Gaussian 16 GINC-EXP-7-51 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 29 29 127 (5D, 7F) def2SVP 30 30 C1[X(C5H5ClN)] C1[X(C5H5ClN)] RM062X def2SVP FOpt # opt freq m062x scrf=(smd,solvent=water) def2svp 109.5132 1 1 AuxInfo=1/0/N:3,4,2,5,1,11,6/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHClH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s1;s6;/rC:;;;;;;;;;;;; g16 Output=39_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 11 3 8 4 7 5 9 6 10 12 1.4069 1.3472 1.76 1.3961 1.0974 1.396 1.0993 1.407 1.0974 1.3474 1.07 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 11 11 3 8 8 4 7 7 5 9 9 6 10 10 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 11 11 2 2 11 11 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 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 8 3 8 5 12 5 12 4 7 4 7 5 9 5 9 6 10 6 10 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 134 A 127 A 222 134 330.5272122010 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 0.02097 0.02116 0.02141 0.02172 0.02204 0.02326 0.02389 0.13600 0.15998 0.16000 0.16021 0.16048 0.20623 0.21919 0.22413 0.25267 0.28079 0.33783 0.33965 0.34196 0.37573 0.41196 0.43354 0.45184 0.47336 0.52143 0.53573 0.55531 -9.16837895e-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 2.61518 2.53946 3.22297 2.63333 2.05736 2.63695 2.06079 2.60915 2.05692 2.54152 2.05800 1.93937 2.09685 2.14047 2.04586 2.06290 2.08795 2.13234 2.10310 2.08217 2.09792 2.07299 2.12415 2.08604 2.08795 2.16787 2.02736 2.14257 2.07426 2.06636 0.00002 3.14159 -3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00000 -0.00001 -3.14151 -3.14157 0.00011 -0.00001 3.14158 3.14149 -0.00010 0.00002 3.14158 -3.14158 -0.00001 -0.00001 3.14158 -3.14157 0.00002 0.00011 0.00004 -0.00012 -0.00010 -0.00001 0.00015 -0.00000 0.00003 -0.00004 0.00004 0.00001 -0.00016 -0.00006 0.00010 -0.00004 0.00005 0.00003 -0.00008 0.00002 -0.00002 0.00000 -0.00007 -0.00007 0.00014 0.00005 0.00010 -0.00015 0.00000 0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00033 0.00033 -0.00067 -0.00034 0.00018 0.00001 0.00011 -0.00007 0.00015 0.00013 -0.00032 -0.00026 -0.00079 0.00046 0.00033 0.00034 -0.00000 -0.00034 0.00029 -0.00021 -0.00008 -0.00030 -0.00023 0.00053 0.00001 0.00061 -0.00062 0.00045 -0.00024 -0.00021 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00006 -0.00019 -0.00002 0.00003 -0.00021 0.00038 -0.00011 0.00007 -0.00029 -0.00002 0.00035 -0.00010 0.00033 0.00011 -0.00044 -0.00006 0.00026 -0.00020 -0.00011 0.00003 0.00009 -0.00010 -0.00033 0.00043 0.00020 0.00029 -0.00049 -0.00026 0.00036 -0.00010 -0.00004 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00003 -0.00001 0.00005 -0.00010 0.00002 -0.00014 -0.00002 -0.00004 0.00014 0.00012 -0.00003 0.00002 -0.00001 0.00004 0.00004 0.00003 -0.00000 -0.00002 0.00027 0.00014 -0.00069 -0.00031 -0.00003 0.00039 -0.00000 0.00001 -0.00014 0.00011 0.00003 -0.00037 -0.00046 0.00057 -0.00010 0.00028 0.00025 -0.00054 0.00018 -0.00018 0.00001 -0.00040 -0.00056 0.00096 0.00021 0.00090 -0.00110 0.00019 0.00012 -0.00032 -0.00003 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00009 0.00001 -0.00012 -0.00001 -0.00002 0.00012 0.00010 -0.00002 