Gaussian 16 GINC-EXP-2-38 CLIN7 TS A?B ES64L-G16RevC.01 19-Nov-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 38 38 235 (6D, 7F) 6-31G(d,p) 75 75 75 75 75 C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] RmPW1PW91 6-31G(d,p) FTS # opt=(calcfc,ts,noeigen,maxstep=7,notrust) freq=noraman mpw1pw91/6-31g(d,p) 120.107 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4169,-.0817,-.3581;-1.483,.6478,-1.6313;-2.1186,-1.3716,-.3073;-.9033,.6012,.8694;.0929,1.7283,.5741;1.3484,1.1869,-.143;1.5056,-.3072,-.0806;.8309,-1.0486,.8314;2.512,-.9128,-1.0076;-.2086,-.4451,1.741;-.4822,.9619,-1.949;-2.0187,1.5932,-1.4578;-1.9685,.0894,-2.4295;-1.889,-1.9778,-1.1883;-3.1889,-1.121,-.4146;-1.9894,-1.9446,.6052;-1.8008,1.0278,1.3561;.362,2.17,1.5357;-.3617,2.5349,-.0065;2.2424,1.6362,.3061;1.3886,1.5081,-1.1916;1.0633,-2.1056,.9318;2.2592,-.7057,-2.0534;2.5923,-1.9927,-.8783;3.5008,-.4738,-.8374;.2325,.02,2.6295;-.8976,-1.2037,2.114; g16 Output=CL_P02_mono_A–B.log nprocshared=8 mem=16GB chk=mono_A-B.chk # opt=(calcfc,ts,noeigen,maxstep=7,notrust) freq=noraman mpw1pw91/6-31 1/5=1,8=7,9=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=7,9=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=7,9=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 TS A?B 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 11 12 13 14 15 16 5 10 17 6 18 19 7 20 21 8 9 10 22 23 24 25 26 27 1.4689 1.4692 1.4956 1.0959 1.1004 1.0885 1.0938 1.1045 1.0852 1.5329 1.5288 1.1064 1.5439 1.0919 1.0929 1.5037 1.0968 1.0974 1.3552 1.4963 1.5073 1.0869 1.0956 1.0906 1.0953 1.0956 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 7 7 10 7 7 7 23 23 24 4 4 4 8 8 26 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 10 10 10 3 4 4 11 12 13 12 13 13 14 15 16 15 16 16 5 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 10 22 22 23 24 25 24 25 25 8 26 27 26 27 27 116.393 120.0044 122.4441 110.645 108.1697 113.6355 104.1305 109.9846 109.8287 111.0069 105.0862 115.8356 104.5309 111.08 108.4677 113.6263 108.1498 104.9831 108.5231 109.1717 112.4352 111.1081 106.7365 112.0027 110.5178 110.5054 105.7728 114.469 109.2065 111.7767 107.7457 109.0694 103.9759 121.2931 116.5346 122.0354 122.0382 119.1861 118.7537 111.085 112.1357 110.4097 108.4989 106.3126 108.1799 104.0809 110.7771 112.5744 112.4457 111.3222 105.8044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 9 9 6 6 6 8 8 8 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 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 14 15 16 14 15 16 5 10 17 5 10 17 6 18 19 6 18 19 6 18 19 8 26 27 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 10 22 10 22 23 24 25 23 24 25 4 26 27 4 26 27 -130.1897 116.3426 -5.8882 61.811 -51.6567 -173.8874 46.7616 -65.6881 174.6403 -145.5579 101.9924 -17.6792 -27.5663 -148.1172 91.6517 165.1838 44.6329 -75.5982 -61.6089 177.8332 62.5143 58.7316 -61.8263 -177.1452 -178.4068 61.0353 -54.2837 55.8747 176.9512 -64.8065 -67.8104 53.2661 171.5085 171.3232 -67.6003 50.642 -15.1125 -135.9855 109.5219 103.1855 -17.6875 -132.1801 -140.0816 99.0453 -15.4472 -17.737 166.432 103.9397 -71.8913 -143.793 40.3761 6.0106 -172.257 -178.3898 3.3427 -60.4043 177.9978 57.2841 123.7983 2.2004 -118.5133 36.5139 -83.441 158.0316 -145.2113 94.8338 -23.6936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 399 235 567.1696274866 27 1.00e+00 60 F Berny optimization. saddle point Step number 4 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00262 0.00141 0.00188 0.00262 0.00526 0.00711 0.00835 0.01499 0.01663 0.02035 0.02752 0.03191 0.03758 0.03896 0.04070 0.04331 0.04472 0.04549 0.04748 0.04872 0.05239 0.05506 0.05545 0.05793 0.06628 0.07132 0.07209 0.07619 0.07982 0.08825 0.10500 0.11191 0.11915 0.11967 0.12203 0.12482 0.12645 0.13471 0.14264 0.14313 0.15133 0.15470 0.17537 0.18879 0.19400 0.20475 0.21650 0.25446 0.25903 0.26210 0.29464 0.30349 0.30995 0.31774 0.32636 0.33096 0.33204 0.33457 0.33940 0.34062 0.34153 0.34205 0.34498 0.34684 0.34810 0.35025 0.35118 0.35512 0.35787 0.36031 0.36400 0.36716 0.37507 0.39906 0.54248 1.521228872e-09 -1.15991927e-08 Linear search 1 2 0.00030087 0.00000009 0.00000009 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 2.77639 2.77620 2.82531 2.07440 2.07510 2.05697 2.06666 2.08713 2.05042 2.89945 2.88602 2.09037 2.91333 2.06291 2.06476 2.84047 2.07204 2.07412 2.55881 2.82718 2.84662 2.05338 2.07005 2.06044 2.06930 2.06994 2.06141 2.03088 2.08965 2.14404 1.91114 1.90770 1.98335 1.81871 1.90827 1.92743 1.93858 