Gaussian 09 GINC-G4 FRDCHEN ts1-c3cation [4+5] mpw AM64L-G09RevD.01 21-Jul-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 24 24 (6D, 7F) 6-31G(d) RmPW1PW91 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=7) freq mpw1pw91/6-31g(d) nosymm 152.1058 0 1 AuxInfo=1/0/N:12,4,3,9,10,2,7,5,8,1,6,11/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:24nC3C3CCC3O1C3C3CCOCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s5;s2;s1s7;s8;s9;s1s10;s7;s2;s3;s3;s4;s4;s9;s9;s10;s10;s12;s12;s12;/rC:.4769,-.777,-.1009;-.9146,.4819,-.7927;-.4131,-1.6809,.7215;-1.7096,-.9293,1.0543;-2.1083,-.1697,-.2123;-3.2016,-.2653,-.7355;-.0007,1.3878,.0168;.9681,.5363,.3813;2.442,.4219,.5737;2.7035,-.5695,-.5889;1.5245,-1.3961,-.7252;-.1882,2.849,.2307;-.9109,.6351,-1.8707;.1106,-2.0377,1.6189;-.644,-2.5638,.1149;-2.5185,-1.5932,1.3634;-1.5276,-.2084,1.861;2.7171,-.0316,1.533;2.9966,1.3544,.4528;2.8679,-.031,-1.5277;3.5418,-1.2455,-.4114;-1.1232,3.0449,.77;.6343,3.2831,.8054;-.2641,3.3815,-.7241; /opt/g09/g09 Output=TS4b.log nprocshared=8 mem=16GB chk=TS4b.chk # opt=(calcfc,ts,noeigen,maxstep=7) freq mpw1pw91/6-31g(d) nosymm 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=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=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/5=1,8=7,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts1-c3 cation [4+5] mpw Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 3 3 3 4 4 4 5 7 7 8 9 9 9 10 10 10 12 12 12 3 8 11 5 7 13 4 14 15 5 16 17 6 8 12 9 10 18 19 11 20 21 22 23 24 1.5118 1.4827 1.3677 1.4786 1.5203 1.0888 1.535 1.0986 1.0958 1.5298 1.0911 1.0971 1.2157 1.3403 1.4887 1.4908 1.5501 1.0961 1.0916 1.4463 1.0947 1.0914 1.097 1.0933 1.0959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 5 5 7 1 1 1 4 4 14 3 3 3 5 5 16 2 2 4 2 2 8 1 1 7 8 8 8 10 10 18 9 9 9 11 11 20 1 7 7 7 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 12 12 12 12 12 8 11 11 7 13 13 4 14 15 14 15 15 5 16 17 16 17 17 4 6 6 8 12 12 7 9 9 10 18 19 18 19 19 11 20 21 20 21 21 10 22 23 24 23 24 24 123.2073 115.3838 107.1946 122.6068 116.9631 116.1888 108.8129 110.9693 107.7405 112.6117 109.6662 106.9124 106.4818 112.9336 109.9437 110.0885 109.0113 108.3233 109.4761 126.2732 123.4821 101.5845 125.8487 132.4976 103.5794 107.5493 142.9854 96.8362 113.1336 114.9841 110.4546 112.179 108.8346 107.3791 110.731 113.8114 108.8288 106.704 109.1925 108.8255 110.6859 111.7461 111.1277 108.1777 106.4128 108.4915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 11 11 11 3 3 11 11 3 8 7 7 13 13 5 5 13 13 1 1 1 14 14 14 15 15 15 3 3 16 16 17 17 2 2 12 12 2 2 2 8 8 8 1 1 1 7 7 7 8 8 8 18 18 18 19 19 19 9 20 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 3 3 3 3 3 3 8 8 8 8 11 11 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 4 14 15 4 14 15 7 9 7 9 10 10 4 6 4 6 8 12 8 12 5 16 17 5 16 17 5 16 17 2 6 2 6 2 6 1 9 1 9 22 23 24 22 23 24 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 1 1 59.5829 -64.8581 178.417 -165.857 69.702 -47.0229 -88.1384 112.1546 134.226 -25.4811 -137.6539 3.7337 -52.6875 137.1334 151.3583 -18.8208 96.1631 -86.5508 -107.7105 69.5755 40.9755 161.9138 -76.9773 164.4413 -74.6204 46.4885 -76.6441 44.2943 165.4032 -44.4162 126.0939 -167.1604 3.3497 74.15 -115.3398 -5.8833 140.7988 177.1006 -36.2173 62.4198 -176.9413 -55.5951 -121.1872 -0.5483 120.798 33.395 -82.3242 151.775 -112.5498 131.731 5.8303 -31.2851 87.4036 -149.1451 86.5567 -154.7547 -31.3033 -151.8327 -33.144 90.3074 18.3322 -101.5757 140.7168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-06 144 144 24 1.00e+00 60 F Berny optimization. saddle point Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03383 0.00030 0.00334 0.00417 0.00697 0.00779 0.01097 0.01554 0.01827 0.02774 0.03182 0.04037 0.04078 0.04274 0.04530 0.04737 0.04881 0.05600 0.05735 0.05803 0.05837 0.06142 0.07021 0.07389 0.08302 0.08751 0.09064 0.09406 0.09701 0.10623 0.11217 0.12434 0.12619 0.14339 0.14714 0.17137 0.18135 0.19204 0.20461 0.21060 0.22110 0.23819 0.24362 0.25888 0.27308 0.27346 0.30271 0.31107 0.32106 0.32570 0.33380 0.33571 0.33953 0.34017 0.34121 0.34368 0.34497 0.34702 0.35407 0.35417 0.35582 0.35766 0.36183 0.39103 0.58632 0.86918 9.328228606e-10 -1.74813391e-08 Linear search 1 2 0.00015397 0.00000002 0.00000002 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 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 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 2.85746 2.68468 2.55901 2.76604 2.73882 2.05237 2.90173 2.07820 2.07126 2.89676 2.06356 2.07275 2.30022 2.59273 2.82019 2.84527 2.90825 2.07306 2.06310 2.73818 2.06870 2.05950 2.07521 2.06550 2.07168 2.26619 1.96871 1.93157 2.17519 2.04284 2.05996 2.00030 1.88380 1.87644 1.95195 1.89446 1.84958 1.85189 1.93956 1.91601 1.93889 1.91448 1.90259 1.85315 2.23965 2.15394 1.81835 2.18217 2.27771 1.89145 1.88263 2.49243 1.71643 1.96745 1.99194 1.93655 1.95625 1.89173 1.86012 1.94938 1.99505 1.88408 1.86101 1.90836 1.88393 1.91544 1.96217 1.94847 1.89438 1.84879 1.89037 0.66440 -1.52302 2.77194 -3.03301 1.06275 -0.92548 -0.97428 2.31601 2.71403 -0.27886 -2.75224 -0.05846 -0.74955 2.67540 2.28013 -0.57810 1.80526 -1.23900 -1.22341 2.01550 0.89792 3.00752 -1.16959 3.04919 -1.12440 0.98167 -1.19964 0.90995 3.01603 -0.90356 1.97214 -3.01359 -0.13789 1.16496 -2.24252 -0.41138 2.49479 2.62538 -0.75164 0.76720 2.87737 -1.27720 -2.25018 -0.14001 1.98861 0.45917 -1.58213 2.53300 -2.44769 1.79419 -0.37386 -0.49027 1.56356 -2.54139 1.57469 -2.65467 -0.47643 -2.59092 -0.53709 1.64115 0.36399 -1.73249 2.50182 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00000 0.00002 -0.00005 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00007 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00004 -0.00005 0.00010 0.00006 0.00000 -0.00003 0.00002 -0.00004 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00008 0.00007 0.00009 0.00004 0.00002 0.00004 -0.00014 -0.00021 -0.00008 -0.00015 0.00031 0.00027 -0.00014 -0.00022 0.00002 -0.00006 -0.00001 0.00027 -0.00016 0.00011 -0.00010 -0.00009 -0.00011 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00010 0.00013 0.00020 0.00011 0.00018 0.00015 0.00022 0.00010 0.00017 -0.00020 -0.00013 -0.00015 -0.00017 -0.00015 0.00020 0.00019 0.00020 -0.00002 -0.00008 -0.00004 -0.00009 -0.00015 -0.00011 0.00016 0.00018 0.00017 0.00020 0.00022 0.00021 0.00018 0.00020 0.00019 -0.00028 -0.00031 -0.00030 -0.00001 0.00007 0.00000 0.00002 -0.00005 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00007 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00004 -0.00005 0.00010 0.00006 0.00000 -0.00003 0.00002 -0.00004 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00008 0.00007 0.00009 0.00004 0.00002 0.00004 -0.00014 -0.00021 -0.00008 -0.00015 0.00031 0.00027 -0.00014 -0.00022 0.00002 -0.00006 -0.00001 0.00027 -0.00016 0.00011 -0.00010 -0.00009 -0.00011 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00010 0.00013 0.00020 0.00011 0.00018 0.00015 0.00022 0.00010 0.00017 -0.00020 -0.00013 -0.00015 -0.00017 -0.00015 0.00020 0.00019 0.00020 -0.00002 -0.00008 -0.00004 -0.00009 -0.00015 -0.00011 0.00016 0.00018 0.00017 0.00020 0.00022 0.00021 0.00018 0.00020 0.00019 -0.00028 -0.00031 -0.00030 2.85745 2.68475 2.55901 2.76605 2.73877 2.05236 2.90170 2.07820 2.07126 2.89676 2.06357 2.07275 2.30021 2.59273 2.82019 2.84527 2.90825 2.07306 2.06310 2.73817 2.06869 2.05950 2.07521 2.06550 2.07168 2.26619 1.96867 1.93159 2.17517 2.04276 2.06006 2.00030 1.88381 1.87643 1.95195 1.89447 1.84957 1.85192 1.93956 1.91601 1.93888 1.91447 1.90258 1.85320 2.23963 2.15394 1.81838 2.18214 2.27768 1.89141 1.88258 2.49254 1.71649 1.96745 1.99191 1.93657 1.95621 1.89173 1.86015 1.94940 1.99502 1.88408 1.86100 1.90835 1.88396 1.91542 1.96216 1.94850 1.89438 1.84879 1.89037 0.66448 -1.52295 2.77202 -3.03298 1.06278 -0.92544 -0.97443 2.31580 2.71394 -0.27902 -2.75193 -0.05819 -0.74970 2.67518 2.28015 -0.57816 1.80525 -1.23874 -1.22358 2.01562 0.89782 3.00743 -1.16970 3.04910 -1.12447 0.98158 -1.19974 0.90987 3.01593 -0.90343 1.97234 -3.01348 -0.13771 1.16511 -2.24231 -0.41128 2.49496 2.62518 -0.75177 0.76705 2.87720 -1.27735 -2.24997 -0.13982 1.98881 0.45915 -1.58221 2.53296 -2.44778 1.79405 -0.37397 -0.49011 1.56374 -2.54122 1.57489 -2.65445 -0.47623 -2.59074 -0.53689 1.64133 0.36371 -1.73280 2.50152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000712 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.274224e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 7 7 8 9 9 9 10 10 10 12 12 12 3 8 11 5 7 13 4 14 15 5 16 17 6 8 12 9 10 18 19 11 20 21 22 23 24 1.5121 1.4207 1.3542 1.4637 1.4493 1.0861 1.5355 1.0997 1.0961 1.5329 1.092 1.0969 1.2172 1.372 1.4924 1.5057 1.539 1.097 1.0917 1.449 1.0947 1.0898 1.0982 1.093 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 5 5 7 1 1 1 4 4 14 3 3 3 5 5 16 2 2 4 2 2 8 1 1 7 8 8 8 10 10 18 9 9 9 11 11 20 1 7 7 7 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 12 12 12 12 12 8 11 11 7 13 13 4 14 15 14 15 15 5 16 17 16 17 17 4 6 6 8 12 12 7 9 9 10 18 19 18 19 19 11 20 21 20 21 21 10 22 23 24 23 24 24 129.8433 112.7986 110.671 124.6293 117.0459 118.0268 114.6085 107.9341 107.5122 111.8384 108.5447 105.973 106.1053 111.1284 109.7791 111.0902 109.6915 109.0106 106.1778 128.3224 123.4118 104.1839 125.029 130.5034 108.372 107.8669 142.8059 98.344 112.7264 114.1298 110.956 112.0849 108.3883 106.5772 111.6914 114.3077 107.95 106.628 109.341 107.9412 109.7469 112.4238 111.639 108.5398 105.9281 108.3104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 3 3 11 11 3 8 7 7 13 13 5 5 13 13 1 1 1 14 14 14 15 15 15 3 3 16 16 17 17 2 2 12 12 2 2 2 8 8 8 1 1 1 7 7 7 8 8 8 18 18 18 19 19 19 9 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 3 3 3 3 3 3 8 8 8 8 11 11 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 4 14 15 4 14 15 7 9 7 9 10 10 4 6 4 6 8 12 8 12 5 16 17 5 16 17 5 16 17 2 6 2 6 2 6 1 9 1 9 22 23 24 22 23 24 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 1 38.0674 -87.2625 158.8203 -173.7789 60.8913 -53.026 -55.8223 132.6976 155.5024 -15.9777 -157.6915 -3.3495 -42.9463 153.2893 130.6418 -33.1226 103.4339 -70.9898 -70.0964 115.4799 51.4471 172.3182 -67.0126 174.7055 -64.4234 56.2458 -68.7346 52.1365 172.8057 -51.7701 112.9952 -172.6659 -7.9005 66.7475 -128.4872 -23.5702 142.9409 150.4229 -43.0659 43.9572 164.861 -73.1783 -128.9255 -8.0218 113.939 26.3083 -90.6496 145.1301 -140.2424 102.7997 -21.4207 -28.0903 89.5854 -145.6109 90.223 -152.1013 -27.2976 -148.4487 -30.7729 94.0308 20.8551 -99.2641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,4,3,9,10,2,7,5,8,1,6,11/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:24nC3C3CCC3O1C3C3CCOCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s5;s2;s1s7;s8;s9;s1s10;s7;s2;s3;s3;s4;s4;s9;s9;s10;s10;s12;s12;s12;/rC:.4769,-.777,-.1009;-.9146,.4819,-.7927;-.4131,-1.6809,.7214;-1.7096,-.9293,1.0543;-2.1083,-.1697,-.2123;-3.2015,-.2653,-.7355;-.0007,1.3878,.0168;.9681,.5363,.3813;2.442,.4219,.5737;2.7035,-.5695,-.5889;1.5245,-1.3961,-.7252;-.1882,2.849,.2307;-.9108,.6351,-1.8707;.1106,-2.0377,1.6189;-.644,-2.5638,.1149;-2.5184,-1.5932,1.3634;-1.5276,-.2084,1.861;2.7171,-.0316,1.533;2.9966,1.3544,.4528;2.868,-.031,-1.5277;3.5418,-1.2455,-.4114;-1.1232,3.0449,.77;.6343,3.2831,.8054;-.2641,3.3815,-.7241; 0.000000 1.999999 0.000000 1.511774 2.687359 0.000000 2.477602 2.456625 1.535038 0.000000 2.657947 1.478636 2.455420 1.529796 0.000000 3.767739 2.406557 3.449924 2.422888 1.215748 0.000000 2.219966 1.520282 3.175380 3.060302 2.630651 3.680221 0.000000 1.482743 2.219488 2.634250 3.125855 3.211742 4.390442 1.340330 0.000000 2.398751 3.624635 3.548961 4.392299 4.655459 5.834049 2.685129 1.490791 0.000000 2.288838 3.773322 3.558870 4.722791 4.843048 5.914698 3.392710 2.274984 1.550143 0.000000 1.367653 3.079118 2.434871 3.720756 3.868403 4.859497 3.259865 2.295203 2.415366 1.446286 0.000000 3.701418 2.679239 4.561930 4.155558 3.604982 4.439889 1.488682 2.590091 3.595385 4.551928 4.676334 0.000000 2.655570 1.088812 3.511484 3.411871 2.198144 2.710449 2.226620 2.934604 4.154820 4.019639 3.371743 3.136867 0.000000 2.163619 3.635298 1.098644 2.204585 3.430173 4.433398 3.783186 2.981972 3.546425 3.708519 2.811750 5.088801 4.512672 0.000000 2.120344 3.189613 1.095820 2.165495 2.825401 3.542249 4.004816 3.504374 4.318395 3.959630 2.602352 5.433236 3.774487 1.763038 0.000000 3.432600 3.395182 2.202764 1.091113 2.162737 2.575972 4.127747 4.201817 5.412028 5.668175 4.554902 5.142566 4.243712 2.678552 2.452429 0.000000 2.861973 2.809757 2.170016 1.097139 2.153481 3.089877 2.877537 2.995484 4.220472 4.902559 4.173147 3.714778 3.875271 2.467523 3.062320 1.773958 0.000000 2.871216 4.343108 3.630059 4.542127 5.133247 6.342850 3.420520 2.169779 1.096126 2.189069 2.895471 4.293589 5.019169 3.290256 4.440796 5.466131 4.261102 0.000000 3.346314 4.196416 4.572822 5.265419 5.368875 6.515501 3.028971 2.188352 1.091647 2.207319 3.334580 3.525057 4.602597 4.603735 5.359123 6.319203 4.989342 1.779266 0.000000 2.882558 3.887324 4.306521 5.331725 5.149039 6.125459 3.553552 2.752353 2.191487 1.094679 2.076537 4.552680 3.852359 4.640121 4.631119 6.309689 5.553026 3.064413 2.420372 0.000000 3.115951 4.794692 4.136934 5.461222 5.755032 6.821901 4.434717 3.229070 2.227164 1.091425 2.047039 5.575880 5.048952 4.064823 4.419946 6.324336 5.651430 2.436081 2.793488 1.781872 0.000000 4.233895 3.009066 4.779039 4.027276 3.502734 4.188467 2.138541 3.289058 4.430522 5.436371 5.382227 1.097005 3.581326 5.298589 5.667130 4.879578 3.455073 4.979471 4.464406 5.538063 6.447130 0.000000 4.163023 3.577704 5.073980 4.827059 4.525475 5.447880 2.148815 2.799354 3.392356 4.589999 5.002994 1.093273 4.069561 5.408022 6.024752 5.833480 4.240163 3.981807 3.069929 4.627728 5.517464 1.773969 0.000000 4.269740 2.972436 5.266817 4.882140 4.034124 4.682678 2.143221 3.291759 4.215092 4.943209 5.101398 1.095938 3.045620 5.915864 6.016238 5.846982 4.600734 5.062780 4.015765 4.701150 5.999317 1.756105 1.776613 0.000000 1.4889864 0.8452526 0.6395713 -10.27152 -10.27119 -10.25709 -10.25605 -10.25445 -10.24995 -10.24449 -1.10348 -1.04721 -0.88476 -0.82939 -0.79438 -0.75382 -0.73056 -0.66279 -0.66136 -0.59470 -0.54658 -0.54108 -0.52450 -0.49405 -0.48227 -0.47314 -0.44907 -0.44146 -0.43397 -0.42659 -0.41984 -0.41202 -0.39189 -0.38988 -0.37397 -0.36965 -0.34940 -0.34106 -0.32101 -0.27424 -0.24997 -0.20744 -0.02816 0.01573 0.06220 0.09812 0.11637 0.13007 0.13530 0.14723 0.15047 0.16477 0.17062 0.17973 0.18282 0.19276 0.19903 0.20353 0.20958 0.21957 0.22806 0.24974 0.26270 0.27685 0.31263 0.31903 0.36165 0.37392 0.41001 0.47756 0.49642 0.52007 0.53457 0.53736 0.55409 0.56366 0.56831 0.58485 0.59485 0.60733 0.61327 0.62978 0.64881 0.65734 0.67110 0.70968 0.71474 0.72503 0.73582 0.77063 0.77593 0.79168 0.79995 0.82303 0.82623 0.84412 0.85679 0.86229 0.87792 0.88530 0.88897 0.90016 0.91266 0.91453 0.92580 0.93682 0.94544 0.96200 0.97703 0.97824 1.00541 1.00923 1.04425 1.06195 1.08019 1.09311 1.13633 1.14181 1.15603 1.21498 1.21926 1.28594 1.33014 1.38001 1.43272 1.43951 1.46459 1.50553 1.51581 1.55157 1.57678 1.62051 1.63935 1.69937 1.71121 1.73904 1.76288 1.79090 1.80721 1.81984 1.83217 1.86137 1.86819 1.87180 1.88674 1.91650 1.92074 1.93998 1.95742 1.98094 1.99640 2.01699 2.03045 2.06412 2.07883 2.08984 2.10198 2.13832 2.17373 2.20099 2.21135 2.22427 2.25137 2.25365 2.30738 2.30861 2.33241 2.36902 2.39104 2.40236 2.44136 2.46929 2.50697 2.53059 2.57594 2.58403 2.60489 2.64119 2.68479 2.70107 2.72578 2.73952 2.77208 2.83554 2.91993 2.98543 3.03028 3.04741 3.09271 3.19661 4.08184 4.13506 4.19962 4.21580 