0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00002 2.61544 2.53961 3.22228 2.63302 2.05733 2.63733 2.06078 2.60915 2.05678 2.54163 2.05803 1.93900 2.09639 2.14104 2.04575 2.06318 2.08820 2.13180 2.10328 2.08198 2.09792 2.07259 2.12359 2.08700 2.08816 2.16877 2.02626 2.14276 2.07438 2.06604 -0.00001 3.14158 -3.14159 0.00001 -0.00001 -3.14159 3.14156 -0.00001 0.00003 3.14159 -3.14157 -0.00001 -0.00002 3.14156 -3.14158 0.00000 -0.00001 -3.14159 -3.14159 0.00002 0.00002 -3.14158 -3.14158 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000058 0.001711 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.584219e-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 11 3 8 4 7 5 9 6 10 12 1.3839 1.3438 1.7055 1.3935 1.0887 1.3954 1.0905 1.3807 1.0885 1.3449 1.089 1.0263 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 11 11 3 8 8 4 7 7 5 9 9 6 10 10 5 12 12 120.1408 122.6402 117.219 118.1954 119.6306 122.174 120.4989 119.2993 120.2019 118.7737 121.7048 119.5215 119.631 124.2098 116.1592 122.7602 118.8462 118.3936 -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 = 0.0|-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 = -0.0002|-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 11 11 2 2 11 11 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 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 8 3 8 5 12 5 12 4 7 4 7 5 9 5 9 6 10 6 10 1 12 1 0.0012 179.9996 -179.9991 -0.0007 -0.0008 -180.0006 179.9996 -0.0003 -0.0006 180.0047 -179.9989 0.0063 -0.0005 179.9995 -180.0059 -0.0058 0.001 -180.0005 -179.9991 -0.0006 -0.0004 -180.0005 -179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 109.5132 AuxInfo=1/0/N:3,4,2,5,1,11,6/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHClH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s1;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 2.178195 1.097428 2.176390 3.409309 3.836212 3.406365 2.522686 0.000000 3.836649 3.409470 2.176527 1.097436 2.178261 3.406721 2.523319 4.336101 0.000000 3.250895 3.809111 3.387374 2.160060 1.070000 2.052135 4.314540 4.905238 2.509607 0.000000 1.760000 2.759065 4.043232 4.499371 3.897094 2.640177 4.930478 2.917936 5.595252 4.691505 0.000000 2.053914 3.331823 3.818686 3.332171 2.054092 1.000000 4.917950 4.225936 4.226203 2.335125 2.731835 0.000000 C5H5ClN(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 109.5132 AuxInfo=1/0/N:3,4,2,5,1,11,6/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHClH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s1;s6;/rC:;;;;;;;;;;;; 5.5489868 1.5932713 1.2378496 -102.68292 -14.89695 -10.71304 -10.65623 -10.61881 -10.61423 -10.60594 -9.85288 -7.58010 -7.57275 -7.57251 -1.16098 -0.99679 -0.95597 -0.88038 -0.78317 -0.76955 -0.69151 -0.61778 -0.59702 -0.56615 -0.56487 -0.53734 -0.47561 -0.46986 -0.44314 -0.41847 -0.40672 -0.34634 -0.06018 -0.02676 0.04044 0.10574 0.12421 0.13532 0.14652 0.17315 0.18913 0.23951 0.26788 0.28599 0.29916 0.33055 0.38367 0.41479 0.42389 0.44467 0.47104 0.47672 0.50221 0.54011 0.54467 0.55605 0.55878 0.60699 0.61336 0.65107 0.65883 0.68461 0.70227 0.70421 0.73203 0.74511 0.75884 0.77059 0.77627 0.78753 0.81040 0.83055 0.86153 0.87416 0.90246 0.94914 0.99819 1.01268 1.05593 1.10491 1.21227 