Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_H-DZ ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 120.9033 0 1 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6373,.888,.7366;.7338,1.0635,.8599;1.3936,2.223,.4225;.5975,3.2877,-.0798;-.7885,3.1046,-.2051;-1.3904,1.9163,.1845;-1.1078,-.0335,1.0589;1.3337,.257,1.2698;-1.4108,3.902,-.5903;-2.4647,1.8084,.0762;1.1842,4.4836,-.4779;2.9484,2.101,.2937;2.1572,5.1457,.3707;2.4886,4.4765,1.1623;3.0334,5.4585,-.2046;1.7107,6.0301,.8484;.4373,5.4037,-1.3053;-.0598,4.872,-2.1187;-.3173,5.9775,-.7433;1.1372,6.1146,-1.7502;3.5226,1.4151,1.0632;3.5414,2.5819,-.606; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_H.log NProcShared=64 Mem=60GB Chk=Me_H-DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_H-DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3877 1.389 1.0837 1.4039 1.0856 1.4212 1.5649 1.4037 1.3902 1.3878 1.0824 1.0852 1.451 1.4454 1.18 1.18 1.0883 1.0939 1.0999 1.0916 1.102 1.0923 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.5109 120.666 120.822 122.7597 119.0519 118.1296 117.7499 115.3564 125.86 119.1347 120.6203 120.2211 120.9926 120.2243 118.7704 120.684 120.1831 119.1141 120.5297 119.5718 113.0063 118.3692 122.028 119.3099 110.4281 111.1043 110.4055 108.3302 107.5891 108.8848 110.5948 113.1586 108.4389 108.7774 107.7822 107.9176 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|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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -1.4928 -178.6497 178.1515 0.9947 -1.5257 -179.9346 178.8305 0.4217 4.4484 -164.6146 -178.3699 12.5671 -4.4102 177.365 163.3767 -14.8481 -34.1587 139.5797 157.7983 -28.4633 1.6198 -179.6936 179.8519 -1.4615 -47.6657 163.4274 134.1288 -14.7781 1.4331 179.8588 -177.2722 1.1535 13.1256 133.3559 -105.7307 163.9182 -75.8515 45.0619 -45.426 76.9003 -163.4078 163.4735 -74.2002 45.4917 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|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 Berny optimization. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00552 0.00763 0.01278 0.01565 0.01722 0.01975 0.02102 0.02126 0.02210 0.02235 0.02243 0.02349 0.03096 0.05802 0.07238 0.07340 0.07516 0.07724 0.14473 0.15482 0.15752 0.15873 0.15991 0.15997 0.16003 0.16014 0.16025 0.16065 0.16202 0.16342 0.21387 0.22172 0.22654 0.23407 0.24368 0.24702 0.26121 0.26922 0.28214 0.33435 0.33619 0.34217 0.34491 0.34604 0.34893 0.35334 0.35370 0.35538 0.35703 0.36150 0.39072 0.39925 0.40969 0.42582 0.45961 0.46651 0.47326 0.47732 0.50369 -5.14575184e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.61668 2.63732 2.04954 2.66842 2.05415 2.70153 2.89198 2.66337 2.61624 2.62070 2.04728 2.05330 2.75073 2.73750 2.26924 2.26304 2.05987 2.06906 2.07720 2.06391 2.08219 2.06559 2.06274 2.11293 2.10747 2.14320 2.08393 2.05515 2.05780 2.03210 2.17542 2.07282 2.11164 2.09863 2.10850 2.10163 2.07222 2.11755 2.09205 2.07325 2.11714 2.08818 1.97405 2.07740 2.13751 2.06604 1.92987 1.94901 1.91729 1.89186 1.88159 1.89251 1.93066 1.97254 1.89452 1.89975 1.87992 1.88366 -0.01216 -3.10719 3.11807 0.02304 -0.03182 3.13839 3.12110 0.00813 0.07572 -2.87340 -3.11171 0.22236 -0.09535 3.06038 2.83651 -0.29095 -0.28387 2.78472 3.06467 -0.14993 0.05563 -3.13024 -3.10000 -0.00268 -0.75051 2.89748 2.40543 -0.22976 0.00936 3.12264 -3.08869 0.02458 0.09047 2.19860 -1.98418 2.75597 -1.41909 0.68132 -0.79703 1.33813 -2.85610 2.81196 -1.33607 0.75289 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00010 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00007 0.00000 0.00002 -0.00002 0.00003 -0.00003 -0.00000 -0.00002 0.00003 -0.00001 0.00012 0.00008 -0.00000 0.00007 0.00009 -0.00015 0.00003 0.00001 0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00002 -0.00012 -0.00010 -0.00010 -0.00008 0.00008 0.00013 0.00006 0.00010 0.00002 -0.00007 -0.00000 -0.00009 0.00013 0.00015 0.00020 0.00023 0.00001 0.00025 -0.00007 0.00018 -0.00016 -0.00023 -0.00019 -0.00026 -0.00016 -0.00061 -0.00013 -0.00058 0.00006 0.00001 0.00013 0.00008 0.00031 0.00032 0.00031 0.00076 0.00077 0.00076 0.00082 0.00081 0.00079 0.00037 0.00036 0.00034 -0.00003 0.00007 0.00000 0.00002 0.00001 -0.00002 -0.00006 0.00003 -0.00003 -0.00003 0.00002 -0.00000 0.00005 -0.00004 0.00005 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00013 -0.00013 0.00001 -0.00002 0.00001 -0.00003 -0.00004 0.00007 0.00001 -0.00003 0.00002 -0.00005 0.00001 0.00003 -0.00013 0.00004 0.00008 -0.00007 -0.00001 -0.00001 -0.00001 0.00011 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00018 0.00013 0.00018 0.00013 -0.00009 -0.00013 -0.00009 -0.00013 -0.00009 -0.00018 -0.00004 -0.00013 -0.00010 -0.00017 0.00003 -0.00003 0.00023 0.00001 0.00011 -0.00012 0.00019 0.00021 0.00025 0.00028 0.00008 0.00009 0.00001 0.00002 -0.00009 -0.00005 -0.00011 -0.00007 -0.00002 -0.00008 -0.00011 -0.00004 -0.00010 -0.00013 0.00017 0.00017 0.00020 0.00021 0.00021 0.00023 -0.00002 0.00006 0.00000 0.00002 0.00002 -0.00002 -0.00006 0.00003 -0.00005 -0.00002 0.00002 -0.00000 -0.00005 -0.00004 0.00005 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00009 -0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00007 -0.00001 -0.00000 0.00001 0.00007 0.00009 0.00002 -0.00006 0.00012 -0.00007 -0.00003 -0.00000 0.00002 -0.00002 0.00008 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00006 0.00003 0.00008 0.00005 -0.00001 -0.00000 -0.00003 -0.00003 -0.00007 -0.00025 -0.00004 -0.00022 0.00003 -0.00002 0.00024 0.00020 0.00024 0.00026 0.00004 0.00006 0.00002 -0.00003 0.00006 0.00002 -0.00008 -0.00052 -0.00012 -0.00056 -0.00003 -0.00004 0.00002 0.00001 0.00029 0.00025 0.00020 0.00072 0.00067 0.00063 0.00099 0.00099 0.00098 0.00058 0.00057 0.00057 2.61665 2.63738 2.04954 2.66845 2.05416 2.70151 2.89192 2.66340 2.61619 2.62067 2.04730 2.05330 2.75068 2.73746 2.26930 2.26306 2.05987 2.06908 2.07722 2.06390 2.08219 2.06561 2.06274 2.11292 2.10747 2.14320 2.08394 2.05515 2.05780 2.03219 2.17536 2.07283 2.11165 2.09862 2.10850 2.10156 2.07229 2.11753 2.09205 2.07326 2.11722 2.08827 1.97408 2.07734 2.13764 2.06598 1.92983 1.94901 1.91731 1.89184 1.88167 1.89246 1.93063 1.97255 1.89452 1.89976 1.87995 1.88366 -0.01210 -3.10716 3.11815 0.02309 -0.03183 3.13839 3.12107 0.00810 0.07565 -2.87364 -3.11175 0.22214 -0.09532 3.06037 2.83674 -0.29075 -0.28363 2.78498 3.06471 -0.14987 0.05565 -3.13026 -3.09993 -0.00266 -0.75059 2.89696 2.40531 -0.23032 0.00933 3.12260 -3.08867 0.02459 0.09076 2.19884 -1.98398 2.75669 -1.41842 0.68195 -0.79604 1.33911 -2.85512 2.81254 -1.33549 0.75346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001392 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.554961e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3847 1.3956 1.0846 1.4121 1.087 1.4296 1.5304 1.4094 1.3845 1.3868 1.0834 1.0866 1.4556 1.4486 1.2008 1.1975 1.09 1.0949 1.0992 1.0922 1.1018 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.1861 121.0617 120.749 122.7966 119.4003 117.7517 117.903 116.4307 124.6422 118.7641 120.9883 120.2427 120.8084 120.4147 118.7294 121.3265 119.8654 118.7882 121.3034 119.6438 113.1049 119.026 122.4704 118.3756 110.5732 111.6702 109.8526 108.3954 107.8071 108.4326 110.6189 113.0183 108.5482 108.8477 107.7116 107.9258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.6967 -178.0288 178.6523 1.3201 -1.8233 179.8166 178.8257 0.4656 4.3386 -164.6335 -178.2877 12.7402 -5.4632 175.3471 162.5198 -16.67 -16.2648 159.5525 175.5925 -8.5903 3.1872 -179.3494 -177.6167 -0.1533 -43.0013 166.0133 137.8208 -13.1646 0.5365 178.9139 -176.9689 1.4085 5.1835 125.9703 -113.6852 157.9052 -81.308 39.0365 -45.6664 76.669 -163.6425 161.1136 -76.5509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on 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3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ 1.99651 0.67221 0.74942 0.71373 0.61590 0.48469 0.18936 0.26882 0.41201 0.00343 0.00600 0.00397 0.00967 0.01081 1.99659 0.68551 0.76025 0.71328 0.55783 0.52500 0.22126 0.28331 0.37732 0.00293 0.00772 0.00470 0.00995 0.01230 1.99669 0.66429 0.78435 0.69166 0.60985 0.53106 0.11692 0.18892 0.39667 0.00348 0.00369 0.00513 0.00722 0.01022 1.99650 0.69003 0.75867 0.69290 0.56472 0.39386 0.15006 0.11077 0.33055 0.00557 0.00991 0.00941 0.01984 0.01607 1.99649 0.67182 0.73017 0.72743 0.62533 0.47773 0.20137 0.25232 0.44338 0.00297 0.00492 0.00438 0.00962 0.01045 1.99656 0.68428 0.74496 0.72569 0.57321 0.50992 0.28270 0.21346 0.36351 0.00536 0.00362 0.00681 0.01220 0.00863 0.53213 0.33038 0.00292 0.00601 0.00324 0.53285 0.32954 0.00383 0.00495 0.00319 0.53165 0.33366 0.00375 0.00517 0.00371 0.53348 0.32102 0.00745 0.00204 0.00240 1.99706 0.74507 0.85884 0.79639 0.88543 0.81791 0.45150 0.36408 0.50881 0.00542 0.00694 0.00873 0.00733 0.00991 1.99631 0.56857 0.64206 0.45413 0.31069 0.44915 0.15905 0.16718 0.14849 0.00249 0.00879 0.00539 0.00905 0.01034 1.99630 0.65910 0.68214 0.71198 0.69231 0.56264 0.25915 0.31871 0.28996 0.00530 0.01116 0.01115 0.01033 0.00810 0.52731 0.32336 0.00230 0.00391 0.00520 0.52942 0.31735 0.00532 0.00222 0.00316 0.52939 0.33557 0.00231 0.00573 0.00275 1.99630 0.65702 0.70925 0.68926 0.69566 0.55876 0.30689 0.27794 0.28869 0.00630 0.01052 0.01193 0.00280 0.01453 0.52826 0.31423 0.00315 0.00290 0.00493 0.52731 0.33841 0.00437 0.00326 0.00314 0.52924 0.31771 0.00379 0.00416 0.00293 0.52189 0.54818 0.00181 0.00293 0.00135 0.52247 0.53661 0.00201 0.00232 0.00192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H N B C H H H C H H H H H -0.136516 -0.157963 -0.010149 0.251131 -0.158379 -0.130900 0.125322 0.125643 0.122059 0.133603 -0.463414 0.068317 -0.218319 0.137929 0.142533 0.124248 -0.225862 0.146527 0.123506 0.142173 -0.076162 -0.065327 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.396185 -0.392135 -0.362378 -0.330138 -0.268573 0.012781 0.080651 0.116529 0.175410 0.192923 1.047686 1.245531 1.284678 1.073661 1.459947 1.031459 1.404567 1.162146 0.942525 0.993656 3.888655634066D+02 -1.5550 2.1848 -0.2903 2.6974 -62.9417 -40.8376 -61.5372 0.0945 1.4199 -3.3600 -7.8362 14.2679 -6.4317 0.0945 1.4199 -3.3600 -161.7297 -425.1904 -15.8693 -27.3801 -180.7137 -2.6603 -43.7066 -182.6937 -20.3327 7.1357 -1072.2132 -3654.7016 -244.1310 -534.9095 -29.9633 -368.5992 19.7113 -29.3963 100.3366 -846.0932 -207.2422 -747.0066 46.8564 12.7038 -163.8453 0 -391.5344404 6.612E-9 1.081E-5 -5.8260016,10.6078328,-4.7818312,0.0702544,1.0556243,-2.4980882 C01 [X(C8H12B1N1)] -0.6118029 0.859558 -0.1142216 0.000024383 -0.000014380 0.000011626 -0.000016769 -0.000006193 -0.000000411 0.000007964 -0.000010090 -0.000002895 0.000032744 0.000006238 -0.000010551 -0.000021739 -0.000018675 0.000007205 -0.000010141 0.000025184 -0.000011748 -0.000000188 -0.000000213 0.000004859 0.000004874 -0.000005601 0.000001471 0.000003895 0.000007268 -0.000007233 0.000000338 -0.000003087 -0.000000636 -0.000021075 0.000003125 0.000011557 -0.000017908 0.000036754 -0.000003253 -0.000005303 -0.000002707 0.000008894 0.000001308 -0.000006518 -0.000004241 0.000004310 0.000004550 -0.000000718 -0.000000441 0.000005357 -0.000005342 0.000007035 -0.000012025 0.000000622 -0.000002152 -0.000003410 0.000003273 0.000001836 0.000003412 -0.000001074 0.000003875 0.000000521 -0.000005866 -0.000001291 -0.000012596 0.000007976 0.000004446 0.000003088 -0.000003515 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6389,.8825,.7658;.7284,1.0609,.8916;1.3942,2.2185,.4327;.5991,3.2807,-.0997;-.7878,3.0802,-.2497;-1.3848,1.9015,.1716;-1.1184,-.0278,1.109;1.3329,.2665,1.322;-1.414,3.8633,-.6601;-2.4593,1.7889,.0564;1.1752,4.4811,-.4791;2.9165,2.1243,.3073;2.1893,5.1262,.3421;2.4577,4.4926,1.1875;3.0973,5.3406,-.231;1.7992,6.0728,.742;.4179,5.4159,-1.2859;-.0803,4.8983,-2.1085;-.3364,5.9724,-.7067;1.1108,6.1412,-1.7203;3.4924,1.2282,.8618;3.552,2.8681,-.3833; Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_H-DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6389,.8825,.7658;.7284,1.0609,.8916;1.3942,2.2185,.4327;.5991,3.2807,-.0997;-.7878,3.0802,-.2497;-1.3848,1.9015,.1716;-1.1184,-.0278,1.109;1.3329,.2665,1.322;-1.414,3.8633,-.6601;-2.4593,1.7889,.0564;1.1752,4.4811,-.4791;2.9165,2.1243,.3073;2.1893,5.1262,.3421;2.4577,4.4926,1.1875;3.0973,5.3406,-.231;1.7992,6.0728,.742;.4179,5.4159,-1.2859;-.0803,4.8983,-2.1085;-.3364,5.9724,-.7067;1.1108,6.1412,-1.7203;3.4924,1.2282,.8618;3.552,2.8681,-.3833; Me_H-DZ 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 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3847 1.3956 1.0846 1.4121 1.087 1.4296 1.5304 1.4094 1.3845 1.3868 1.0834 1.0866 1.4556 1.4486 1.2008 1.1975 1.09 1.0949 1.0992 1.0922 1.1018 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.1861 121.0617 120.749 122.7966 119.4003 117.7517 117.903 116.4307 124.6422 118.7641 120.9883 120.2427 120.8084 120.4147 118.7294 121.3265 119.8654 118.7882 121.3034 119.6438 113.1049 119.026 122.4704 118.3756 110.5732 111.6702 109.8526 108.3954 107.8071 108.4326 110.6189 113.0183 108.5482 