Gaussian 16 GINC-IRENE3271 ZOUBRITL Me_Me-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) 144.92469999999997 0 1 AuxInfo=1/0/N:21,25,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28nC3C3C3C3C3C3HHHHNBCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;/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;3.7776,2.7735,-.9643;3.085,3.1359,-1.6949;4.3741,3.5857,-.6047;4.4114,2.0351,-1.4091;3.7514,1.1419,1.3697;3.6587,.118,1.0731;4.7856,1.4155,1.3887;3.3305,1.2702,2.3451; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Me.log NProcShared=64 Mem=60GB Chk=Me_Me-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_Me-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 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 25 25 25 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 25 14 15 16 18 19 20 22 23 24 26 27 28 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 1.65 1.65 1.0883 1.0939 1.0999 1.0916 1.102 1.0923 1.07 1.07 1.07 1.07 1.07 1.07 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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 12 12 12 22 22 23 12 12 12 26 26 27 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 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 25 25 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 118.5109 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 122.028 118.3692 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 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 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 3 3 3 25 25 25 3 3 3 21 21 21 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 12 12 12 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 21 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 25 21 25 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 -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 139.5797 -34.1587 -28.4633 157.7983 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 -8.7029 111.2971 -128.7029 164.9784 -75.0216 44.9784 79.7938 -160.2062 -40.2062 -94.119 25.881 145.881 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|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 19 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00081 0.00299 0.00762 0.01080 0.01353 0.01685 0.01752 0.01976 0.02103 0.02144 0.02178 0.02234 0.02241 0.02246 0.02618 0.03643 0.04790 0.05581 0.06097 0.06925 0.07227 0.07401 0.07583 0.07728 0.13171 0.13871 0.14469 0.15260 0.15919 0.15992 0.15996 0.16002 0.16004 0.16010 0.16016 0.16044 0.16080 0.16113 0.16331 0.16537 0.20650 0.21551 0.21628 0.22043 0.22573 0.23445 0.23660 0.25568 0.26197 0.27154 0.29266 0.33458 0.33688 0.34376 0.34549 0.34665 0.35221 0.35377 0.35430 0.35556 0.35792 0.36769 0.36912 0.37101 0.37205 0.37290 0.38070 0.38199 0.39218 0.40987 0.42529 0.44332 0.46398 0.46816 0.47408 0.48402 0.55355 -8.12702098e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.62849 2.62695 2.05049 2.65363 2.05437 2.68607 2.96204 2.65200 2.64845 2.62825 2.04816 2.05291 2.74823 2.73524 2.98870 2.99521 2.06008 2.07009 2.08196 2.06427 2.08510 2.06703 2.06301 2.07681 2.07420 2.07889 2.07060 2.06726 2.06980 2.10586 2.10752 2.14261 2.07030 2.06926 2.05183 2.03058 2.18846 2.08582 2.09133 2.10601 2.10869 2.10011 2.07405 2.10487 2.09812 2.07985 2.07500 2.07176 1.95671 2.13975 2.09841 2.04033 1.93273 1.93176 1.93856 1.88987 1.87869 1.89043 1.92782 1.97718 1.89530 1.89788 1.88331 1.87957 2.00496 1.90850 1.91306 1.88058 1.91272 1.83622 1.88880 1.94603 2.00791 1.84133 1.87103 1.89983 -0.02707 -3.11953 3.11041 0.01794 -0.02438 -3.13783 3.12134 0.00788 0.07594 -2.90684 -3.11476 0.18565 -0.07422 3.07438 2.89264 -0.24194 2.44643 -0.58787 -0.52233 2.72655 0.02673 3.14021 -3.12194 -0.00846 -0.90501 2.89288 2.24367 -0.24162 0.02406 3.13781 -3.08983 0.02391 0.38599 2.48206 -1.70050 2.91168 -1.27544 0.82518 -0.83224 1.30168 -2.89424 2.92400 -1.22527 0.86200 -0.07863 2.03781 -2.24085 2.95903 -1.20771 0.79681 1.65439 -2.61123 -0.43710 -1.38587 0.63170 2.80582 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 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 -0.00001 0.00000 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 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00001 -0.00000 0.00001 -0.00004 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00005 0.00005 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00010 0.00004 0.00005 -0.00004 0.00002 0.00001 -0.00003 0.00005 -0.00003 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00006 0.00022 -0.00016 0.00005 -0.00005 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00000 -0.00001 -0.00004 -0.00005 -0.00010 0.00002 -0.00007 0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00054 0.00022 0.00053 0.00021 -0.00000 -0.00000 0.00001 0.00001 -0.00084 -0.00084 -0.00080 -0.00054 -0.00054 -0.00050 -0.00003 -0.00003 -0.00003 -0.00035 -0.00035 -0.00035 0.00063 0.00082 0.00086 0.00051 0.00071 0.00075 -0.00002 -0.00004 -0.00003 0.00010 0.00008 0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00005 0.00001 -0.00004 0.00001 0.00004 0.00004 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00009 0.00000 -0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00005 -0.00002 0.00004 -0.00001 0.00005 -0.00007 -0.00001 -0.00000 -0.00003 0.00006 0.00003 0.00002 0.00004 -0.00004 -0.00002 -0.00004 0.00002 0.00002 0.00008 -0.00002 0.00001 -0.00004 -0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00004 -0.00006 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00004 -0.00001 -0.00000 -0.00001 0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00006 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00005 0.00005 0.00001 0.00005 -0.00006 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00010 -0.00001 0.00006 -0.00007 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00026 -0.00017 0.00005 -0.00007 -0.00000 0.00008 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00008 -0.00000 0.00007 -0.00001 0.00004 -0.00011 -0.00006 -0.00010 -0.00002 -0.00001 0.00008 0.00002 0.00003 -0.00003 -0.00002 0.00051 0.00023 0.00056 0.00028 -0.00002 0.00001 -0.00002 0.00000 -0.00081 -0.00081 -0.00079 -0.00058 -0.00058 -0.00056 -0.00006 -0.00007 -0.00006 -0.00033 -0.00034 -0.00033 0.00058 0.00081 0.00086 0.00050 0.00073 0.00078 -0.00004 0.00000 -0.00004 0.00005 0.00009 0.00005 2.62849 2.62696 2.05049 2.65364 2.05437 2.68608 2.96204 2.65200 2.64838 2.62825 2.04816 2.05291 2.74823 2.73524 2.98873 2.99523 2.06008 2.07009 2.08195 2.06428 2.08510 2.06703 2.06303 