Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 96.04429999999999 0 1 AuxInfo=1/0/N:5;6;7;3;4;1;2;8;9;10;11;12;13/rA:13nO0O0N0N0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.7919,.0017,.0374;1.3808,1.4506,-.0254;-.9168,1.0954,-.1404;1.4961,-1.406,-.2218;.3914,-.7225,.4202;-.9581,-1.1481,-.1243;.3985,.7289,.0544;.431,-.8084,1.5114;-.9317,-1.4043,-1.1908;-1.3785,-1.9939,.4282;1.4407,-2.4049,-.0276;2.378,-1.0862,.1768;1.7181,-1.4095,-1.2071; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 4 4 4 5 5 5 6 6 3 6 7 7 5 11 12 13 6 7 8 9 10 1.4119 1.4295 1.2215 1.3792 1.449 1.0191 1.0193 1.01 1.5162 1.4968 1.0953 1.0972 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 3 1 5 5 5 11 11 12 4 4 4 6 6 7 1 1 1 5 5 9 2 2 3 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 7 11 12 13 12 13 13 6 7 8 7 8 8 5 9 10 9 10 10 3 5 5 104.3175 111.5575 109.6619 109.7774 126.9716 106.263 101.212 101.0941 112.7707 110.2119 112.1382 100.8739 111.5894 108.6236 104.6408 108.1688 109.9082 113.1553 112.1853 108.6361 126.917 126.3471 106.7179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 6 3 3 3 1 1 11 11 11 12 12 12 13 13 13 4 4 4 7 7 7 8 8 8 4 4 6 6 8 8 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 5 9 10 2 5 6 7 8 6 7 8 6 7 8 1 9 10 1 9 10 1 9 10 2 3 2 3 2 3 -20.3572 32.9847 -87.9115 153.628 -179.801 -1.2744 -63.6558 -175.5293 63.3279 179.9525 68.079 -53.0638 58.1748 -53.6987 -174.8415 -150.4889 -32.9567 90.3929 -32.961 84.5712 -152.0792 82.2366 -160.2312 -36.8817 -41.2712 140.1913 -160.6582 20.8044 81.947 -96.5905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 13 1.00e+00 60 F Berny optimization. local minimum Step number 15 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00635 0.01770 0.03240 0.04192 0.04703 0.05278 0.05707 0.05997 0.07006 0.07700 0.10380 0.11033 0.13247 0.15294 0.16096 0.16454 0.17123 0.23276 0.26458 0.28212 0.33156 0.33998 0.34291 0.34417 0.35164 0.37454 0.38692 0.44637 0.46295 0.47967 0.48961 0.94372 -4.59343760e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.78996 2.70952 2.39189 2.48099 2.82011 1.92891 1.99089 1.93440 2.85823 2.92864 2.06366 2.08450 2.06333 1.88362 1.85508 1.99939 1.77315 1.96669 1.94239 1.89059 1.88729 2.08723 1.81554 1.87467 1.74484 1.98757 1.94038 1.77793 1.94033 1.88522 1.93072 2.01456 1.91107 2.28067 2.05883 1.94119 -0.39537 0.61258 -1.44451 2.74160 3.06101 -0.00170 -1.80835 2.54960 0.49120 2.37898 0.45375 -1.60465 0.36358 -1.56165 2.66313 -2.52903 -0.46506 1.71680 -0.56546 1.49851 -2.60281 1.50478 -2.71444 -0.53258 -0.54475 2.52913 -2.71073 0.36315 1.46776 -1.74154 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 0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 2.78999 2.70951 2.39190 2.48099 2.82011 1.92891 1.99088 1.93439 2.85824 2.92862 2.06366 2.08450 2.06333 1.88362 1.85507 1.99938 1.77316 1.96669 1.94237 1.89060 1.88730 2.08723 1.81554 1.87468 1.74484 1.98756 1.94038 1.77794 1.94034 1.88522 1.93073 2.01455 1.91106 2.28067 