108.8477 107.7116 107.9258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -0.6967 -178.0288 178.6523 1.3201 -1.8233 179.8166 178.8257 0.4656 4.3386 -164.6335 -178.2877 12.7402 -5.4632 175.3471 162.5198 -16.67 -16.2648 159.5525 175.5925 -8.5903 3.1872 -179.3494 -177.6167 -0.1533 -43.0013 166.0133 137.8208 -13.1646 0.5365 178.9139 -176.9689 1.4085 5.1835 125.9703 -113.6852 157.9052 -81.308 39.0365 -45.6664 76.669 -163.6425 161.1136 -76.5509 43.1376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00112 0.00392 0.00602 0.00775 0.01122 0.01525 0.01795 0.01980 0.02153 0.02458 0.02544 0.02798 0.02965 0.03111 0.05222 0.06064 0.06322 0.06412 0.06530 0.09074 0.11095 0.11207 0.11874 0.12456 0.12708 0.12852 0.13409 0.16136 0.16695 0.17413 0.17735 0.18485 0.19005 0.19323 0.20187 0.20875 0.23514 0.24009 0.24752 0.26774 0.28784 0.32075 0.32804 0.33803 0.34622 0.34908 0.35168 0.36058 0.36290 0.36566 0.36721 0.37101 0.38682 0.39507 0.39973 0.44704 0.48509 0.49423 0.50722 0.53664 Angle between quadratic step and forces= 72.15 degrees. 1 2 0.00045050 0.00000022 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.61668 2.63732 2.04954 2.66842 2.05415 2.70153 2.89198 2.66337 2.61624 2.62070 2.04728 2.05330 2.75073 2.73750 2.26924 2.26304 2.05987 2.06906 2.07720 2.06391 2.08219 2.06559 2.06274 2.11293 2.10747 2.14320 2.08393 2.05515 2.05780 2.03210 2.17542 2.07282 2.11164 2.09863 2.10850 2.10163 2.07222 2.11755 2.09205 2.07325 2.11714 2.08818 1.97405 2.07740 2.13751 2.06604 1.92987 1.94901 1.91729 1.89186 1.88159 1.89251 1.93066 1.97254 1.89452 1.89975 1.87992 1.88366 -0.01216 -3.10719 3.11807 0.02304 -0.03182 3.13839 3.12110 0.00813 0.07572 -2.87340 -3.11171 0.22236 -0.09535 3.06038 2.83651 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basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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=474374159. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.56D-15 1.45D-09 XBig12= 6.86D+01 4.18D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.56D-15 1.45D-09 XBig12= 5.37D+00 5.31D-01. 66 vectors produced by pass 2 Test12= 8.56D-15 1.45D-09 XBig12= 1.33D-01 7.90D-02. 66 vectors produced by pass 3 Test12= 8.56D-15 1.45D-09 XBig12= 1.04D-03 3.82D-03. 66 vectors produced by pass 4 Test12= 8.56D-15 1.45D-09 XBig12= 4.96D-06 2.40D-04. 66 vectors produced by pass 5 Test12= 8.56D-15 1.45D-09 XBig12= 1.88D-08 1.72D-05. 45 vectors produced by pass 6 Test12= 8.56D-15 1.45D-09 XBig12= 8.54D-11 1.06D-06. 8 vectors produced by pass 7 Test12= 8.56D-15 1.45D-09 XBig12= 3.44D-13 5.29D-08. 3 vectors produced by pass 8 Test12= 8.56D-15 1.45D-09 XBig12= 1.30D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 452 with 69 vectors. Isotropic polarizability for W= 0.000000 120.94 Bohr**3. 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0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ 1.99651 0.67221 0.74942 0.71373 0.61590 0.48469 0.18936 0.26882 0.41201 0.00343 0.00600 0.00397 0.00967 0.01081 1.99659 0.68551 0.76025 0.71328 0.55783 0.52500 0.22126 0.28331 0.37732 0.00293 0.00772 0.00470 0.00995 0.01230 1.99669 0.66429 0.78435 0.69166 0.60985 0.53106 0.11692 0.18892 0.39667 0.00348 0.00369 0.00513 0.00722 0.01022 1.99650 0.69003 0.75867 0.69290 0.56472 0.39386 0.15006 0.11077 0.33055 0.00557 0.00991 0.00941 0.01984 0.01607 1.99649 0.67182 0.73017 0.72743 0.62533 0.47773 0.20137 0.25232 0.44338 0.00297 0.00492 0.00438 0.00962 0.01045 1.99656 0.68428 0.74496 0.72569 0.57321 0.50992 0.28270 0.21346 0.36351 0.00536 0.00362 0.00681 0.01220 0.00863 0.53213 0.33038 0.00292 0.00601 0.00324 0.53285 0.32954 0.00383 0.00495 0.00319 0.53165 0.33366 0.00375 0.00517 0.00371 0.53348 0.32102 0.00745 0.00204 0.00240 1.99706 0.74507 0.85884 0.79639 0.88543 0.81791 0.45150 0.36408 0.50881 0.00542 0.00694 0.00873 0.00733 0.00991 1.99631 0.56857 0.64206 0.45413 0.31069 0.44915 0.15905 0.16718 0.14849 0.00249 0.00879 0.00539 0.00905 0.01034 1.99630 0.65910 0.68214 0.71198 0.69231 0.56264 0.25915 0.31871 0.28996 0.00530 0.01116 0.01115 0.01033 0.00810 0.52731 0.32336 0.00230 0.00391 0.00520 0.52942 0.31735 0.00532 0.00222 0.00316 0.52939 0.33557 0.00231 0.00573 0.00275 1.99630 0.65702 0.70925 0.68926 0.69566 0.55876 0.30689 0.27794 0.28869 0.00630 0.01052 0.01193 0.00280 0.01453 0.52826 0.31423 0.00315 0.00290 0.00493 0.52731 0.33841 0.00437 0.00326 0.00314 0.52924 0.31771 0.00379 0.00416 0.00293 0.52189 0.54818 0.00181 0.00293 0.00135 0.52247 0.53661 0.00201 0.00232 0.00192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H N B C H H H C H H H H H -0.136516 -0.157963 -0.010149 0.251132 -0.158378 -0.130900 0.125322 0.125643 0.122059 0.133603 -0.463414 0.068317 -0.218319 0.137929 0.142533 0.124248 -0.225862 0.146527 0.123505 0.142173 -0.076162 -0.065327 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 C C C C C C N B C C -0.011195 -0.032320 -0.010149 0.251132 -0.036320 0.002703 -0.463414 -0.073172 0.186391 0.186343 0.00000 148.991 9.927 142.795 6.317 -31.289 71.020 139.762 8.445 129.643 5.584 -26.841 75.748 -21.3533 -9.5218 -2.8812 -0.0008 -0.0005 0.0007 76.9982 114.3661 155.2000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.9228 114.1054 155.0996 193.5438 222.3238 273.8557 284.8941 331.6503 376.2425 387.1537 454.2410 483.9669 527.7960 562.3092 588.8940 724.8727 760.3260 786.7459 842.7753 876.4320 885.3610 986.2928 993.8503 1013.8894 1017.9223 1088.3394 1092.6110 1129.2994 1143.1581 1164.2094 1193.7884 1199.8895 1206.9933 1262.8680 1306.2454 1319.7624 1364.9552 1417.8927 1453.2899 1476.0041 1491.8831 1501.8924 1512.7105 1517.0344 1530.9004 1561.3605 1632.3282 1681.0977 2584.1337 2658.9114 3002.4902 3025.2033 3104.5821 3115.0156 3162.7746 3173.9459 3203.5972 3209.2167 3236.7319 3247.5627 2.5874 2.5276 1.9561 1.7528 2.0758 1.3405 2.0601 2.4513 2.4344 1.3880 3.1268 3.2536 3.5934 2.8241 5.4927 4.2148 2.2410 1.6206 3.8577 1.4458 1.5456 1.3645 2.8937 1.3437 1.3820 1.9913 1.5128 1.9081 1.3163 1.4191 1.5420 1.4495 1.2978 1.9311 2.0724 2.1439 4.8233 2.4398 1.1984 1.3126 1.0911 1.6075 1.0714 1.2261 1.3694 1.8177 5.5965 5.6583 1.0577 1.1242 1.0524 1.0460 1.0940 1.0840 1.1042 1.1004 1.0872 1.0905 1.0957 1.0935 0.0090 0.0194 0.0277 0.0387 0.0605 0.0592 0.0985 0.1589 0.2030 0.1226 0.3801 0.4490 0.5898 0.5261 1.1223 1.3048 0.7633 0.5910 1.6144 0.6543 0.7138 0.7820 1.6840 0.8138 0.8437 1.3897 1.0640 1.4337 1.0135 1.1333 1.2947 1.2295 1.1139 1.8146 2.0834 2.2001 5.2945 2.8899 1.4912 1.6848 1.4308 2.1364 1.4445 1.6626 1.8909 2.6108 