4.23848 4.36530 4.41898 4.47017 4.52211 4.65535 4.74162 4.79767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C O C C C C O C H H H H H H H H H H H H 0.307985 -0.370582 -0.353269 -0.432469 0.486740 -0.475404 0.088569 0.051984 -0.435486 -0.081598 -0.501218 -0.589446 0.195984 0.175169 0.202999 0.198814 0.190399 0.195190 0.196251 0.185641 0.190226 0.196018 0.183963 0.193540 0.00000 4.5826 1.3683 1.9231 5.1547 -76.4983 -67.1979 -69.6449 0.5480 -4.0909 -2.5112 -5.3847 3.9158 1.4688 0.5480 -4.0909 -2.5112 72.8369 1.7216 -5.5731 -6.0502 1.1350 14.1819 1.6532 -0.2219 1.7778 -0.5371 -1477.8981 -790.7615 -271.1275 -26.6758 -57.5917 7.0659 -0.2105 2.0257 -2.9943 -352.2065 -277.1169 -180.0952 -3.1379 4.4415 -1.5827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,4,3,9,10,2,7,5,8,1,6,11/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:24nC3C3CCC3O1C3C3CCOCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s5;s2;s1s7;s8;s9;s1s10;s7;s2;s3;s3;s4;s4;s9;s9;s10;s10;s12;s12;s12;/rC:.6151,-.7933,-.0106;-.9493,.5871,-.8452;-.4817,-1.5503,.7039;-1.7425,-.7243,.997;-2.1476,-.0799,-.3336;-3.1664,-.3671,-.9347;-.038,1.3751,-.0396;1.0438,.552,.1466;2.5462,.5496,.245;2.8194,-.7452,-.5407;1.6521,-1.5866,-.3697;-.3451,2.7174,.5358;-.678,.391,-1.8784;-.0535,-1.9824,1.6201;-.7614,-2.4007,.0715;-2.5438,-1.3545,1.3884;-1.5117,.0574,1.731;2.9031,.4639,1.2788;3.0249,1.4169,-.2139;2.9413,-.5509,-1.6111;3.6726,-1.3183,-.1784;-1.3544,2.7136,.9685;.3652,3.0101,1.3133;-.3514,3.4962,-.2357; 0.000000 2.247141 0.000000 1.512102 2.680871 0.000000 2.564766 2.396367 1.535528 0.000000 2.871504 1.463724 2.452252 1.532900 0.000000 3.915987 2.415306 3.360392 2.426172 1.217222 0.000000 2.264826 1.449323 3.050899 2.896092 2.579549 3.690962 0.000000 1.420670 2.226537 2.656578 3.180443 3.288569 4.442872 1.372016 0.000000 2.365973 3.661795 3.713280 4.536637 4.771022 5.904677 2.727742 1.505652 0.000000 2.267640 4.008861 3.618586 4.814077 5.015567 6.010571 3.593259 2.303903 1.538981 0.000000 1.354172 3.423274 2.388960 3.759633 4.087670 5.002418 3.425978 2.282611 2.395926 1.448983 0.000000 3.680434 2.609740 4.273252 3.743101 3.439539 4.431313 1.492378 2.601804 3.625398 4.812744 4.830466 0.000000 2.561908 1.086067 3.236548 3.262620 2.183511 2.767160 2.181589 2.662913 3.863848 3.913037 3.408284 3.369252 0.000000 2.126020 3.671856 1.099735 2.196270 3.438193 4.338835 3.745370 3.130232 3.880791 3.801726 2.650508 4.832069 4.273409 0.000000 2.117836 3.130978 1.096062 2.151688 2.733461 3.306371 3.846153 3.461630 4.435596 3.992116 2.585032 5.156037 3.406255 1.753332 0.000000 3.500068 3.361734 2.181540 1.091991 2.178738 2.599888 3.971021 4.248200 5.553447 5.732009 4.555277 4.705492 4.147273 2.578592 2.450741 0.000000 2.877520 2.689600 2.168133 1.096850 2.164706 3.166064 2.653955 3.047221 4.349418 4.956141 4.138335 3.140915 3.719446 2.509858 3.059363 1.782090 0.000000 2.911697 4.400894 3.980538 4.803412 5.329638 6.513705 3.349403 2.178683 1.097017 2.186217 2.913248 4.022536 4.774654 3.852636 4.805435 5.743438 4.456528 0.000000 3.276193 4.108734 4.684327 5.364583 5.386037 6.483350 3.068134 2.191546 1.091746 2.196315 3.306003 3.689192 4.187431 4.939167 5.384374 6.423238 5.119760 1.775099 0.000000 2.834030 4.125365 4.251447 5.363756 5.267851 6.147731 3.880124 2.811870 2.193679 1.094708 2.067761 5.107984 3.749371 4.632351 4.467939 6.303081 5.600826 3.063121 2.414838 0.000000 3.106843 5.043606 4.253339 5.572973 5.952525 6.946127 4.587221 3.242625 2.221947 1.089840 2.047212 5.739253 4.973894 4.190477 4.571056 6.410941 5.693524 2.427295 2.811039 1.782244 0.000000 4.139500 2.824078 4.360330 3.459805 3.182521 4.049176 2.130861 3.331514 4.518951 5.626825 5.414921 1.098156 3.735871 4.916187 5.226150 4.259107 2.767939 4.825299 4.717797 5.980299 6.545402 0.000000 4.035005 3.501223 4.678315 4.299811 4.309915 5.378796 2.160170 2.804303 3.457231 4.854190 5.061502 1.093017 4.258598 5.019449 5.664731 5.245730 3.523644 3.595179 3.456134 5.279176 5.647976 1.778747 0.000000 4.402803 3.031806 5.134917 4.611630 4.003092 4.830906 2.153058 3.280405 4.160509 5.304402 5.465079 1.096283 3.528123 5.792046 5.919170 5.565377 4.127929 4.698972 3.965301 5.395630 6.275005 1.751729 1.774661 0.000000 1.5439966 0.8095569 0.6206920 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=222939326. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 9.39D-15 1.33D-09 XBig12= 1.38D-01 1.02D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.39D-15 1.33D-09 XBig12= 2.43D-02 4.71D-02. 69 vectors produced by pass 2 Test12= 9.39D-15 1.33D-09 XBig12= 3.59D-04 3.01D-03. 69 vectors produced by pass 3 Test12= 9.39D-15 1.33D-09 XBig12= 2.03D-06 2.08D-04. 69 vectors produced by pass 4 Test12= 9.39D-15 1.33D-09 XBig12= 3.82D-09 7.45D-06. 56 vectors produced by pass 5 Test12= 9.39D-15 1.33D-09 XBig12= 3.97D-12 2.24D-07. 8 vectors produced by pass 6 Test12= 9.39D-15 1.33D-09 XBig12= 4.62D-15 9.