2.05882 1.94120 -0.39535 0.61257 -1.44454 2.74158 3.06101 -0.00172 -1.80838 2.54957 0.49116 2.37898 0.45374 -1.60467 0.36356 -1.56168 2.66310 -2.52903 -0.46505 1.71679 -0.56546 1.49853 -2.60281 1.50478 -2.71442 -0.53258 -0.54475 2.52914 -2.71073 0.36316 1.46777 -1.74152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000036 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.247930e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 4 4 4 5 5 5 6 6 3 6 7 7 5 11 12 13 6 7 8 9 10 1.4764 1.4338 1.2657 1.3129 1.4923 1.0207 1.0535 1.0236 1.5125 1.5498 1.092 1.1031 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 5 5 5 11 11 12 4 4 4 6 6 7 1 1 1 5 5 9 2 2 3 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 7 11 12 13 12 13 13 6 7 8 7 8 8 5 9 10 9 10 10 3 5 5 107.9237 106.2883 114.5566 101.5939 112.6832 111.2906 108.3226 108.1336 119.5892 104.0226 107.4107 99.9718 113.8793 111.1754 101.868 111.1727 108.0152 110.6224 115.4257 109.4965 130.6729 117.9621 111.2223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 3 1 1 11 11 11 12 12 12 13 13 13 4 4 4 7 7 7 8 8 8 4 4 6 6 8 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 9 10 2 5 6 7 8 6 7 8 6 7 8 1 9 10 1 9 10 1 9 10 2 3 2 3 2 -22.653 35.0983 -82.7641 157.082 175.383 -0.0973 -103.6107 146.0815 28.1436 136.3058 25.998 -91.9399 20.8319 -89.4759 152.5862 -144.9026 -26.646 98.3654 -32.3983 85.8583 -149.1303 86.2176 -155.5258 -30.5143 -31.2116 144.9085 -155.3132 20.8069 84.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.04429999999999 AuxInfo=1/0/N:5;6;7;3;4;1;2;8;9;10;11;12;13/rA:13nO0O0N0N0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.7919,.0017,.0374;1.3808,1.4506,-.0254;-.9168,1.0954,-.1404;1.4961,-1.406,-.2218;.3914,-.7225,.4202;-.9581,-1.1481,-.1243;.3985,.7289,.0544;.431,-.8084,1.5114;-.9317,-1.4043,-1.1908;-1.3785,-1.9939,.4282;1.4407,-2.4049,-.0276;2.378,-1.0862,.1768;1.7181,-1.4095,-1.2071; 0.000000 3.488450 0.000000 1.411946 2.327737 0.000000 3.586049 2.865664 3.476451 0.000000 2.331909 2.428958 2.308770 1.449034 0.000000 1.429479 3.497639 2.243938 2.469639 1.516168 0.000000 2.308021 1.221529 1.379233 2.416363 1.496804 2.322806 0.000000 2.787512 2.892569 2.858227 2.120270 1.095292 2.172673 2.118300 0.000000 2.055543 3.854383 2.711469 2.614035 2.193346 1.097159 2.805441 3.084466 0.000000 2.075101 4.436673 3.174941 3.005237 2.179236 1.094244 3.272781 2.419302 1.780005 0.000000 4.030589 3.855966 4.221686 1.019109 2.032738 2.709823 3.303575 2.436561 2.825335 2.885232 0.000000 4.311731 2.733248 3.964303 1.019265 2.034232 3.350232 2.688492 2.376792 3.595223 3.872779 1.630730 0.000000 3.982502 3.112942 3.788808 1.010004 2.209116 2.898756 2.811672 3.067275 2.649845 3.550294 1.568109 1.566905 0.000000 3.8703592 3.1125121 1.8343362 -10.23848 -10.23716 -1.06166 -1.02997 -0.99047 -0.78674 -0.76787 -0.64997 -0.60708 -0.57985 -0.54708 -0.50603 -0.47536 -0.44414 -0.41592 -0.38361 -0.36061 -0.35327 -0.29866 -0.26166 -0.21733 -0.16355 0.03047 