1.83090 2.02282 1.82510 1.93889 1.89291 1.97890 1.89154 1.83104 1.89347 1.90247 1.96760 1.93626 1.86109 1.95685 1.93036 1.92949 1.84668 1.99555 1.90652 1.95044 1.88286 1.90439 1.81411 2.11969 2.03342 2.12766 2.13312 2.07872 2.07112 1.93961 1.95765 1.92675 1.89385 1.85489 1.88737 1.81694 1.93498 1.96276 1.96277 1.94375 1.84572 -2.15616 2.14487 -0.01681 1.18567 -0.79648 -2.95816 0.78164 -1.18060 3.01580 -2.56702 1.75392 -0.33286 -0.51435 -2.61764 1.55968 2.84099 0.73770 -1.36816 -1.05948 3.12062 1.10722 1.04272 -1.06036 -3.07377 -3.09191 1.08819 -0.92521 0.97749 3.09198 -1.12893 -1.17810 0.93639 2.99866 2.99633 -1.17236 0.88991 -0.29011 -2.40158 1.88402 1.77139 -0.34008 -2.33766 -2.47231 1.69940 -0.29818 -0.29187 2.92296 1.83264 -1.23571 -2.49026 0.72457 0.11066 -3.00791 -3.10815 0.05647 -1.04315 3.11657 1.01048 2.17205 0.04858 -2.05752 0.62132 -1.47452 2.74043 -2.54321 1.64414 -0.42409 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00003 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00016 -0.00018 0.00001 -0.00002 0.00011 -0.00008 -0.00005 0.00007 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00006 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00097 -0.00094 -0.00071 -0.00096 -0.00093 -0.00070 0.00058 0.00060 0.00051 0.00058 0.00061 0.00051 0.00020 0.00015 0.00023 0.00020 0.00016 0.00023 -0.00007 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 -0.00008 -0.00007 -0.00006 0.00015 0.00016 0.00015 0.00009 0.00011 0.00009 0.00009 0.00011 0.00009 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 0.00010 0.00009 0.00011 0.00010 0.00010 0.00009 -0.00003 0.00002 -0.00002 0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00010 -0.00011 -0.00010 -0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00016 -0.00018 0.00001 -0.00002 0.00011 -0.00008 -0.00005 0.00007 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00006 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00097 -0.00094 -0.00071 -0.00096 -0.00093 -0.00070 0.00058 0.00060 0.00051 0.00058 0.00061 0.00051 0.00020 0.00015 0.00023 0.00020 0.00016 0.00023 -0.00007 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 -0.00008 -0.00007 -0.00006 0.00015 0.00016 0.00015 0.00009 0.00011 0.00009 0.00009 0.00011 0.00009 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 0.00010 0.00009 0.00011 0.00010 0.00010 0.00009 -0.00003 0.00002 -0.00002 0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00010 -0.00011 -0.00010 2.77638 2.77620 2.82529 2.07437 2.07513 2.05697 2.06667 2.08712 2.05042 2.89944 2.88604 2.09038 2.91334 2.06291 2.06477 2.84048 2.07203 2.07412 2.55880 2.82719 2.84662 2.05337 2.07004 2.06044 2.06930 2.06995 2.06141 2.03088 2.08967 2.14401 1.91130 1.90753 1.98336 1.81869 1.90838 1.92735 1.93854 1.83096 2.02281 1.82507 1.93887 1.89296 1.97894 1.89155 1.83102 1.89348 1.90250 1.96754 1.93628 1.86109 1.95684 1.93034 1.92949 1.84668 1.99556 1.90652 1.95044 1.88287 1.90438 1.81410 2.11969 2.03341 2.12767 2.13314 2.07872 2.07110 1.93961 1.95765 1.92675 1.89384 1.85489 1.88737 1.81699 1.93496 1.96275 1.96277 1.94374 1.84572 -2.15713 2.14393 -0.01751 1.18471 -0.79741 -2.95886 0.78222 -1.18000 3.01631 -2.56643 1.75453 -0.33235 -0.51416 -2.61749 1.55991 2.84119 0.73786 -1.36792 -1.05955 3.12057 1.10717 1.04269 -1.06038 -3.07378 -3.09199 1.08812 -0.92528 0.97764 3.09215 -1.12878 -1.17801 0.93649 2.99875 2.99642 -1.17226 0.89000 -0.29018 -2.40167 1.88395 1.77132 -0.34017 -2.33774 -2.47238 1.69931 -0.29826 -0.29177 2.92305 1.83275 -1.23561 -2.49017 0.72466 0.11063 -3.00789 -3.10817 0.05650 -1.04319 3.11653 1.01044 2.17199 0.04853 -2.05756 0.62126 -1.47458 2.74039 -2.54331 1.64403 -0.42419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001549 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.038981e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 11 12 13 14 15 16 5 10 17 6 18 19 7 20 21 8 9 10 22 23 24 25 26 27 1.4692 1.4691 1.4951 1.0977 1.0981 1.0885 1.0936 1.1045 1.085 1.5343 1.5272 1.1062 1.5417 1.0916 1.0926 1.5031 1.0965 1.0976 1.3541 1.4961 1.5064 1.0866 1.0954 1.0903 1.095 1.0954 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 7 7 10 7 7 7 23 23 24 4 4 4 8 8 26 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 10 10 10 3 4 4 11 12 13 12 13 13 14 15 16 15 16 16 5 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 10 22 22 23 24 25 24 25 25 8 26 27 26 27 27 116.3609 119.7279 122.8445 109.5002 109.3033 113.6378 104.2043 109.3358 110.4336 111.0727 104.9028 115.899 104.5704 