1.22460 1.26132 1.27845 1.30574 1.31071 1.31388 1.32803 1.33743 1.47763 1.54831 1.66750 1.70494 1.71972 1.76176 1.76780 1.78414 1.78910 1.83310 1.84732 1.86795 1.94080 1.94989 1.94997 1.97599 2.01915 2.01958 2.09496 2.13670 2.17019 2.25021 2.25319 2.29681 2.32369 2.37002 2.40359 2.43389 2.58853 2.65947 2.67909 2.70601 2.72597 2.76977 2.79304 2.94544 2.96881 3.05337 3.21369 3.26233 3.62899 1-A. 4.3985 -2.2408 0.0012 4.9364 -30.5783 -27.7335 -47.7056 0.6194 0.0033 -0.0003 4.7609 7.6056 -12.3665 0.6194 0.0033 -0.0003 23.3297 -12.6668 -0.0004 8.5692 -1.6519 0.0071 -5.2363 -2.1393 0.0055 0.0031 -638.2514 -189.4182 -48.4075 1.1866 -0.0137 2.3554 0.0112 -0.0411 0.0116 -144.1528 -146.5698 -57.4406 0.0105 0.0011 -0.2488 0 0 0 0 0 0 0 0 0 0 0 0 109.5132 AuxInfo=1/0/N:3,4,2,5,1,11,6/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHClH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s1;s6;/rC:;;;;;;;;;;;; 0.000000 1.383892 0.000000 2.383129 1.393499 0.000000 2.755617 2.421317 1.395414 0.000000 2.360222 2.767264 2.389207 1.380702 0.000000 1.343826 2.364032 2.717866 2.356121 1.344915 0.000000 3.372483 2.149049 1.090521 2.160421 3.382157 3.808378 0.000000 2.142483 1.088707 2.177803 3.420651 3.855554 3.345097 2.507070 0.000000 3.843801 3.417152 2.174494 1.088475 2.138267 3.338407 2.516093 4.338086 0.000000 3.309941 3.853046 3.407461 2.187040 1.089048 2.070333 4.327290 4.940302 2.529766 0.000000 1.705522 2.714779 3.984114 4.458463 3.891298 2.609846 4.861461 2.883951 5.545636 4.672834 0.000000 2.046913 3.288221 3.744136 3.278798 2.043212 1.026271 4.834649 4.180200 4.171667 2.314265 2.690918 0.000000 C5H5ClN(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 109.5132 AuxInfo=1/0/N:3,4,2,5,1,11,6/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHClH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s1;s6;/rC:;;;;;;;;;;;; 5.7034815 1.6209540 1.2622244 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 7 1 1 1 1 17 1 -0.001800791 -0.030550169 0.000011742 -0.015528234 -0.000963435 0.000039264 -0.002453697 0.001167582 -0.000113144 -0.017671416 -0.005462575 0.000008599 0.016437872 0.007644599 0.000033061 0.059871001 -0.000509169 -0.000005346 -0.006145731 -0.001336981 0.000062957 -0.005934219 0.003528146 -0.000015772 -0.005912537 -0.004340989 -0.000006019 -0.009744869 0.011492350 -0.000009452 0.012330740 0.019422747 -0.000003221 -0.023448119 -0.000092107 -0.000002669 0.059871001 0.013833077 9 -707.884862329 PT268.300S 2022-09-26T23:12:33.000 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 Cl H 0.076791 0.042280 0.079365 -0.045246 0.160488 0.001139 0.116581 0.110200 0.116246 0.120836 -0.016345 0.237664 1.00000 -102.68672 -14.89121 -10.70653 -10.65346 -10.61622 -10.60820 -10.60037 -9.85771 -7.58486 -7.57760 -7.57730 -1.15942 -1.01197 -0.95413 -0.88834 -0.78115 -0.76657 -0.68604 -0.61832 -0.59234 -0.56720 -0.56612 -0.54890 -0.47608 -0.47075 -0.45100 -0.42240 -0.40335 -0.34891 -0.05678 -0.02206 0.05348 0.11017 0.12568 0.14150 0.14719 0.17579 0.18958 0.24248 0.28234 0.28730 0.30664 0.32068 0.37521 0.41325 0.41738 0.44726 0.47017 0.47775 0.50415 0.54117 0.54468 0.55652 0.57293 0.60733 0.61707 0.65224 0.65373 0.68869 0.69364 0.71550 0.73512 0.75071 0.76050 