8.7858 9.4216 4.1615 4.6829 5.5897 5.6400 6.2127 6.1970 6.5078 6.5313 6.5739 6.6169 6.7630 6.7952 8.8905 1.3391 2.9788 1.9301 3.1817 1.8561 9.8276 0.1861 2.4941 2.4605 1.3178 4.6287 5.0567 12.0130 6.9191 1.2530 17.6408 49.7115 7.9297 6.5004 12.6959 14.0614 34.5567 17.5723 30.8834 7.7859 16.2410 14.8672 6.9528 65.1773 69.9355 3.7032 2.9580 68.2141 121.5155 30.7638 34.7235 53.8521 36.4677 95.0368 17.8869 22.7796 18.6142 61.2537 22.1531 227.2096 76.3317 219.3867 255.8848 159.9075 94.4123 109.8684 45.1204 26.4813 17.7725 22.0901 7.0103 17.7584 29.6896 13.0879 -0.01 0.02 0.03 0.01 -0.02 -0.05 0.01 -0.03 -0.06 0.01 -0.01 -0.01 0.00 0.04 0.07 -0.01 0.05 0.09 -0.01 0.03 0.04 0.01 -0.05 -0.09 0.01 0.07 0.11 -0.02 0.08 0.16 0.07 -0.04 -0.04 0.01 0.00 -0.10 -0.17 0.06 0.18 -0.07 -0.05 0.06 -0.19 0.40 0.28 -0.43 -0.11 0.35 0.11 -0.07 -0.13 0.14 -0.12 -0.11 0.10 -0.02 -0.19 0.14 -0.11 -0.14 0.05 -0.00 -0.16 -0.04 0.07 -0.08 0.00 -0.07 -0.14 0.00 -0.07 -0.12 -0.00 -0.01 0.02 -0.01 0.03 0.10 -0.02 0.07 0.17 -0.02 0.02 0.04 0.02 -0.13 -0.27 0.01 -0.12 -0.22 -0.03 0.13 0.30 -0.03 0.05 0.08 -0.03 0.02 0.06 0.01 0.02 0.10 0.03 0.08 -0.07 -0.09 0.26 0.10 0.09 -0.18 -0.08 0.14 0.22 -0.32 0.02 -0.08 -0.11 -0.04 -0.20 0.01 0.08 0.10 -0.20 0.07 -0.21 -0.27 -0.03 -0.04 0.05 0.06 0.09 0.23 -0.02 0.00 -0.04 -0.01 -0.03 -0.06 0.01 -0.03 -0.02 0.03 -0.02 -0.03 0.02 0.04 0.04 -0.01 0.05 0.03 -0.03 0.00 -0.06 -0.03 -0.05 -0.07 0.03 0.06 0.09 -0.02 0.10 0.08 0.06 -0.04 -0.12 0.04 -0.01 0.17 -0.02 0.02 -0.07 0.30 -0.15 -0.29 -0.17 0.42 -0.16 -0.21 -0.20 0.26 -0.08 0.01 0.07 -0.13 0.08 0.05 -0.06 -0.11 0.21 -0.17 0.11 0.09 -0.03 0.02 0.29 0.12 -0.02 0.25 0.00 -0.04 -0.06 -0.01 0.02 0.07 -0.02 0.04 0.11 -0.02 0.03 0.10 -0.01 0.01 0.04 0.01 -0.05 -0.08 0.02 -0.08 -0.15 -0.01 0.03 0.09 -0.01 0.00 0.03 0.03 -0.09 -0.19 -0.00 0.01 0.05 -0.05 -0.03 -0.08 0.04 0.05 -0.05 0.45 -0.12 -0.31 -0.18 0.42 -0.27 -0.07 -0.14 0.31 0.03 -0.03 -0.02 0.01 -0.08 0.02 0.05 0.05 -0.07 0.06 -0.09 -0.08 0.01 -0.01 -0.10 -0.14 -0.11 -0.25 0.03 -0.04 -0.02 0.03 0.01 -0.01 -0.04 0.03 -0.03 -0.07 -0.01 -0.04 -0.08 -0.01 0.03 -0.02 -0.05 0.04 0.07 -0.06 -0.02 0.06 0.05 0.00 -0.11 -0.00 0.09 -0.02 -0.08 0.09 -0.00 -0.04 -0.04 -0.02 0.18 0.04 0.03 -0.14 0.01 0.05 -0.26 -0.08 0.01 -0.09 0.00 0.06 -0.19 0.14 0.10 0.07 -0.01 -0.15 0.11 0.12 0.33 0.30 0.06 0.22 -0.14 -0.19 0.09 0.43 0.33 -0.11 0.04 -0.19 0.00 0.00 0.05 0.00 -0.00 0.00 0.02 -0.02 -0.03 0.01 -0.00 -0.02 0.01 -0.04 -0.04 0.01 -0.02 -0.01 -0.00 0.02 0.10 0.00 0.00 0.01 0.00 -0.04 -0.03 0.01 -0.02 -0.00 -0.04 0.03 0.02 0.02 -0.09 0.03 -0.04 0.05 -0.01 0.02 0.05 -0.03 -0.07 0.10 -0.04 -0.07 0.03 0.01 0.02 0.07 0.01 -0.38 0.04 0.27 0.37 0.45 0.10 0.12 -0.25 -0.37 -0.10 -0.24 -0.10 0.13 -0.01 0.22 -0.01 0.02 0.08 0.01 -0.04 -0.09 0.00 -0.03 -0.09 -0.02 -0.00 -0.02 -0.02 -0.05 -0.07 -0.02 -0.00 0.06 -0.01 0.06 0.19 0.03 -0.06 -0.15 -0.02 -0.07 -0.12 -0.03 0.02 0.12 -0.10 0.07 0.15 0.02 0.04 0.05 0.06 -0.01 -0.02 0.35 -0.15 -0.22 -0.11 0.15 -0.24 0.11 -0.10 0.25 0.05 0.01 -0.06 0.34 -0.04 -0.21 -0.18 -0.06 -0.29 0.11 0.07 0.15 -0.03 -0.04 -0.03 0.11 0.17 0.28 -0.09 0.05 0.04 -0.06 -0.07 -0.01 0.00 -0.09 -0.02 0.05 -0.06 0.02 0.05 -0.01 -0.08 -0.03 0.05 -0.04 -0.15 0.10 0.09 -0.11 -0.11 -0.02 0.10 0.00 -0.11 -0.03 0.11 -0.06 0.05 -0.05 0.08 0.02 0.19 -0.05 0.05 0.08 -0.02 0.14 0.19 0.04 -0.00 0.09 -0.09 -0.01 0.09 -0.10 -0.03 -0.12 0.09 -0.23 -0.20 0.27 0.13 0.02 0.16 -0.07 -0.24 -0.17 0.27 0.35 -0.07 -0.21 0.33 -0.11 -0.03 -0.10 0.05 -0.03 -0.08 -0.00 -0.07 -0.03 0.05 -0.02 0.01 0.02 -0.02 -0.06 0.01 -0.00 -0.08 0.05 -0.03 -0.11 0.03 0.02 -0.08 -0.07 -0.04 -0.13 -0.09 -0.00 -0.08 0.03 0.09 -0.03 -0.09 -0.09 0.06 -0.01 0.00 0.12 -0.07 0.01 0.29 0.04 0.01 0.12 -0.06 -0.09 0.15 -0.24 0.13 0.13 0.04 0.21 0.34 -0.14 0.08 -0.02 0.11 0.17 0.24 0.30 -0.04 -0.09 -0.31 -0.13 0.28 0.20 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 -0.05 -0.06 0.01 -0.02 -0.04 0.01 -0.02 -0.00 0.00 -0.02 0.02 -0.02 -0.01 0.05 -0.00 -0.01 0.03 -0.00 -0.01 0.03 -0.01 0.02 0.06 -0.01 0.04 0.04 -0.01 -0.08 0.01 -0.01 0.11 -0.01 0.01 0.20 0.06 -0.01 0.08 -0.03 -0.01 0.14 -0.09 0.02 0.04 0.00 0.08 0.04 -0.03 -0.02 0.02 -0.03 0.04 0.05 0.05 0.05 0.31 0.58 -0.09 -0.44 -0.47 0.04 -0.02 -0.03 0.05 -0.06 -0.14 -0.05 0.12 0.21 -0.00 0.05 0.01 0.04 -0.06 -0.20 0.03 0.08 0.17 0.04 -0.05 -0.09 0.11 -0.15 -0.41 0.03 -0.17 -0.40 -0.00 0.17 0.37 0.03 0.02 -0.01 -0.11 -0.03 0.02 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0.000008857 0.000001312 -0.000006513 -0.000004237 0.000004309 0.000004553 -0.000000705 -0.000000430 0.000005356 -0.000005338 0.000007071 -0.000012057 0.000000631 -0.000002148 -0.000003395 0.000003281 0.000001828 0.000003419 -0.000001079 0.000003863 0.000000522 -0.000005862 -0.000001283 -0.000012619 0.000007977 0.000004447 0.000003098 -0.000003492 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6389,.8825,.7658;.7284,1.0609,.8916;1.3942,2.2185,.4327;.5991,3.2807,-.0997;-.7878,3.0802,-.2497;-1.3848,1.9015,.1716;-1.1184,-.0278,1.109;1.3329,.2665,1.322;-1.414,3.8633,-.6601;-2.4593,1.7889,.0564;1.1752,4.4811,-.4791;2.9165,2.1243,.3073;2.1893,5.1262,.3421;2.4577,4.4926,1.1875;3.0973,5.3406,-.231;1.7992,6.0728,.742;.4179,5.4159,-1.2859;-.0803,4.8983,-2.1085;-.3364,5.9724,-.7067;1.1108,6.1412,-1.7203;3.4924,1.2282,.8618;3.552,2.8681,-.3833; Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_H ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6389,.8825,.7658;.7284,1.0609,.8916;1.3942,2.2185,.4327;.5991,3.2807,-.0997;-.7878,3.0802,-.2497;-1.3848,1.9015,.1716;-1.1184,-.0278,1.109;1.3329,.2665,1.322;-1.414,3.8633,-.6601;-2.4593,1.7889,.0564;1.1752,4.4811,-.4791;2.9165,2.1243,.3073;2.1893,5.1262,.3421;2.4577,4.4926,1.1875;3.0973,5.3406,-.231;1.7992,6.0728,.742;.4179,5.4159,-1.2859;-.0803,4.8983,-2.1085;-.3364,5.9724,-.7067;1.1108,6.1412,-1.7203;3.4924,1.2282,.8618;3.552,2.8681,-.3833; NProcShared=64 Mem=60GB OldChk=Me_H-DZ.chk Chk=Me_H.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_H Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_H.