Gaussian 16 GINC-EXP-8-24 SEFOFDAU [6+4] or [2+4} theyproposed ts guess ES64L-G16RevC.01 26-Sep-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 13 13 20 20 110 (5D, 7F) def2SVP 33 33 C1[X(C4H8O)] C1[X(C4H8O)] RM062X def2SVP FOpt #opt freq m062x scrf=(smd,solvent=water) def2svp 64.04220000000001 0 1 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(3,4)/rA:13COCCCHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s1;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; g16 Output=30_neutral.log nprocshared=12 mem=20GB # opt freq m062x scrf=(smd,solvent=water) def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=1,74=-55/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 [6+4] or [2+4} they proposed ts guess Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 3 3 3 4 4 4 5 5 2 5 6 7 3 4 8 9 5 10 11 12 13 1.4304 1.525 1.1203 1.1203 1.4304 1.525 1.1203 1.1203 1.5226 1.1176 1.1176 1.1176 1.1176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 5 5 6 1 2 2 2 4 4 8 3 3 3 5 5 10 1 1 1 4 4 12 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 6 7 6 7 7 3 4 8 9 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 108.9629 106.8196 106.8196 112.2011 112.2012 109.5484 110.5455 108.9629 106.8196 106.8196 112.1817 112.1816 109.5889 105.7643 110.7069 110.7068 111.045 111.0451 107.6128 105.7644 110.7069 110.7069 111.045 111.045 107.6128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 5 6 7 2 2 2 6 6 6 7 7 7 1 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 4 12 13 4 12 13 4 12 13 4 8 9 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 13 0.0 121.4173 -121.4173 0.0 -120.3722 120.3722 -118.0794 121.5484 2.2928 118.0794 -2.2928 -121.5484 0.0 121.3939 -121.3939 0.0 120.3722 -120.3722 -118.0675 2.3047 121.5603 118.0675 -121.5603 -2.3047 0.0 120.1512 -120.1512 -120.1511 0.0 119.6977 120.1511 -119.6977 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 115 A 110 A 181 115 188.8565667760 13 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00473 0.00831 0.02755 0.03161 0.04548 0.05036 0.05097 0.05166 0.05953 0.06003 0.07237 0.07452 0.07770 0.10115 0.11361 0.11389 0.11424 0.12625 0.21809 0.23408 0.27267 0.28560 0.31424 0.31536 0.31536 0.31536 0.31812 0.31812 0.31812 0.32107 0.34084 0.37505 0.40075 -4.29252034e-07 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 A24 A25 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 2.68256 2.90199 2.08165 2.08165 2.68256 2.90199 2.08165 2.08165 2.91019 2.07308 2.07308 2.07308 2.07308 1.88847 1.90085 1.90085 1.94780 1.94780 1.87723 1.96467 1.88847 1.90085 1.90085 1.94781 1.94781 1.87722 1.84158 1.93323 1.93323 1.94136 1.94136 1.87418 1.84158 1.93323 1.93323 1.94136 1.94136 1.87418 0.00000 2.12033 -2.12033 0.00000 -2.10274 2.10274 -2.09108 2.08937 0.01166 2.09108 -0.01166 -2.08937 -0.00000 2.12033 -2.12034 0.00000 2.10274 -2.10274 -2.09109 0.01165 2.08936 2.09109 -2.08936 -0.01165 -0.00000 2.09740 -2.09740 -2.09740 0.00000 2.08838 2.09740 -2.08838 -0.00000 -0.00005 0.00005 0.00006 0.00006 -0.00005 0.00005 0.00006 0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00015 -0.00008 0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00043 