2.07679 2.07423 2.07890 2.07061 2.06728 2.06979 2.10585 2.10753 2.14262 2.07029 2.06926 2.05181 2.03053 2.18851 2.08583 2.09138 2.10594 2.10869 2.10011 2.07406 2.10487 2.09814 2.07984 2.07510 2.07175 1.95677 2.13967 2.09843 2.04037 1.93274 1.93178 1.93854 1.88986 1.87868 1.89045 1.92782 1.97717 1.89530 1.89787 1.88331 1.87958 2.00491 1.90877 1.91288 1.88064 1.91265 1.83622 1.88888 1.94601 2.00788 1.84134 1.87101 1.89983 -0.02707 -3.11953 3.11039 0.01794 -0.02437 -3.13785 3.12136 0.00788 0.07594 -2.90676 -3.11476 0.18572 -0.07424 3.07442 2.89253 -0.24200 2.44633 -0.58789 -0.52233 2.72663 0.02675 3.14024 -3.12196 -0.00848 -0.90451 2.89311 2.24423 -0.24133 0.02404 3.13782 -3.08986 0.02392 0.38518 2.48125 -1.70129 2.91110 -1.27602 0.82462 -0.83229 1.30161 -2.89430 2.92368 -1.22561 0.86167 -0.07804 2.03863 -2.23999 2.95953 -1.20698 0.79759 1.65435 -2.61122 -0.43714 -1.38582 0.63179 2.80587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001286 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.297782e-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 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 25 25 25 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 25 14 15 16 18 19 20 22 23 24 26 27 28 1.3909 1.3901 1.0851 1.4042 1.0871 1.4214 1.5674 1.4034 1.4015 1.3908 1.0838 1.0864 1.4543 1.4474 1.5816 1.585 1.0901 1.0954 1.1017 1.0924 1.1034 1.0938 1.0917 1.099 1.0976 1.1001 1.0957 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 12 12 12 22 22 23 12 12 12 26 26 27 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 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 25 25 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 118.5908 120.6567 120.752 122.7623 118.6197 118.5599 117.5613 116.3434 125.3895 119.5089 119.8246 120.6653 120.8188 120.3275 118.8346 120.6003 120.2135 119.1669 118.8887 118.703 112.1113 122.5984 120.2301 116.9023 110.7373 110.6819 111.0716 108.2814 107.6409 108.3136 110.4557 113.2841 108.5927 108.7405 107.9058 107.6913 114.876 109.3492 109.61 107.7494 109.5908 105.2077 108.2204 111.4993 115.0448 105.5007 107.2022 108.8523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 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 3 3 3 25 25 25 3 3 3 21 21 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 12 12 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 21 25 25 25 25 25 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 25 21 25 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 -1.5511 -178.7361 178.2132 1.0282 -1.3966 -179.7845 178.8393 0.4515 4.351 -166.5496 -178.4624 10.637 -4.2528 176.1491 165.7358 -13.8623 140.1703 -33.6827 -29.927 156.22 1.5316 179.9208 -178.8737 -0.4845 -51.8535 165.7498 128.5531 -13.8436 1.3785 179.783 -177.0343 1.3702 22.1158 142.2117 -97.4316 166.8269 -73.0772 47.2795 -47.6837 74.5806 -165.8278 167.5331 -70.2026 49.3889 -4.5051 116.7582 -128.3913 169.54 -69.1968 45.6537 94.7893 -149.6123 -25.0441 -79.4047 36.1936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 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-0.00190 -0.00223 0.00114 0.00373 -0.00118 -0.00237 0.00156 -0.01294 -0.00170 -0.01679 -0.00232 -0.00417 -0.00355 -0.00013 0.00034 -0.00144 0.00116 -0.00789 -0.00193 -0.00730 -0.00392 -0.00392 -0.04439 0.03475 -0.00810 0.03779 -0.01958 0.07138 0.01136 0.07401 -0.00036 0.00001 -0.05029 0.03731 -0.01025 0.03907 -0.02980 0.18670 -0.00560 0.28707 -0.39537 -0.45664 -0.00279 0.00272 -0.00077 0.00143 -0.00068 0.00230 0.00137 0.00223 0.00246 0.00325 0.00233 0.00047 -0.00010 -0.00031 0.00024 -0.00145 -0.00056 -0.00195 -0.00081 0.00185 -0.00654 0.00113 -0.00028 0.00169 -0.00106 0.00332 0.00073 0.00307 0.00237 0.00073 -0.01771 0.07190 -0.01628 0.00167 0.00227 -0.04169 -0.00574 -0.05327 -0.01136 -0.04489 -0.02530 0.07819 -0.02391 0.00023 0.00174 -0.10762 -0.00649 -0.16656 -0.37868 -0.49028 -0.00157 0.00002 -0.00011 0.00077 -0.00053 -0.00014 -0.00020 -0.00182 -0.00139 -0.00152 0.00473 -0.00283 0.00068 -0.00165 0.00085 0.00025 0.00002 0.00231 -0.00155 -0.00109 -0.00482 0.00026 -0.00001 0.00059 -0.00024 -0.00140 -0.00043 -0.00221 0.00087 -0.00035 -0.10585 -0.05409 0.01550 -0.00856 0.00198 -0.02524 -0.01000 -0.02557 -0.00751 0.02519 -0.11524 -0.05965 0.00915 0.02433 -0.00692 -0.04965 0.08968 -0.12386 -0.30557 -0.18329 -0.00583 0.00139 -0.00020 0.00015 -0.00027 -0.00093 -0.00129 -0.00037 0.00189 0.00444 0.00422 -0.00050 0.00011 -0.00103 0.00061 0.00011 0.00031 0.00026 0.00110 0.00136 -0.00079 0.00160 -0.00026 0.00010 -0.00019 -0.00064 -0.00134 -0.00056 -0.00048 -0.00020 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ 1.99652 0.67336 0.74964 0.71462 0.60950 0.48536 0.19007 0.26806 0.41010 0.00340 0.00619 0.00397 0.00982 0.01094 1.99660 0.68092 0.75421 0.71712 0.56989 0.52361 0.22341 0.28192 0.39247 0.00303 0.00739 0.00461 0.01005 0.01209 1.99696 0.66678 0.78360 0.69502 0.60017 0.53782 0.12884 0.19882 0.36223 0.00363 0.00480 0.00520 0.00723 0.00914 1.99653 0.68614 0.75900 0.69073 0.57358 0.40199 0.13901 0.13071 0.33942 0.00530 0.01020 0.00852 0.01948 0.01611 1.99650 0.67256 0.73708 0.72516 0.61720 0.48129 0.20095 0.24970 0.44042 0.00294 0.00532 0.00426 0.00970 0.01058 1.99654 0.68116 0.74366 0.72621 0.58166 0.50677 0.27728 0.21482 0.37588 0.00515 0.00353 0.00659 0.01223 0.00870 0.53276 0.33437 0.00295 0.00594 0.00325 0.53334 0.34103 0.00374 0.00512 0.00330 0.53198 0.33817 0.00366 0.00534 0.00358 0.53363 0.32720 0.00746 0.00203 0.00247 1.99709 0.74708 0.87030 0.79001 0.87141 0.82463 0.46924 0.36701 0.48912 0.00587 0.00710 0.00924 0.00657 0.01009 1.99634 0.55391 0.62647 0.27334 0.48679 0.34678 0.13734 0.10546 0.12065 0.01030 0.01437 0.00738 0.01122 0.00894 1.99637 0.65853 0.68953 0.71045 0.68482 0.56203 0.27610 0.31882 0.27399 0.00455 0.01138 0.01358 0.00661 0.01032 0.52896 0.32306 0.00271 0.00417 0.00449 0.52929 0.32589 0.00497 0.00275 0.00298 0.52832 0.34223 0.00278 0.00477 0.00319 1.99633 0.65689 0.70703 0.68937 0.69638 0.55645 0.30521 0.27749 0.28947 0.00617 0.01058 0.01195 0.00288 0.01478 0.52844 0.31758 0.00318 0.00290 0.00487 0.52742 0.34837 0.00435 0.00328 0.00315 0.52954 0.32402 0.00379 0.00413 0.00292 1.99665 0.64335 0.70917 0.69301 0.72314 0.62706 0.36552 0.35941 0.36039 0.00266 0.00605 0.00521 0.00050 0.00756 0.51948 0.34010 0.00438 0.00318 0.00461 0.51547 0.35163 0.00434 0.00472 0.00341 0.51748 0.35196 0.00420 0.00464 0.00338 1.99664 0.64184 0.70916 0.70258 0.71281 0.63817 0.36636 0.38087 0.35086 0.00560 0.00413 0.00391 0.00547 0.00272 0.51361 0.33926 0.00290 0.00617 0.00341 0.51879 