Gaussian 16 GINC-EXP-2-37 SEFOFDAU [6+4] or [2+4} they proposed ts guess ES64L-G16RevC.01 26-Sep-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 114 (5D, 7F) def2SVP 30 30 C1[X(C5H6N)] C1[X(C5H6N)] RM062X def2SVP FOpt # opt freq m062x scrf=(smd,solvent=water) def2svp 74.0602 1 1 AuxInfo=1/0/N:3,2,4,1,5,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;/rC:;;;;;;;;;;;; g16 Output=36_protonated.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 1 1 1 2 2 3 3 4 4 5 5 6 2 6 8 3 9 4 7 5 10 6 11 12 1.4069 1.3472 1.1046 1.3961 1.0974 1.396 1.0993 1.407 1.0974 1.3474 1.1047 1.0 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 123.4828 120.7972 115.72 118.5252 120.3635 121.1114 118.7792 120.5988 120.6219 118.5054 121.1328 120.3618 123.4969 120.7935 115.7097 117.2105 121.3947 121.3947 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 0.01 179.9941 -179.9926 -0.0086 -0.001 179.999 -179.9985 0.0015 -0.0113 -179.9425 -179.9952 0.0736 0.0043 -179.9944 179.9354 -0.0632 0.0051 179.9933 -179.9962 -0.008 -0.0067 179.9933 -179.9955 0.0045 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 120 A 114 A 192 120 214.9725347712 12 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02057 0.02065 0.02096 0.02115 0.02141 0.02171 0.02202 0.02327 0.02389 0.11328 0.16000 0.16000 0.16000 0.16000 0.16088 0.21772 0.21903 0.22000 0.33176 0.33447 0.33760 0.33968 0.35004 0.41081 0.43788 0.46013 0.47329 0.51802 0.54919 0.55105 -6.77251126e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.61320 2.53619 2.05791 2.63651 2.05744 2.63651 2.06116 2.61321 2.05744 2.53619 2.05791 1.93393 2.08324 2.16349 2.03646 2.07533 2.08441 2.12345 2.09450 2.09434 2.09435 2.07533 2.12346 2.08440 2.08324 2.16348 2.03646 2.15474 2.06423 2.06422 0.00001 -3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14158 -0.00001 -0.00002 -3.14159 3.14157 0.00001 0.00002 -3.14158 3.14158 -0.00001 0.00000 3.14158 -3.14159 -0.00001 -0.00001 -3.14159 3.14159 0.00002 -0.00010 0.00013 -0.00001 0.00007 -0.00005 0.00007 0.00001 -0.00010 -0.00005 0.00013 -0.00001 -0.00010 0.00001 0.00005 -0.00006 -0.00006 0.00011 -0.00005 0.00011 -0.00005 -0.00005 -0.00006 -0.00005 0.00011 0.00001 0.00005 -0.00006 -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 -0.00010 0.00013 0.00020 -0.00011 0.00016 -0.00011 0.00007 -0.00011 0.00016 0.00013 0.00020 -0.00015 -0.00022 0.00078 -0.00056 -0.00017 0.00046 -0.00029 0.00044 -0.00021 -0.00023 -0.00017 -0.00030 0.00046 -0.00022 0.00078 -0.00055 0.00034 -0.00017 -0.00017 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00011 0.00016 -0.00023 0.00025 -0.00029 0.00025 -0.00002 -0.00011 -0.00029 0.00016 -0.00023 -0.00009 0.00023 -0.00019 -0.00004 -0.00019 0.00039 -0.00020 0.00014 -0.00007 -0.00007 -0.00019 -0.00021 0.00040 0.00023 -0.00019 -0.00004 -0.00023 0.00011 0.00012 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00002 0.00004 -0.00003 -0.00004 -0.00004 0.00003 0.00003 -0.00001 0.00003 0.00000 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00022 0.00029 -0.00004 0.00013 -0.00013 0.00013 0.00005 -0.00021 -0.00013 0.00029 -0.00004 -0.00024 0.00002 0.00058 -0.00060 -0.00036 0.00085 -0.00049 0.00058 -0.00028 -0.00030 -0.00036 -0.00050 0.00086 0.00001 0.00058 -0.00060 0.00011 -0.00006 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00000 0.00002 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00002 2.61299 2.53649 2.05788 2.63664 2.05730 2.63664 2.06120 2.61299 2.05730 2.53648 2.05788 1.93369 2.08325 2.16407 2.03586 2.07497 2.08526 2.12295 2.09508 2.09405 2.09405 2.07497 2.12296 2.08526 2.08325 2.16407 2.03586 2.15485 2.06417 2.06417 -0.00001 3.14159 3.14158 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 3.14158 -3.14159 -0.00002 -0.00000 3.14158 -3.14158 0.00001 -0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000052 0.001305 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.386268e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 8 3 9 4 7 5 10 6 11 12 1.3828 1.3421 1.089 1.3952 1.0887 1.3952 1.0907 1.3828 1.0887 1.3421 1.089 1.0234 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 119.3607 123.9586 116.6806 118.9076 119.4279 121.6645 120.006 119.9966 119.9973 118.9074 121.6652 119.4274 119.3609 123.9585 116.6806 123.4574 118.2715 118.2712 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 0.0005 180.0003 180.0005 0.0002 0.0006 -180.0004 -179.9994 -0.0003 -0.0013 180.0004 -180.0011 0.0007 0.001 180.0009 -180.0007 -0.0008 0.0 -180.0009 -179.9999 -0.0008 -0.0008 -179.9999 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 74.0602 AuxInfo=1/0/N:3,2,4,1,5,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.406878 0.000000 2.409202 1.396081 0.000000 2.740030 2.402983 1.395977 0.000000 2.300113 2.739590 2.408938 1.406963 0.000000 1.347205 2.426016 2.818686 2.426422 1.347401 0.000000 3.415557 2.172506 1.099264 2.172657 3.415524 3.917950 0.000000 1.104584 2.188772 3.420149 3.844129 3.282962 2.080062 4.344794 0.000000 2.178195 1.097428 2.176390 3.409309 3.836212 3.406365 2.522686 2.527158 0.000000 3.836649 3.409470 2.176527 1.097436 2.178261 3.406721 2.523319 4.940239 4.336101 0.000000 3.282919 3.843758 3.419984 2.188871 1.104658 2.080179 4.344956 4.155236 4.939872 2.527197 0.000000 2.053914 3.331823 3.818686 3.332171 2.054092 1.000000 4.917950 2.351760 4.225936 4.226203 2.351818 0.000000 C5H6N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.0602 AuxInfo=1/0/N:3,2,4,1,5,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;/rC:;;;;;;;;;;;; 5.9762856 5.3833319 2.8321666 -14.88229 -10.64754 -10.64750 -10.60834 -10.59878 -10.59875 -1.13724 -0.94328 -0.89203 -0.76629 -0.75946 -0.68799 -0.59727 -0.59016 -0.55568 -0.53924 -0.52402 -0.45726 -0.45522 -0.39668 -0.35096 -0.04827 -0.01482 0.08235 0.12709 0.13863 0.14719 0.16276 0.17436 0.19754 0.25669 0.28960 0.29975 0.30676 0.34907 0.39896 0.42140 0.43568 0.45619 0.48207 0.49534 0.50587 0.54911 0.55415 0.56302 0.59017 0.62412 0.66016 0.66118 0.66677 0.69813 0.72449 0.74382 0.75489 0.75814 0.78818 0.79634 0.83162 0.85967 0.99819 1.01411 1.05893 1.10477 1.18925 1.26551 1.28787 1.28853 1.30801 1.32106 1.32835 1.36997 1.42269 1.64474 1.68433 1.69617 1.74048 1.75063 1.77841 1.79101 1.79530 1.79802 1.81055 1.91684 1.91949 1.93940 1.94698 1.98250 1.98519 2.03427 2.03506 2.11497 2.13502 2.16584 2.22571 2.28577 2.32645 2.33598 2.38225 2.41064 2.44552 2.58832 2.68239 2.68987 2.70784 2.70818 2.74539 2.78333 2.86088 2.96909 2.97026 3.10177 3.24117 3.29214 