111.09 108.456 113.3827 108.3774 104.911 108.4877 109.0037 112.7351 110.9392 106.6325 112.1193 110.6013 110.5514 105.807 114.3368 109.2356 111.7517 107.8802 109.1138 103.9408 121.4492 116.5064 121.9061 122.2189 119.1019 118.6664 111.1316 112.1652 110.3947 108.5094 106.2771 108.1385 104.1032 110.8663 112.4578 112.4584 111.3689 105.7518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 9 9 6 6 6 8 8 8 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 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 14 15 16 14 15 16 5 10 17 5 10 17 6 18 19 6 18 19 6 18 19 8 26 27 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 10 22 10 22 23 24 25 23 24 25 4 26 27 4 26 -123.5388 122.8922 -0.9631 67.934 -45.635 -169.4903 44.7847 -67.6437 172.7926 -147.0793 100.4923 -19.0714 -29.4703 -149.9799 89.3631 162.7769 42.2673 -78.3897 -60.7038 178.7985 63.439 59.7434 -60.7543 -176.1138 -177.1537 62.3486 -53.0109 56.0063 177.1577 -64.6827 -67.5004 53.6509 171.8106 171.6771 -67.1716 50.9881 -16.622 -137.6005 107.9465 101.4933 -19.4852 -133.9382 -141.653 97.3685 -17.0845 -16.7229 167.4734 105.0025 -70.8012 -142.6815 41.5148 6.3402 -172.3403 -178.0837 3.2358 -59.7679 178.5665 57.896 124.4491 2.7836 -117.887 35.5989 -84.484 157.0153 -145.7151 94.2021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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Keep R1 ints in memory in canonical form, NReq=393010415. 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= 9.51D-02 1.64D-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= 5.19D-03 1.83D-02. 78 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 3.67D-05 9.94D-04. 78 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 1.06D-07 4.24D-05. 78 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 1.24D-10 1.18D-06. 49 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 1.08D-13 3.32D-08. 1 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 9.75D-17 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 440 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000892392 -0.000235272 0.000278616 -0.000114047 0.000195976 -0.000214390 -0.000080517 -0.000103823 -0.000143136 -0.000247027 0.000352389 0.000488234 0.000259252 0.000047905 -0.000028452 -0.000111106 -0.000232616 0.000134035 -0.000715787 -0.000288692 0.000559384 0.000168523 0.000442867 -0.000809725 -0.000269704 -0.000155042 0.000137063 0.000366933 -0.000049465 -0.000152692 -0.000034182 -0.000085292 0.000047651 0.000097009 -0.000156559 0.000058975 0.000051997 0.000081542 0.000009978 -0.000018749 -0.000014620 0.000052668 0.000266359 -0.000023628 0.000037250 0.000012833 0.000031607 -0.000032859 0.000180397 -0.000027854 -0.000133511 -0.000053802 -0.000122069 -0.000150125 -0.000027843 -0.000117594 0.000038616 -0.000183713 -0.000032924 -0.000096450 -0.000079901 0.000066010 -0.000004546 -0.000076958 0.000267844 -0.000024274 0.000078283 0.000020177 0.000119252 0.000032374 0.000189838 -0.000028361 -0.000180572 -0.000070202 -0.000010211 -0.000097938 -0.000083199 -0.000081419 -0.000114507 0.000102696 -0.000051569 0.000892392 0.000228523 7 -390.945782957 PT1606.500S 2025-11-19T15:18:27.000 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 0.225934 0.188046 0.203526 -0.005589 0.087729 0.044080 0.098801 -0.003182 0.071472 0.089182 1.00000 -10.53625 -10.43852 -10.42953 -10.42873 -10.41590 -10.40477 -10.40347 -10.40322 -10.39768 -10.36982 -1.07114 -1.00713 -0.94914 -0.93403 -0.90500 -0.85797 -0.80479 -0.79492 -0.72508 -0.69219 -0.67667 -0.64501 -0.63512 -0.63313 -0.60603 -0.59317 -0.58454 -0.57543 -0.56659 -0.56335 -0.55744 -0.54623 -0.53889 -0.51620 -0.50017 -0.48870 -0.47512 -0.40052 -0.27615 -0.12921 -0.07359 -0.03261 -0.02910 -0.02310 -0.01650 -0.00321 0.00474 0.00551 0.01629 0.02970 0.04000 0.04642 0.05237 0.06124 0.06364 0.07280 0.07969 0.08303 0.09768 0.10850 0.11957 0.13624 0.14722 0.15138 0.17475 0.21942 0.29843 0.33003 0.34453 0.35459 0.36668 0.38024 0.38916 0.40155 0.42245 0.44061 0.45542 0.48393 0.48738 0.50253 0.51162 0.52950 0.53733 0.55548 0.57714 0.58225 0.59389 0.61683 0.63083 0.63658 0.65424 0.66712 0.67793 0.69300 0.70723 0.70810 0.71618 0.72269 0.73792 0.75317 0.75824 0.76372 0.76971 0.77985 0.79637 0.80585 0.81400 0.82436 0.83494 0.84303 0.86164 0.87141 0.89447 0.92311 0.95528 1.03601 1.05240 1.08131 1.11576 1.17396 1.20019 1.24637 1.27150 1.28229 1.30642 1.32827 1.41673 1.43929 1.46602 1.48968 1.52885 1.54834 1.56844 1.58416 1.59944 1.63085 1.64002 1.66723 1.68948 1.70416 1.72511 