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 409 with 75 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 6 6 6 6 6 8 6 6 6 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.028628177 0.025905679 -0.014249655 0.028645063 -0.025925063 0.014236408 0.000002830 0.000004844 0.000000856 -0.000003543 -0.000005678 -0.000014954 0.000015236 0.000000817 0.000005632 -0.000007827 -0.000006297 -0.000009190 0.000001454 -0.000011321 0.000002368 -0.000005490 0.000020404 0.000004837 0.000007580 0.000007013 -0.000001023 -0.000011880 -0.000008110 -0.000000533 -0.000001015 0.000017588 0.000015584 -0.000006388 -0.000001830 0.000000406 -0.000004189 0.000003846 -0.000001276 0.000003080 -0.000007055 -0.000004065 0.000005188 -0.000002615 -0.000006279 0.000005355 -0.000007286 -0.000002530 -0.000000797 -0.000004646 -0.000000099 -0.000004981 -0.000000370 0.000000778 -0.000000949 0.000003860 0.000005057 0.000003693 0.000011059 0.000002649 0.000004615 0.000008493 0.000000515 -0.000004183 -0.000002362 0.000007608 -0.000005129 0.000001365 0.000002550 -0.000009547 -0.000002336 0.000004356 0.028645063 0.006860775 7 -538.498778974 PT5101.300S 2021-07-21T12:07:36.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C O C C C C O C 0.307985 -0.174598 0.024899 -0.043256 0.486740 -0.475404 0.088569 0.051984 -0.044045 0.294269 -0.501218 -0.015925 0.00000 -10.26970 -10.26688 -10.26510 -10.25854 -10.24766 -10.24669 -10.24162 -1.11952 -1.04179 -0.88408 -0.83245 -0.79296 -0.76552 -0.72995 -0.66780 -0.65902 -0.60697 -0.55032 -0.53836 -0.52877 -0.49860 -0.48733 -0.47881 -0.44662 -0.43507 -0.43069 -0.42824 -0.41692 -0.41233 -0.39851 -0.39256 -0.38034 -0.37253 -0.35752 -0.34560 -0.34119 -0.26214 -0.23295 -0.20098 -0.04940 0.01808 0.04442 0.09823 0.10962 0.12643 0.13587 0.14065 0.15289 0.16746 0.17310 0.18092 0.18520 0.18785 0.19802 0.20954 0.21070 0.22322 0.24701 0.26009 0.27101 0.27823 0.31394 0.32083 0.36971 0.39226 0.41255 0.45210 0.51007 0.52074 0.53256 0.53687 0.55069 0.56663 0.57219 0.58061 0.59384 0.61223 0.62591 0.63983 0.65489 0.66543 0.68021 0.69331 0.71161 0.72508 0.74907 0.75232 0.76309 0.77775 0.81078 0.81355 0.82580 0.84223 0.85689 0.86542 0.86951 0.87630 0.88644 0.90196 0.91027 0.92364 0.92836 0.93367 0.94049 0.96602 0.96952 0.98548 0.99633 1.01977 1.02394 1.05595 1.08863 1.10431 1.10765 1.14305 1.16497 1.18909 1.21955 1.29209 1.31829 1.36584 1.38794 1.46296 1.46609 1.49783 1.54913 1.56547 1.60492 1.62117 1.65154 1.67310 1.72953 1.73480 1.75311 1.75787 1.78341 1.79637 1.80930 1.84884 1.86098 1.87307 1.88815 1.89715 1.91126 1.94268 1.96008 1.98960 1.99713 2.02467 2.04226 2.04712 2.08035 2.09402 2.10005 2.14190 2.16495 2.19333 2.20404 2.22552 2.24509 2.26730 2.27347 2.30595 2.35360 2.37456 2.41293 2.42701 2.45224 2.46487 2.50430 2.53322 2.54812 2.56926 2.60457 2.64670 2.68927 2.72267 2.73873 2.74006 2.78687 2.79837 2.94402 3.01599 3.04442 3.05616 3.10978 3.20039 4.10188 4.10868 4.18035 4.20732 4.24874 4.34608 4.38170 4.48329 4.53210 4.65525 4.69740 4.73927 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C O C C C C O C H H H H H H H H H H H H 0.344022 -0.392628 -0.369658 -0.423725 0.464312 -0.477216 0.056785 0.048756 -0.421471 -0.093038 -0.488812 -0.585454 0.207716 0.190267 0.212261 0.195802 0.187774 0.194591 0.197926 0.191135 0.195702 0.189025 0.179221 0.196705 0.00000 0.000 0.000 0.000 0.000 0.000 0.000 202.501 -30.232 153.818 22.178 -11.687 124.345 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9937 0.9487 2.0203 5.4698 -75.8062 -68.6263 -69.6037 -0.0942 -6.7209 -1.0057 -4.4608 2.7191 1.7417 -0.0942 -6.7209 -1.0057 72.2693 0.8037 -1.4076 -6.7022 1.8705 17.5144 5.3587 -2.9773 3.2703 1.0967 -1528.2740 -769.6651 -262.2840 -15.0730 -72.9298 35.6262 -19.3776 -5.3373 -14.4362 -366.1236 -293.8335 -173.8869 -11.0500 -0.0966 7.1075 0 -538.498779 5.905E-9 7.697E-6 -3.3164968,2.0215902,1.2949067,-0.0700454,-4.996837,-0.7476762 C01 [X(C10H12O2)] 1.964665 0.3732502 0.7948592 -0.000001245 -0.000015252 0.000008795 0.000010144 0.000012202 0.000004998 -0.000003777 0.000005130 0.000007124 0.000000807 0.000003869 0.000004261 0.000002006 0.000003712 0.000003215 -0.000002390 0.000004641 0.000006274 -0.000007068 -0.000004698 -0.000024628 0.000004848 0.000020783 0.000000465 -0.000000199 -0.000015947 0.000000488 -0.000000113 -0.000007860 0.000003765 -0.000007629 -0.000003369 -0.000000684 0.000004766 0.000000106 -0.000005514 -0.000008769 -0.000009491 0.000000828 -0.000003177 0.000005373 0.000009605 -0.000005393 0.000002031 0.000011887 -0.000002062 0.000009881 0.000009649 0.000000748 0.000009728 0.000002376 0.000003240 -0.000000088 -0.000004053 0.000000496 -0.000008586 -0.000010404 -0.000002968 -0.000013773 0.000000242 -0.000004164 -0.000009591 0.000003436 0.000007153 0.000005980 -0.000008412 0.000008245 0.000004714 -0.000011856 0.000006498 0.000000507 -0.000011858 152.1058 AuxInfo=1/0/N:12,4,3,9,10,2,7,5,8,1,6,11/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:24nC3C3CCC3O1C3C3CCOCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s5;s2;s1s7;s8;s9;s1s10;s7;s2;s3;s3;s4;s4;s9;s9;s10;s10;s12;s12;s12;/rC:.6151,-.7933,-.0106;-.9493,.5871,-.8452;-.4817,-1.5503,.7039;-1.7425,-.7243,.997;-2.1476,-.0799,-.3336;-3.1664,-.3671,-.9347;-.038,1.3751,-.0396;1.0438,.552,.1466;2.5462,.5496,.245;2.8194,-.7452,-.5407;1.6521,-1.5866,-.3697;-.3451,2.7174,.5358;-.678,.391,-1.8784;-.0535,-1.9824,1.6201;-.7614,-2.4007,.0715;-2.5438,-1.3545,1.3884;-1.5117,.0574,1.731;2.9031,.4639,1.2788;3.0249,1.4169,-.2139;2.9413,-.5509,-1.6111;3.6727,-1.3183,-.1784;-1.3544,2.7136,.9685;.3652,3.0101,1.3133;-.3514,3.4962,-.2357; Gaussian 