0.06260 0.07915 0.10204 0.10706 0.14019 0.16039 0.17204 0.18870 0.23814 0.25198 0.28079 0.36353 0.40051 0.51026 0.52730 0.54134 0.57137 0.59243 0.62321 0.65682 0.66053 0.70405 0.71830 0.73928 0.75824 0.77942 0.78901 0.79981 0.81962 0.82328 0.85071 0.85367 0.89639 0.92036 0.95223 0.97846 1.02724 1.05279 1.08620 1.10551 1.16183 1.21092 1.26925 1.30229 1.36987 1.41042 1.46753 1.48848 1.55838 1.58072 1.62178 1.67029 1.74237 1.77853 1.80240 1.82119 1.83299 1.85354 1.89997 1.91428 1.97658 1.99358 2.00259 2.02613 2.04652 2.07488 2.09902 2.13165 2.21098 2.24513 2.26219 2.26601 2.27528 2.32602 2.36272 2.43007 2.45755 2.50253 2.57530 2.58856 2.62687 2.68097 2.70767 2.73552 2.76021 2.80116 2.84921 2.85664 2.91302 2.95153 2.96795 2.99059 3.08259 3.12817 3.20133 3.24501 3.38777 3.41307 3.43196 3.48647 3.77293 4.02968 4.07220 4.15294 4.43142 4.55883 4.76639 7.1781 -13.5467 -0.2082 15.3324 -39.3740 -37.2312 -37.1048 -11.3078 -1.9864 2.4871 -1.4706 0.6721 0.7986 -11.3078 -1.9864 2.4871 30.6341 -33.1555 -0.3185 11.6780 -29.2821 -3.0333 4.5840 -2.3878 -1.0935 2.9136 -355.1480 -299.0951 -55.3836 -41.5481 -5.3966 -35.8179 3.9679 -5.1190 3.3046 -102.7740 -67.1867 -61.7395 6.1254 -6.8578 -4.1381 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:5;6;7;3;4;1;2;8;9;10;11;12;13/rA:13nO0O0N0N0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.7621,.0192,.0417;1.3987,1.437,-.0394;-.9048,1.1615,-.1509;1.5222,-1.4319,-.1969;.3696,-.7378,.4122;-.9805,-1.1697,-.1228;.3632,.754,.0421;.4457,-.8473,1.4976;-.9179,-1.4316,-1.1901;-1.4325,-2.004,.4236;1.5215,-2.4406,-.009;2.4002,-1.0705,.1945;1.6342,-1.3454,-1.2117; 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0.000000 3.486256 0.000000 1.476350 2.343475 0.000000 3.620212 2.617547 3.491376 0.000000 2.288137 2.417322 2.366102 1.492341 0.000000 1.433836 3.504300 2.353385 2.596889 1.512512 0.000000 2.233972 1.265739 1.312883 2.397823 1.549772 2.345477 0.000000 2.800252 2.914255 2.968540 2.096396 1.092040 2.194899 2.194794 0.000000 2.101207 3.806242 2.809919 2.704343 2.163261 1.103066 2.806074 3.070768 0.000000 2.053381 4.463688 3.269951 3.227612 2.213141 1.091863 3.308627 2.479063 1.792452 0.000000 4.348924 3.431333 4.372721 1.020734 2.129575 3.203138 3.270024 2.296536 3.390271 3.552813 0.000000 3.999720 1.899719 3.463062 1.053526 1.992232 3.280997 2.204785 2.519505 3.405881 4.059948 1.712532 0.000000 3.809040 3.131974 3.769794 1.023641 2.110245 2.690261 2.871574 2.937036 2.369228 3.354580 1.657305 1.681971 0.000000 4.1033021 2.9957304 1.8425538 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:5;6;7;3;4;1;2;8;9;10;11;12;13/rA:13nO0O0N0N0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.7438,.0761,.0488;1.5583,1.1944,.0414;-.7814,1.187,-.0912;1.5471,-1.4123,-.1967;.3169,-.8435,.4277;-1.0365,-1.1511,-.1736;.4077,.6732,.1226;.3772,-1.0342,1.5013;-.9427,-1.3672,-1.2512;-1.5936,-1.9547,.3121;1.9504,-2.2043,.3054;2.1947,-.5814,-.1839;1.4032,-1.689,-1.1717; 0.000000 3.486260 0.000000 