1.73368 1.74258 1.75659 1.78140 1.80578 1.82930 1.84621 1.85540 1.85853 1.86732 1.89715 1.90307 1.92922 1.93906 1.94720 1.96275 1.96770 1.98182 1.98800 2.01450 2.02657 2.04875 2.07005 2.07645 2.11472 2.11962 2.13864 2.15218 2.18327 2.20293 2.21248 2.22978 2.23300 2.25409 2.28193 2.30216 2.33126 2.34756 2.35313 2.36238 2.39642 2.39931 2.43349 2.44592 2.47797 2.49008 2.51847 2.55430 2.56905 2.57817 2.59552 2.62098 2.64323 2.66293 2.66772 2.68396 2.68646 2.70865 2.73430 2.74443 2.76314 2.77592 2.78737 2.82739 2.88021 2.90474 3.00445 3.03753 3.07823 3.09434 3.14007 3.18208 3.23267 3.25389 3.27354 3.27842 3.29153 3.30591 3.31947 3.32991 3.34030 3.36911 3.40177 3.45349 4.03181 4.15857 4.24119 4.30928 4.36740 4.41827 4.45668 4.54526 4.56335 4.69002 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 0.227195 -0.469189 -0.452377 -0.222078 -0.264255 -0.318086 0.095900 -0.167679 -0.442509 -0.275475 0.225549 0.226518 0.204404 0.223800 0.230940 0.200999 0.216869 0.188618 0.165083 0.205440 0.156372 0.167500 0.159598 0.168229 0.185507 0.195274 0.167855 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 192.084 -0.954 143.153 2.308 -13.335 145.607 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3898 0.0325 -1.1164 3.5690 -42.4174 -50.6549 -51.2291 1.5612 1.6771 -0.3034 5.6831 -2.5544 -3.1287 1.5612 1.6771 -0.3034 -15.4840 -2.9799 -3.0456 -5.4268 -5.4850 -11.8849 -7.6425 1.7199 0.3092 1.3908 -792.9383 -462.8434 -429.0738 17.0622 3.8432 0.1356 -2.1897 11.6261 1.0814 -204.1236 -212.4199 -147.9730 7.0252 6.8461 2.5507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -390.945783 4.648E-9 1.361E-6 4.2340972,-1.9388419,-2.2952554,1.1050662,1.2772135,-0.2405872 C01 [X(C10H17)] -1.3295924 0.021875 -0.4509398 -0.000000422 0.000001634 0.000000812 0.000002341 0.000000562 0.000000456 -0.000002448 -0.000000080 0.000000614 -0.000002633 -0.000000049 -0.000002003 0.000000769 0.000000336 -0.000002506 0.000000517 0.000001396 0.000002395 -0.000000368 -0.000001466 0.000002554 0.000004479 0.000002073 -0.000000480 0.000001107 0.000001400 0.000001068 -0.000001542 -0.000002918 -0.000000953 -0.000000001 0.000000169 -0.000000444 -0.000001462 -0.000001010 -0.000000868 0.000000648 -0.000001321 -0.000001115 0.000002262 -0.000000999 -0.000000533 0.000000315 -0.000001632 -0.000002480 0.000000658 -0.000000514 0.000000479 -0.000000946 -0.000001273 -0.000001159 -0.000001489 -0.000000878 0.000000852 -0.000000953 -0.000000379 0.000001061 -0.000000780 0.000001364 0.000000119 -0.000001092 0.000000434 0.000000623 0.000000742 0.000000514 0.000000493 0.000001052 0.000000942 0.000000802 0.000001205 0.000001242 0.000000922 0.000000514 0.000001620 0.000001285 -0.000001307 0.000000296 -0.000000096 -0.000001165 -0.000001461 -0.000001898 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4155,-.0751,-.3605;-1.509,.6734,-1.6213;-2.0766,-1.3866,-.33;-.9069,.6055,.8697;.0947,1.7295,.5738;1.3368,1.1823,-.1572;1.4977,-.3098,-.0733;.8275,-1.042,.8477;2.5053,-.9254,-.992;-.2187,-.4378,1.7474;-.4999,.9124,-1.9813;-1.9655,1.6534,-1.4287;-2.0549,.1468,-2.4021;-1.8604,-1.9572,-1.2376;-3.1562,-1.1621,-.3936;-1.9019,-1.9849,.5582;-1.8054,1.04,1.3467;.3746,2.1602,1.5371;-.3579,2.5443,.0038;2.2373,1.6424,.2667;1.3555,1.4871,-1.2114;1.0645,-2.0966,.9588;2.2585,-.7247,-2.0403;2.5819,-2.0044,-.8549;3.4948,-.4889,-.8207;.2146,.0274,2.6395;-.9119,-1.1953,2.1156; Gaussian 16 GINC-EXP-2-38 CLIN7 TS A?B ES64L-G16RevC.01 75 C1[X(C10H17)] RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4155,-.0751,-.3605;-1.509,.6734,-1.6213;-2.0766,-1.3866,-.33;-.9069,.6055,.8697;.0947,1.7295,.5738;1.3368,1.1823,-.1572;1.4977,-.3098,-.0733;.8275,-1.042,.8477;2.5053,-.9254,-.992;-.2187,-.4378,1.7474;-.4999,.9124,-1.9813;-1.9655,1.6534,-1.4287;-2.0549,.1468,-2.4021;-1.8604,-1.9572,-1.2376;-3.1562,-1.1621,-.3936;-1.9019,-1.9849,.5582;-1.8054,1.04,1.3467;.3746,2.1602,1.5371;-.3579,2.5443,.0038;2.2373,1.6424,.2667;1.3555,1.4871,-1.2114;1.0645,-2.0966,.9588;2.2585,-.7247,-2.0403;2.5819,-2.0044,-.8549;3.4949,-.4889,-.8207;.2146,.0274,2.6395;-.9119,-1.1953,2.1156; TS A?B 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 11 12 13 14 15 16 5 10 17 6 18 19 7 20 21 8 9 10 22 23 24 25 26 27 1.4692 1.4691 1.4951 1.0977 1.0981 1.0885 1.0936 1.1045 1.085 1.5343 1.5272 1.1062 1.5417 1.0916 1.0926 1.5031 1.0965 1.0976 1.3541 1.4961 1.5064 1.0866 1.0954 1.0903 1.095 1.0954 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 7 7 10 7 7 7 23 23 24 4 4 4 8 8 26 