09 GINC-G4 FRDCHEN ts1-c3 cation [4+5] mpw AM64L-G09RevD.01 RmPW1PW91 6-31G(d) Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,4,3,9,10,2,7,5,8,1,6,11/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:24nC3C3CCC3O1C3C3CCOCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s5;s2;s1s7;s8;s9;s1s10;s7;s2;s3;s3;s4;s4;s9;s9;s10;s10;s12;s12;s12;/rC:.6151,-.7933,-.0106;-.9493,.5871,-.8452;-.4817,-1.5503,.7039;-1.7425,-.7243,.997;-2.1476,-.0799,-.3336;-3.1664,-.3671,-.9347;-.038,1.3751,-.0396;1.0438,.552,.1466;2.5462,.5496,.245;2.8194,-.7452,-.5407;1.6521,-1.5866,-.3697;-.3451,2.7174,.5358;-.678,.391,-1.8784;-.0535,-1.9824,1.6201;-.7614,-2.4007,.0715;-2.5438,-1.3545,1.3884;-1.5117,.0574,1.731;2.9031,.4639,1.2788;3.0249,1.4169,-.2139;2.9413,-.5509,-1.6111;3.6726,-1.3183,-.1784;-1.3544,2.7136,.9685;.3652,3.0101,1.3133;-.3514,3.4962,-.2357; ts1-c3 cation [4+5] mpw Redundant internal coordinates found in file. Charge = 0 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 1 1 1 2 2 2 3 3 3 4 4 4 5 7 7 8 9 9 9 10 10 10 12 12 12 3 8 11 5 7 13 4 14 15 5 16 17 6 8 12 9 10 18 19 11 20 21 22 23 24 1.5121 1.4207 1.3542 1.4637 1.4493 1.0861 1.5355 1.0997 1.0961 1.5329 1.092 1.0969 1.2172 1.372 1.4924 1.5057 1.539 1.097 1.0917 1.449 1.0947 1.0898 1.0982 1.093 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 5 5 7 1 1 1 4 4 14 3 3 3 5 5 16 2 2 4 2 2 8 1 1 7 8 8 8 10 10 18 9 9 9 11 11 20 1 7 7 7 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 12 12 12 12 12 8 11 11 7 13 13 4 14 15 14 15 15 5 16 17 16 17 17 4 6 6 8 12 12 7 9 9 10 18 19 18 19 19 11 20 21 20 21 21 10 22 23 24 23 24 24 129.8433 112.7986 110.671 124.6293 117.0459 118.0268 114.6085 107.9341 107.5122 111.8384 108.5447 105.973 106.1053 111.1284 109.7791 111.0902 109.6915 109.0106 106.1778 128.3224 123.4118 104.1839 125.029 130.5034 108.372 107.8669 142.8059 98.344 112.7264 114.1298 110.956 112.0849 108.3883 106.5772 111.6914 114.3077 107.95 106.628 109.341 107.9412 109.7469 112.4238 111.639 108.5398 105.9281 108.3104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 11 11 11 3 3 11 11 3 8 7 7 13 13 5 5 13 13 1 1 1 14 14 14 15 15 15 3 3 16 16 17 17 2 2 12 12 2 2 2 8 8 8 1 1 1 7 7 7 8 8 8 18 18 18 19 19 19 9 20 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 3 3 3 3 3 3 8 8 8 8 11 11 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 4 14 15 4 14 15 7 9 7 9 10 10 4 6 4 6 8 12 8 12 5 16 17 5 16 17 5 16 17 2 6 2 6 2 6 1 9 1 9 22 23 24 22 23 24 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 1 1 38.0674 -87.2625 158.8203 -173.7789 60.8913 -53.026 -55.8223 132.6976 155.5024 -15.9777 -157.6915 -3.3495 -42.9463 153.2893 130.6418 -33.1226 103.4339 -70.9898 -70.0964 115.4799 51.4471 172.3182 -67.0126 174.7055 -64.4234 56.2458 -68.7346 52.1365 172.8057 -51.7701 112.9952 -172.6659 -7.9005 66.7475 -128.4872 -23.5702 142.9409 150.4229 -43.0659 43.9572 164.861 -73.1783 -128.9255 -8.0218 113.939 26.3083 -90.6496 145.1301 -140.2424 102.7997 -21.4207 -28.0903 89.5854 -145.6109 90.223 -152.1013 -27.2976 -148.4487 -30.7729 94.0308 20.8551 -99.2641 143.3438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-07 2 2 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. -0.01959 0.00141 0.00342 0.00375 0.00652 0.00764 0.01174 0.01577 0.02128 0.02441 0.03761 0.04086 0.04227 0.04389 0.04597 0.04627 0.04675 0.05616 0.05726 0.05868 0.06276 0.06392 0.07010 0.07568 0.08658 0.08767 0.09572 0.09834 0.10622 0.10746 0.11283 0.12519 0.12984 0.14463 0.15632 0.16557 0.18022 0.19162 0.19826 0.21926 0.23752 0.24429 0.25142 0.25920 0.26367 0.27201 0.30981 0.32099 0.33181 0.33237 0.33666 0.33790 0.34078 0.34349 0.34438 0.34584 0.35275 0.35306 0.35383 0.35798 0.36238 0.36534 0.36759 0.40501 0.49597 0.85711 D7 D20 D1 D19 D8 1 0.32829 0.31415 -0.26688 0.25693 0.24556 D15 D49 D2 D38 D50 Angle between quadratic step and forces= 73.64 degrees. 1 2 0.00021266 0.00000005 0.00000004 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 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 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 2.85746 2.68468 2.55901 2.76604 2.73882 2.05237 2.90173 2.07820 2.07126 2.89676 2.06356 2.07275 2.30022 2.59273 2.82019 2.84527 2.90825 2.07306 2.06310 2.73818 2.06870 2.05950 2.07521 2.06550 2.07168 2.26619 1.96871 1.93157 2.17519 2.04284 2.05996 2.00030 1.88380 1.87644 1.95195 1.89446 1.84958 1.85189 1.93956 1.91601 1.93889 1.91448 1.90259 1.85315 2.23965 2.15394 1.81835 2.18217 2.27771 1.89145 1.88263 2.49243 1.71643 1.96745 1.99194 1.93655 1.95625 1.89173 1.86012 1.94938 1.99505 1.88408 1.86101 1.90836 1.88393 1.91544 1.96217 1.94847 1.89438 1.84879 1.89037 0.66440 -1.52302 2.77194 -3.03301 1.06275 -0.92548 -0.97428 2.31601 2.71403 -0.27886 -2.75224 -0.05846 -0.74955 2.67540 2.28013 -0.57810 1.80526 -1.23900 -1.22341 2.01550 0.89792 3.00752 -1.16959 3.04919 -1.12440 0.98167 -1.19964 0.90995 3.01603 -0.90356 1.97214 -3.01359 -0.13789 1.16496 -2.24252 -0.41138 2.49479 2.62538 -0.75164 0.76720 2.87737 -1.27720 -2.25018 -0.14001 1.98861 0.45917 -1.58213 2.53300 -2.44769 1.79419 -0.37386 -0.49027 1.56356 -2.54139 1.57469 -2.65467 -0.47643 -2.59092 -0.53709 