1.476385 2.343462 0.000000 3.620210 2.617576 3.491390 0.000000 2.288127 2.417312 2.366110 1.492337 0.000000 1.433817 3.504305 2.353398 2.596892 1.512511 0.000000 2.233978 1.265735 1.312882 2.397841 1.549767 2.345480 0.000000 2.800215 2.914221 2.968531 2.096400 1.092041 2.194885 2.194769 0.000000 2.101209 3.806280 2.809943 2.704351 2.163262 1.103070 2.806099 3.070761 0.000000 2.053374 4.463678 3.269976 3.227588 2.213128 1.091865 3.308622 2.479033 1.792448 0.000000 4.348922 3.431330 4.372730 1.020734 2.129575 3.203157 3.270023 2.296536 3.390302 3.552804 0.000000 3.999710 1.899736 3.463053 1.053533 1.992222 3.280989 2.204785 2.519515 3.405877 4.059924 1.712531 0.000000 3.809049 3.132045 3.769827 1.023639 2.110239 2.690263 2.871616 2.937032 2.369237 3.354548 1.657310 1.681981 0.000000 4.1032525 2.9957432 1.8425470 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:5;6;7;3;4;1;2;8;9;10;11;12;13/rA:13nO0O0N0N0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.7438,.0761,.0488;1.5583,1.1944,.0414;-.7814,1.187,-.0912;1.5471,-1.4123,-.1967;.3169,-.8435,.4277;-1.0365,-1.1511,-.1736;.4077,.6732,.1226;.3772,-1.0342,1.5013;-.9427,-1.3672,-1.2512;-1.5936,-1.9547,.3121;1.9504,-2.2043,.3054;2.1947,-.5814,-.1839;1.4032,-1.689,-1.1717; 0.000000 3.486260 0.000000 1.476385 2.343462 0.000000 3.620210 2.617576 3.491390 0.000000 2.288127 2.417312 2.366110 1.492337 0.000000 1.433817 3.504305 2.353398 2.596892 1.512511 0.000000 2.233978 1.265735 1.312882 2.397841 1.549767 2.345480 0.000000 2.800215 2.914221 2.968531 2.096400 1.092041 2.194885 2.194769 0.000000 2.101209 3.806280 2.809943 2.704351 2.163262 1.103070 2.806099 3.070761 0.000000 2.053374 4.463678 3.269976 3.227588 2.213128 1.091865 3.308622 2.479033 1.792448 0.000000 4.348922 3.431330 4.372730 1.020734 2.129575 3.203157 3.270023 2.296536 3.390302 3.552804 0.000000 3.999710 1.899736 3.463053 1.053533 1.992222 3.280989 2.204785 2.519515 3.405877 4.059924 1.712531 0.000000 3.809049 3.132045 3.769827 1.023639 2.110239 2.690263 2.871616 2.937032 2.369237 3.354548 1.657310 1.681981 0.000000 4.1032525 2.9957432 1.8425470 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 7 6 6 6 1 1 1 1 1 1 0.006379199 -0.022443014 0.007986573 0.042102004 0.019157938 -0.002254833 0.044119425 0.035601504 -0.003063368 0.037826695 -0.036600889 0.020358131 -0.024847666 0.005275910 -0.010047571 -0.014701238 -0.013508362 0.005435969 -0.093875067 0.009060173 -0.006060473 0.009634962 -0.009550229 -0.002453762 0.007507211 -0.001973746 -0.002318301 -0.003269047 0.000252891 -0.001063026 0.003468236 -0.006173369 0.006407805 0.004635386 0.003543822 0.007229126 -0.018980100 0.017357370 -0.020156270 0.093875067 0.023082757 5 -377.815456358 PT9138.400S 2021-11-11T21:06:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C H H H H H H -0.441943 -0.638266 -0.392581 -0.502632 -0.111949 0.074876 0.480966 0.187495 0.108728 0.121157 0.373818 0.366861 0.373470 -0.00000 -10.24858 -10.24324 -1.05328 -1.00960 -0.97684 -0.80501 -0.76615 -0.64358 -0.59498 -0.56645 -0.53051 -0.49650 -0.48780 -0.44135 -0.41195 -0.38636 -0.36690 -0.34480 -0.30128 -0.27981 -0.24070 -0.19126 0.03496 0.05257 0.09307 0.10017 0.10900 0.13640 0.15049 0.16011 0.17544 0.23344 0.25695 0.27473 0.36831 0.42522 0.50361 0.51396 0.53337 0.57893 0.58488 0.61997 0.64219 0.66553 0.69352 0.70824 0.73192 0.74046 0.76008 0.78017 0.80336 0.80822 0.82887 0.83854 0.84449 0.88199 0.90156 0.95600 0.96589 1.02649 1.04470 1.07421 1.12469 1.17924 1.19290 1.26160 1.30757 1.36846 1.42694 1.45011 1.51803 1.52601 1.55287 1.63884 1.70342 1.72646 1.75149 1.77052 1.79983 1.83845 1.86199 1.88417 1.92676 1.93404 1.96439 1.99376 2.00101 2.02590 2.05930 2.11262 2.14078 2.16976 2.19209 2.23845 2.25398 2.30653 2.33262 2.36203 2.39860 2.45040 2.47933 2.55070 2.60431 2.64806 2.67208 2.69553 2.70754 2.71774 2.77160 2.79221 2.87128 2.87437 2.93904 2.94871 2.98027 3.05325 3.15278 3.16733 3.23580 3.31595 3.36101 3.41210 3.45558 3.73971 4.03746 4.07964 4.16603 4.42058 4.50723 4.70822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C H H H H H H -0.455912 -0.663453 -0.357965 -0.520772 -0.098844 0.081215 0.523990 0.179877 0.105202 0.132001 0.369079 0.343853 0.361728 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4136 -12.1140 -0.4549 13.2764 -41.3562 -36.4288 -37.2643 -9.7694 -1.3004 1.4467 -3.0064 1.9209 1.0855 -9.7694 -1.3004 1.4467 14.8388 -21.2125 -2.7605 10.1957 -26.5064 -2.6458 1.5859 -1.7653 -1.0186 0.7632 -390.4868 -290.4981 -56.8635 -35.0236 -5.0468 -30.1070 -2.4472 -4.9593 0.1341 -96.3530 -73.4939 -56.3563 -1.2227 -3.1031 -4.0097 0 -377.8154564 6.097E-9 6.706E-6 -2.2352134,1.4281752,0.8070382,-7.2633279,-0.9668325,1.0755974 C01 [X(C3H6N2O2)] 2.1298845 -4.7659968 -0.1789906 0.000001399 0.000004225 0.000001344 0.000018008 -0.000002686 -0.000009621 0.000010567 0.000010180 -0.000004445 -0.000000929 -0.000004583 -0.000005178 0.000003352 0.000005115 0.000002521 -0.000004172 0.000010334 0.000004236 -0.000001928 -0.000008609 -0.000005995 0.000000161 0.000004513 0.000000960 -0.000006481 0.000000150 0.000004608 -0.000005249 0.000009606 0.000008886 -0.000005917 -0.000005399 0.000003128 -0.000000692 -0.000013932 -0.000003920 -0.000008119 -0.000008914 0.000003475 96.04429999999999 AuxInfo=1/0/N:5;6;7;3;4;1;2;8;9;10;11;12;13/rA:13nO0O0N0N0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.7438,.0761,.0488;1.5583,1.1943,.0414;-.7814,1.187,-.0912;1.5471,-1.4123,-.1967;.3169,-.8435,.4277;-1.0365,-1.1511,-.1736;.4077,.6732,.1226;.3772,-1.0342,1.5013;-.9427,-1.3672,-1.2512;-1.5936,-1.9547,.3121;1.9504,-2.2043,.3054;2.1947,-.5814,-.1839;1.4032,-1.689,-1.1717; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:5;6;7;3;4;1;2;8;9;10;11;12;13/rA:13nO0O0N0N0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.7438,.0761,.0488;1.5583,1.1944,.0414;-.7814,1.187,-.0912;1.5471,-1.4123,-.1967;.3169,-.8435,.4277;-1.0365,-1.1511,-.1736;.4077,.6732,.1226;.3772,-1.0342,1.5013;-.9427,-1.3672,-1.2512;-1.5936,-1.9547,.3121;1.9504,-2.2043,.3054;2.1947,-.5814,-.1839;1.4032,-1.689,-1.1717; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 