717 4.45849 4.56665 4.63889 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 -0.180485 -0.423971 -0.405000 0.071466 -0.295328 -0.344725 0.105566 -0.120313 -0.453144 -0.211635 0.155012 0.163370 0.191811 0.194098 0.168051 0.167374 0.199760 0.219536 0.192101 0.198795 0.184903 0.187729 0.178477 0.186730 0.243863 0.231900 0.194059 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 0.013574 0.086222 0.124523 0.071466 0.123968 0.046171 0.105566 0.064590 0.099793 0.264127 1.00000 141.837 -0.919 97.290 0.228 3.109 76.174 175.078 -3.730 145.650 0.070 6.478 115.869 -573.2851 -10.3898 -5.1185 -0.0007 -0.0006 -0.0003 3.1218 60.2313 86.1147 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 -573.2850 60.2310 86.1142 159.8858 171.3974 200.1219 220.9310 260.2778 284.2358 311.8450 338.4756 387.2838 430.8503 442.9659 499.5823 534.5087 618.2951 692.1396 771.3753 781.3072 837.7915 890.3850 941.6496 951.3475 968.8767 980.3790 982.7725 1005.2233 1050.1736 1063.5209 1072.6881 1110.0757 1140.6224 1159.0447 1184.9186 1203.1645 1233.5151 1236.1123 1281.1351 1304.8035 1334.5299 1349.5018 1371.1119 1411.4900 1417.8035 1432.9940 1436.2011 1446.7723 1456.8228 1480.6424 1486.2036 1489.6350 1497.1456 1505.3030 1522.4010 1525.4013 1554.5607 1708.1767 2188.4570 3031.8211 3042.8135 3066.8014 3074.7204 3077.7736 3088.1575 3131.7900 3144.7020 3149.8056 3155.7833 3178.2432 3180.0979 3186.7197 3189.8078 3216.0970 3253.0727 1.4660 2.6244 2.9938 2.0981 1.0773 2.8205 1.4501 1.4152 1.1138 2.6736 2.4966 2.0754 2.6029 2.7909 2.6157 2.1706 2.9035 3.0178 2.1012 2.8883 1.2373 2.5302 1.2124 1.7567 1.4005 1.4875 1.6749 1.8772 1.7207 1.5823 1.6907 1.9891 1.6543 1.7616 1.2748 1.8011 1.5090 1.6120 1.3288 1.3847 1.2929 1.6011 1.5489 1.3720 1.2843 1.6795 1.6609 1.3317 1.1255 1.0647 1.0711 1.0993 1.0439 1.0529 1.0498 1.0722 3.6573 5.8845 1.0740 1.0718 1.0693 1.0392 1.0501 1.0704 1.0370 1.0991 1.0920 1.0933 1.1034 1.1025 1.1018 1.1034 1.1022 1.0895 1.0935 0.2839 0.0056 0.0131 0.0316 0.0186 0.0666 0.0417 0.0565 0.0530 0.1532 0.1685 0.1834 0.2847 0.3227 0.3846 0.3654 0.6540 0.8518 0.7366 1.0388 0.5117 1.1819 0.6334 0.9368 0.7746 0.8423 0.9531 1.1176 1.1181 1.0545 1.1462 1.4441 1.2681 1.3943 1.0546 1.5362 1.3528 1.4513 1.2850 1.3890 1.3567 1.7180 1.7156 1.6105 1.5211 2.0320 2.0185 1.6423 1.4074 1.3752 1.3939 1.4372 1.3786 1.4057 1.4336 1.4699 5.2075 10.1163 3.0305 5.8045 5.8330 5.7589 5.8491 5.9740 5.8268 6.3516 6.3626 6.3906 6.4746 6.5617 6.5651 6.6021 6.6073 6.6393 6.8180 711.0448 0.0990 0.0987 3.8123 1.0996 0.7122 0.0313 0.4075 0.0437 0.6300 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