0.34783 0.00615 0.00331 0.00260 0.52150 0.34713 0.00342 0.00260 0.00589 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 23 24 25 26 27 28 C C C C C C H H H H N B C H H H C H H H C H H H C H H H -0.131560 -0.177324 -0.000251 0.223283 -0.153663 -0.140181 0.120731 0.113481 0.117265 0.127208 -0.464771 0.300716 -0.217087 0.136611 0.134113 0.118711 -0.220986 0.143032 0.113440 0.135597 -0.499686 0.128263 0.120423 0.118344 -0.521136 0.134655 0.121322 0.119451 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.378260 -0.373756 -0.350352 -0.318872 -0.265295 0.034033 0.082963 0.119434 0.166573 0.189953 1.227467 1.373340 1.318651 1.119234 1.490130 1.113051 1.394398 1.192502 0.925478 0.988305 4.669267024524D+02 -0.2482 1.5857 -0.1371 1.6108 -70.8152 -57.4665 -75.4719 1.5280 1.6917 -2.5590 -2.8973 10.4514 -7.5540 1.5280 1.6917 -2.5590 -286.3659 -523.9489 -22.1453 -75.5213 -198.4728 -2.9427 -96.6768 -210.8001 -19.1453 9.0423 -2157.1240 -4165.5186 -403.9406 -775.4030 -44.0946 -659.2165 63.7868 -51.1468 128.9927 -1089.5440 -447.6901 -845.8400 68.5676 10.7030 -266.2227 0 -470.1776724 8.236E-9 5.083E-6 -2.1540777,7.7703266,-5.6162489,1.1360606,1.2577523,-1.9025566 C01 [X(C10H16B1N1)] -0.0976565 0.6238559 -0.0539452 -0.000004330 -0.000000617 -0.000001232 0.000004516 -0.000000804 -0.000000371 0.000002878 0.000012582 -0.000007290 -0.000012174 -0.000002859 0.000004185 0.000012028 0.000006018 -0.000002051 -0.000001485 -0.000001629 0.000002202 0.000000487 -0.000000255 -0.000001013 -0.000002433 -0.000000724 -0.000000363 -0.000000417 0.000004978 -0.000002932 -0.000000149 0.000002644 -0.000002083 0.000003557 -0.000003883 -0.000007680 -0.000000137 -0.000013421 0.000005006 0.000000732 -0.000001165 0.000009353 0.000001077 0.000002300 -0.000000258 0.000001265 -0.000003622 -0.000001748 0.000000679 0.000000551 0.000002019 -0.000003573 -0.000001019 0.000002641 -0.000001415 -0.000000947 0.000000277 0.000000007 -0.000000234 0.000000607 0.000000491 -0.000000014 0.000001850 -0.000004492 0.000018657 0.000014069 -0.000003565 0.000001676 -0.000004719 0.000004032 0.000001113 -0.000008590 0.000003736 -0.000009385 -0.000002675 -0.000001177 -0.000000665 -0.000009561 0.000000775 -0.000006104 0.000005285 0.000004389 0.000000798 0.000000426 -0.000005301 -0.000003973 0.000004646 144.92469999999997 AuxInfo=1/0/N:21,25,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28nC3C3C3C3C3C3HHHHNBCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;/rC:-.6685,.917,.7743;.7107,1.0691,.8711;1.385,2.2057,.3964;.5969,3.2709,-.1181;-.7945,3.1164,-.2165;-1.4137,1.9472,.2123;-1.1513,.0114,1.1267;1.2961,.2552,1.2915;-1.4082,3.9205,-.6056;-2.4929,1.8576,.1269;1.215,4.4596,-.5293;2.9439,2.0916,.2801;2.1258,5.1306,.3846;2.5112,4.4321,1.1275;2.9755,5.557,-.1597;1.6166,5.945,.9244;.4554,5.3978,-1.3281;-.0496,4.8806,-2.1471;-.2959,5.9581,-.7459;1.147,6.1241,-1.7647;3.7551,2.7043,-.9314;3.1411,3.1453,-1.719;4.4328,3.4849,-.5583;4.4102,1.9362,-1.3622;3.7599,1.218,1.3209;3.9044,.216,.8903;4.7681,1.6176,1.4774;3.2772,1.0857,2.2936; Gaussian 16 GINC-IRENE3271 ZOUBRITL Me_Me-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 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:21,25,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28nC3C3C3C3C3C3HHHHNBCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;/rC:-.6685,.917,.7743;.7107,1.0691,.8711;1.385,2.2057,.3964;.5969,3.2709,-.1181;-.7945,3.1164,-.2165;-1.4137,1.9472,.2123;-1.1513,.0114,1.1267;1.2961,.2552,1.2915;-1.4082,3.9205,-.6056;-2.4929,1.8576,.1269;1.215,4.4596,-.5293;2.9439,2.0916,.2801;2.1258,5.1306,.3846;2.5112,4.4321,1.1275;2.9755,5.557,-.1597;1.6166,5.945,.9244;.4554,5.3978,-1.3281;-.0496,4.8806,-2.1471;-.2959,5.9581,-.7459;1.147,6.1241,-1.7647;3.7551,2.7043,-.9314;3.1411,3.1453,-1.719;4.4328,3.4849,-.5583;4.4102,1.9362,-1.3622;3.7599,1.218,1.3209;3.9044,.216,.8903;4.7681,1.6176,1.4774;3.2772,1.0857,2.2936; Me_Me-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 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 25 25 25 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 25 14 15 16 18 19 20 22 23 24 26 27 28 1.3909 1.3901 1.0851 1.4042 1.0871 1.4214 1.5674 1.4034 1.4015 1.3908 1.0838 1.0864 1.4543 1.4474 1.5816 1.585 1.0901 1.0954 1.1017 1.0924 1.1034 1.0938 1.0917 1.099 1.0976 1.1001 1.0957 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 12 12 12 22 22 23 12 12 12 26 26 27 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 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 25 25 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 118.5908 120.6567 120.752 122.7623 118.6197 118.5599 117.5613 116.3434 125.3895 119.5089 119.8246 120.6653 120.8188 120.3275 118.8346 120.6003 120.2135 119.1669 118.8887 118.703 112.1113 122.5984 120.2301 116.9023 110.7373 110.6819 111.0716 108.2814 107.6409 108.3136 110.4557 113.2841 108.5927 108.7405 107.9058 107.6913 114.876 109.3492 109.61 107.7494 109.5908 105.2077 108.2204 111.4993 115.0448 105.5007 107.2022 108.8523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 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 3 3 3 25 25 25 3 3 3 21 21 21 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 12 12 12 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 21 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 25 21 25 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 -1.5511 -178.7361 178.2132 1.0282 -1.3966 -179.7845 178.8393 0.4515 4.351 -166.5496 -178.4624 10.637 -4.2528 176.1491 165.7358 -13.8623 140.1703 -33.6827 -29.927 156.22 1.5316 179.9208 -178.8737 -0.4845 -51.8535 165.7498 128.5531 -13.8436 1.3785 179.783 -177.0343 1.3702 22.1158 142.2117 -97.4316 166.8269 -73.0772 47.2795 -47.6837 74.5806 -165.8278 167.5331 -70.2026 49.3889 -4.5051 116.7582 -128.3913 169.54 -69.1968 45.6537 94.7893 -149.6123 -25.0441 -79.4047 36.1936 160.7619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00073 0.00272 0.00502 0.00633 0.00917 0.01305 0.01629 0.01699 0.01810 0.02130 0.02185 0.02504 0.02727 0.02907 0.03090 0.03662 0.04227 0.04369 0.05233 0.05425 0.06321 0.06356 0.06451 0.06486 0.10035 0.10686 0.10997 0.11027 0.11134 0.11308 0.11619 0.12014 0.12439 0.12885 0.12979 0.13509 0.15194 0.16455 0.16823 0.17402 0.17666 0.17764 0.18963 0.19245 0.19693 0.20671 0.22042 0.23653 0.25967 0.26460 0.27932 0.28665 0.31691 0.32098 0.33434 0.33634 0.33786 0.34000 0.34306 0.34395 0.34778 0.34879 0.35141 0.35314 0.36241 0.36412 0.36721 0.36973 0.37116 0.39198 0.39627 0.40794 0.46445 0.48136 0.49934 0.52804 0.54706 Angle between quadratic step and forces= 81.27 degrees. 