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00401 0.00617 0.00770 0.01063 0.01510 0.01792 0.01987 0.02145 0.02458 0.02526 0.02798 0.02948 0.03090 0.05221 0.06083 0.06319 0.06401 0.06532 0.09088 0.11064 0.11207 0.11852 0.12455 0.12616 0.12786 0.13344 0.15627 0.16709 0.17416 0.17727 0.18519 0.18984 0.19331 0.20198 0.20812 0.23501 0.24032 0.24781 0.26748 0.28771 0.32072 0.32812 0.33828 0.34635 0.34908 0.35167 0.36144 0.36290 0.36565 0.36721 0.37095 0.38578 0.39478 0.39973 0.44630 0.48503 0.49304 0.50890 0.53709 -2.00011702e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.61339 2.63340 2.04716 2.66512 2.05162 2.69938 2.89012 2.66136 2.60969 2.61688 2.04451 2.05093 2.75081 2.73729 2.26518 2.25881 2.05735 2.06643 2.07505 2.06156 2.08009 2.06282 2.06301 2.11246 2.10763 2.14275 2.08421 2.05535 2.05863 2.03102 2.17387 2.07083 2.11271 2.09960 2.10932 2.10203 2.07108 2.11756 2.09201 2.07330 2.11570 2.08948 1.97533 2.07564 2.13485 2.07038 1.92983 1.94731 1.91431 1.89245 1.88377 1.89466 1.93224 1.96852 1.89349 1.90155 1.88016 1.88528 -0.00848 -3.10397 3.11954 0.02405 -0.03525 3.13367 3.11987 0.00561 0.07724 -2.86244 -3.10974 0.23377 -0.10213 3.05000 2.81953 -0.31153 -0.29161 2.77593 3.06677 -0.14887 0.06277 -3.12113 -3.08928 0.01001 -0.72791 2.91711 2.42439 -0.21377 0.00731 3.12186 -3.09271 0.02184 0.09658 2.20430 -1.97887 2.76495 -1.41052 0.68950 -0.81183 1.32395 -2.87147 2.79517 -1.35224 0.73553 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00008 -0.00005 0.00003 0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00012 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00011 0.00003 -0.00007 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00004 -0.00002 -0.00003 0.00006 0.00007 0.00005 0.00006 0.00012 0.00011 0.00013 0.00011 -0.00004 -0.00003 -0.00005 -0.00004 0.00033 -0.00002 0.00034 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00078 -0.00070 -0.00074 -0.00045 -0.00037 -0.00041 0.00004 0.00005 0.00005 -0.00032 -0.00031 -0.00030 0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00004 0.00003 0.00002 0.00000 -0.00000 0.00002 0.00004 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00011 0.00007 -0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00019 -0.00000 0.00008 0.00002 -0.00001 -0.00001 -0.00022 0.00007 0.00004 0.00009 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00005 0.00000 0.00003 -0.00007 -0.00004 -0.00004 -0.00001 0.00006 0.00015 0.00003 0.00012 -0.00011 -0.00019 -0.00021 -0.00029 -0.00023 -0.00026 -0.00013 -0.00017 0.00008 0.00004 0.00015 0.00012 -0.00016 0.00008 -0.00023 -0.00000 0.00001 -0.00002 0.00005 0.00002 -0.00012 -0.00011 -0.00002 -0.00035 -0.00034 -0.00025 0.00004 0.00000 0.00001 0.00032 0.00029 0.00030 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00007 0.00002 0.00009 -0.00000 0.00002 -0.00001 -0.00011 0.00010 -0.00004 0.00008 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00011 0.00001 0.00010 -0.00005 -0.00011 -0.00015 -0.00022 -0.00011 -0.00015 -0.00001 -0.00005 0.00004 0.00001 0.00010 0.00008 0.00017 0.00005 0.00011 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00090 -0.00081 -0.00076 -0.00080 -0.00071 -0.00066 0.00008 0.00005 0.00007 0.00001 -0.00002 -0.00000 2.61340 2.63341 2.04716 2.66513 2.05163 2.69938 2.89011 2.66136 2.60967 2.61689 2.04452 2.05093 2.75081 2.73729 2.26519 2.25882 2.05737 2.06643 2.07504 2.06157 2.08009 2.06283 2.06301 2.11246 2.10763 2.14275 2.08421 2.05535 2.05862 2.03098 2.17390 2.07084 2.11268 2.09962 2.10930 2.10203 2.07109 2.11756 2.09201 2.07330 2.11564 2.08950 1.97542 2.07564 2.13487 2.07036 1.92972 1.94741 1.91427 1.89253 1.88373 1.89467 1.93223 1.96851 1.89351 1.90153 1.88016 1.88528 -0.00847 -3.10394 3.11954 0.02407 -0.03527 3.13366 3.11986 0.00561 0.07726 -2.86233 -3.10973 0.23387 -0.10218 3.04989 2.81937 -0.31175 -0.29172 2.77578 3.06677 -0.14892 0.06281 -3.12112 -3.08917 0.01009 -0.72774 2.91716 2.42450 -0.21379 0.00731 3.12185 -3.09269 0.02185 0.09569 2.20349 -1.97963 2.76415 -1.41124 0.68883 -0.81176 1.32400 -2.87140 2.79517 -1.35226 0.73552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001368 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.930252e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3829 1.3935 1.0833 1.4103 1.0857 1.4285 1.5294 1.4083 1.381 1.3848 1.0819 1.0853 1.4557 1.4485 1.1987 1.1953 1.0887 1.0935 1.0981 1.0909 1.1007 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.2017 121.0352 120.7584 122.7704 119.4166 117.7626 117.9511 116.3688 124.5538 118.6496 121.0492 120.2984 120.8548 120.4377 118.6642 121.3274 119.8632 118.7913 121.2209 119.7186 113.1781 118.9255 122.3181 118.624 110.5711 111.5728 109.6818 108.4296 107.9321 108.5561 110.7092 112.7877 108.489 108.9506 107.7249 108.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.486 -177.8444 178.7366 1.3782 -2.0196 179.5462 178.7556 0.3214 4.4254 -164.0056 -178.1749 13.394 -5.8517 174.7521 161.5469 -17.8493 -16.7082 159.0492 175.7131 -8.5295 3.5966 -178.8274 -177.0025 0.5735 -41.7062 167.1379 138.9075 -12.2484 0.4188 178.8694 -177.1993 1.2513 5.5338 126.2969 -113.3809 158.4199 -80.817 39.5052 -46.5145 75.8566 -164.5232 160.1512 -77.4777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 22 22 22 1.00e+00 60 F 0.000000 1.384686 0.000000 2.455497 1.412068 0.000000 2.834339 2.434551 1.429587 0.000000 2.425593 2.771165 2.443201 1.409396 0.000000 1.395608 2.385506 2.809110 2.431416 1.386812 0.000000 1.084568 2.154847 3.437503 3.918829 3.408097 2.161431 0.000000 2.139332 1.087008 2.145920 3.412466 3.858042 3.373728 2.478062 0.000000 3.393998 3.853732 3.432937 2.169355 1.083374 2.131035 4.284592 4.940715 0.000000 2.153734 3.374799 3.895569 3.406491 2.134287 1.086559 2.491224 4.277835 2.430934 0.000000 4.217935 3.711636 2.449176 1.384454 2.422530 3.692065 5.302162 4.585998 2.668030 4.554644 0.000000 3.793842 2.501945 1.530367 2.621650 3.866005 4.309150 4.642687 2.643609 4.765803 5.392089 3.033965 0.000000 5.117427 4.354676 3.015840 2.475820 3.660566 4.816861 6.171982 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4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88476 0.23588 0.22102 0.18817 0.74798 0.52734 0.50773 0.46616 0.45470 0.17295 0.25518 0.35412 0.24601 0.01394 0.06665 0.02343 0.00550 0.01052 0.00621 0.01622 0.01837 1.10452 0.88463 0.23974 0.22068 0.16878 0.76562 0.53408 0.50961 0.42292 0.45863 0.18295 0.25710 0.31984 -0.02820 0.11047 -0.08587 0.04232 0.00466 0.01323 0.00741 0.01619 0.02108 1.10435 0.88489 0.24219 0.21196 0.18395 0.74382 0.55886 0.49817 0.46326 0.46995 0.21642 0.22288 0.36843 -0.10296 -0.00030 -0.51212 -0.17340 0.00576 0.00677 0.00873 0.01398 0.01715 1.10459 0.88476 0.23629 0.21224 0.16934 0.76792 0.53844 0.49921 0.43154 0.38367 0.12768 0.08362 0.29840 0.35656 0.75907 -0.03821 -0.13141 0.00872 0.01657 0.01516 0.03331 0.02739 1.10432 0.88475 0.22714 0.22678 0.19166 0.74741 0.51339 0.51499 0.47170 0.44613 0.18574 0.26477 0.38804 -0.38134 0.07124 -0.09668 0.00187 0.00466 0.00845 0.00714 0.01588 0.01752 1.10448 0.88466 0.23204 0.22699 0.17439 0.76259 0.52501 0.51531 0.43468 0.44228 0.26242 0.18995 0.30955 0.16277 0.11467 -0.08252 0.00451 0.00882 0.00608 0.01154 0.02074 0.01433 0.27221 0.49444 0.03376 -0.02900 0.00619 0.01174 0.00698 0.27330 0.48725 0.03397 -0.06932 0.00780 0.00982 0.00671 0.27342 0.48643 0.05099 -0.01308 0.00765 0.01039 0.00795 0.27267 0.49453 0.02459 -0.04706 0.01435 0.00457 0.00529 1.09524 0.89614 0.27132 0.24720 0.28318 0.83153 0.61764 0.57646 0.63888 0.67098 0.42242 0.33437 0.47453 -0.36394 -0.11721 -0.12013 -0.05877 0.00472 0.00586 0.00764 0.00653 0.00904 1.13279 0.85396 0.21099 0.14497 0.10131 0.66811 0.41588 0.29301 0.21855 0.46400 0.10915 0.22064 0.15145 0.10178 0.00361 -0.00469 0.03030 0.00389 0.01709 0.00654 0.01270 0.01875 1.10438 0.88492 0.20601 0.21818 0.21090 0.73852 0.50016 0.51844 0.50320 0.50494 0.25191 0.32571 0.28579 0.13548 0.00685 -0.00662 0.02163 0.00776 0.01590 0.01562 0.01451 0.01167 0.27310 0.47416 0.07152 0.02106 0.00484 0.00798 0.01001 0.27361 0.47557 0.03868 -0.02340 0.00995 0.00463 0.00630 0.27241 0.48290 0.06614 0.00378 0.00470 0.01082 0.00565 1.10435 0.88493 0.21651 0.20873 0.21235 0.73696 0.51662 0.50244 0.50704 0.49392 0.30472 0.27736 0.28907 0.12704 0.00065 -0.00497 0.00247 0.00966 0.01460 0.01664 0.00457 0.02028 0.27292 0.47698 0.05918 0.00737 0.00651 0.00581 0.00951 0.27172 0.47720 0.05362 -0.01342 0.00851 0.00607 0.00628 0.27291 0.48059 0.04420 -0.00320 0.00741 0.00829 0.00576 0.26343 0.55707 0.19703 -0.03351 0.00426 0.00630 0.00314 0.26490 0.54965 0.19619 -0.00570 0.00463 0.00509 0.00412 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H N B C H H H C H H H H H -0.527167 -0.170398 0.567248 -0.784867 0.184447 -0.325294 0.203672 0.250478 0.176254 0.231066 0.266374 -0.174776 -0.475836 0.137316 0.214658 0.153607 -0.445964 0.161717 0.190015 0.184045 0.002274 -0.018869 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.403970 -0.400530 -0.371428 -0.338850 -0.276853 -0.000252 0.039433 0.049687 0.054228 0.060101 1.094813 1.221813 1.289156 1.074949 1.460292 0.954519 0.146077 0.128341 0.124939 0.573553 3.898283134761D+02 -1.4037 2.3227 -0.3924 2.7422 -63.5652 -41.3213 -63.2588 0.5944 1.4295 -3.9625 -7.5168 14.7271 -7.2104 0.5944 1.4295 -3.9625 -162.5717 -431.7131 -17.3956 -26.4573 -182.4679 -3.3586 -44.5014 -187.1252 -22.6801 6.9243 -1088.2923 -3716.0761 -259.8222 -537.7219 -31.2181 -369.6885 11.3935 -31.0560 98.8485 -857.9263 -214.4229 -763.6551 44.4141 10.6259 -166.6445 0 -391.6180484 5.374E-9 3.703E-6 -5.5885269,10.9492548,-5.3607279,0.4419424,1.0627795,-2.9460417 C01 [X(C8H12B1N1)] -0.5522774 0.9138277 -0.1544014 -0.000002268 -0.000004860 -0.000001770 0.000004744 -0.000000278 -0.000002828 0.000007375 0.000007434 -0.000001123 -0.000000222 -0.000002196 0.000001894 0.000000903 0.000004939 -0.000002763 -0.000003035 -0.000003019 -0.000001482 -0.000000854 -0.000004781 -0.000003294 0.000002776 -0.000004757 -0.000003220 -0.000002203 0.000004409 -0.000000014 -0.000003127 -0.000000849 -0.000002021 0.000002787 0.000005397 0.000001862 -0.000004728 -0.000003311 -0.000000829 0.000003773 -0.000002134 -0.000004389 -0.000010706 -0.000006512 0.000005711 0.000003062 0.000002413 0.000001856 -0.000001673 0.000001626 0.000005609 0.000001166 0.000000077 0.000005855 -0.000003014 0.000000981 0.000001032 -0.000003039 0.000002422 0.000004779 0.000000630 0.000004980 0.000002623 0.000002889 -0.000003454 -0.000001717 0.000004766 0.000001472 -0.000005770 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6373,.8902,.7726;.7276,1.0709,.9029;1.3928,2.2241,.4375;.6,3.2812,-.1053;-.7838,3.0738,-.265;-1.3801,1.8997,.1635;-1.1165,-.0162,1.1223;1.3304,.2821,1.3425;-1.4084,3.8478,-.6907;-2.452,1.7828,.0406;1.1726,4.4807,-.4802;2.9133,2.1247,.306;2.1946,5.1172,.3379;2.4728,4.4742,1.1713;3.0942,5.3389,-.2429;1.8051,6.057,.7513;.4119,5.4216,-1.2764;-.0797,4.9145,-2.1079;-.3459,5.9623,-.6891;1.1013,6.1565,-1.6963;3.4868,1.2344,.8673;3.5433,2.8587,-.3963; Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_H ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6373,.8902,.7726;.7276,1.0709,.9029;1.3928,2.2241,.4375;.6,3.2812,-.1053;-.7838,3.0738,-.265;-1.3801,1.8997,.1635;-1.1165,-.0162,1.1223;1.3304,.2821,1.3425;-1.4084,3.8478,-.6907;-2.452,1.7828,.0406;1.1726,4.4807,-.4802;2.9133,2.1247,.306;2.1946,5.1172,.3379;2.4728,4.4742,1.1713;3.0942,5.3389,-.2429;1.8051,6.057,.7513;.4119,5.4216,-1.2764;-.0797,4.9145,-2.1079;-.3459,5.9623,-.6891;1.1013,6.1565,-1.6963;3.4868,1.2344,.8673;3.5433,2.8587,-.3963; Me_H 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 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3829 1.3935 1.0833 1.4103 1.0857 1.4285 1.5294 1.4083 1.381 1.3848 1.0819 1.0853 1.4557 1.4485 1.1987 1.1953 1.0887 1.0935 1.0981 1.0909 1.1007 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.2017 121.0352 120.7584 122.7704 119.4166 117.7626 117.9511 116.3688 124.5538 118.6496 121.0492 120.2984 120.8548 120.4377 118.6642 121.3274 119.8632 118.7913 121.2209 119.7186 113.1781 118.9255 122.3181 118.624 110.5711 111.5728 109.6818 108.4296 107.9321 108.5561 110.7092 112.7877 108.489 108.9506 107.7249 108.0185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -0.486 -177.8444 178.7366 1.3782 -2.0196 179.5462 178.7556 0.3214 4.4254 -164.0056 -178.1749 13.394 -5.8517 174.7521 161.5469 -17.8493 -16.7082 159.0492 175.7131 -8.5295 3.5966 -178.8274 -177.0025 0.5735 -41.7062 167.1379 138.9075 -12.2484 0.4188 178.8694 -177.1993 1.2513 5.5338 126.2969 -113.3809 158.4199 -80.817 39.5052 -46.5145 75.8566 -164.5232 160.1512 -77.4777 42.1425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00408 0.00628 0.00767 0.01089 0.01484 0.01779 0.02011 0.02129 0.02436 0.02721 0.02864 0.02947 0.03077 0.05197 0.06040 0.06203 0.06264 0.06382 0.08801 0.10823 0.11045 0.11720 0.12302 0.12384 0.12571 0.13132 0.15186 0.16588 0.17284 0.17584 0.18312 0.18877 0.19290 0.20062 0.20669 0.23212 0.23474 0.24388 0.26187 0.28234 0.31690 0.32412 0.33365 0.34255 0.34449 0.34627 0.35451 0.35803 0.36056 0.36163 0.36498 0.37911 0.38867 0.39133 0.43891 0.47556 0.48639 0.49712 0.53100 Angle between quadratic step and forces= 74.64 degrees. 