0.00005 0.00021 0.00021 -0.00043 0.00005 0.00021 0.00021 0.00015 0.00012 0.00012 0.00012 0.00012 -0.00012 0.00030 0.00030 -0.00020 -0.00020 -0.00005 0.00036 -0.00012 0.00030 0.00030 -0.00020 -0.00020 -0.00005 -0.00006 -0.00010 -0.00010 0.00000 0.00000 0.00025 -0.00006 -0.00010 -0.00010 0.00000 0.00000 0.00025 0.00000 -0.00014 0.00014 0.00000 0.00009 -0.00009 -0.00017 -0.00008 -0.00026 0.00017 0.00026 0.00008 -0.00000 -0.00013 0.00013 0.00000 -0.00009 0.00009 -0.00017 -0.00026 -0.00008 0.00017 0.00008 0.00026 -0.00000 -0.00016 0.00016 0.00016 -0.00000 0.00031 -0.00016 -0.00031 -0.00000 0.00008 0.00027 -0.00001 -0.00001 0.00007 0.00027 -0.00002 -0.00002 0.00007 -0.00012 -0.00012 -0.00012 -0.00012 -0.00013 0.00009 0.00009 0.00002 0.00002 -0.00007 0.00020 -0.00014 0.00009 0.00009 0.00001 0.00001 -0.00006 0.00004 -0.00010 -0.00010 0.00016 0.00016 -0.00014 0.00003 -0.00010 -0.00010 0.00016 0.00016 -0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00016 0.00016 -0.00003 -0.00019 0.00012 0.00003 -0.00012 0.00019 -0.00000 -0.00001 0.00001 0.00000 0.00016 -0.00016 -0.00003 0.00013 -0.00018 0.00003 0.00018 -0.00013 -0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00035 0.00032 0.00019 0.00019 -0.00036 0.00032 0.00019 0.00019 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 0.00039 0.00039 -0.00018 -0.00018 -0.00012 0.00056 -0.00026 0.00039 0.00039 -0.00018 -0.00018 -0.00011 -0.00002 -0.00020 -0.00020 0.00016 0.00016 0.00010 -0.00003 -0.00021 -0.00021 0.00016 0.00016 0.00010 0.00000 -0.00014 0.00014 0.00000 -0.00007 0.00007 -0.00020 -0.00027 -0.00014 0.00020 0.00014 0.00027 -0.00000 -0.00015 0.00015 0.00000 0.00007 -0.00007 -0.00020 -0.00013 -0.00027 0.00020 0.00027 0.00013 -0.00000 -0.00017 0.00017 0.00017 -0.00000 0.00035 -0.00017 -0.00035 0.00000 2.68221 2.90231 2.08184 2.08184 2.68221 2.90231 2.08185 2.08185 2.91041 2.07308 2.07308 2.07308 2.07308 1.88822 1.90124 1.90124 1.94762 1.94762 1.87711 1.96523 1.88822 1.90124 1.90124 1.94762 1.94762 1.87710 1.84156 1.93302 1.93302 1.94152 1.94152 1.87428 1.84156 1.93302 1.93302 1.94152 1.94152 1.87428 0.00000 2.12018 -2.12018 0.00000 -2.10280 2.10280 -2.09128 2.08910 0.01152 2.09129 -0.01152 -2.08910 -0.00000 2.12019 -2.12019 0.00000 2.10281 -2.10280 -2.09129 0.01152 2.08910 2.09129 -2.08909 -0.01152 -0.00000 2.09723 -2.09723 -2.09723 0.00000 2.08873 2.09723 -2.08873 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000035 0.000509 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.146261e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 3 3 3 4 4 4 5 5 2 5 6 7 3 4 8 9 5 10 11 12 13 1.4196 1.5357 1.1016 1.1016 1.4196 1.5357 1.1016 1.1016 1.54 1.097 1.097 1.097 1.097 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 2 5 5 6 1 2 2 2 4 4 8 3 3 3 5 5 10 1 1 1 4 4 12 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 6 7 6 7 7 3 4 8 9 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 108.2014 108.9108 108.9108 111.601 111.601 107.5574 112.5674 108.2015 108.9109 108.9109 111.6012 111.6012 107.5566 105.5148 110.7656 110.7656 111.2317 111.2317 107.3827 105.515 110.7658 110.7658 111.2315 111.2315 107.3825 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 