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 10 10 10 3 4 4 11 12 13 12 13 13 14 15 16 15 16 16 5 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 10 22 22 23 24 25 24 25 25 8 26 27 26 27 27 116.3609 119.7279 122.8445 109.5002 109.3033 113.6378 104.2043 109.3358 110.4336 111.0727 104.9028 115.899 104.5704 111.09 108.456 113.3827 108.3774 104.911 108.4877 109.0037 112.7351 110.9392 106.6325 112.1193 110.6013 110.5514 105.807 114.3368 109.2356 111.7517 107.8802 109.1138 103.9408 121.4492 116.5064 121.9061 122.2189 119.1019 118.6664 111.1316 112.1652 110.3947 108.5094 106.2771 108.1385 104.1032 110.8663 112.4578 112.4584 111.3689 105.7518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 9 9 6 6 6 8 8 8 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 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 14 15 16 14 15 16 5 10 17 5 10 17 6 18 19 6 18 19 6 18 19 8 26 27 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 10 22 10 22 23 24 25 23 24 25 4 26 27 4 26 27 -123.5388 122.8922 -0.9631 67.934 -45.635 -169.4903 44.7847 -67.6437 172.7926 -147.0793 100.4923 -19.0714 -29.4703 -149.9799 89.3631 162.7769 42.2673 -78.3897 -60.7038 178.7985 63.439 59.7434 -60.7543 -176.1138 -177.1537 62.3486 -53.0109 56.0063 177.1577 -64.6827 -67.5004 53.6509 171.8106 171.6771 -67.1716 50.9881 -16.622 -137.6005 107.9465 101.4933 -19.4852 -133.9382 -141.653 97.3685 -17.0845 -16.7229 167.4734 105.0025 -70.8012 -142.6815 41.5148 6.3402 -172.3403 -178.0837 3.2358 -59.7679 178.5665 57.896 124.4491 2.7836 -117.887 35.5989 -84.484 157.0153 -145.7151 94.2021 -24.2987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00205 0.00134 0.00185 0.00278 0.00522 0.00737 0.00823 0.01514 0.01676 0.02051 0.02758 0.03204 0.03817 0.03921 0.04092 0.04330 0.04456 0.04561 0.04783 0.04856 0.05226 0.05513 0.05553 0.05802 0.06639 0.07106 0.07208 0.07634 0.07968 0.08806 0.10482 0.11111 0.11946 0.11986 0.12286 0.12490 0.12598 0.13458 0.14299 0.14339 0.15199 0.15504 0.17672 0.18946 0.19491 0.20515 0.21701 0.25681 0.25885 0.26251 0.29585 0.30416 0.31133 0.31836 0.32648 0.33127 0.33230 0.33803 0.33855 0.34102 0.34172 0.34203 0.34514 0.34734 0.34857 0.35049 0.35142 0.35568 0.35792 0.36032 0.36464 0.36635 0.37496 0.40186 0.54595 D2 D1 D17 D18 D3 1 -0.27037 -0.26268 0.21970 0.19655 -0.19557 D28 D29 D43 D40 D44 Angle between quadratic step and forces= 72.86 degrees. 1 2 0.00030677 0.00000010 0.00000009 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 2.77639 2.77620 2.82531 2.07440 2.07510 2.05697 2.06666 2.08713 2.05042 2.89945 2.88602 2.09037 2.91333 2.06291 2.06476 2.84047 2.07204 2.07412 2.55881 2.82718 2.84662 2.05338 2.07005 2.06044 2.06930 2.06994 2.06141 2.03088 2.08965 2.14404 1.91114 1.90770 1.98335 1.81871 1.90827 1.92743 1.93858 1.83090 2.02282 1.82510 1.93889 1.89291 1.97890 1.89154 1.83104 1.89347 1.90247 1.96760 1.93626 1.86109 1.95685 1.93036 1.92949 1.84668 1.99555 1.90652 1.95044 1.88286 1.90439 1.81411 2.11969 2.03342 2.12766 2.13312 2.07872 2.07112 1.93961 1.95765 1.92675 1.89385 1.85489 1.88737 1.81694 1.93498 1.96276 1.96277 1.94375 1.84572 -2.15616 2.14487 -0.01681 1.18567 -0.79648 -2.95816 0.78164 -1.18060 3.01580 -2.56702 1.75392 -0.33286 -0.51435 -2.61764 1.55968 2.84099 0.73770 -1.36816 -1.05948 3.12062 1.10722 1.04272 -1.06036 -3.07377 -3.09191 1.08819 -0.92521 0.97749 3.09198 -1.12893 -1.17810 0.93639 2.99866 2.99633 -1.17236 0.88991 -0.29011 -2.40158 1.88402 1.77139 -0.34008 -2.33766 -2.47231 1.69940 -0.29818 -0.29187 2.92296 1.83264 -1.23571 -2.49026 0.72457 0.11066 -3.00791 -3.10815 0.05647 -1.04315 3.11657 1.01048 2.17205 0.04858 -2.05752 0.62132 -1.47452 2.74043 -2.54321 1.64414 -0.42409 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00003 0.00004 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00017 -0.00018 0.00001 -0.00002 0.00011 -0.00009 -0.00005 0.00007 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00101 -0.00098 -0.00074 -0.00100 -0.00097 -0.00072 0.00058 0.00060 0.00051 0.00058 0.00060 0.00050 0.00018 0.00014 0.00022 0.00019 0.00015 0.00023 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00006 -0.00004 -0.00004 0.00015 0.00016 0.00014 0.00009 0.00010 0.00009 0.00009 0.00010 0.00009 -0.00009 -0.00011 -0.00010 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00011 0.00011 0.00010 0.00013 0.00012 0.00011 0.00010 -0.00003 0.00002 -0.00002 0.00003 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00011 -0.00011 -0.00010 -0.00001 0.00000 -0.00002 -0.00003 0.00004 