1 2 0.00046113 0.00000017 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.62849 2.62695 2.05049 2.65363 2.05437 2.68607 2.96204 2.65200 2.64845 2.62825 2.04816 2.05291 2.74823 2.73524 2.98870 2.99521 2.06008 2.07009 2.08196 2.06427 2.08510 2.06703 2.06301 2.07681 2.07420 2.07889 2.07060 2.06726 2.06980 2.10586 2.10752 2.14261 2.07030 2.06926 2.05183 2.03058 2.18846 2.08582 2.09133 2.10601 2.10869 2.10011 2.07405 2.10487 2.09812 2.07985 2.07500 2.07176 1.95671 2.13975 2.09841 2.04033 1.93273 1.93176 1.93856 1.88987 1.87869 1.89043 1.92782 1.97718 1.89530 1.89788 1.88331 1.87957 2.00496 1.90850 1.91306 1.88058 1.91272 1.83622 1.88880 1.94603 2.00791 1.84133 1.87103 1.89983 -0.02707 -3.11953 3.11041 0.01794 -0.02438 -3.13783 3.12134 0.00788 0.07594 -2.90684 -3.11476 0.18565 -0.07422 3.07438 2.89264 -0.24194 2.44643 -0.58787 -0.52233 2.72655 0.02673 3.14021 -3.12194 -0.00846 -0.90501 2.89288 2.24367 -0.24162 0.02406 3.13781 -3.08983 0.02391 0.38599 2.48206 -1.70050 2.91168 -1.27544 0.82518 -0.83224 1.30168 -2.89424 2.92400 -1.22527 0.86200 -0.07863 2.03781 -2.24085 2.95903 -1.20771 0.79681 1.65439 -2.61123 -0.43710 -1.38587 0.63170 2.80582 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 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 -0.00001 0.00000 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 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 -0.00006 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00004 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00005 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00006 0.00006 0.00001 0.00004 -0.00005 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00010 -0.00000 0.00005 -0.00010 0.00001 0.00008 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00005 0.00033 -0.00022 0.00006 -0.00009 -0.00002 0.00016 -0.00001 -0.00008 0.00001 -0.00006 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00007 0.00001 0.00007 -0.00002 0.00001 -0.00010 -0.00006 -0.00016 -0.00007 -0.00008 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00060 0.00035 0.00064 0.00038 -0.00002 0.00001 -0.00002 0.00001 -0.00087 -0.00087 -0.00084 -0.00064 -0.00064 -0.00062 -0.00014 -0.00015 -0.00014 -0.00040 -0.00041 -0.00040 0.00075 0.00104 0.00108 0.00066 0.00096 0.00099 -0.00006 0.00004 -0.00004 0.00003 0.00013 0.00004 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00006 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00004 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00005 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00006 0.00006 0.00001 0.00004 -0.00005 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00010 -0.00000 0.00005 -0.00010 0.00001 0.00008 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00005 0.00033 -0.00022 0.00006 -0.00009 -0.00002 0.00016 -0.00001 -0.00008 0.00001 -0.00006 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00007 0.00001 0.00007 -0.00002 0.00001 -0.00010 -0.00006 -0.00016 -0.00007 -0.00008 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00060 0.00035 0.00064 0.00038 -0.00002 0.00001 -0.00002 0.00001 -0.00087 -0.00087 -0.00084 -0.00064 -0.00064 -0.00062 -0.00014 -0.00015 -0.00014 -0.00040 -0.00041 -0.00040 0.00075 0.00104 0.00108 0.00066 0.00096 0.00099 -0.00006 0.00004 -0.00004 0.00003 0.00013 0.00004 2.62849 2.62696 2.05049 2.65364 2.05437 2.68608 2.96203 2.65200 2.64839 2.62825 2.04816 2.05291 2.74824 2.73524 2.98874 2.99523 2.06008 2.07009 2.08194 2.06428 2.08510 2.06702 2.06303 2.07679 2.07425 2.07889 2.07062 2.06729 2.06979 2.10585 2.10754 2.14262 2.07028 2.06926 2.05181 2.03052 2.18852 2.08583 2.09138 2.10596 2.10869 2.10011 2.07405 2.10488 2.09814 2.07983 2.07510 2.07176 1.95676 2.13964 2.09843 2.04041 1.93273 1.93178 1.93854 1.88986 1.87868 1.89046 1.92782 1.97717 1.89530 1.89787 1.88331 1.87958 2.00492 1.90883 1.91284 1.88065 1.91263 1.83620 1.88896 1.94602 2.00783 1.84134 1.87097 1.89982 -0.02708 -3.11954 3.11039 0.01793 -0.02437 -3.13785 3.12135 0.00787 0.07595 -2.90676 -3.11474 0.18572 -0.07425 3.07440 2.89253 -0.24201 2.44628 -0.58794 -0.52241 2.72656 0.02676 3.14024 -3.12195 -0.00847 -0.90441 2.89323 2.24432 -0.24123 0.02404 3.13781 -3.08985 0.02392 0.38513 2.48119 -1.70134 2.91104 -1.27608 0.82457 -0.83238 1.30153 -2.89438 2.92360 -1.22568 0.86160 -0.07788 2.03886 -2.23977 2.95969 -1.20675 0.79780 1.65433 -2.61119 -0.43715 -1.38584 0.63183 2.80587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001629 0.000461 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.162996e-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 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 25 25 25 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 25 14 15 16 18 19 20 22 23 24 26 27 28 1.3909 1.3901 1.0851 1.4042 1.0871 1.4214 1.5674 1.4034 1.4015 1.3908 1.0838 1.0864 1.4543 1.4474 1.5816 1.585 1.0901 1.0954 1.1017 1.0924 1.1034 1.0938 1.0917 1.099 1.0976 1.1001 1.0957 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 12 12 12 22 22 23 12 12 12 26 26 27 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 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 25 25 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 118.5908 120.6567 120.752 122.7623 118.6197 118.5599 117.5613 116.3434 125.3895 119.5089 119.8246 120.6653 120.8188 120.3275 118.8346 120.6003 120.2135 119.1669 118.8887 118.703 112.1113 122.5984 120.2301 116.9023 110.7373 110.6819 111.0716 108.2814 107.6409 108.3136 110.4557 113.2841 108.5927 108.7405 107.9058 107.6913 114.876 109.3492 109.61 107.7494 109.5908 105.2077 108.2204 111.4993 115.0448 105.5007 107.2022 108.8523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 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 3 3 3 25 25 25 3 3 3 21 21 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 12 12 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 21 25 25 25 25 25 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 25 21 25 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 -1.5511 -178.7361 178.2132 1.0282 -1.3966 -179.7845 178.8393 0.4515 4.351 -166.5496 -178.4624 10.637 -4.2528 176.1491 165.7358 -13.8623 140.1703 -33.6827 -29.927 156.22 1.5316 179.9208 -178.8737 -0.4845 -51.8535 165.7498 128.5531 -13.8436 1.3785 179.783 -177.0343 1.3702 22.1158 142.2117 -97.4316 166.8269 -73.0772 47.2795 -47.6837 74.5806 -165.8278 167.5331 -70.2026 49.3889 -4.5051 116.7582 -128.3913 169.54 -69.1968 45.6537 94.7893 -149.6123 -25.0441 -79.4047 