1.64115 0.36399 -1.73249 2.50182 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00006 0.00009 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00005 0.00005 0.00002 -0.00004 0.00003 -0.00004 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00005 0.00004 0.00006 0.00001 0.00001 0.00002 -0.00011 -0.00015 -0.00007 -0.00010 0.00027 0.00024 -0.00016 -0.00022 -0.00002 -0.00008 0.00001 0.00027 -0.00013 0.00014 -0.00008 -0.00006 -0.00008 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 0.00013 0.00019 0.00011 0.00017 0.00014 0.00020 0.00010 0.00014 -0.00018 -0.00014 0.00036 0.00031 0.00034 0.00069 0.00064 0.00067 -0.00007 -0.00013 -0.00010 -0.00011 -0.00017 -0.00014 0.00020 0.00023 0.00021 0.00025 0.00028 0.00026 0.00023 0.00026 0.00024 -0.00028 -0.00032 -0.00031 0.00000 0.00005 0.00000 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00006 0.00009 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00005 0.00005 0.00002 -0.00004 0.00003 -0.00004 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00005 0.00004 0.00006 0.00001 0.00001 0.00002 -0.00011 -0.00015 -0.00007 -0.00010 0.00027 0.00024 -0.00016 -0.00022 -0.00002 -0.00008 0.00001 0.00027 -0.00013 0.00014 -0.00008 -0.00006 -0.00008 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 0.00013 0.00019 0.00011 0.00017 0.00014 0.00020 0.00010 0.00014 -0.00018 -0.00014 0.00036 0.00031 0.00034 0.00069 0.00064 0.00067 -0.00007 -0.00013 -0.00010 -0.00011 -0.00017 -0.00014 0.00020 0.00023 0.00021 0.00025 0.00028 0.00026 0.00023 0.00026 0.00024 -0.00028 -0.00032 -0.00031 2.85745 2.68472 2.55901 2.76606 2.73878 2.05237 2.90171 2.07820 2.07126 2.89676 2.06357 2.07275 2.30021 2.59274 2.82019 2.84527 2.90826 2.07306 2.06310 2.73818 2.06869 2.05950 2.07522 2.06550 2.07167 2.26620 1.96868 1.93158 2.17518 2.04278 2.06004 2.00030 1.88381 1.87643 1.95195 1.89447 1.84957 1.85192 1.93956 1.91601 1.93888 1.91447 1.90258 1.85318 2.23964 2.15394 1.81837 2.18217 2.27767 1.89142 1.88261 2.49249 1.71648 1.96747 1.99190 1.93657 1.95621 1.89172 1.86016 1.94940 1.99502 1.88408 1.86100 1.90835 1.88396 1.91543 1.96215 1.94851 1.89436 1.84880 1.89038 0.66445 -1.52297 2.77199 -3.03300 1.06276 -0.92546 -0.97439 2.31586 2.71396 -0.27897 -2.75197 -0.05822 -0.74971 2.67518 2.28011 -0.57818 1.80527 -1.23873 -1.22354 2.01564 0.89785 3.00745 -1.16967 3.04912 -1.12446 0.98160 -1.19972 0.90989 3.01594 -0.90343 1.97232 -3.01348 -0.13772 1.16511 -2.24232 -0.41128 2.49493 2.62519 -0.75178 0.76755 2.87768 -1.27686 -2.24949 -0.13936 1.98928 0.45910 -1.58227 2.53290 -2.44780 1.79402 -0.37400 -0.49007 1.56379 -2.54118 1.57494 -2.65439 -0.47617 -2.59068 -0.53683 1.64139 0.36371 -1.73281 2.50151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001169 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.000920e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 7 7 8 9 9 9 10 10 10 12 12 12 3 8 11 5 7 13 4 14 15 5 16 17 6 8 12 9 10 18 19 11 20 21 22 23 24 1.5121 1.4207 1.3542 1.4637 1.4493 1.0861 1.5355 1.0997 1.0961 1.5329 1.092 1.0969 1.2172 1.372 1.4924 1.5057 1.539 1.097 1.0917 1.449 1.0947 1.0898 1.0982 1.093 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 5 5 7 1 1 1 4 4 14 3 3 3 5 5 16 2 2 4 2 2 8 1 1 7 8 8 8 10 10 18 9 9 9 11 11 20 1 7 7 7 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 12 12 12 12 12 8 11 11 7 13 13 4 14 15 14 15 15 5 16 17 16 17 17 4 6 6 8 12 12 7 9 9 10 18 19 18 19 19 11 20 21 20 21 21 10 22 23 24 23 24 24 129.8433 112.7986 110.671 124.6293 117.0459 118.0268 114.6085 107.9341 107.5122 111.8384 108.5447 105.973 106.1053 111.1284 109.7791 111.0902 109.6915 109.0106 106.1778 128.3224 123.4118 104.1839 125.029 130.5034 108.372 107.8669 142.8059 98.344 112.7264 114.1298 110.956 112.0849 108.3883 106.5772 111.6914 114.3077 107.95 106.628 109.341 107.9412 109.7469 112.4238 111.639 108.5398 105.9281 108.3104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 3 3 11 11 3 8 7 7 13 13 5 5 13 13 1 1 1 14 14 14 15 15 15 3 3 16 16 17 17 2 2 12 12 2 2 2 8 8 8 1 1 1 7 7 7 8 8 8 18 18 18 19 19 19 9 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 3 3 3 3 3 3 8 8 8 8 11 11 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 4 14 15 4 14 15 7 9 7 9 10 10 4 6 4 6 8 12 8 12 5 16 17 5 16 17 5 16 17 2 6 2 6 2 6 1 9 1 9 22 23 24 22 23 24 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 1 38.0674 -87.2625 158.8203 -173.7789 60.8913 -53.026 -55.8223 132.6976 155.5024 -15.9777 -157.6915 -3.3495 -42.9463 153.2893 130.6418 -33.1226 103.4339 -70.9898 -70.0964 115.4799 51.4471 172.3182 -67.0126 174.7055 -64.4234 56.2458 -68.7346 52.1365 172.8057 -51.7701 112.9952 -172.6659 -7.9005 66.7475 -128.4872 -23.5702 142.9409 150.4229 -43.0659 43.9572 164.861 -73.1783 -128.9255 -8.0218 113.939 26.3083 -90.6496 145.1301 -140.2424 102.7997 -21.4207 -28.0903 89.5854 -145.6109 90.223 -152.1013 -27.2976 -148.4487 -30.7729 94.0308 20.8551 -99.2641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) (6D, 7F) 24 24 24 1.00e+00 60 F 0.000000 2.247141 0.000000 1.512102 2.680871 0.000000 2.564766 2.396367 1.535528 0.000000 2.871504 1.463724 2.452252 1.532900 0.000000 3.915987 2.415306 3.360392 2.426172 1.217222 0.000000 2.264826 1.449323 3.050899 2.896092 2.579549 