3.68029 1-A. -2.7840 -0.0035 0.0005 2.7840 -15.7912 -21.5186 -36.3828 0.0056 0.0014 -0.0022 8.7730 3.0456 -11.8186 0.0056 0.0014 -0.0022 -17.9593 -0.0154 0.0009 -3.3842 -0.0110 0.0059 -2.7109 -0.0028 -0.0009 0.0000 -174.0997 -202.3802 -37.1667 0.0431 0.0180 0.0079 0.0043 0.0033 0.0169 -65.8743 -54.3445 -54.6796 0.0013 -0.0006 0.0046 0 0 0 0 0 0 0 0 0 0 0 0 74.0602 AuxInfo=1/0/N:3,2,4,1,5,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.382848 0.000000 2.392500 1.395181 0.000000 2.761363 2.416595 1.395178 0.000000 2.364007 2.761359 2.392497 1.382849 0.000000 1.342096 2.352323 2.715805 2.352325 1.342095 0.000000 3.383986 2.158190 1.090717 2.158196 3.383988 3.806521 0.000000 1.089001 2.186457 3.408708 3.847389 3.315061 2.073562 4.325597 0.000000 2.139417 1.088748 2.174093 3.414207 3.849761 3.334766 2.512080 2.526492 0.000000 3.849764 3.414211 2.174098 1.088748 2.139411 3.334764 2.512100 4.934877 4.333143 0.000000 3.315060 3.847384 3.408704 2.186456 1.089001 2.073561 4.325600 4.147072 4.934873 2.526482 0.000000 2.037069 3.272877 3.739194 3.272877 2.037065 1.023389 4.829911 2.316914 4.166145 4.166137 2.316908 0.000000 C5H6N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.0602 AuxInfo=1/0/N:3,2,4,1,5,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;/rC:;;;;;;;;;;;; 5.8291444 5.6852915 2.8781597 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 7 1 1 1 1 1 1 0.000056222 -0.028082669 0.000010762 -0.017736504 0.004487063 0.000040125 0.001127957 -0.000044865 -0.000114534 -0.017522562 -0.005766468 0.000008939 -0.002088235 0.027969307 0.000031610 0.064585183 0.002494675 -0.000004746 -0.005858384 -0.000195282 0.000062667 0.004695125 0.008727771 -0.000002142 -0.006105248 0.003844555 -0.000015762 -0.005798438 -0.004292940 -0.000006089 0.005347378 -0.008401529 -0.000007261 -0.020702494 -0.000739617 -0.000003569 0.064585183 0.014136300 7 -248.449049906 PT206.400S 2022-09-26T23:01:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C N H H H H H H 0.114835 -0.052478 0.068968 -0.052276 0.114716 -0.024149 0.106725 0.132866 0.108923 0.108949 0.132908 0.240011 1.00000 -14.87821 -10.64339 -10.64336 -10.60683 -10.59445 -10.59445 -1.13670 -0.94165 -0.90396 -0.76245 -0.76187 -0.68575 -0.59970 -0.58505 -0.55602 -0.54087 -0.53735 -0.46009 -0.45574 -0.39384 -0.35713 -0.04579 -0.01146 0.08233 0.12810 0.13953 0.15275 0.16403 0.17759 0.19991 0.25787 0.29271 0.31404 0.31413 0.33653 0.39471 0.41936 0.42845 0.46138 0.48013 0.49683 0.50743 0.55178 0.55269 0.56227 0.60994 0.62657 0.66232 0.66808 0.66981 0.70420 0.71743 0.75609 0.75670 0.76081 0.78948 0.80735 0.83771 0.86291 0.98882 1.02787 1.06673 1.11383 1.18956 1.26714 1.28133 1.29427 1.31309 1.32995 1.34181 1.36754 1.38330 1.64703 1.70022 1.71244 1.73710 1.75642 1.78463 1.78658 1.79841 1.80221 1.82837 1.91640 1.94546 1.94704 1.95710 1.98305 1.98833 2.04776 2.05958 2.12214 2.14095 2.17259 2.22390 2.30027 2.34345 2.34848 2.41050 2.41484 2.44093 2.59980 2.67898 2.70388 2.72496 2.72675 2.77048 2.80132 2.89593 2.98239 2.98926 3.14949 3.22734 3.30729 3.72738 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C N H H H H H H 0.142676 -0.059217 0.078905 -0.059215 0.142674 -0.053440 0.100804 0.126383 0.101636 0.101636 0.126382 0.250775 