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00017 -0.00018 0.00001 -0.00002 0.00011 -0.00009 -0.00005 0.00007 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00101 -0.00098 -0.00074 -0.00100 -0.00097 -0.00072 0.00058 0.00060 0.00051 0.00058 0.00060 0.00050 0.00018 0.00014 0.00022 0.00019 0.00015 0.00023 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00006 -0.00004 -0.00004 0.00015 0.00016 0.00014 0.00009 0.00010 0.00009 0.00009 0.00010 0.00009 -0.00009 -0.00011 -0.00010 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00011 0.00011 0.00010 0.00013 0.00012 0.00011 0.00010 -0.00003 0.00002 -0.00002 0.00003 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00011 -0.00011 -0.00010 2.77638 2.77620 2.82530 2.07437 2.07513 2.05697 2.06667 2.08712 2.05042 2.89944 2.88604 2.09038 2.91333 2.06291 2.06476 2.84048 2.07203 2.07412 2.55880 2.82719 2.84662 2.05337 2.07004 2.06044 2.06930 2.06995 2.06141 2.03088 2.08967 2.14401 1.91131 1.90752 1.98336 1.81869 1.90838 1.92734 1.93854 1.83097 2.02281 1.82507 1.93887 1.89296 1.97894 1.89155 1.83102 1.89348 1.90250 1.96754 1.93627 1.86108 1.95684 1.93034 1.92950 1.84669 1.99556 1.90652 1.95044 1.88288 1.90438 1.81410 2.11970 2.03341 2.12767 2.13314 2.07872 2.07110 1.93961 1.95765 1.92675 1.89384 1.85489 1.88737 1.81699 1.93496 1.96275 1.96277 1.94374 1.84572 -2.15717 2.14389 -0.01755 1.18467 -0.79745 -2.95889 0.78223 -1.18000 3.01631 -2.56644 1.75452 -0.33236 -0.51417 -2.61750 1.55990 2.84119 0.73786 -1.36793 -1.05953 3.12059 1.10719 1.04271 -1.06036 -3.07376 -3.09198 1.08814 -0.92525 0.97764 3.09214 -1.12878 -1.17801 0.93649 2.99875 2.99642 -1.17226 0.89000 -0.29020 -2.40169 1.88392 1.77129 -0.34020 -2.33777 -2.47241 1.69928 -0.29829 -0.29176 2.92307 1.83277 -1.23560 -2.49015 0.72467 0.11063 -3.00788 -3.10817 0.05650 -1.04321 3.11652 1.01042 2.17198 0.04852 -2.05758 0.62125 -1.47459 2.74038 -2.54332 1.64402 -0.42420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001516 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.141821e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 11 12 13 14 15 16 5 10 17 6 18 19 7 20 21 8 9 10 22 23 24 25 26 27 1.4692 1.4691 1.4951 1.0977 1.0981 1.0885 1.0936 1.1045 1.085 1.5343 1.5272 1.1062 1.5417 1.0916 1.0926 1.5031 1.0965 1.0976 1.3541 1.4961 1.5064 1.0866 1.0954 1.0903 1.095 1.0954 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 7 7 10 7 7 7 23 23 24 4 4 4 8 8 26 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 10 10 10 3 4 4 11 12 13 12 13 13 14 15 16 15 16 16 5 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 10 22 22 23 24 25 24 25 25 8 26 27 26 27 27 116.3609 119.7279 122.8445 109.5002 109.3033 113.6378 104.2043 109.3358 110.4336 111.0727 104.9028 115.899 104.5704 111.09 108.456 113.3827 108.3774 104.911 108.4877 109.0037 112.7351 110.9392 106.6325 112.1193 110.6013 110.5514 105.807 114.3368 109.2356 111.7517 107.8802 109.1138 103.9408 121.4492 116.5064 121.9061 122.2189 119.1019 118.6664 111.1316 112.1652 110.3947 108.5094 106.2771 108.1385 104.1032 110.8663 112.4578 112.4584 111.3689 105.7518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 9 9 6 6 6 8 8 8 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 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 14 15 16 14 15 16 5 10 17 5 10 17 6 18 19 6 18 19 6 18 19 8 26 27 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 10 22 10 22 23 24 25 23 24 25 4 26 27 4 26 -123.5388 122.8922 -0.9631 67.934 -45.635 -169.4903 44.7847 -67.6437 172.7926 -147.0793 100.4923 -19.0714 -29.4703 -149.9799 89.3631 162.7769 42.2673 -78.3897 -60.7038 178.7985 63.439 59.7434 -60.7543 -176.1138 -177.1537 62.3486 -53.0109 56.0063 177.1577 -64.6827 -67.5004 53.6509 171.8106 171.6771 -67.1716 50.9881 -16.622 -137.6005 107.9465 101.4933 -19.4852 -133.9382 -141.653 97.3685 -17.0845 -16.7229 167.4734 105.0025 -70.8012 -142.6815 41.5148 6.3402 -172.3403 -178.0837 3.2358 -59.7679 178.5665 57.896 124.4491 2.7836 -117.887 35.5989 -84.484 157.0153 -145.7151 94.2021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 567.5906333216 27 27 27 1.00e+00 60 F 0.000000 1.469203 0.000000 1.469101 2.496714 0.000000 1.495092 2.563661 2.603091 0.000000 2.531846 2.916499 3.904094 1.534321 0.000000 3.032784 3.240607 4.275658 2.534084 1.541670 0.000000 2.936731 3.521845 3.741840 2.740271 2.558519 1.503114 0.000000 2.725044 3.807621 3.152755 2.392211 2.879759 2.493323 1.354064 0.000000 4.061351 4.366578 4.652427 4.177642 3.913007 2.550464 1.496082 2.492615 0.000000 2.451010 