4 4 4 5 5 5 6 6 3 6 7 7 5 11 12 13 6 7 8 9 10 1.4764 1.4338 1.2657 1.3129 1.4923 1.0207 1.0535 1.0236 1.5125 1.5498 1.092 1.1031 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 5 5 5 11 11 12 4 4 4 6 6 7 1 1 1 5 5 9 2 2 3 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 7 11 12 13 12 13 13 6 7 8 7 8 8 5 9 10 9 10 10 3 5 5 107.9237 106.2883 114.5566 101.5939 112.6832 111.2906 108.3226 108.1336 119.5892 104.0226 107.4107 99.9718 113.8793 111.1754 101.868 111.1727 108.0152 110.6224 115.4257 109.4965 130.6729 117.9621 111.2223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 3 3 3 1 1 11 11 11 12 12 12 13 13 13 4 4 4 7 7 7 8 8 8 4 4 6 6 8 8 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 5 9 10 2 5 6 7 8 6 7 8 6 7 8 1 9 10 1 9 10 1 9 10 2 3 2 3 2 3 -22.653 35.0983 -82.7641 157.082 175.383 -0.0973 -103.6107 146.0815 28.1436 136.3058 25.998 -91.9399 20.8319 -89.4759 152.5862 -144.9026 -26.646 98.3654 -32.3983 85.8583 -149.1303 86.2176 -155.5258 -30.5143 -31.2116 144.9085 -155.3132 20.8069 84.0967 -99.7832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00282 0.00587 0.01671 0.02876 0.03409 0.04102 0.04407 0.04660 0.05597 0.05930 0.06897 0.09015 0.09910 0.10369 0.12687 0.14553 0.14742 0.16608 0.19608 0.22014 0.25887 0.26953 0.29189 0.32430 0.33614 0.34453 0.34820 0.36322 0.38387 0.43505 0.44514 0.49518 0.67254 Angle between quadratic step and forces= 65.14 degrees. 1 2 0.00001662 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.78996 2.70952 2.39189 2.48099 2.82011 1.92891 1.99089 1.93440 2.85823 2.92864 2.06366 2.08450 2.06333 1.88362 1.85508 1.99939 1.77315 1.96669 1.94239 1.89059 1.88729 2.08723 1.81554 1.87467 1.74484 1.98757 1.94038 1.77793 1.94033 1.88522 1.93072 2.01456 1.91107 2.28067 2.05883 1.94119 -0.39537 0.61258 -1.44451 2.74160 3.06101 -0.00170 -1.80835 2.54960 0.49120 2.37898 0.45375 -1.60465 0.36358 -1.56165 2.66313 -2.52903 -0.46506 1.71680 -0.56546 1.49851 -2.60281 1.50478 -2.71444 -0.53258 -0.54475 2.52913 -2.71073 0.36315 1.46776 -1.74154 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 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 -0.00004 -0.00006 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 -0.00004 -0.00006 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00003 2.79000 2.70951 2.39191 2.48099 2.82011 1.92891 1.99087 1.93439 2.85824 2.92861 2.06366 2.08450 2.06333 1.88362 1.85507 1.99938 1.77316 1.96669 1.94236 1.89060 1.88730 2.08722 1.81555 1.87468 1.74484 1.98755 1.94039 1.77794 1.94034 1.88522 1.93073 2.01455 1.91106 2.28067 2.05883 1.94121 -0.39535 0.61257 -1.44453 2.74158 3.06101 -0.00172 -1.80839 2.54956 0.49114 2.37897 0.45373 -1.60469 0.36355 -1.56169 2.66307 -2.52904 -0.46506 1.71678 -0.56546 1.49852 -2.60282 1.50478 -2.71442 -0.53258 -0.54475 2.52914 -2.71073 0.36316 1.46778 -1.74151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000059 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.379109e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 4 4 4 5 5 5 6 6 3 6 7 7 5 11 12 13 6 7 8 9 10 1.4764 1.4338 1.2657 1.3129 1.4923 1.0207 1.0535 1.0236 1.5125 1.5498 1.092 1.1031 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 5 5 5 11 11 12 4 4 4 6 6 7 1 1 1 5 5 9 2 2 3 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 7 11 12 13 12 13 13 6 7 8 7 8 8 5 9 10 9 10 10 3 5 5 107.9237 106.2883 114.5566 101.5939 112.6832 111.2906 108.3226 108.1336 119.5892 104.0226 107.4107 99.9718 113.8793 111.1754 101.868 111.1727 108.0152 110.6224 115.4257 109.4965 130.6729 117.9621 111.2223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 3 1 1 11 11 11 12 12 12 13 13 13 4 4 4 7 7 7 8 8 8 4 4 6 6 8 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 9 10 2 5 6 7 8 6 7 8 6 7 8 1 9 10 1 9 10 1 9 10 2 3 2 3 2 -22.653 35.0983 -82.7641 157.082 175.383 -0.0973 -103.6107 146.0815 28.1436 136.3058 25.998 -91.9399 20.8319 -89.4759 152.5862 -144.9026 -26.646 98.3654 -32.3983 85.8583 -149.1303 86.2176 -155.5258 -30.5143 -31.2116 144.9085 -155.3132 20.8069 84.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 13 13 13 1.00e+00 60 F 0.000000 3.486260 0.000000 1.476385 2.343462 0.000000 3.620210 2.617576 3.491390 0.000000 2.288127 2.417312 2.366110 1.492337 0.000000 1.433817 3.504305 2.353398 2.596892 1.512511 0.000000 2.233978 1.265735 1.312882 2.397841 1.549767 2.345480 0.000000 2.800215 2.914221 2.968531 2.096400 1.092041 2.194885 2.194769 0.000000 2.101209 3.806280 2.809943 2.704351 2.163262 1.103070 2.806099 3.070761 0.000000 2.053374 4.463678 3.269976 3.227588 2.213128 1.091865 3.308622 2.479033 1.792448 0.000000 4.348922 3.431330 4.372730 1.020734 2.129575 3.203157 3.270023 2.296536 3.390302 3.552804 0.000000 3.999710 1.899736 3.463053 1.053533 1.992222 3.280989 2.204785 2.519515 3.405877 4.059924 1.712531 0.000000 3.809049 3.132045 3.769827 1.023639 2.110239 2.690263 2.871616 2.937032 2.369237 3.354548 1.657310 1.681981 0.000000 4.1032525 2.9957432 1.8425470 1 -377.815456358 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=103280186. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.94D-15 2.38D-09 XBig12= 6.20D+01 4.10D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.94D-15 2.38D-09 XBig12= 2.34D+01 1.29D+00. 39 vectors produced by pass 2 Test12= 6.94D-15 2.38D-09 XBig12= 1.86D-01 6.51D-02. 39 vectors produced by pass 3 Test12= 6.94D-15 2.38D-09 XBig12= 5.75D-04 3.58D-03. 39 vectors produced by pass 4 Test12= 6.94D-15 2.38D-09 XBig12= 1.01D-06 1.31D-04. 26 vectors produced by pass 5 Test12= 6.94D-15 2.38D-09 XBig12= 1.12D-09 4.47D-06. 3 vectors produced by pass 6 Test12= 6.94D-15 2.38D-09 XBig12= 1.08D-12 1.48D-07. 1 vectors produced by pass 7 Test12= 6.94D-15 2.38D-09 XBig12= 9.18D-16 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 225 with 42 vectors. Isotropic polarizability for W= 0.000000 61.