36.1936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.390935 0.000000 2.453686 1.404242 0.000000 2.817594 2.416480 1.421406 0.000000 2.415611 2.764007 2.440278 1.403381 0.000000 1.390125 2.391187 2.816561 2.429769 1.390810 0.000000 1.085073 2.156668 3.432400 3.902635 3.401897 2.156937 0.000000 2.136617 1.087126 2.147880 3.401474 3.851075 3.371961 2.465080 0.000000 3.387143 3.847197 3.427325 2.163388 1.083837 2.136130 4.283507 4.934232 0.000000 2.152327 3.382115 3.902811 3.406536 2.141779 1.086353 2.491645 4.275608 2.443071 0.000000 4.218731 3.702872 2.442562 1.401497 2.437197 3.711077 5.303685 4.582461 2.679105 4.577067 0.000000 3.830649 2.526307 1.567444 2.656663 3.908002 4.360498 4.670685 2.666524 4.803204 5.444050 3.041739 0.000000 5.070993 4.328398 3.017293 2.459373 3.598047 4.763557 6.123476 5.027937 3.864428 5.666674 1.454298 3.148960 0.000000 4.753089 3.823280 2.599983 2.562103 3.803251 4.734669 5.740844 4.353128 4.315925 5.715819 2.103839 2.526545 1.090149 0.000000 5.973349 5.131536 3.750981 3.299305 4.491338 5.695047 7.031298 5.747547 4.700416 6.608397 2.107198 3.493288 1.095445 1.771334 0.000000 5.524994 4.959596 3.783469 3.045842 3.887887 5.066779 6.550603 5.710569 3.948294 5.850728 2.116813 4.126171 1.101724 1.769230 1.781079 0.000000 5.075555 4.862006 3.745305 2.451073 2.828881 4.215791 6.133623 5.832213 2.485464 4.831396 1.447429 4.439584 2.407218 3.344970 2.782356 2.592621 0.000000 4.962702 4.920890 3.960097 2.669469 2.719319 4.004059 5.970043 5.918506 2.268073 4.503274 2.096059 4.757202 3.347239 4.181134 3.682194 3.652863 1.092366 0.000000 5.278590 5.246955 4.267435 2.900425 2.933293 4.272626 6.293065 6.261675 2.325682 4.733161 2.138956 5.147761 2.797727 3.703820 3.347663 2.539286 1.103388 1.784716 0.000000 6.071010 5.717583 4.481146 3.339852 3.900324 5.283197 7.142007 6.618600 3.567720 5.918620 2.073909 4.865300 2.562051 3.617795 2.498211 2.735623 1.093826 1.767610 1.774107 0.000000 5.066841 3.897665 2.762116 3.310116 4.623824 5.347658 5.963326 4.121407 5.314654 6.393356 3.113714 1.581552 3.205237 2.961745 3.056292 4.303369 4.277856 4.548582 5.199284 4.380796 0.000000 5.069056 4.114160 2.905451 3.008580 4.212718 5.090273 6.028650 4.562832 4.747305 6.066913 2.617758 2.268414 3.065494 3.186741 2.876620 4.141196 3.526906 3.657123 4.546613 3.584898 1.091699 0.000000 5.864592 4.661900 3.440466 3.866961 5.251344 6.094176 6.788739 4.867338 5.857413 7.147223 3.362319 2.204739 2.986554 2.726080 2.564330 4.022522 4.480064 4.956168 5.339701 4.383697 1.099001 1.769498 0.000000 5.603306 4.407507 3.509599 4.227378 5.458433 6.032946 6.389861 4.423233 6.193917 7.062361 4.155869 2.207100 4.298182 4.004337 4.076095 5.394722 5.255889 5.401427 6.221232 5.324411 1.097619 1.788892 1.745116 0.000000 4.472224 3.085868 2.733269 4.036072 5.168187 5.341051 5.061066 2.645423 6.142069 6.397916 4.517578 1.584998 4.342338 3.453620 4.651220 5.205320 5.950430 6.320913 6.571955 6.357502 2.698516 3.652174 3.020388 2.852585 0.000000 4.627818 3.305799 3.248167 4.614017 5.631797 5.633708 5.065416 2.639268 6.647235 6.648612 5.220851 2.193817 5.251004 4.446707 5.521888 6.168987 6.608184 6.827788 7.300167 7.039757 3.087544 3.996545 3.614349 2.878997 1.100102 0.000000 5.526515 4.139001 3.600016 4.762136 6.004829 6.318497 6.143527 3.734358 6.912998 7.389479 4.972833 2.232886 4.529638 3.624601 4.627292 5.381803 6.384352 6.855231 7.030488 6.628106 2.830104 3.898471 2.782658 2.879686 1.095714 1.747884 0.000000 4.231481 2.934408 2.904198 4.216084 5.196421 5.203667 4.704002 2.370344 6.196360 6.211686 4.858542 2.275294 4.618641 3.625649 5.108990 5.314610 6.298687 6.722253 6.763632 6.811234 3.639927 4.512370 3.901887 3.920649 1.093948 1.766006 1.780998 0.000000 1.0277179 0.9636319 0.5518919 1 -470.177672447 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 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=1030820055. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 7.26D+01 3.84D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 5.27D+00 4.43D-01. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 9.60D-02 5.61D-02. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 9.03D-04 4.21D-03. 84 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 5.24D-06 2.31D-04. 84 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 2.06D-08 1.39D-05. 64 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 8.91D-11 7.67D-07. 8 vectors produced by pass 7 Test12= 1.03D-14 1.15D-09 XBig12= 3.64D-13 5.55D-08. 3 vectors produced by pass 8 Test12= 1.03D-14 1.15D-09 XBig12= 1.36D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 579 with 87 vectors. Isotropic polarizability for W= 0.000000 141.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.378260 -0.373756 -0.350352 -0.318872 -0.265295 0.034033 0.082963 0.119434 0.166573 0.189953 1.227467 1.373340 1.318650 1.119234 1.490130 1.113051 1.394398 1.192502 0.925478 0.988305 4.669267025136D+02 PT17804.200S 2021-03-23T23:16:54.000 -10.29205 -10.28495 -10.28238 -10.26612 -10.25287 -10.24828 -6.83629 -1.04148 -0.93774 -0.84204 -0.83762 -0.80902 -0.79389 -0.75933 -0.74448 -0.68625 -0.66130 -0.61030 -0.55949 -0.55596 -0.55085 -0.53044 -0.51001 -0.50366 -0.49214 -0.48403 -0.48131 -0.46663 -0.45671 -0.45386 -0.44760 -0.44381 -0.43956 -0.42099 -0.37826 -0.37376 -0.35035 -0.31887 -0.26530 0.03403 0.08296 0.11943 0.16657 0.18995 0.19455 0.21819 0.22412 0.23230 0.23935 0.24070 0.24859 0.25435 0.25785 0.25958 0.27138 0.27653 0.28197 0.29236 0.29506 0.30298 0.32594 0.35352 0.37026 0.38002 0.39473 0.42244 0.43906 0.45341 0.47568 0.55300 0.57281 0.57754 0.58851 0.59603 0.61495 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0.00077 -0.00053 -0.00014 -0.00020 -0.00182 -0.00139 -0.00152 0.00473 -0.00283 0.00068 -0.00165 0.00085 0.00025 0.00002 0.00231 -0.00155 -0.00109 -0.00482 0.00026 -0.00001 0.00059 -0.00024 -0.00140 -0.00043 -0.00221 0.00087 -0.00035 -0.10585 -0.05409 0.01550 -0.00856 0.00198 -0.02524 -0.01000 -0.02557 -0.00751 0.02519 -0.11524 -0.05965 0.00915 0.02433 -0.00692 -0.04965 0.08968 -0.12386 -0.30557 -0.18329 -0.00583 0.00139 -0.00020 0.00015 -0.00027 -0.00093 -0.00129 -0.00037 0.00189 0.00444 0.00422 -0.00050 0.00011 -0.00103 0.00061 0.00011 0.00031 0.00026 0.00110 0.00136 -0.00079 0.00160 -0.00026 0.00010 -0.00019 -0.00064 -0.00134 -0.00056 -0.00048 -0.00020 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ 1.99652 0.67336 0.74964 0.71462 0.60950 0.48536 0.19007 0.26806 0.41010 0.00340 0.00619 0.00397 0.00982 0.01094 1.99660 0.68092 0.75421 0.71712 0.56989 0.52361 