1 2 0.00024919 0.00000008 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.61339 2.63340 2.04716 2.66512 2.05162 2.69938 2.89012 2.66136 2.60969 2.61688 2.04451 2.05093 2.75081 2.73729 2.26518 2.25881 2.05735 2.06643 2.07505 2.06156 2.08009 2.06282 2.06301 2.11246 2.10763 2.14275 2.08421 2.05535 2.05863 2.03102 2.17387 2.07083 2.11271 2.09960 2.10932 2.10203 2.07108 2.11756 2.09201 2.07330 2.11570 2.08948 1.97533 2.07564 2.13485 2.07038 1.92983 1.94731 1.91431 1.89245 1.88377 1.89466 1.93224 1.96852 1.89349 1.90155 1.88016 1.88528 -0.00848 -3.10397 3.11954 0.02405 -0.03525 3.13367 3.11987 0.00561 0.07724 -2.86244 -3.10974 0.23377 -0.10213 3.05000 2.81953 -0.31153 -0.29161 2.77593 3.06677 -0.14887 0.06277 -3.12113 -3.08928 0.01001 -0.72791 2.91711 2.42439 -0.21377 0.00731 3.12186 -3.09271 0.02184 0.09658 2.20430 -1.97887 2.76495 -1.41052 0.68950 -0.81183 1.32395 -2.87147 2.79517 -1.35224 0.73553 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00003 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00007 0.00002 0.00009 -0.00000 0.00002 -0.00002 -0.00013 0.00010 -0.00003 0.00007 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00008 0.00000 0.00007 -0.00003 -0.00009 -0.00011 -0.00017 -0.00009 -0.00013 -0.00002 -0.00006 0.00002 -0.00001 0.00009 0.00005 0.00017 0.00006 0.00010 -0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00083 -0.00075 -0.00070 -0.00074 -0.00067 -0.00061 0.00008 0.00005 0.00007 0.00002 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00003 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00007 0.00002 0.00009 -0.00000 0.00002 -0.00002 -0.00013 0.00010 -0.00003 0.00007 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00008 0.00000 0.00007 -0.00003 -0.00009 -0.00011 -0.00017 -0.00009 -0.00013 -0.00002 -0.00006 0.00002 -0.00001 0.00009 0.00005 0.00017 0.00006 0.00010 -0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00083 -0.00075 -0.00070 -0.00074 -0.00067 -0.00061 0.00008 0.00005 0.00007 0.00002 -0.00000 0.00002 2.61341 2.63342 2.04717 2.66513 2.05163 2.69939 2.89012 2.66136 2.60969 2.61690 2.04452 2.05094 2.75081 2.73729 2.26520 2.25883 2.05738 2.06643 2.07505 2.06157 2.08009 2.06283 2.06301 2.11246 2.10763 2.14275 2.08421 2.05535 2.05862 2.03098 2.17391 2.07084 2.11268 2.09961 2.10930 2.10203 2.07109 2.11756 2.09201 2.07330 2.11563 2.08950 1.97542 2.07564 2.13488 2.07035 1.92970 1.94741 1.91428 1.89252 1.88374 1.89467 1.93223 1.96852 1.89351 1.90153 1.88015 1.88528 -0.00848 -3.10395 3.11954 0.02407 -0.03526 3.13367 3.11987 0.00561 0.07725 -2.86236 -3.10973 0.23384 -0.10216 3.04990 2.81942 -0.31170 -0.29170 2.77580 3.06675 -0.14893 0.06280 -3.12114 -3.08919 0.01006 -0.72774 2.91717 2.42449 -0.21378 0.00731 3.12185 -3.09268 0.02186 0.09576 2.20354 -1.97957 2.76421 -1.41119 0.68888 -0.81175 1.32400 -2.87140 2.79519 -1.35224 0.73554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001295 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.895923e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3829 1.3935 1.0833 1.4103 1.0857 1.4285 1.5294 1.4083 1.381 1.3848 1.0819 1.0853 1.4557 1.4485 1.1987 1.1953 1.0887 1.0935 1.0981 1.0909 1.1007 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.2017 121.0352 120.7584 122.7704 119.4166 117.7626 117.9511 116.3688 124.5538 118.6496 121.0492 120.2984 120.8548 120.4377 118.6642 121.3274 119.8632 118.7913 121.2209 119.7186 113.1781 118.9255 122.3181 118.624 110.5711 111.5728 109.6818 108.4296 107.9321 108.5561 110.7092 112.7877 108.489 108.9506 107.7249 108.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.486 -177.8444 178.7366 1.3782 -2.0196 179.5462 178.7556 0.3214 4.4254 -164.0056 -178.1749 13.394 -5.8517 174.7521 161.5469 -17.8493 -16.7082 159.0492 175.7131 -8.5295 3.5966 -178.8274 -177.0025 0.5735 -41.7062 167.1379 138.9075 -12.2484 0.4188 178.8694 -177.1993 1.2513 5.5338 126.2969 -113.3809 158.4199 -80.817 39.5052 -46.5145 75.8566 -164.5232 160.1512 -77.4777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.382947 0.000000 2.452131 1.410320 0.000000 2.831690 2.432695 1.428451 0.000000 2.422039 2.767635 2.439859 1.408329 0.000000 1.393537 2.382431 2.805208 2.429294 1.384794 0.000000 1.083309 2.151952 3.432927 3.914900 3.403467 2.158613 0.000000 2.136841 1.085671 2.143391 3.409330 3.853157 3.369428 2.474860 0.000000 3.388733 3.848821 3.428723 2.167421 1.081907 2.127321 4.278191 4.934446 0.000000 2.150809 3.370536 3.890393 3.403164 2.131482 1.085303 2.487994 4.272408 2.426552 0.000000 4.211485 3.706382 2.445918 1.380989 2.419283 3.686695 5.294339 4.579769 2.665826 4.548372 0.000000 3.787917 2.498800 1.529384 2.618715 3.859394 4.301603 4.635687 2.641018 4.758108 5.382753 3.032882 0.000000 5.106469 4.340930 3.003764 2.471860 3.661922 4.812590 6.158797 5.013328 3.956203 5.726947 1.455667 3.077712 0.000000 4.762031 3.834122 2.601522 2.561329 3.824840 4.742222 5.748908 4.348332 4.350139 5.725068 2.101887 2.542260 1.088702 0.000000 5.894563 5.012893 3.613763 3.236334 4.491045 5.657909 6.947737 5.585233 4.764179 6.594436 2.117844 3.265695 1.093506 1.770241 0.000000 5.715021 5.103425 3.867713 3.145014 4.078554 5.270114 6.749624 5.824371 4.157784 6.074312 2.097953 4.109601 1.098069 1.768382 1.779253 0.000000 5.082690 4.876291 3.758181 2.447173 2.822262 4.205799 6.136840 5.840954 2.476658 4.814378 1.448512 4.430639 2.424245 3.337122 2.875676 2.540978 0.000000 4.980300 4.948712 3.985642 2.672110 2.698182 3.992366 5.985097 5.945748 2.216235 4.477907 2.099033 4.750524 3.345981 4.178776 3.705620 3.610100 1.090933 0.000000 5.286627 5.254824 4.273951 2.902466 2.952173 4.278032 6.294320 6.261136 2.366518 4.736773 2.131877 5.132228 2.867633 3.690622 3.524466 2.590516 1.100734 1.783730 0.000000 6.070646 5.723556 4.483511 3.324201 3.886577 5.266560 7.139081 6.617772 3.555329 5.896850 2.071868 4.852603 2.532522 3.596423 2.598526 2.548744 1.091599 1.762621 1.773851 0.000000 4.139502 2.764257 2.355681 3.670011 4.785765 4.962318 4.777008 2.404702 5.763768 6.021146 4.208297 1.198682 4.126296 3.408429 4.270116 5.108709 5.619984 5.925832 6.282200 6.040750 0.000000 4.766389 3.579389 2.392162 2.987651 4.334401 5.047022 5.682015 3.815586 5.058131 6.106754 2.873691 1.195308 2.731118 2.492694 2.525218 3.816724 4.141144 4.503564 4.984418 4.304557 2.058734 0.000000 2.1865641 1.1792837 0.8096496 1 -391.618048364 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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=2236676230. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.39D-14 1.45D-09 XBig12= 7.42D+01 4.21D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.39D-14 1.45D-09 XBig12= 6.78D+00 3.06D-01. 66 vectors produced by pass 2 Test12= 1.39D-14 1.45D-09 XBig12= 1.81D-01 7.31D-02. 