2 2 2 6 6 6 7 7 7 1 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 4 12 13 4 12 13 4 12 13 4 8 9 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 0.0 121.4858 -121.4858 0.0 -120.478 120.478 -119.8101 119.7119 0.6678 119.8101 -0.6678 -119.7119 0.0 121.4862 -121.4863 0.0 120.478 -120.478 -119.8104 0.6675 119.7116 119.8105 -119.7115 -0.6675 0.0 120.1723 -120.1724 -120.1722 0.0002 119.6555 120.1721 -119.6555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 64.04220000000001 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(3,4)/rA:13COCCCHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s1;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.430371 0.000000 2.351167 1.430371 0.000000 2.430082 2.406053 1.524961 0.000000 1.524960 2.406052 2.430082 1.522560 0.000000 1.120270 2.056285 3.087583 3.198796 2.207159 0.000000 1.120270 2.056285 3.087583 3.198796 2.207160 1.830264 0.000000 3.087421 2.056284 1.120270 2.206916 3.198526 3.968092 3.520660 0.000000 3.087421 2.056284 1.120270 2.206915 3.198526 3.520660 3.968092 1.830720 0.000000 3.201027 3.168687 2.186241 1.117564 2.188424 4.120872 3.698669 2.343456 2.965476 0.000000 3.201027 3.168686 2.186240 1.117564 2.188425 3.698668 4.120873 2.965476 2.343454 1.803807 0.000000 2.186240 3.168686 3.201027 2.188424 1.117564 2.965613 2.343806 3.698313 4.120653 2.325197 2.942833 0.000000 2.186240 3.168687 3.201028 2.188425 1.117564 2.343805 2.965614 4.120654 3.698313 2.942832 2.325199 1.803807 0.000000 C4H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(3,4)/rA:13COCCCHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s1;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 7.0510729 6.8758459 3.8326215 -19.62073 -10.58895 -10.58894 -10.54476 -10.54455 -1.13244 -0.86348 -0.81577 -0.65743 -0.65364 -0.56606 -0.55480 -0.48291 -0.48062 -0.47008 -0.41235 -0.39919 -0.38935 -0.36596 -0.31076 0.09280 0.11771 0.14639 0.16171 0.17158 0.18376 0.18781 0.21295 0.21726 0.26237 0.26713 0.34937 0.39557 0.43409 0.51707 0.53280 0.53592 0.57618 0.58260 0.58278 0.64781 0.65769 0.66739 0.68587 0.70098 0.70400 0.71965 0.72381 0.72968 0.73336 0.76212 0.76254 0.77162 0.91857 0.92337 0.94468 1.01975 1.04506 1.24355 1.26081 1.41033 1.42174 1.43395 1.44918 1.46238 1.57237 1.63623 1.67738 1.73285 1.77059 1.78807 1.79294 1.82116 1.82248 1.82701 1.84441 1.85339 1.87964 1.90042 1.91611 1.93139 1.99162 1.99635 2.02479 2.04793 2.09330 2.17737 2.22685 2.25677 2.30238 2.34615 2.34674 2.40486 2.52719 2.61702 2.64842 2.66248 2.76053 2.80222 2.80688 2.81923 2.89354 2.90712 2.95562 3.06768 3.07196 3.09303 3.13941 3.30454 3.52624 1-A. -0.0017 2.5600 0.0000 2.5600 -29.0756 -35.5603 -30.0948 0.0035 -0.0000 -0.0000 2.5013 -3.9834 1.4821 0.0035 -0.0000 -0.0000 0.0084 3.1431 -0.0000 -0.0040 -2.7984 -0.0000 -0.0019 -0.1882 -0.0000 0.0000 -230.6446 -226.0234 -57.0923 -0.0112 -0.0000 0.0071 -0.0001 -0.0000 -0.0000 -72.6249 -43.1340 -42.3070 -0.0000 0.0000 0.0010 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(3,4)/rA:13COCCCHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s1;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.419550 0.000000 2.361554 1.419552 0.000000 2.448487 