3.774680 2.944142 1.527217 2.484477 2.944836 2.505513 1.506365 3.893925 0.000000 2.107199 1.097725 3.240137 2.896208 2.747721 2.602657 3.020692 3.685754 3.658889 3.975615 0.000000 2.104994 1.098094 3.234391 2.738864 2.874079 3.569871 4.205337 4.499750 5.179660 4.184740 1.732737 0.000000 2.150775 1.088503 2.577865 3.497521 3.997700 4.197070 4.272267 4.503579 4.892128 4.575103 1.783564 1.795897 0.000000 2.123588 2.681606 1.093628 3.452124 4.549235 4.609366 3.917435 3.522915 4.492673 3.730167 3.261716 3.617192 2.412624 0.000000 2.052481 2.754950 1.104463 3.127208 4.457067 5.073400 4.742100 4.174311 5.697924 3.706372 3.725630 3.227435 2.638230 1.738846 0.000000 2.174410 3.459950 1.085037 2.792314 4.217027 4.586121 3.842153 2.902192 4.790530 2.577015 4.099870 4.145936 3.651111 1.796470 1.776486 0.000000 2.076068 3.005254 2.961991 1.106178 2.164050 3.486491 3.840415 3.393459 5.283417 2.204952 3.577198 2.846919 3.861796 3.957874 3.114863 3.127416 0.000000 3.435366 3.966620 4.698336 2.122421 1.091645 2.180087 3.155250 3.306657 4.522980 2.673104 3.834171 3.811667 5.047076 5.444891 5.218354 4.829291 2.458321 0.000000 2.848252 2.732455 4.303263 2.193274 1.092626 2.180191 3.405212 3.870283 4.607492 3.457289 2.573694 2.330243 3.796827 4.905354 4.661112 4.817180 2.482316 1.742220 0.000000 4.084887 4.305669 5.304839 3.365243 2.166292 1.096474 2.115099 3.087181 2.872259 3.542820 3.616490 4.531928 5.270885 5.657859 6.114818 5.511375 4.227628 2.313396 2.760090 0.000000 3.292836 3.005893 4.562323 3.197923 2.198990 1.097577 2.131773 3.303788 2.681531 3.864996 2.089353 3.332210 3.852848 4.712318 5.295497 5.079072 4.090868 2.994942 2.351635 1.728237 0.000000 3.460842 4.577402 3.468658 3.345942 3.965790 3.474285 2.108408 1.086599 2.693142 2.240586 4.488334 5.379863 5.104725 3.660364 4.529453 2.995422 4.269023 4.350885 4.947061 3.979201 4.199667 0.000000 4.091706 4.040386 4.707099 4.500794 4.187955 2.834128 2.149383 3.238630 1.095421 4.534936 3.208211 4.885876 4.415410 4.373657 5.676434 5.064514 5.576845 4.966830 4.659477 3.305421 2.528776 3.507379 0.000000 4.466061 4.949078 4.728506 4.685844 4.708440 3.491722 2.158231 2.627345 1.090339 4.131554 4.390185 5.864046 5.340463 4.458956 5.817841 4.701233 5.776099 5.285589 5.483685 3.830889 3.717772 2.366494 1.774013 0.000000 4.949189 5.199101 5.664619 4.840482 4.292683 2.808964 2.139895 3.194351 1.095025 4.515325 4.389618 5.896984 5.805527 5.568494 6.698614 5.767501 5.926844 4.723647 4.972353 2.703004 2.938433 3.414285 1.752551 1.769550 0.000000 3.415798 4.641381 4.008345 2.173460 2.679235 3.227170 3.019820 2.174770 4.398068 1.095367 4.758692 4.893512 5.530065 4.824482 4.687862 3.586146 2.603204 2.406126 3.689134 3.511335 4.273391 2.838728 5.161704 4.684329 4.795748 0.000000 2.764005 4.220564 2.715500 2.189785 3.456136 3.984420 3.373666 2.157912 4.626795 1.090852 4.625648 4.667668 4.849399 3.567016 3.366523 2.007200 2.527054 3.639928 4.330350 4.624766 4.837929 2.461011 5.248234 4.656687 5.342267 1.743140 0.000000 C10H17(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4159,-.0881,-.3511;-1.5303,.6838,-1.5959;-2.0591,-1.4089,-.3411;-.9057,.5748,.8881;.0781,1.7179,.6062;1.3211,1.2021,-.146;1.5026,-.289,-.0932;.8503,-1.0483,.8187;2.5103,-.8727,-1.0324;-.1961,-.4762,1.7391;-.5277,.9435,-1.9596;-1.9982,1.6535,-1.38;-2.0759,.1654,-2.3824;-1.8432,-1.9584,-1.2616;-3.1421,-1.1978,-.3911;-1.8687,-2.0221,.5335;-1.8058,.9876,1.3812;.3606,2.1332,1.5755;-.3903,2.5377,.0563;2.219,1.6658,.2794;1.3265,1.5279,-1.1941;1.1023,-2.1016,.9068;2.2518,-.6547,-2.0743;2.6025,-1.953,-.9174;3.4954,-.4263,-.8607;.2387,-.0229,2.6365;-.8759,-1.2502,2.0979; 1.7102384 1.1222179 1.0962147 1 -390.945782957 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=393010415. 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= 1.86D+02 1.11D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.91D-15 1.19D-09 XBig12= 1.53D+01 6.75D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 8.07D-02 4.64D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 1.80D-04 1.61D-03. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 2.39D-07 5.28D-05. 45 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 2.23D-10 1.26D-06. 3 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 2.22D-13 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 453 with 84 vectors. Isotropic polarizability for W= 0.000000 108.