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8923 -0.0000 -0.0001 2.8923 -16.4668 -21.1079 -36.2054 0.0001 0.0010 -0.0021 8.1266 3.4855 -11.6120 0.0001 0.0010 -0.0021 -17.5339 -0.0003 -0.0004 -4.4229 -0.0000 -0.0005 -2.6351 -0.0000 -0.0001 0.0003 -170.1976 -205.4226 -36.8131 0.0007 -0.0005 0.0002 0.0057 -0.0057 0.0178 -64.4165 -52.2214 -55.0183 0.0017 -0.0003 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -248.4490499 8.079E-9 1.018E-4 6.0373111,2.5959483,-8.6332594,0.1257095,-0.0006637,-0.0015715 C01 [X(C5H6N1)] -1.1371664 -0.041491 0.0000474 0.000236274 -0.000080780 0.000000258 -0.000122331 -0.000225290 0.000001229 -0.000051839 -0.000003351 -0.000003159 -0.000139884 0.000216994 0.000000366 0.000229871 0.000097637 0.000001443 -0.000285065 -0.000010303 -0.000001123 0.000010888 0.000000991 0.000000857 -0.000036682 0.000039410 -0.000000196 0.000043322 0.000077859 0.000000196 0.000049838 -0.000074908 0.000000132 -0.000033974 -0.000041659 -0.000000511 0.000099583 0.000003401 0.000000507 74.0602 AuxInfo=1/0/N:3,2,4,1,5,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;/rC:;;;;;;;;;;;; Gaussian 16 GINC-EXP-2-37 SEFOFDAU [6+4] or [2+4} they proposed ts guess ES64L-G16RevC.01 30 C1[X(C5H6N)] 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 74.0602 AuxInfo=1/0/N:3,2,4,1,5,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;/rC:;;;;;;;;;;;; [6+4] or [2+4} they proposed ts guess Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 8 3 9 4 7 5 10 6 11 12 1.3828 1.3421 1.089 1.3952 1.0887 1.3952 1.0907 1.3828 1.0887 1.3421 1.089 1.0234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 119.3607 123.9586 116.6806 118.9076 119.4279 121.6645 120.006 119.9966 119.9973 118.9074 121.6652 119.4274 119.3609 123.9585 116.6806 123.4574 118.2715 118.2712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 0.0005 -179.9997 -179.9995 0.0002 0.0006 179.9996 -179.9994 -0.0003 -0.0013 -179.9996 179.9989 0.0007 0.001 -179.9991 179.9993 -0.0008 0.0 179.9991 -179.9999 -0.0008 -0.0008 -179.9999 180.0 0.0009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01562 0.01747 0.01810 0.02366 0.02469 0.02589 0.02966 0.03173 0.03205 0.10263 0.10814 0.11645 0.11846 0.12701 0.12710 0.18874 0.20328 0.21096 0.30143 0.37155 0.37528 0.37564 0.37874 0.37901 0.44267 0.45146 0.45516 0.51838 0.53364 0.57223 Angle between quadratic step and forces= 33.45 degrees. 1 2 0.00039454 0.00000019 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.61320 2.53619 2.05791 2.63651 2.05744 2.63651 2.06116 2.61321 2.05744 2.53619 2.05791 1.93393 2.08324 2.16349 2.03646 2.07533 2.08441 2.12345 2.09450 2.09434 2.09435 2.07533 2.12346 2.08440 2.08324 2.16348 2.03646 2.15474 2.06423 2.06422 0.00001 -3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14158 -0.00001 -0.00002 -3.14159 3.14157 0.00001 0.00002 -3.14158 3.14158 -0.00001 0.00000 3.14158 -3.14159 -0.00001 -0.00001 -3.14159 3.14159 0.00002 -0.00010 0.00013 -0.00001 0.00007 -0.00005 0.00007 0.00001 -0.00010 -0.00005 0.00013 -0.00001 -0.00010 0.00001 0.00005 -0.00006 -0.00006 0.00011 -0.00005 0.00011 -0.00005 -0.00005 -0.00006 -0.00005 0.00011 0.00001 0.00005 -0.00006 -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 -0.00026 0.00028 -0.00002 0.00016 -0.00014 0.00016 0.00004 -0.00026 -0.00014 0.00028 -0.00002 -0.00024 0.00005 0.00051 -0.00056 -0.00039 0.00099 -0.00061 0.00059 -0.00029 -0.00030 -0.00038 -0.00062 0.00100 0.00005 0.00051 -0.00056 0.00008 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00026 0.00028 -0.00002 0.00016 -0.00014 0.00016 0.00004 -0.00026 -0.00014 0.00028 -0.00002 -0.00024 0.00005 0.00051 -0.00056 -0.00039 0.00099 -0.00061 0.00059 -0.00029 -0.00030 -0.00038 -0.00062 0.00100 0.00005 0.00051 -0.00056 0.00008 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 2.61294 2.53648 2.05790 2.63667 2.05730 2.63667 2.06120 2.61294 2.05730 2.53648 2.05790 1.93368 2.08329 2.16399 2.03590 2.07494 2.08540 2.12284 2.09509 2.09405 2.09405 2.07494 2.12284 2.08540 2.08329 2.16399 2.03590 2.15482 2.06418 2.06418 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000052 0.001453 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.629682e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 8 3 9 4 7 5 10 6 11 12 1.3828 1.3421 1.089 1.3952 1.0887 1.3952 1.0907 1.3828 1.0887 1.3421 1.089 1.0234 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 119.3607 123.9586 116.6806 118.9076 119.4279 121.6645 120.006 119.9966 119.9973 118.9074 121.6652 119.4274 119.3609 123.9585 116.6806 123.4574 118.2715 118.2712 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 0.0005 180.0003 180.0005 0.0002 0.0006 -180.0004 -179.9994 -0.0003 -0.0013 180.0004 179.9989 0.0007 0.001 180.0009 -180.0007 -0.0008 0.0 179.9991 -179.9999 -0.0008 -0.0008 180.0001 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 120 A 114 A 114 192 120 21 21 216.5150006980 12 12 12 1.00e+00 60 F 0.000000 1.382848 0.000000 2.392500 1.395181 0.000000 2.761363 2.416595 1.395178 0.000000 2.364007 2.761359 2.392497 1.382849 0.000000 1.342096 2.352323 2.715805 2.352325 1.342095 0.000000 3.383986 2.158190 1.090717 2.158196 3.383988 3.806521 0.000000 1.089001 2.186457 3.408708 3.847389 3.315061 2.073562 4.325597 0.000000 2.139417 1.088748 2.174093 3.414207 3.849761 3.334766 2.512080 2.526492 0.000000 3.849764 3.414211 2.174098 1.088748 2.139411 3.334764 2.512100 4.934877 4.333143 0.000000 3.315060 3.847384 3.408704 2.186456 1.089001 2.073561 4.325600 4.147072 4.934873 2.526482 0.000000 2.037069 3.272877 3.739194 3.272877 2.037065 1.023389 4.829911 2.316914 4.166145 4.166137 2.316908 0.000000 C5H6N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.0602 AuxInfo=1/0/N:3,2,4,1,5,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;/rC:;;;;;;;;;;;; 5.8291444 5.6852915 2.8781597 1 -248.449049906 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111 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=32836860. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.01D-15 2.56D-09 XBig12= 4.62D+01 4.84D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.01D-15 2.56D-09 XBig12= 4.78D+00 6.64D-01. 36 vectors produced by pass 2 Test12= 5.01D-15 2.56D-09 XBig12= 3.40D-02 3.92D-02. 36 vectors produced by pass 3 Test12= 5.01D-15 2.56D-09 XBig12= 1.66D-04 2.59D-03. 36 vectors produced by pass 4 Test12= 5.01D-15 2.56D-09 XBig12= 3.93D-07 1.34D-04. 36 vectors produced by pass 5 Test12= 5.01D-15 2.56D-09 XBig12= 8.27D-10 5.82D-06. 