2.394839 1.535666 0.000000 1.535666 2.394837 2.448484 1.540008 0.000000 1.101564 2.059650 3.101597 3.209241 2.194819 0.000000 1.101564 2.059650 3.101597 3.209241 2.194819 1.777353 0.000000 3.101601 2.059653 1.101564 2.194823 3.209243 3.978765 3.559720 0.000000 3.101601 2.059653 1.101564 2.194823 3.209244 3.559720 3.978765 1.777344 0.000000 3.204611 3.143477 2.180901 1.097028 2.190598 4.108839 3.706764 2.330179 2.927829 0.000000 3.204611 3.143476 2.180901 1.097028 2.190598 3.706764 4.108839 2.927829 2.330180 1.768056 0.000000 2.180903 3.143476 3.204609 2.190596 1.097029 2.927829 2.330177 3.706768 4.108841 2.334562 2.928515 0.000000 2.180903 3.143476 3.204609 2.190596 1.097029 2.330177 2.927829 4.108841 3.706769 2.928514 2.334561 1.768055 0.000000 C4H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(3,4)/rA:13COCCCHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s1;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 6.9910783 6.9540030 3.8200815 1 2 3 4 5 6 7 8 9 10 11 12 13 6 8 6 6 6 1 1 1 1 1 1 1 1 0.003809755 -0.021487882 -0.000000098 -0.008413793 0.012142813 0.000000009 0.018715421 -0.011084984 -0.000000039 0.004606674 0.021009442 -0.000000104 -0.021301258 0.003041006 -0.000000252 -0.000915564 0.004925224 0.011730677 -0.000915596 0.004925302 -0.011730651 -0.004243523 0.002573404 -0.011771085 -0.004243472 0.002573353 0.011771112 0.000247095 -0.006718092 -0.011000018 0.000246959 -0.006718168 0.011000159 0.006203543 -0.002590681 -0.010999838 0.006203758 -0.002590737 0.011000130 0.021487882 0.009350454 8 -232.158435889 PT229.400S 2022-09-26T22:51:11.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C O C C C H H H H H H H H 0.160194 -0.523828 0.160244 -0.134863 -0.134800 0.050639 0.050639 0.050671 0.050671 0.067605 0.067605 0.067612 0.067612 -0.00000 -19.62145 -10.58609 -10.58609 -10.54127 -10.54108 -1.13689 -0.85971 -0.82020 -0.66299 -0.65827 -0.56700 -0.55711 -0.49233 -0.48476 -0.47202 -0.41102 -0.40041 -0.38364 -0.37075 -0.31237 0.09786 0.12482 0.14805 0.16359 0.17525 0.18539 0.18562 0.21579 0.22224 0.26448 0.26921 0.34319 0.39663 0.43121 0.51969 0.53806 0.54175 0.58152 0.58403 0.58550 0.64772 0.66239 0.66756 0.69340 0.71225 0.71350 0.72513 0.72755 0.73291 0.74395 0.76703 0.76707 0.77547 0.90013 0.91913 0.95590 1.02931 1.04170 1.24606 1.25877 1.41776 1.42414 1.43662 1.44440 1.45777 1.56820 1.63653 1.69393 1.72947 1.78163 1.78335 1.81875 1.82024 1.82809 1.84589 1.85378 1.85676 1.90811 1.91223 1.91608 1.93777 2.00348 2.01200 2.03539 2.08010 2.10588 2.20057 2.24997 2.27063 2.32139 2.37548 2.37648 2.42454 2.53783 2.62275 2.67482 2.70282 2.77743 2.81128 2.81374 2.84501 2.93167 2.93545 2.97271 3.09552 3.10145 3.10497 3.14424 3.33123 3.52303 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C O C C C H H H H H H H H 0.179097 -0.517015 0.179094 -0.126282 -0.126284 0.042794 0.042794 0.042793 0.042793 0.060054 0.060054 0.060054 0.060054 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 2.4520 0.0000 2.4520 -28.5430 -35.3959 -30.2392 0.0000 0.0000 -0.0000 2.8497 -4.0032 1.1535 0.0000 0.0000 -0.0000 -0.0000 2.9239 -0.0000 -0.0001 -2.8535 -0.0000 0.0000 -0.1974 0.0000 0.0000 -228.9003 -223.4082 -55.7557 