0.76377 0.78410 0.79286 0.80356 0.84925 0.86642 0.87718 0.90375 0.95452 0.99319 1.02259 1.06566 1.11136 1.21124 1.22169 1.26309 1.27838 1.31192 1.32563 1.32756 1.33032 1.33839 1.48158 1.55061 1.67428 1.71549 1.72244 1.75887 1.77105 1.78150 1.78650 1.84677 1.86229 1.88120 1.94385 1.95218 1.95903 1.99165 2.01740 2.02646 2.09679 2.13420 2.17274 2.25930 2.26603 2.31357 2.31516 2.39175 2.42287 2.43230 2.59719 2.64065 2.69473 2.72283 2.74916 2.75597 2.80991 2.95738 2.98936 3.07169 3.20763 3.25710 3.66206 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 Cl H 0.097879 0.031240 0.088730 -0.049614 0.162593 -0.033816 0.108610 0.098901 0.107928 0.135068 0.002460 0.250020 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0283 -2.2652 0.0007 4.6215 -30.4964 -28.0264 -47.5103 -0.0754 0.0024 -0.0006 4.8480 7.3179 -12.1659 -0.0754 0.0024 -0.0006 20.0982 -13.1557 -0.0020 8.7666 -2.7247 0.0044 -5.3186 -2.0760 0.0020 -0.0002 -630.1968 -186.4793 -48.0308 -0.9676 -0.0282 -1.7900 0.0010 -0.0537 0.0044 -141.4948 -143.6755 -56.5313 0.0008 -0.0111 -0.2692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(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 -707.8848623 5.791E-9 1.086E-4 4.9290515,4.1160263,-9.0450779,-0.825172,-0.0004926,-0.001805 C01 [X(C5H5Cl1N1)] 0.0250517 1.8180479 -0.0002744 -0.000080172 -0.000244375 -0.000000347 0.000102765 0.000149007 0.000003841 0.000058463 -0.000197021 -0.000008470 -0.000144582 0.000293433 0.000000084 0.000132963 -0.000004041 0.000003438 -0.000260636 -0.000037619 -0.000000786 -0.000002896 0.000043223 0.000004966 0.000084733 0.000066071 -0.000001376 0.000020946 -0.000057705 -0.000001048 -0.000150524 -0.000092256 -0.000000931 0.000082023 0.000094827 0.000000594 0.000156916 -0.000013545 0.000000035 109.5132 AuxInfo=1/0/N:3,4,2,5,1,11,6/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHClH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s1;s6;/rC:;;;;;;;;;;;; Gaussian 16 GINC-EXP-7-51 SEFOFDAU [6+4] or [2+4} they proposed ts guess ES64L-G16RevC.01 30 C1[X(C5H5ClN)] 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 0 109.5132 AuxInfo=1/0/N:3,4,2,5,1,11,6/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHClH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s1;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 11 3 8 4 7 5 9 6 10 12 1.3839 1.3438 1.7055 1.3935 1.0887 1.3954 1.0905 1.3807 1.0885 1.3449 1.089 1.0263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 3 8 8 4 7 7 5 9 9 6 10 10 5 12 12 120.1408 122.6402 117.219 118.1954 119.6306 122.174 120.4989 119.2993 120.2019 118.7737 121.7048 119.5215 119.631 124.2098 116.1592 122.7602 118.8462 118.3936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 2 2 11 11 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 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 8 3 8 5 12 5 12 4 7 4 7 5 9 5 9 6 10 6 10 1 12 1 12 0.0012 179.9996 -179.9991 -0.0007 -0.0008 179.9994 179.9996 -0.0003 -0.0006 -179.9953 -179.9989 0.0063 -0.0005 179.9995 179.9941 -0.0058 0.001 179.9995 -179.9991 -0.0006 -0.0004 179.9995 -179.9989 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. 