17 vectors produced by pass 6 Test12= 5.01D-15 2.56D-09 XBig12= 2.11D-12 3.17D-07. 3 vectors produced by pass 7 Test12= 5.01D-15 2.56D-09 XBig12= 3.88D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 236 with 39 vectors. Isotropic polarizability for W= 0.000000 71.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT285.300S 2022-09-26T23:01:29.000 -14.87821 -10.64339 -10.64336 -10.60683 -10.59445 -10.59445 -1.13670 -0.94165 -0.90396 -0.76245 -0.76187 -0.68575 -0.59970 -0.58505 -0.55602 -0.54087 -0.53735 -0.46009 -0.45574 -0.39384 -0.35713 -0.04579 -0.01146 0.08233 0.12810 0.13953 0.15275 0.16403 0.17759 0.19991 0.25787 0.29271 0.31404 0.31413 0.33653 0.39471 0.41936 0.42845 0.46138 0.48013 0.49683 0.50743 0.55178 0.55269 0.56227 0.60994 0.62657 0.66232 0.66808 0.66981 0.70420 0.71743 0.75609 0.75670 0.76081 0.78948 0.80735 0.83771 0.86291 0.98882 1.02787 1.06673 1.11383 1.18956 1.26714 1.28133 1.29427 1.31309 1.32995 1.34181 1.36754 1.38330 1.64703 1.70022 1.71244 1.73710 1.75642 1.78463 1.78658 1.79841 1.80221 1.82837 1.91640 1.94546 1.94704 1.95710 1.98305 1.98833 2.04776 2.05958 2.12214 2.14095 2.17259 2.22390 2.30027 2.34345 2.34848 2.41050 2.41484 2.44093 2.59980 2.67898 2.70388 2.72496 2.72675 2.77048 2.80132 2.89593 2.98239 2.98926 3.14949 3.22734 3.30729 3.72738 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C N H H H H H H 0.142676 -0.059217 0.078905 -0.059215 0.142674 -0.053440 0.100804 0.126383 0.101636 0.101636 0.126382 0.250775 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C N 0.269059 0.042419 0.179709 0.042422 0.269056 0.197335 1.00000 88.967 -0.000 93.919 0.003 -0.008 32.353 83.645 -0.000 85.110 0.002 -0.007 33.037 -48.1039 -21.5958 -18.8431 -0.0011 -0.0009 -0.0008 398.5768 409.0975 615.0293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 398.5326 409.0951 615.0293 641.2249 674.8142 751.3519 855.9487 901.2596 1027.3722 1027.9297 1036.2611 1056.7475 1068.6138 1083.1767 1087.6016 1150.2019 1204.3466 1262.0719 1365.6858 1383.7513 1524.2777 1569.6906 1690.0380 1721.9764 3250.8446 3269.1320 3270.5063 3288.0206 3289.2202 3534.0870 2.9046 2.7494 6.1268 6.0679 1.4127 1.9127 1.2326 1.2468 1.3220 5.4810 1.4045 4.5904 1.3670 1.6158 1.5402 1.0665 1.1872 1.1516 2.9730 1.6233 2.2902 2.1696 6.0195 5.7336 1.0935 1.0950 1.0985 1.0999 1.1022 1.0827 0.2718 0.2711 1.3654 1.4700 0.3790 0.6362 0.5320 0.5967 0.8222 3.4122 0.8886 3.0203 0.9197 1.1169 1.0734 0.8313 1.0145 1.0807 3.2670 1.8314 3.1351 3.1496 10.1299 10.0168 6.8088 6.8952 6.9225 7.0062 7.0256 7.9673 2.1934 0.0000 0.0000 0.6007 194.6902 64.4686 4.5548 0.0000 1.4120 6.3315 0.0000 0.1223 0.8565 15.3459 23.9109 7.4264 5.1731 11.3848 36.2934 11.1586 38.8866 115.9804 40.9410 74.1266 0.0119 2.6691 11.2840 30.8303 6.9384 400.9893 0.00 -0.00 -0.11 0.00 -0.00 -0.14 -0.00 0.00 0.24 0.00 -0.00 -0.14 0.00 -0.00 -0.11 -0.00 0.00 0.21 -0.00 0.00 0.62 0.00 -0.00 -0.19 0.00 -0.00 -0.27 0.00 -0.00 -0.27 0.00 -0.00 -0.19 -0.00 0.00 0.48 0.00 -0.00 -0.20 -0.00 0.00 0.20 -0.00 0.00 -0.00 0.00 -0.00 -0.20 -0.00 0.00 0.20 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.51 -0.00 0.00 0.41 0.00 -0.00 -0.41 -0.00 0.00 0.51 0.00 0.00 -0.00 -0.02 -0.19 0.00 0.03 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