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -72.2711 -43.4563 -42.0873 -0.0000 0.0000 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -232.1584359 2.123E-9 6.673E-5 0.465148,-1.3227601,0.8576121,2.3854749,-0.0000008,0.0000014 C01 [X(C4H8O1)] -0.5495649 0.7928376 -0.0000004 0.000144951 -0.000132311 0.000000003 -0.000138234 0.000200919 -0.000000006 0.000074726 -0.000182792 0.000000003 -0.000060774 0.000051561 -0.000000001 -0.000027641 0.000076433 0.000000001 -0.000055187 -0.000018925 -0.000040137 -0.000055186 -0.000018925 0.000040135 0.000036089 0.000044919 0.000040735 0.000036091 0.000044920 -0.000040733 0.000029743 -0.000003475 0.000004869 0.000029746 -0.000003478 -0.000004871 -0.000007161 -0.000029424 0.000004922 -0.000007163 -0.000029424 -0.000004921 64.04220000000001 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(3,4)/rA:13COCCCHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s1;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 16 GINC-EXP-8-24 SEFOFDAU [6+4] or [2+4} they proposed ts guess ES64L-G16RevC.01 33 C1[X(C4H8O)] RM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(3,4)/rA:13COCCCHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s1;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; [6+4] or [2+4} they proposed ts guess 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 1 1 2 3 3 3 4 4 4 5 5 2 5 6 7 3 4 8 9 5 10 11 12 13 1.4196 1.5357 1.1016 1.1016 1.4196 1.5357 1.1016 1.1016 1.54 1.097 1.097 1.097 1.097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 2 2 2 4 4 8 3 3 3 5 5 10 1 1 1 4 4 12 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 6 7 6 7 7 3 4 8 9 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 108.2014 108.9108 108.9108 111.601 111.601 107.5574 112.5674 108.2015 108.9109 108.9109 111.6012 111.6012 107.5566 105.5148 110.7656 110.7656 111.2317 111.2317 107.3827 105.515 110.7658 110.7658 111.2315 111.2315 107.3825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 6 7 2 2 2 6 6 6 7 7 7 1 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 4 12 13 4 12 13 4 12 13 4 8 9 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 13 0.0 121.4858 -121.4858 0.0 -120.478 120.478 -119.8101 119.7119 0.6678 119.8101 -0.6678 -119.7119 0.0 121.4862 -121.4863 0.0 120.478 -120.478 -119.8104 0.6675 119.7116 119.8105 -119.7115 -0.6675 0.0 120.1723 -120.1724 -120.1722 0.0002 119.6555 120.1721 -119.6555 -0.0002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00366 -0.00249 0.02352 0.02371 0.03793 0.04088 0.04945 0.04949 0.05217 0.05566 0.06011 0.06107 0.08205 0.09335 0.09636 0.10206 0.11079 0.11282 0.23116 0.23117 0.27325 0.27389 0.31728 0.32876 0.33201 0.33285 0.33488 0.34443 0.34657 0.34918 0.35078 0.37728 0.38184 Angle between quadratic step and forces= 36.26 degrees. 