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1139S 2025-11-19T15:20:52.000 -10.53625 -10.43852 -10.42953 -10.42873 -10.41590 -10.40477 -10.40347 -10.40322 -10.39768 -10.36982 -1.07114 -1.00713 -0.94914 -0.93403 -0.90500 -0.85797 -0.80479 -0.79492 -0.72508 -0.69219 -0.67667 -0.64501 -0.63512 -0.63313 -0.60603 -0.59317 -0.58454 -0.57543 -0.56659 -0.56335 -0.55744 -0.54623 -0.53889 -0.51620 -0.50017 -0.48870 -0.47512 -0.40052 -0.27615 -0.12921 -0.07359 -0.03261 -0.02910 -0.02310 -0.01650 -0.00321 0.00474 0.00551 0.01629 0.02970 0.04000 0.04642 0.05237 0.06124 0.06364 0.07280 0.07969 0.08303 0.09768 0.10850 0.11957 0.13624 0.14722 0.15138 0.17475 0.21942 0.29843 0.33003 0.34453 0.35459 0.36668 0.38024 0.38916 0.40155 0.42245 0.44061 0.45542 0.48393 0.48738 0.50253 0.51162 0.52950 0.53733 0.55548 0.57714 0.58225 0.59389 0.61683 0.63083 0.63658 0.65424 0.66712 0.67793 0.69300 0.70723 0.70810 0.71618 0.72269 0.73792 0.75317 0.75824 0.76372 0.76971 0.77985 0.79637 0.80585 0.81400 0.82436 0.83494 0.84303 0.86164 0.87141 0.89447 0.92311 0.95528 1.03601 1.05240 1.08131 1.11576 1.17396 1.20019 1.24637 1.27150 1.28229 1.30642 1.32827 1.41673 1.43929 1.46602 1.48968 1.52885 1.54834 1.56844 1.58416 1.59944 1.63085 1.64002 1.66723 1.68948 1.70416 1.72511 1.73368 1.74258 1.75659 1.78140 1.80578 1.82930 1.84621 1.85540 1.85853 1.86732 1.89715 1.90307 1.92922 1.93906 1.94720 1.96275 1.96770 1.98182 1.98800 2.01450 2.02657 2.04875 2.07005 2.07645 2.11472 2.11962 2.13864 2.15218 2.18327 2.20293 2.21248 2.22978 2.23300 2.25409 2.28193 2.30216 2.33126 2.34756 2.35313 2.36238 2.39642 2.39931 2.43349 2.44592 2.47797 2.49008 2.51847 2.55430 2.56905 2.57817 2.59552 2.62098 2.64323 2.66293 2.66772 2.68396 2.68646 2.70865 2.73430 2.74443 2.76314 2.77592 2.78737 2.82739 2.88021 2.90474 3.00445 3.03753 3.07823 3.09434 3.14007 3.18208 3.23266 3.25389 3.27354 3.27842 3.29153 3.30591 3.31947 3.32991 3.34030 3.36911 3.40177 3.45349 4.03181 4.15857 4.24119 4.30928 4.36740 4.41827 4.45668 4.54526 4.56335 4.69002 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 0.227195 -0.469188 -0.452377 -0.222078 -0.264255 -0.318086 0.095899 -0.167680 -0.442509 -0.275475 0.225549 0.226518 0.204404 0.223800 0.230940 0.200999 0.216869 0.188618 0.165083 0.205440 0.156372 0.167500 0.159598 0.168229 0.185507 0.195274 0.167855 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 0.227195 0.187283 0.203362 -0.005209 0.089445 0.043726 0.095899 -0.000180 0.070825 0.087655 1.00000 129.581 0.461 98.643 0.693 -4.395 97.503 190.596 -0.227 143.717 2.235 -13.250 145.621 -77.0560 -6.6537 -0.0004 0.0004 0.0008 2.4377 4.6957 82.6871 109.4968 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 -77.0526 82.6831 109.4963 150.3983 183.6285 197.7492 230.5841 301.0815 340.5824 389.0881 396.1050 423.2363 429.4225 448.1192 537.5566 571.1427 699.6964 751.6982 795.8441 807.2982 848.3034 861.6515 912.7300 930.8549 953.2579 966.4253 996.9207 1014.6754 1023.7654 1046.1232 1069.0662 1097.4924 1098.7957 1157.8148 1191.9497 1205.7111 1216.0570 1249.2576 1273.3051 1310.0868 1338.2569 1344.1423 1357.0033 1362.7638 1378.7334 1391.9079 1411.2829 1432.3225 1444.1018 1453.1460 1486.2971 1488.8149 1494.3535 1496.0348 1499.3976 1521.8997 1534.6699 1693.3166 2990.1106 3013.1035 3047.5528 3058.8035 3065.6521 3093.4921 3095.6728 3107.6044 3112.2545 3125.5642 3129.1926 3151.4601 3158.8080 3181.0819 3204.3845 3211.4848 3242.0706 2.2683 3.0463 1.2008 1.1832 1.7535 1.0924 2.5394 2.3112 2.5621 2.4380 2.6702 2.1501 2.0843 1.9737 3.2395 3.9453 2.7415 2.6679 1.6852 1.2891 1.2738 2.0183 2.1018 1.9843 1.6835 1.5979 1.3967 1.8297 1.5632 1.6580 1.9998 1.4802 1.7540 1.3504 1.3929 1.7095 1.8433 1.4553 1.5371 2.0578 1.4380 1.3653 1.4349 1.2458 1.5477 1.6100 1.8244 1.3951 1.0998 1.0994 1.0572 1.0656 1.1602 1.2383 1.1153 1.1427 1.0908 5.9118 1.0779 1.0581 1.0497 1.0563 1.0424 1.0726 1.0903 1.0932 1.0645 1.0780 1.0992 1.0972 1.1041 1.1018 1.1027 1.0915 1.1000 0.0079 0.0123 0.0085 0.0158 0.0348 0.0252 0.0795 0.1234 0.1751 0.2175 0.2468 0.2269 0.2265 0.2335 0.5515 0.7583 0.7908 0.8882 0.6289 0.4950 0.5401 0.8829 1.0316 1.0131 0.9014 0.8793 0.8178 1.1099 0.9653 1.0691 1.3466 1.0504 1.2477 1.0666 1.1660 1.4642 1.6060 1.3381 1.4684 2.0809 1.5173 1.4533 1.5568 1.3631 1.7334 1.8378 2.1410 1.6864 1.3513 1.3678 1.3759 1.3917 1.5265 1.6329 1.4773 1.5594 1.5137 9.9872 5.6779 5.6601 5.7441 5.8232 5.7723 6.0479 6.1561 6.2202 6.0751 6.2049 6.3416 6.4201 6.4907 6.5692 6.6713 6.6329 6.8124 13.4587 5.4248 1.9595 2.1466 3.6984 4.1062 15.9395 1.8104 0.3552 6.2791 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