66 vectors produced by pass 3 Test12= 1.39D-14 1.45D-09 XBig12= 1.79D-03 5.84D-03. 66 vectors produced by pass 4 Test12= 1.39D-14 1.45D-09 XBig12= 1.67D-05 4.87D-04. 66 vectors produced by pass 5 Test12= 1.39D-14 1.45D-09 XBig12= 1.14D-07 3.32D-05. 64 vectors produced by pass 6 Test12= 1.39D-14 1.45D-09 XBig12= 7.00D-10 3.60D-06. 21 vectors produced by pass 7 Test12= 1.39D-14 1.45D-09 XBig12= 3.73D-12 1.59D-07. 3 vectors produced by pass 8 Test12= 1.39D-14 1.45D-09 XBig12= 2.01D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 484 with 69 vectors. Isotropic polarizability for W= 0.000000 140.07 Bohr**3. 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0.21099 0.14497 0.10131 0.66811 0.41588 0.29301 0.21855 0.46400 0.10915 0.22064 0.15145 0.10178 0.00361 -0.00469 0.03030 0.00389 0.01709 0.00654 0.01270 0.01875 1.10438 0.88492 0.20601 0.21818 0.21090 0.73852 0.50016 0.51844 0.50320 0.50494 0.25191 0.32571 0.28579 0.13548 0.00685 -0.00662 0.02163 0.00776 0.01590 0.01562 0.01451 0.01167 0.27310 0.47416 0.07152 0.02106 0.00484 0.00798 0.01001 0.27361 0.47557 0.03868 -0.02340 0.00995 0.00463 0.00630 0.27241 0.48290 0.06614 0.00378 0.00470 0.01082 0.00565 1.10435 0.88493 0.21651 0.20873 0.21235 0.73696 0.51662 0.50244 0.50704 0.49392 0.30472 0.27736 0.28907 0.12704 0.00065 -0.00497 0.00247 0.00966 0.01460 0.01664 0.00457 0.02028 0.27292 0.47698 0.05918 0.00737 0.00651 0.00581 0.00951 0.27172 0.47720 0.05362 -0.01342 0.00851 0.00607 0.00628 0.27291 0.48059 0.04420 -0.00320 0.00741 0.00829 0.00576 0.26343 0.55707 0.19703 -0.03351 0.00426 0.00630 0.00314 0.26490 0.54965 0.19619 -0.00570 0.00463 0.00509 0.00412 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H N B C H H H C H H H H H -0.527167 -0.170398 0.567248 -0.784867 0.184447 -0.325294 0.203672 0.250478 0.176254 0.231066 0.266374 -0.174776 -0.475836 0.137316 0.214658 0.153607 -0.445964 0.161717 0.190015 0.184045 0.002274 -0.018869 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 C C C C C C N B C C -0.323495 0.080080 0.567248 -0.784867 0.360701 -0.094228 0.266374 -0.191371 0.029746 0.089813 0.00000 163.442 9.561 160.581 5.417 -26.711 96.180 149.110 7.580 142.039 4.477 -21.133 98.209 -15.4438 -3.4339 -1.8595 -0.0002 0.0004 0.0005 79.3380 113.7603 161.9246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.3168 113.6295 161.9178 200.6218 222.9705 271.3839 294.4328 328.4452 375.2337 392.1065 452.7594 484.0885 528.5159 559.0489 587.7141 721.0528 756.0491 782.1623 840.7793 869.2013 879.3083 984.3501 987.8834 1013.5245 1017.2498 1079.1178 1082.3931 1120.7892 1134.4300 1156.4713 1183.5462 1190.1717 1199.4411 1250.8355 1291.4033 1310.2014 1349.2133 1404.8280 1437.9258 1464.2728 1485.8721 1488.8756 1500.4533 1505.0333 1518.7717 1545.6337 1615.1661 1662.3910 2553.6672 2628.6171 2986.0013 3009.1332 3083.0853 3096.7967 3140.6215 3150.7668 3181.1218 3187.1590 3212.6785 3224.9678 2.6229 2.7799 2.3232 1.7844 1.8088 1.2969 1.9694 2.4599 2.3623 1.3825 3.0585 3.2070 3.5449 2.7826 5.4519 4.2042 2.0160 1.7354 3.7188 1.4635 1.5649 2.3992 1.5025 1.3945 1.3516 2.0189 1.5424 1.8796 1.3429 1.4313 1.6404 1.3943 1.2821 1.9277 2.1489 2.2589 4.2752 2.3959 1.2087 1.3177 1.3173 1.2859 1.1855 1.1068 1.3480 1.7575 5.5208 5.6189 1.0576 1.1241 1.0534 1.0460 1.0937 1.0816 1.1043 1.0997 1.0869 1.0906 1.0959 1.0934 0.0097 0.0211 0.0359 0.0423 0.0530 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found in file. 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0.21099 0.14497 0.10131 0.66811 0.41588 0.29301 0.21855 0.46400 0.10915 0.22064 0.15145 0.10178 0.00361 -0.00469 0.03030 0.00389 0.01709 0.00654 0.01270 0.01875 1.10438 0.88492 0.20601 0.21818 0.21090 0.73852 0.50016 0.51844 0.50320 0.50494 0.25191 0.32571 0.28579 0.13548 0.00685 -0.00662 0.02163 0.00776 0.01590 0.01562 0.01451 0.01167 0.27310 0.47416 0.07152 0.02106 0.00484 0.00798 0.01001 0.27361 0.47557 0.03868 -0.02340 0.00995 0.00463 0.00630 0.27241 0.48290 0.06614 0.00378 0.00470 0.01082 0.00565 1.10435 0.88493 0.21651 0.20873 0.21235 0.73696 0.51662 0.50244 0.50704 0.49392 0.30472 0.27736 0.28907 0.12704 0.00065 -0.00497 0.00247 0.00966 0.01460 0.01664 0.00457 0.02028 0.27292 0.47698 0.05918 0.00737 0.00651 0.00581 0.00951 0.27172 0.47720 0.05362 -0.01342 0.00851 0.00607 0.00628 0.27291 0.48059 0.04420 -0.00320 0.00741 0.00829 0.00576 0.26343 0.55707 0.19703 -0.03351 0.00426 0.00630 0.00314 0.26490 0.54965 0.19619 -0.00570 0.00463 0.00509 0.00412 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H N B C H H H C H H H H H -0.527167 -0.170398 0.567248 -0.784867 0.184447 -0.325294 0.203672 0.250478 0.176254 0.231066 0.266374 -0.174776 -0.475836 0.137316 0.214658 0.153607 -0.445964 0.161717 0.190015 0.184045 0.002274 -0.018869 0.00000 alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.403970 -0.400530 -0.371428 -0.338850 -0.276853 -0.000252 0.039433 0.049687 0.054228 0.060101 1.094813 1.221813 1.289156 1.074949 1.460292 0.954519 0.146077 0.128341 0.124939 0.573553 3.898283134579D+02 -1.4037 2.3227 -0.3924 2.7422 -63.5652 -41.3213 -63.2588 0.5944 1.4295 -3.9625 -7.5168 14.7271 -7.2104 0.5944 1.4295 -3.9625 -162.5717 -431.7131 -17.3956 -26.4573 -182.4679 -3.3586 -44.5014 -187.1252 -22.6801 6.9243 -1088.2923 -3716.0763 -259.8222 -537.7219 -31.2181 -369.6885 11.3935 -31.0560 98.8485 -857.9263 -214.4229 -763.6551 44.4141 10.6259 -166.6445 GINC-IRENE3557 ZOUBRITL 2021-03-23T00:00:00.000 0 Me_H-NBO 0 1 Version=ES64L-G16RevC.01 HF=-391.6180484 RMSD=2.177e-09 Dipole=-0.5522771,0.9138274,-0.1544013 Quadrupole=-5.5885251,10.9492518,-5.3607267,0.4419426,1.0627797,-2.9460408 PG=C01 [X(C8H12B1N1)] 0 -0.6372623408 0.8901696323 0.7726357885 0 0.7276271982 1.0708847089 0.9028703324 0 1.3928117531 2.224117428 0.4374823229 0 0.6000166565 3.2811667629 -0.1052825637 0 -0.7837775119 3.0737878715 -0.264965323 0 -1.3800633317 1.89967001 0.1634561934 0 -1.1165254909 -0.0162337212 1.1223464621 0 1.3304015664 0.2821471255 1.3424574308 0 -1.4084495338 3.8477603797 -0.690729632 0 -2.4520391987 1.7827702839 0.0406335358 0 1.1725841666 4.4806537169 -0.4801549502 0 2.9132843769 2.1247305835 0.3059520857 0 2.1945952566 5.1171837314 0.3379453048 0 2.4727902928 4.4742407023 1.1713144936 0 3.0941509872 5.3388857579 -0.2429180144 0 1.805126259 6.0569626993 0.7513264937 0 0.4118969387 5.4216453982 -1.2764444089 0 -0.0797305941 4.9145080689 -2.107858259 0 -0.3459208938 5.9623373953 -0.6890954801 0 1.101285822 6.156538442 -1.6962822463 0 3.4868168005 1.2343734777 0.8673458877 0 3.5432886411 2.858669955 -0.3963227739