1 2 0.00020495 0.00000004 0.00000005 0.00000004 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 A24 A25 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 2.68256 2.90199 2.08165 2.08165 2.68256 2.90199 2.08165 2.08165 2.91019 2.07308 2.07308 2.07308 2.07308 1.88847 1.90085 1.90085 1.94780 1.94780 1.87723 1.96467 1.88847 1.90085 1.90085 1.94781 1.94781 1.87722 1.84158 1.93323 1.93323 1.94136 1.94136 1.87418 1.84158 1.93323 1.93323 1.94136 1.94136 1.87418 0.00000 2.12033 -2.12033 0.00000 -2.10274 2.10274 -2.09108 2.08937 0.01166 2.09108 -0.01166 -2.08937 -0.00000 2.12033 -2.12034 0.00000 2.10274 -2.10274 -2.09109 0.01165 2.08936 2.09109 -2.08936 -0.01165 -0.00000 2.09740 -2.09740 -2.09740 0.00000 2.08838 2.09740 -2.08838 -0.00000 -0.00005 0.00005 0.00006 0.00006 -0.00005 0.00005 0.00006 0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00015 -0.00008 0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 0.00037 0.00018 0.00018 -0.00035 0.00037 0.00018 0.00018 0.00009 0.00001 0.00001 0.00001 0.00001 -0.00027 0.00040 0.00040 -0.00020 -0.00020 -0.00009 0.00056 -0.00028 0.00039 0.00039 -0.00020 -0.00020 -0.00008 -0.00000 -0.00026 -0.00026 0.00022 0.00022 0.00007 -0.00001 -0.00027 -0.00027 0.00023 0.00023 0.00008 0.00000 -0.00017 0.00017 0.00000 -0.00012 0.00012 -0.00019 -0.00032 -0.00007 0.00019 0.00007 0.00032 -0.00000 -0.00018 0.00017 0.00000 0.00012 -0.00012 -0.00019 -0.00006 -0.00031 0.00019 0.00031 0.00006 -0.00000 -0.00020 0.00020 0.00020 -0.00000 0.00040 -0.00020 -0.00040 0.00000 -0.00035 0.00037 0.00018 0.00018 -0.00035 0.00037 0.00018 0.00018 0.00009 0.00001 0.00001 0.00001 0.00001 -0.00027 0.00040 0.00040 -0.00020 -0.00020 -0.00009 0.00056 -0.00028 0.00039 0.00039 -0.00020 -0.00020 -0.00008 -0.00000 -0.00026 -0.00026 0.00022 0.00022 0.00007 -0.00001 -0.00027 -0.00027 0.00023 0.00023 0.00008 0.00000 -0.00017 0.00017 0.00000 -0.00012 0.00012 -0.00019 -0.00032 -0.00007 0.00019 0.00007 0.00032 -0.00000 -0.00018 0.00018 0.00000 0.00012 -0.00012 -0.00019 -0.00006 -0.00031 0.00019 0.00031 0.00006 -0.00000 -0.00020 0.00020 0.00020 -0.00000 0.00040 -0.00020 -0.00040 0.00000 2.68221 2.90236 2.08183 2.08183 2.68221 2.90236 2.08183 2.08183 2.91028 2.07309 2.07309 2.07309 2.07309 1.88820 1.90125 1.90125 1.94761 1.94761 1.87714 1.96523 1.88820 1.90125 1.90125 1.94761 1.94761 1.87714 1.84158 1.93296 1.93296 1.94158 1.94158 1.87425 1.84158 1.93296 1.93296 1.94158 1.94158 1.87425 0.00000 2.12016 -2.12016 0.00000 -2.10286 2.10286 -2.09127 2.08905 0.01159 2.09127 -0.01159 -2.08905 -0.00000 2.12016 -2.12016 0.00000 2.10286 -2.10286 -2.09127 0.01159 2.08905 2.09127 -2.08905 -0.01159 -0.00000 2.09720 -2.09720 -2.09720 -0.00000 2.08878 2.09720 -2.08878 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000035 0.000561 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.229965e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 3 3 3 4 4 4 5 5 2 5 6 7 3 4 8 9 5 10 11 12 13 1.4196 1.5357 1.1016 1.1016 1.4196 1.5357 1.1016 1.1016 1.54 1.097 1.097 1.097 1.097 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 2 5 5 6 1 2 2 2 4 4 8 3 3 3 5 5 10 1 1 1 4 4 12 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 6 7 6 7 7 3 4 8 9 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 108.2014 108.9108 108.9108 111.601 111.601 107.5574 112.5674 108.2015 108.9109 108.9109 111.6012 111.6012 107.5566 105.5148 110.7656 110.7656 111.2317 111.2317 107.3827 105.515 110.7658 110.7658 111.2315 111.2315 107.3825 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 2 2 2 6 6 6 7 7 7 1 