0.01513 0.01651 0.01814 0.02265 0.02314 0.02491 0.02946 0.03155 0.03551 0.10283 0.10916 0.11478 0.11856 0.12477 0.17540 0.18584 0.19967 0.20787 0.29933 0.31112 0.37206 0.37565 0.37664 0.37883 0.43208 0.44909 0.45844 0.51488 0.52782 0.56806 Angle between quadratic step and forces= 28.30 degrees. 1 2 0.00048498 0.00000025 0.00000025 0.00000001 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 2.61518 2.53946 3.22297 2.63333 2.05736 2.63695 2.06079 2.60915 2.05692 2.54152 2.05800 1.93937 2.09685 2.14047 2.04586 2.06290 2.08795 2.13234 2.10310 2.08217 2.09792 2.07299 2.12415 2.08604 2.08795 2.16787 2.02736 2.14257 2.07426 2.06636 0.00002 3.14159 -3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00000 -0.00001 -3.14151 -3.14157 0.00011 -0.00001 3.14158 3.14149 -0.00010 0.00002 3.14158 -3.14158 -0.00001 -0.00001 3.14158 -3.14157 0.00002 0.00011 0.00004 -0.00012 -0.00010 -0.00001 0.00015 -0.00000 0.00003 -0.00004 0.00004 0.00001 -0.00016 -0.00006 0.00010 -0.00004 0.00005 0.00003 -0.00008 0.00002 -0.00002 0.00000 -0.00007 -0.00007 0.00014 0.00005 0.00010 -0.00015 0.00000 0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00007 -0.00055 -0.00031 -0.00003 0.00046 -0.00000 -0.00011 -0.00013 0.00022 0.00005 -0.00038 -0.00044 0.00055 -0.00011 0.00024 0.00035 -0.00059 0.00022 -0.00015 -0.00007 -0.00043 -0.00074 0.00117 0.00020 0.00098 -0.00119 0.00020 0.00021 -0.00041 -0.00002 0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00008 -0.00002 -0.00011 0.00001 0.00000 0.00010 0.00010 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00025 0.00007 -0.00055 -0.00031 -0.00003 0.00046 -0.00000 -0.00011 -0.00013 0.00022 0.00005 -0.00038 -0.00044 0.00055 -0.00011 0.00024 0.00035 -0.00059 0.00022 -0.00015 -0.00007 -0.00043 -0.00074 0.00117 0.00020 0.00098 -0.00119 0.00020 0.00021 -0.00041 -0.00002 0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00008 -0.00002 -0.00011 0.00001 0.00000 0.00010 0.00010 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 2.61543 2.53953 3.22242 2.63302 2.05733 2.63741 2.06078 2.60904 2.05679 2.54174 2.05805 1.93899 2.09642 2.14102 2.04574 2.06314 2.08830 2.13175 2.10333 2.08201 2.09785 2.07257 2.12341 2.08721 2.08816 2.16886 2.02617 2.14277 2.07447 2.06595 0.00000 -3.14159 -3.14158 0.00001 -0.00001 -3.14159 3.14158 -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 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000058 0.001853 0.000485 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.913366e-07 def2SVP (5D, 7F) 134 A 127 A 127 222 134 29 29 333.8063822150 12 12 12 1.00e+00 60 F 0.000000 1.383892 0.000000 2.383129 1.393499 0.000000 2.755617 2.421317 1.395414 0.000000 2.360222 2.767264 2.389207 1.380702 0.000000 1.343826 2.364032 2.717866 2.356121 1.344915 0.000000 3.372483 2.149049 1.090521 2.160421 3.382157 3.808378 0.000000 2.142483 1.088707 2.177803 3.420651 3.855554 3.345097 2.507070 0.000000 3.843801 3.417152 2.174494 1.088475 2.138267 3.338407 2.516093 4.338086 0.000000 3.309941 3.853046 3.407461 2.187040 1.089048 2.070333 4.327290 4.940302 2.529766 0.000000 1.705522 2.714779 3.984114 4.458463 3.891298 2.609846 4.861461 2.883951 5.545636 4.672834 0.000000 2.046913 3.288221 3.744136 3.278798 2.043212 1.026271 4.834649 4.180200 4.171667 2.314265 2.690918 0.000000 C5H5ClN(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 109.5132 AuxInfo=1/0/N:3,4,2,5,1,11,6/CRV:1.3,2.3,3.3,4.3,5.3/rA:12C3C3C3C3C3NHHHHClH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s1;s6;/rC:;;;;;;;;;;;; 5.7034815 1.6209540 1.2622244 1 -707.884862329 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=44536778. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.29D-15 2.56D-09 XBig12= 6.40D+01 4.90D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.29D-15 2.56D-09 XBig12= 5.24D+00 5.79D-01. 36 vectors produced by pass 2 Test12= 7.29D-15 2.56D-09 XBig12= 8.13D-02 4.63D-02. 36 vectors produced by pass 3 Test12= 7.29D-15 2.56D-09 XBig12= 6.90D-04 3.38D-03. 36 vectors produced by pass 4 Test12= 7.29D-15 2.56D-09 XBig12= 3.15D-06 2.38D-04. 36 vectors produced by pass 5 Test12= 7.29D-15 2.56D-09 XBig12= 9.98D-09 1.44D-05. 20 vectors produced by pass 6 Test12= 7.29D-15 2.56D-09 XBig12= 2.57D-11 7.48D-07. 3 vectors produced by pass 7 Test12= 7.29D-15 2.56D-09 XBig12= 5.37D-14 3.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.84D-15 Solved reduced A of dimension 239 with 39 vectors. Isotropic polarizability for W= 0.000000 84.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT332.500S 2022-09-26T23:13:02.000 -102.68672 -14.89121 -10.70653 -10.65346 -10.61622 -10.60820 -10.60037 -9.85771 -7.58486 -7.57760 -7.57730 -1.15942 -1.01197 -0.95413 -0.88834 -0.78115 -0.76657 -0.68604 -0.61832 -0.59234 -0.56720 -0.56612 -0.54890 -0.47608 -0.47075 -0.45100 -0.42240 -0.40335 -0.34891 -0.05678 -0.02206 0.05348 0.11017 0.12568 0.14150 0.14719 0.17579 0.18958 0.24248 0.28234 0.28730 0.30664 0.32068 0.37521 0.41325 0.41738 0.44726 0.47017 0.47775 0.50415 0.54117 0.54468 0.55652 0.57293 0.60733 0.61707 0.65224 0.65373 0.68869 0.69364 0.71550 0.73512 0.75071 0.76050 0.76377 0.78410 0.79286 0.80356 0.84925 0.86642 0.87718 0.90375 0.95452 0.99319 1.02259 1.06566 1.11136 1.21124 1.22169 1.26309 1.27838 1.31192 1.32563 1.32756 1.33032 1.33839 1.48158 1.55061 1.67428 1.71549 1.72244 1.75887 1.77105 1.78150 1.78650 1.84677 1.86229 1.88120 1.94385 1.95218 1.95903 1.99165 2.01740 2.02646 2.09679 2.13420 2.17274 2.25930 2.26603 2.31357 2.31516 2.39175 2.42287 2.43230 2.59719 2.64065 2.69473 2.72283 2.74916 2.75597 2.80991 2.95738 2.98936 3.07169 3.20763 3.25710 3.66206 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 Cl H 0.097879 0.031240 0.088730 -0.049614 0.162594 -0.033816 0.108610 0.098901 0.107928 0.135068 0.002460 0.250020 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 C C C C C N Cl 0.097879 0.130141 0.197340 0.058314 0.297661 0.216204 0.002460 1.00000 121.191 -1.486 95.128 0.012 -0.002 37.202 113.488 -0.033 91.239 0.010 -0.002 39.435 -42.1821 -41.8792 -27.5019 -0.0038 -0.0034 -0.0009 178.8473 299.7989 399.9019 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 178.8413 299.7986 399.8971 439.2642 490.5086 626.9787 737.5358 749.4934 761.6542 840.1790 930.7068 1028.2588 1028.8524 1062.0721 1069.1513 1107.1198 1152.9954 1180.9321 1232.2271 1334.9982 1371.4796 1487.4635 1560.3144 1677.9639 1702.3453 3253.9770 3272.0098 3275.3514 3289.4657 3490.4432 5.2703 5.8408 2.9701 11.0698 2.9289 6.4613 3.0543 6.7026 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