3.690962 0.000000 1.420670 2.226537 2.656578 3.180443 3.288569 4.442872 1.372016 0.000000 2.365973 3.661795 3.713280 4.536637 4.771022 5.904677 2.727742 1.505652 0.000000 2.267640 4.008861 3.618586 4.814077 5.015567 6.010571 3.593259 2.303903 1.538981 0.000000 1.354172 3.423274 2.388960 3.759633 4.087670 5.002418 3.425978 2.282611 2.395926 1.448983 0.000000 3.680434 2.609740 4.273252 3.743101 3.439539 4.431313 1.492378 2.601804 3.625398 4.812744 4.830466 0.000000 2.561908 1.086067 3.236548 3.262620 2.183511 2.767160 2.181589 2.662913 3.863848 3.913037 3.408284 3.369252 0.000000 2.126020 3.671856 1.099735 2.196270 3.438193 4.338835 3.745370 3.130232 3.880791 3.801726 2.650508 4.832069 4.273409 0.000000 2.117836 3.130978 1.096062 2.151688 2.733461 3.306371 3.846153 3.461630 4.435596 3.992116 2.585032 5.156037 3.406255 1.753332 0.000000 3.500068 3.361734 2.181540 1.091991 2.178738 2.599888 3.971021 4.248200 5.553447 5.732009 4.555277 4.705492 4.147273 2.578592 2.450741 0.000000 2.877520 2.689600 2.168133 1.096850 2.164706 3.166064 2.653955 3.047221 4.349418 4.956141 4.138335 3.140915 3.719446 2.509858 3.059363 1.782090 0.000000 2.911697 4.400894 3.980538 4.803412 5.329638 6.513705 3.349403 2.178683 1.097017 2.186217 2.913248 4.022536 4.774654 3.852636 4.805435 5.743438 4.456528 0.000000 3.276193 4.108734 4.684327 5.364583 5.386037 6.483350 3.068134 2.191546 1.091746 2.196315 3.306003 3.689192 4.187431 4.939167 5.384374 6.423238 5.119760 1.775099 0.000000 2.834030 4.125365 4.251447 5.363756 5.267851 6.147731 3.880124 2.811870 2.193679 1.094708 2.067761 5.107984 3.749371 4.632351 4.467939 6.303081 5.600826 3.063121 2.414838 0.000000 3.106843 5.043606 4.253339 5.572973 5.952525 6.946127 4.587221 3.242625 2.221947 1.089840 2.047212 5.739253 4.973894 4.190477 4.571056 6.410941 5.693524 2.427295 2.811039 1.782244 0.000000 4.139500 2.824078 4.360330 3.459805 3.182521 4.049176 2.130861 3.331514 4.518951 5.626825 5.414921 1.098156 3.735871 4.916187 5.226150 4.259107 2.767939 4.825299 4.717797 5.980299 6.545402 0.000000 4.035005 3.501223 4.678315 4.299811 4.309915 5.378796 2.160170 2.804303 3.457231 4.854190 5.061502 1.093017 4.258598 5.019449 5.664731 5.245730 3.523644 3.595179 3.456134 5.279176 5.647976 1.778747 0.000000 4.402803 3.031806 5.134917 4.611630 4.003092 4.830906 2.153058 3.280405 4.160509 5.304402 5.465079 1.096283 3.528123 5.792046 5.919170 5.565377 4.127929 4.698972 3.965301 5.395630 6.275005 1.751729 1.774661 0.000000 1.5439966 0.8095569 0.6206920 1 -538.498778974 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=222939333. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.39D-15 1.33D-09 XBig12= 1.98D+02 9.00D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.39D-15 1.33D-09 XBig12= 3.78D+01 7.56D-01. 72 vectors produced by pass 2 Test12= 9.39D-15 1.33D-09 XBig12= 4.70D-01 9.51D-02. 72 vectors produced by pass 3 Test12= 9.39D-15 1.33D-09 XBig12= 1.78D-03 4.34D-03. 72 vectors produced by pass 4 Test12= 9.39D-15 1.33D-09 XBig12= 2.77D-06 1.86D-04. 59 vectors produced by pass 5 Test12= 9.39D-15 1.33D-09 XBig12= 2.86D-09 5.36D-06. 8 vectors produced by pass 6 Test12= 9.39D-15 1.33D-09 XBig12= 2.78D-12 1.50D-07. 3 vectors produced by pass 7 Test12= 9.39D-15 1.33D-09 XBig12= 2.78D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 430 with 75 vectors. Isotropic polarizability for W= 0.000000 111.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1809S 2021-07-21T12:11:29.000 -10.26970 -10.26688 -10.26510 -10.25854 -10.24766 -10.24669 -10.24162 -1.11952 -1.04179 -0.88408 -0.83245 -0.79296 -0.76552 -0.72995 -0.66780 -0.65902 -0.60697 -0.55032 -0.53836 -0.52877 -0.49860 -0.48733 -0.47881 -0.44662 -0.43507 -0.43069 -0.42824 -0.41692 -0.41233 -0.39851 -0.39256 -0.38034 -0.37253 -0.35752 -0.34560 -0.34119 -0.26214 -0.23295 -0.20098 -0.04940 0.01808 0.04442 0.09823 0.10962 0.12643 0.13587 0.14065 0.15289 0.16746 0.17310 0.18092 0.18520 0.18785 0.19802 0.20954 0.21070 0.22322 0.24701 0.26009 0.27101 0.27823 0.31394 0.32083 0.36971 0.39226 0.41255 0.45210 0.51007 0.52074 0.53256 0.53687 0.55069 0.56663 0.57219 0.58061 0.59384 0.61223 0.62591 0.63983 0.65489 0.66543 0.68021 0.69331 0.71161 0.72508 0.74907 0.75232 0.76309 0.77775 0.81078 0.81355 0.82580 0.84223 0.85689 0.86542 0.86951 0.87630 0.88644 0.90196 0.91027 0.92364 0.92836 0.93367 0.94049 0.96602 0.96952 0.98548 0.99633 1.01977 1.02394 1.05595 1.08863 1.10431 1.10765 1.14305 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0.189025 0.179221 0.196705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C O C C C C O C 0.344022 -0.184911 0.032871 -0.040150 0.464313 -0.477217 0.056784 0.048757 -0.028953 0.293799 -0.488812 -0.020503 0.00000 144.538 -5.323 108.521 7.235 -1.268 82.421 228.820 -23.721 169.632 28.688 -4.411 128.112 -281.8033 -9.5126 -5.2790 -0.0005 0.0003 0.0004 10.6640 90.7321 130.4090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -281.8030 90.7213 130.4058 137.5344 152.6201 190.0375 237.2344 301.0292 342.4987 393.4496 423.4154 434.4582 493.0375 554.6730 576.2216 636.3029 659.0458 704.7270 726.3574 753.7468 810.6954 872.8426 921.5302 935.3624 968.0486 990.6117 1011.5649 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