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 4 12 13 4 12 13 4 12 13 4 8 9 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 0.0 121.4858 -121.4858 0.0 -120.478 120.478 -119.8101 119.7119 0.6678 119.8101 -0.6678 -119.7119 0.0 121.4862 -121.4863 0.0 120.478 -120.478 -119.8104 0.6675 119.7116 119.8105 -119.7115 -0.6675 0.0 120.1723 -120.1724 -120.1722 0.0002 119.6555 120.1721 -119.6555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 115 A 110 A 110 181 115 20 20 189.2353151058 13 13 13 1.00e+00 60 F 0.000000 1.419550 0.000000 2.361554 1.419552 0.000000 2.448487 2.394839 1.535666 0.000000 1.535666 2.394837 2.448484 1.540008 0.000000 1.101564 2.059650 3.101597 3.209241 2.194819 0.000000 1.101564 2.059650 3.101597 3.209241 2.194819 1.777353 0.000000 3.101601 2.059653 1.101564 2.194823 3.209243 3.978765 3.559720 0.000000 3.101601 2.059653 1.101564 2.194823 3.209244 3.559720 3.978765 1.777344 0.000000 3.204611 3.143477 2.180901 1.097028 2.190598 4.108839 3.706764 2.330179 2.927829 0.000000 3.204611 3.143476 2.180901 1.097028 2.190598 3.706764 4.108839 2.927829 2.330180 1.768056 0.000000 2.180903 3.143476 3.204609 2.190596 1.097029 2.927829 2.330177 3.706768 4.108841 2.334562 2.928515 0.000000 2.180903 3.143476 3.204609 2.190596 1.097029 2.330177 2.927829 4.108841 3.706769 2.928514 2.334561 1.768055 0.000000 C4H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(3,4)/rA:13COCCCHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s1;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 6.9910783 6.9540030 3.8200815 1 -232.158435889 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=29892404. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.29D-15 2.38D-09 XBig12= 1.79D+01 1.71D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.29D-15 2.38D-09 XBig12= 1.06D+00 2.53D-01. 39 vectors produced by pass 2 Test12= 4.29D-15 2.38D-09 XBig12= 1.61D-02 2.82D-02. 39 vectors produced by pass 3 Test12= 4.29D-15 2.38D-09 XBig12= 8.44D-05 1.72D-03. 39 vectors produced by pass 4 Test12= 4.29D-15 2.38D-09 XBig12= 2.80D-07 1.08D-04. 39 vectors produced by pass 5 Test12= 4.29D-15 2.38D-09 XBig12= 7.47D-10 6.13D-06. 18 vectors produced by pass 6 Test12= 4.29D-15 2.38D-09 XBig12= 1.38D-12 2.51D-07. 3 vectors produced by pass 7 Test12= 4.29D-15 2.38D-09 XBig12= 3.12D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 255 with 42 vectors. Isotropic polarizability for W= 0.000000 58.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT369.600S 2022-09-26T22:51:43.000 -19.62145 -10.58609 -10.58609 -10.54127 -10.54108 -1.13689 -0.85971 -0.82020 -0.66299 -0.65827 -0.56700 -0.55711 -0.49233 -0.48476 -0.47202 -0.41102 -0.40041 -0.38364 -0.37075 -0.31237 0.09786 0.12482 0.14805 0.16359 0.17525 0.18539 0.18562 0.21579 0.22224 0.26448 0.26921 0.34319 0.39663 0.43121 0.51969 0.53806 0.54175 0.58152 0.58403 0.58550 0.64772 0.66239 0.66756 0.69340 0.71225 0.71350 0.72513 0.72755 0.73291 0.74395 0.76703 0.76707 0.77547 0.90013 0.91913 0.95590 1.02931 1.04170 1.24606 1.25877 1.41776 1.42414 1.43662 1.44440 1.45777 1.56820 1.63653 1.69393 1.72947 1.78163 1.78335 1.81875 1.82024 1.82809 1.84589 1.85378 1.85676 1.90811 1.91223 1.91608 1.93777 2.00348 