0.22341 0.28192 0.39247 0.00303 0.00739 0.00461 0.01005 0.01209 1.99696 0.66678 0.78360 0.69502 0.60017 0.53782 0.12884 0.19882 0.36223 0.00363 0.00480 0.00520 0.00723 0.00914 1.99653 0.68614 0.75900 0.69073 0.57358 0.40199 0.13901 0.13071 0.33942 0.00530 0.01020 0.00852 0.01948 0.01611 1.99650 0.67256 0.73708 0.72516 0.61720 0.48129 0.20095 0.24970 0.44042 0.00294 0.00532 0.00426 0.00970 0.01058 1.99654 0.68116 0.74366 0.72621 0.58166 0.50677 0.27728 0.21482 0.37588 0.00515 0.00353 0.00659 0.01223 0.00870 0.53276 0.33437 0.00295 0.00594 0.00325 0.53334 0.34103 0.00374 0.00512 0.00330 0.53198 0.33817 0.00366 0.00534 0.00358 0.53363 0.32720 0.00746 0.00203 0.00247 1.99709 0.74708 0.87030 0.79001 0.87141 0.82463 0.46924 0.36701 0.48912 0.00587 0.00710 0.00924 0.00657 0.01009 1.99634 0.55391 0.62647 0.27334 0.48679 0.34678 0.13734 0.10546 0.12065 0.01030 0.01437 0.00738 0.01122 0.00894 1.99637 0.65853 0.68953 0.71045 0.68482 0.56203 0.27610 0.31882 0.27399 0.00455 0.01138 0.01358 0.00661 0.01032 0.52896 0.32306 0.00271 0.00417 0.00449 0.52929 0.32589 0.00497 0.00275 0.00298 0.52832 0.34223 0.00278 0.00477 0.00319 1.99633 0.65689 0.70703 0.68937 0.69638 0.55645 0.30521 0.27749 0.28947 0.00617 0.01058 0.01195 0.00288 0.01478 0.52844 0.31758 0.00318 0.00290 0.00487 0.52742 0.34837 0.00435 0.00328 0.00315 0.52954 0.32402 0.00379 0.00413 0.00292 1.99665 0.64335 0.70917 0.69301 0.72314 0.62706 0.36552 0.35941 0.36039 0.00266 0.00605 0.00521 0.00050 0.00756 0.51948 0.34010 0.00438 0.00318 0.00461 0.51547 0.35163 0.00434 0.00472 0.00341 0.51748 0.35196 0.00420 0.00464 0.00338 1.99664 0.64184 0.70916 0.70258 0.71281 0.63817 0.36636 0.38087 0.35086 0.00560 0.00413 0.00391 0.00547 0.00272 0.51361 0.33926 0.00290 0.00617 0.00341 0.51879 0.34783 0.00615 0.00331 0.00260 0.52150 0.34713 0.00342 0.00260 0.00589 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 23 24 25 26 27 28 C C C C C C H H H H N B C H H H C H H H C H H H C H H H -0.131560 -0.177324 -0.000251 0.223283 -0.153663 -0.140181 0.120731 0.113481 0.117264 0.127208 -0.464771 0.300716 -0.217087 0.136611 0.134113 0.118711 -0.220986 0.143032 0.113440 0.135597 -0.499686 0.128263 0.120423 0.118344 -0.521136 0.134655 0.121322 0.119451 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 25 C C C C C C N B C C C C -0.010829 -0.063844 -0.000251 0.223283 -0.036398 -0.012973 -0.464771 0.300716 0.172348 0.171082 -0.132656 -0.145708 -0.00000 172.315 6.636 157.013 3.540 -29.600 94.962 158.384 6.838 147.609 3.642 -24.805 98.872 -10.4792 -4.0207 -0.0005 -0.0002 0.0003 15.4487 50.9235 68.0636 101.8796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.8988 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-0.000005305 -0.000003975 0.000004655 144.92469999999997 AuxInfo=1/0/N:21,25,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28nC3C3C3C3C3C3HHHHNBCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;/rC:-.6685,.917,.7743;.7107,1.0691,.8711;1.385,2.2057,.3964;.5969,3.2709,-.1181;-.7945,3.1164,-.2165;-1.4137,1.9472,.2123;-1.1513,.0114,1.1267;1.2961,.2552,1.2915;-1.4082,3.9205,-.6056;-2.4929,1.8576,.1269;1.215,4.4596,-.5293;2.9439,2.0916,.2801;2.1258,5.1306,.3846;2.5112,4.4321,1.1275;2.9755,5.557,-.1597;1.6166,5.945,.9244;.4554,5.3978,-1.3281;-.0496,4.8806,-2.1471;-.2959,5.9581,-.7459;1.147,6.1241,-1.7647;3.7551,2.7043,-.9314;3.1411,3.1453,-1.719;4.4328,3.4849,-.5583;4.4102,1.9362,-1.3622;3.7599,1.218,1.3209;3.9044,.216,.8903;4.7681,1.6176,1.4774;3.2772,1.0857,2.2936; Gaussian 16 GINC-IRENE3271 ZOUBRITL Me_Me 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 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:21,25,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28nC3C3C3C3C3C3HHHHNBCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;/rC:-.6685,.917,.7743;.7107,1.0691,.8711;1.385,2.2057,.3964;.5969,3.2709,-.1181;-.7945,3.1164,-.2165;-1.4137,1.9472,.2123;-1.1513,.0114,1.1267;1.2961,.2552,1.2915;-1.4082,3.9205,-.6056;-2.4929,1.8576,.1269;1.215,4.4596,-.5293;2.9439,2.0916,.2801;2.1258,5.1306,.3846;2.5112,4.4321,1.1275;2.9755,5.557,-.1597;1.6166,5.945,.9244;.4554,5.3978,-1.3281;-.0496,4.8806,-2.1471;-.2959,5.9581,-.7459;1.147,6.1241,-1.7647;3.7551,2.7043,-.9314;3.1411,3.1453,-1.719;4.4328,3.4849,-.5583;4.4102,1.9362,-1.3622;3.7599,1.218,1.3209;3.9044,.216,.8903;4.7681,1.6176,1.4774;3.2772,1.0857,2.2936; NProcShared=64 Mem=60GB OldChk=Me_Me-DZ.chk Chk=Me_Me.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_Me Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Me.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00078 0.00287 0.00504 0.00771 0.00972 0.01331 0.01641 0.01708 0.01813 0.02143 0.02186 0.02504 0.02728 0.02914 0.03173 0.03733 0.04226 0.04417 0.05254 0.05478 0.06323 0.06356 0.06448 0.06489 0.10080 0.10715 0.11020 0.11098 0.11156 0.11392 0.11839 0.12118 0.12448 0.12919 0.13033 0.13522 0.15253 0.16446 0.16882 0.17556 0.17721 0.18154 0.18967 0.19234 0.19740 0.20799 0.22581 0.23687 0.25942 0.26535 0.28523 0.29285 0.31712 0.32090 0.33432 0.33639 0.33749 0.33979 0.34295 0.34366 0.34752 0.34878 0.35122 0.35466 0.36133 0.36411 0.36741 0.37062 0.37160 0.39208 0.40529 0.41004 0.46589 0.48134 0.49793 0.52022 0.57584 -4.74349296e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.62571 2.62298 2.04810 2.64932 2.05195 2.68305 2.96152 2.65000 2.64093 2.62478 2.04538 2.05050 2.74732 2.73448 2.98211 2.98699 2.05778 2.06762 2.07980 2.06203 2.08303 2.06431 2.06174 2.07532 2.07310 2.07809 2.06922 2.06540 2.06993 2.10557 2.10767 2.14148 2.07013 2.07060 2.05403 2.02917 2.18630 2.08338 2.09265 2.10713 2.10932 2.10075 2.07281 2.10516 2.09790 2.07980 2.07876 2.07445 1.95976 2.13357 2.09879 2.04605 1.93575 1.93255 1.93318 1.89078 1.87800 1.89186 1.92977 1.97313 1.89448 1.89943 1.88295 1.88143 2.00549 1.91077 1.91084 1.88199 1.91077 1.83622 1.88675 1.94744 2.00781 1.84033 1.87111 1.90130 -0.02487 -3.11809 3.11087 0.01765 -0.02735 -3.14125 3.12010 0.00620 0.07833 -2.89567 -3.11164 0.19754 -0.08026 3.06762 2.87708 -0.25823 2.41302 -0.62079 -0.54666 2.70272 0.03204 -3.13613 -3.11589 -0.00088 -0.87060 2.91059 2.27736 -0.22463 0.02327 3.13745 -3.09216 0.02203 0.36201 2.46173 -1.72208 2.90322 -1.28025 0.81913 -0.84238 1.29211 -2.90458 2.89797 -1.25073 0.83577 -0.07345 2.04692 -2.23171 2.96344 -1.19938 0.80518 1.65969 -2.60758 -0.43034 -1.37940 0.63652 2.81375 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-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 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00006 0.00002 0.00005 