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1673.100S 2021-11-11T21:07:23.000 -10.24858 -10.24324 -1.05328 -1.00960 -0.97684 -0.80501 -0.76615 -0.64358 -0.59498 -0.56645 -0.53051 -0.49650 -0.48780 -0.44135 -0.41195 -0.38636 -0.36690 -0.34480 -0.30128 -0.27981 -0.24070 -0.19126 0.03496 0.05257 0.09307 0.10017 0.10900 0.13640 0.15049 0.16011 0.17544 0.23344 0.25695 0.27473 0.36831 0.42522 0.50361 0.51396 0.53337 0.57893 0.58488 0.61997 0.64219 0.66553 0.69352 0.70824 0.73192 0.74046 0.76008 0.78017 0.80336 0.80822 0.82887 0.83854 0.84449 0.88199 0.90156 0.95600 0.96589 1.02649 1.04470 1.07421 1.12469 1.17924 1.19290 1.26160 1.30757 1.36846 1.42694 1.45011 1.51803 1.52601 1.55287 1.63884 1.70342 1.72646 1.75149 1.77052 1.79983 1.83845 1.86199 1.88417 1.92676 1.93404 1.96439 1.99376 2.00101 2.02590 2.05930 2.11262 2.14078 2.16976 2.19209 2.23845 2.25398 2.30653 2.33262 2.36203 2.39860 2.45040 2.47933 2.55070 2.60431 2.64806 2.67208 2.69553 2.70754 2.71774 2.77160 2.79221 2.87128 2.87437 2.93904 2.94871 2.98027 3.05325 3.15278 3.16733 3.23580 3.31595 3.36101 3.41210 3.45558 3.73971 4.03746 4.07964 4.16603 4.42058 4.50723 4.70822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C H H H H H H -0.455912 -0.663453 -0.357965 -0.520772 -0.098844 0.081216 0.523990 0.179877 0.105202 0.132001 0.369079 0.343853 0.361728 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N N C C C -0.455912 -0.663453 -0.357965 0.553888 0.081032 0.318418 0.523990 0.00000 75.398 1.186 63.997 0.905 -0.116 44.349 100.427 1.385 76.018 1.176 -1.049 52.066 -26.8582 -8.5155 -0.0007 -0.0007 0.0008 11.0612 150.9647 268.4200 293.5554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 150.8956 268.4101 293.5417 333.9973 384.7823 501.3001 596.0970 692.9181 706.8187 788.7218 857.0324 947.1119 983.1210 995.2185 1081.7645 1105.5028 1170.8399 1234.0187 1293.5281 1353.6383 1388.8958 1416.1010 1446.6058 1505.5886 1625.8814 1660.9378 1700.4436 2976.6533 3022.9520 3117.8278 3129.8039 3471.0168 3548.8953 2.9161 2.9184 4.2722 1.2926 2.6953 5.1727 4.8728 4.8505 8.9220 4.4639 7.6144 2.3556 4.3279 1.5133 2.4488 1.3806 1.6069 1.4936 1.4326 1.2571 4.9360 1.4499 1.3483 1.1326 1.1197 1.0474 5.5019 1.0715 1.0665 1.0869 1.0937 1.0585 1.0925 0.0391 0.1239 0.2169 0.0850 0.2351 0.7659 1.0201 1.3721 2.6262 1.6361 3.2952 1.2450 2.4646 0.8831 1.6884 0.9941 1.2978 1.3401 1.4123 1.3572 5.6100 1.7131 1.6624 1.5127 1.7440 1.7024 9.3732 5.5936 5.7421 6.2249 6.3120 7.5140 8.1068 4.7819 94.0939 14.2441 1.3035 16.2957 19.1778 22.6062 19.6174 0.4903 23.9334 69.9450 13.3990 73.9147 8.8793 20.4365 48.2070 4.3345 1.1004 0.7751 0.2916 92.3124 177.6650 314.6005 6.3041 114.0516 50.9718 353.4011 93.3452 325.2413 17.1026 28.2416 83.4986 128.5786 0.00 0.02 -0.12 0.01 0.05 0.16 0.03 -0.03 -0.14 -0.06 0.01 -0.16 0.04 0.01 0.05 -0.02 -0.06 0.21 0.02 0.01 0.03 0.24 0.01 0.04 -0.09 -0.38 0.27 -0.01 0.09 0.47 -0.12 -0.16 -0.38 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