2.01200 2.03539 2.08010 2.10588 2.20057 2.24997 2.27063 2.32139 2.37548 2.37648 2.42454 2.53783 2.62275 2.67482 2.70282 2.77743 2.81128 2.81374 2.84501 2.93167 2.93545 2.97271 3.09552 3.10145 3.10497 3.14424 3.33123 3.52303 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C O C C C H H H H H H H H 0.179097 -0.517015 0.179094 -0.126282 -0.126284 0.042794 0.042794 0.042793 0.042793 0.060054 0.060054 0.060054 0.060054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 C O C C C 0.264684 -0.517015 0.264681 -0.006174 -0.006177 -0.00000 63.767 0.000 54.713 0.000 -0.000 56.185 50.802 0.000 46.009 0.000 -0.000 46.534 -220.6797 -208.9206 -38.3744 -4.8584 -0.0002 0.0004 0.0006 23.9947 715.8458 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 -220.6426 -208.9137 715.8457 735.8004 750.0607 824.3583 929.8984 961.4490 983.0407 985.6129 1096.3632 1147.8972 1200.6120 1219.9540 1245.3841 1247.7873 1254.0607 1269.6513 1305.5340 1371.8670 1412.6427 1453.4421 1468.1484 1501.5775 1514.3905 3056.3252 3065.6862 3105.1059 3105.2002 3106.7227 3116.0418 3158.2387 3171.8744 2.3470 1.5956 5.3887 8.2752 1.0860 1.1637 3.8330 1.1943 2.2300 2.9253 2.1222 1.8084 1.2613 10.6691 1.0873 1.0817 1.0390 1.7157 1.4585 1.3499 1.4055 1.0880 1.1222 1.0849 1.1033 1.0578 1.0606 1.1104 1.1123 1.0617 1.0645 1.1100 1.1084 0.0673 0.0410 1.6269 2.6397 0.3600 0.4659 1.9528 0.6504 1.2697 1.6743 1.5030 1.4040 1.0712 9.3555 0.9935 0.9923 0.9627 1.6295 1.4647 1.4969 1.6526 1.3542 1.4252 1.4412 1.4907 5.8218 5.8732 6.3080 6.3193 6.0373 6.0898 6.5231 6.5702 9.2716 0.0000 0.9436 13.6720 6.5708 0.0000 0.0120 2.9981 7.2340 50.4772 15.1715 0.0000 4.3187 263.7100 0.1450 0.0000 0.0000 12.1979 0.5974 5.7780 10.2753 3.6761 14.6538 0.2373 1.0545 165.5977 35.5518 0.1615 118.9167 32.6479 26.3353 0.0000 51.7781 -0.00 0.00 -0.15 -0.00 -0.00 0.24 0.00 0.00 -0.15 -0.00 -0.00 0.03 -0.00 -0.00 0.03 0.27 -0.05 -0.35 -0.27 0.05 -0.35 0.27 0.05 -0.35 -0.27 -0.05 -0.35 -0.02 0.11 0.10 0.02 -0.11 0.10 0.02 0.11 0.10 -0.02 -0.11 0.10 -0.00 -0.00 0.09 -0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.00 0.14 -0.00 0.00 -0.14 -0.13 0.10 0.21 0.13 -0.10 0.21 0.13 0.10 -0.21 -0.13 -0.10 -0.21 -0.16 0.19 0.32 0.16 -0.19 0.32 -0.16 -0.19 -0.32 0.16 0.19 -0.32 0.16 -0.19 -0.00 0.13 -0.00 -0.00 0.16 0.19 0.00 -0.25 0.26 0.00 -0.25 -0.26 0.00 0.20 -0.11 0.01 0.20 -0.11 -0.01 0.20 0.11 0.01 0.20 0.11 -0.01 -0.19 0.25 -0.03 -0.19 0.25 0.03 -0.19 -0.25 0.03 -0.19 -0.25 -0.03 0.28 -0.03 -0.00 -0.00 0.51 0.00 -0.28 -0.03 -0.00 -0.08 -0.26 -0.00 0.08 -0.26 -0.00 0.21 -0.20 0.01 0.21 -0.20 -0.01 -0.21 -0.20 -0.01 -0.21 -0.20 0.01 0.04 -0.15 0.01 0.04 -0.15 -0.01 -0.04 -0.15 0.01 -0.04 -0.15 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.06 0.00 0.00 0.06 0.11 -0.13 -0.10 -0.11 0.13 -0.10 0.11 0.13 -0.10 -0.11 -0.13 -0.10 0.28 -0.28 -0.23 -0.28 0.28 -0.23 -0.28 -0.28 -0.23 0.28 0.28 -0.23 -0.00 -0.00 0.05 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.00 0.00 -0.07 -0.00 -0.00 0.07 0.21 -0.24 -0.16 -0.21 0.24 -0.16 -0.21 -0.24 0.16 0.21 0.24 0.16 -0.05 0.31 0.14 0.05 -0.31 0.14 -0.05 -0.31 -0.14 0.05 0.31 -0.14 0.18 -0.12 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