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00009 -0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 2.62571 2.62298 2.04810 2.64932 2.05195 2.68306 2.96151 2.65000 2.64093 2.62478 2.04538 2.05050 2.74732 2.73448 2.98211 2.98699 2.05778 2.06762 2.07979 2.06203 2.08303 2.06431 2.06174 2.07532 2.07310 2.07809 2.06922 2.06540 2.06993 2.10557 2.10767 2.14148 2.07013 2.07059 2.05403 2.02917 2.18630 2.08338 2.09265 2.10713 2.10932 2.10075 2.07281 2.10516 2.09790 2.07980 2.07877 2.07446 1.95977 2.13357 2.09879 2.04605 1.93574 1.93255 1.93317 1.89078 1.87800 1.89186 1.92977 1.97313 1.89448 1.89943 1.88295 1.88143 2.00549 1.91078 1.91083 1.88200 1.91076 1.83622 1.88675 1.94745 2.00780 1.84033 1.87111 1.90130 -0.02487 -3.11809 3.11087 0.01765 -0.02735 -3.14125 3.12010 0.00620 0.07833 -2.89566 -3.11164 0.19755 -0.08026 3.06761 2.87707 -0.25824 2.41303 -0.62077 -0.54665 2.70274 0.03205 -3.13613 -3.11588 -0.00087 -0.87054 2.91061 2.27742 -0.22462 0.02327 3.13745 -3.09216 0.02203 0.36191 2.46163 -1.72217 2.90316 -1.28031 0.81907 -0.84237 1.29212 -2.90458 2.89794 -1.25076 0.83573 -0.07337 2.04702 -2.23162 2.96352 -1.19928 0.80527 1.65968 -2.60759 -0.43036 -1.37940 0.63652 2.81375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000184 0.000040 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.235416e-11 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 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 25 25 25 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 25 14 15 16 18 19 20 22 23 24 26 27 28 1.3895 1.388 1.0838 1.402 1.0858 1.4198 1.5672 1.4023 1.3975 1.389 1.0824 1.0851 1.4538 1.447 1.5781 1.5806 1.0889 1.0941 1.1006 1.0912 1.1023 1.0924 1.091 1.0982 1.097 1.0997 1.095 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 12 12 12 22 22 23 12 12 12 26 26 27 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 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 25 25 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 118.5981 120.6403 120.7607 122.6977 118.6095 118.6364 117.6871 116.2628 125.2656 119.3691 119.9002 120.7298 120.8553 120.3641 118.7635 120.6166 120.2007 119.164 119.104 118.8574 112.2859 122.2444 120.2519 117.2301 110.91 110.7267 110.7628 108.3338 107.6016 108.3955 110.5675 113.0518 108.5456 108.8292 107.8852 107.7978 114.9062 109.4792 109.4833 107.8301 109.4789 105.2077 108.103 111.5804 115.0388 105.4429 107.2068 108.9364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 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 3 3 3 25 25 25 3 3 3 21 21 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 12 12 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 21 25 25 25 25 25 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 25 21 25 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 -1.4249 -178.6535 178.2398 1.0113 -1.5668 -179.9803 178.7688 0.3554 4.4881 -165.9097 -178.2841 11.3182 -4.5986 175.7614 164.8446 -14.7954 138.256 -35.5684 -31.3214 154.8542 1.8359 -179.6872 -178.5272 -0.0503 -49.8817 166.7647 130.4833 -12.8703 1.3332 179.7629 -177.1677 1.262 20.7416 141.0466 -98.668 166.3422 -73.3528 46.9326 -48.2646 74.0327 -166.4202 166.0414 -71.6613 47.8858 -4.2084 117.2797 -127.8677 169.7927 -68.7192 46.1334 95.0933 -149.4033 -24.6569 -79.0336 36.4698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 1.00e+00 60 F 0.000000 1.390935 0.000000 2.453686 1.404242 0.000000 2.817594 2.416480 1.421406 0.000000 2.415611 2.764007 2.440278 1.403381 0.000000 1.390125 2.391187 2.816561 2.429769 1.390810 0.000000 1.085073 2.156668 3.432400 3.902635 3.401897 2.156937 0.000000 2.136617 1.087126 2.147880 3.401474 3.851075 3.371961 2.465080 0.000000 3.387143 3.847197 3.427325 2.163388 1.083837 2.136130 4.283507 4.934232 0.000000 2.152327 3.382115 3.902811 3.406536 2.141779 1.086353 2.491645 4.275608 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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 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 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 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 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 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 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10435 0.88474 0.23565 0.22208 0.18573 0.74922 0.52726 0.50786 0.46082 0.45353 0.17538 0.25418 0.35438 0.17683 -0.03217 0.07062 0.02295 0.00539 0.01081 0.00617 0.01664 0.01864 1.10448 0.88466 0.23715 0.22280 0.17268 0.75919 0.52928 0.51086 0.43146 0.46082 0.19812 0.26144 0.33443 -0.32313 -0.08728 -0.05575 0.04341 0.00472 0.01261 0.00729 0.01647 0.02078 1.10438 0.88479 0.24135 0.21412 0.18130 0.74702 0.55762 0.49971 0.45306 0.46727 0.21073 0.22538 0.35053 -0.43006 -0.05433 0.01091 -0.18218 0.00592 0.00867 0.00890 0.01414 0.01502 1.10456 0.88475 0.23676 0.21154 0.17214 0.76378 0.53587 0.49944 0.43776 0.38694 0.13802 0.10131 0.30844 0.25699 0.72637 0.19549 -0.12605 0.00821 0.01699 0.01384 0.03301 0.02758 1.10433 0.88473 0.22982 0.22614 0.18860 0.74817 0.51639 0.51425 0.46598 0.44783 0.18198 0.25756 0.38688 -0.11982 0.11944 -0.15066 0.00528 0.00452 0.00902 0.00694 0.01614 0.01786 1.10444 0.88468 0.23163 0.22772 0.17662 0.75885 0.52273 0.51680 0.44045 0.44352 0.26360 0.18924 0.32122 0.19646 0.08947 -0.08576 0.00028 0.00826 0.00585 0.01130 0.02094 0.01451 0.27244 0.49525 0.03455 -0.03926 0.00623 0.01162 0.00696 0.27398 0.48758 0.04536 -0.04733 0.00760 0.01007 0.00691 0.27348 0.48754 0.05244 -0.02097 0.00747 0.01068 0.00768 0.27274 0.49527 0.02697 -0.04609 0.01430 0.00455 0.00548 1.09527 0.89610 0.27546 0.24485 0.27892 0.83322 0.62360 0.57306 0.63135 0.68257 0.43507 0.33747 0.46238 -0.37177 -0.11460 -0.11849 -0.05451 0.00507 0.00601 0.00799 0.00584 0.00908 1.13281 0.85395 0.20524 0.08233 0.16478 0.65781 0.42352 0.18902 0.35350 0.37490 0.04513 0.09901 0.05738 0.11461 0.04676 -0.04251 0.04146 0.02461 0.03511 0.01506 0.02227 0.02074 1.10438 0.88490 0.20917 0.21779 0.20816 0.73847 0.50371 0.51669 0.49831 0.50422 0.26960 0.33448 0.27766 0.12338 0.00943 -0.00462 0.03178 0.00716 0.01607 0.01877 0.01014 0.01423 0.27376 0.47578 0.05207 -0.01212 0.00551 0.00838 0.00878 0.27360 0.47661 0.04409 -0.01831 0.00945 0.00540 0.00595 0.27182 0.48223 0.06589 -0.00525 0.00540 0.00920 0.00631 1.10435 0.88492 0.21592 0.20864 0.21285 0.73726 0.51498 0.50211 0.50725 0.49096 0.30181 0.27646 0.29158 0.10735 -0.00106 0.00164 -0.00453 0.00954 0.01475 0.01670 0.00472 0.02077 0.27305 0.47691 0.05371 0.00699 0.00656 0.00576 0.00937 0.27176 0.47821 0.06281 -0.00750 0.00843 0.00609 0.00632 0.27297 0.48228 0.04770 0.00057 0.00743 0.00823 0.00574 1.10421 0.88490 0.21758 0.21117 0.22244 0.72487 0.51312 0.50266 0.52544 0.50534 0.37269 0.36512 0.35438 0.13610 -0.00545 0.00767 -0.01554 0.00441 0.00868 0.00700 0.00106 0.01017 0.27030 0.46852 0.05383 -0.02016 0.00850 0.00643 0.00917 0.26535 0.48191 0.05748 0.01379 0.00852 0.00933 0.00672 0.26663 0.48057 0.05499 -0.00021 0.00825 0.00898 0.00692 1.10421 0.88492 0.21775 0.21427 0.21880 0.72365 0.51320 0.51092 0.51717 0.51575 0.37447 0.37599 0.34622 0.16076 0.00982 -0.02300 -0.00205 0.00826 0.00594 0.00527 0.00735 0.00399 0.26374 0.48109 0.03621 0.00767 0.00588 0.01196 0.00672 0.26781 0.48087 0.05726 -0.00216 0.01186 0.00669 0.00551 0.27006 0.47588 0.07004 0.00619 0.00683 0.00552 0.01139 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 23 24 25 26 27 28 C C C C C C H H H H N B C H H H C H H H C H H H C H H H -0.411033 0.253532 0.465711 -0.933714 -0.061404 -0.342800 0.212218 0.215842 0.181673 0.226776 0.256071 0.082507 -0.493879 0.187840 0.203213 0.164390 -0.418971 0.167636 0.173880 0.175082 -0.658018 0.203400 0.156911 0.173861 -0.693666 0.186712 0.172151 0.154080 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.388030 -0.382271 -0.359897 -0.327507 -0.273230 0.022605 0.038180 0.048528 0.049918 0.058192 1.237827 1.390449 1.324662 1.123062 1.491881 1.059000 0.158915 0.131810 0.124458 0.121430 4.680725066694D+02 -0.1001 1.7181 -0.2101 1.7338 -72.1547 -58.1983 -77.5349 2.0792 1.7829 -2.9663 -2.8587 11.0977 -8.2390 2.0792 1.7829 -2.9663 -292.7191 -532.1341 -23.2245 -75.1651 -201.2365 -3.4744 -98.7673 -215.8105 -20.8527 9.6121 -2211.1262 -4236.7045 -424.5255 -788.2610 -46.6875 -665.2054 54.7087 -54.1186 126.8600 -1106.3641 -462.9564 -865.6573 68.6415 10.3506 -271.6596 0 -470.2781031 5.852E-9 4.479E-7 -2.1253841,8.250848,-6.1254639,1.545839,1.3255258,-2.2053872 C01 [X(C10H16B1N1)] -0.0393808 0.6759567 -0.0826785 0.000000073 -0.000000287 -0.000000625 0.000000025 -0.000000295 -0.000000592 0.000000193 0.000000245 -0.000000172 -0.000000006 -0.000000062 0.000000103 -0.000000096 0.000000056 0.000000126 0.000000006 -0.000000015 -0.000000270 0.000000052 -0.000000373 -0.000000921 0.000000051 -0.000000418 -0.000000890 -0.000000033 0.000000185 0.000000352 0.000000008 -0.000000050 -0.000000291 0.000000393 -0.000000155 0.000000227 0.000000065 -0.000000021 -0.000000248 0.000000034 0.000000209 0.000000905 -0.000000244 -0.000000972 0.000000370 0.000000011 -0.000000012 0.000000731 0.000000036 -0.000000297 0.000000929 -0.000000082 0.000000506 0.000000706 -0.000000065 0.000000713 0.000000656 -0.000000027 0.000000224 0.000001005 -0.000000077 0.000000580 0.000001051 0.000000119 0.000000215 -0.000000260 -0.000000675 0.000001193 0.000000172 -0.000000005 0.000000211 0.000000084 0.000000035 0.000000497 -0.000000416 0.000000038 -0.000000429 -0.000000621 0.000000050 -0.000000276 -0.000000960 0.000000053 -0.000000438 -0.000000518 0.000000070 -0.000000731 -0.000000634 144.92469999999997 AuxInfo=1/0/N:21,25,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28nC3C3C3C3C3C3HHHHNBCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;/rC:-.665,.9143,.7601;.7113,1.0715,.8679;1.3827,2.2093,.3986;.5968,3.2722,-.1195;-.7915,3.1093,-.2325;-1.4081,1.9388,.1903;-1.1464,.008,1.1089;1.2955,.2611,1.2934;-1.4054,3.9072,-.63;-2.4847,1.8435,.0935;1.2108,4.4628,-.5174;2.9412,2.0953,.2802;2.1415,5.1157,.3888;2.5226,4.4124,1.1276;2.9912,5.5308,-.1616;1.6468,5.9345,.9329;.451,5.4124,-1.3015;-.0492,4.9109,-2.1316;-.3024,5.9567,-.7088;1.1412,6.148,-1.7207;3.7368,2.677,-.9522;3.1146,3.0973,-1.7438;4.4205,3.4645,-.6081;4.3841,1.8967,-1.3712;3.7609,1.2552,1.3389;3.9098,.2446,.9318;4.7671,1.6622,1.4841;3.2794,1.1435,2.3137; Gaussian 16 GINC-IRENE3271 ZOUBRITL Me_Me 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 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:21,25,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28nC3C3C3C3C3C3HHHHNBCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;/rC:-.665,.9143,.7601;.7113,1.0715,.8679;1.3827,2.2093,.3986;.5968,3.2722,-.1195;-.7915,3.1093,-.2325;-1.4081,1.9388,.1903;-1.1464,.008,1.1089;1.2955,.2611,1.2934;-1.4054,3.9072,-.63;-2.4847,1.8435,.0935;1.2108,4.4628,-.5174;2.9412,2.0953,.2802;2.1415,5.1157,.3888;2.5226,4.4124,1.1276;2.9912,5.5308,-.1616;1.6468,5.9345,.9329;.451,5.4124,-1.3015;-.0492,4.9109,-2.1316;-.3024,5.9567,-.7088;1.1412,6.148,-1.7207;3.7368,2.677,-.9522;3.1146,3.0973,-1.7438;4.4205,3.4645,-.6081;4.3841,1.8967,-1.3712;3.7609,1.2552,1.3389;3.9098,.2446,.9318;4.7671,1.6622,1.4841;3.2794,1.1435,2.3137; Me_Me 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 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 25 25 25 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 25 14 15 16 18 19 20 22 23 24 26 27 28 1.3895 1.388 1.0838 1.402 1.0858 1.4198 1.5672 1.4023 1.3975 1.389 1.0824 1.0851 1.4538 1.447 1.5781 1.5806 1.0889 1.0941 1.1006 1.0912 1.1023 1.0924 1.091 1.0982 1.097 1.0997 1.095 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 12 12 12 22 22 23 12 12 12 26 26 27 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 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 25 25 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 118.5981 120.6403 120.7607 122.6977 118.6095 118.6364 117.6871 116.2628 125.2656 119.3691 119.9002 120.7298 120.8553 120.3641 118.7635 120.6166 120.2007 119.164 119.104 118.8574 112.2859 122.2444 120.2519 117.2301 110.91 110.7267 110.7628 108.3338 107.6016 108.3955 110.5675 113.0518 108.5456 108.8292 107.8852 107.7978 114.9062 109.4792 109.4833 107.8301 109.4789 105.2077 108.103 111.5804 115.0388 105.4429 107.2068 108.9364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 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 3 3 3 25 25 25 3 3 3 21 21 21 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 12 12 12 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 21 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 25 21 25 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 -1.4249 -178.6535 178.2398 1.0113 -1.5668 -179.9803 178.7688 0.3554 4.4881 -165.9097 -178.2841 11.3182 -4.5986 175.7614 164.8446 -14.7954 138.256 -35.5684 -31.3214 154.8542 1.8359 -179.6872 -178.5272 -0.0503 -49.8817 166.7647 130.4833 -12.8703 1.3332 179.7629 -177.1677 1.262 20.7416 141.0466 -98.668 166.3422 -73.3528 46.9326 -48.2646 74.0327 -166.4202 166.0414 -71.6613 47.8858 -4.2084 117.2797 -127.8677 169.7927 -68.7192 46.1334 95.0933 -149.4033 -24.6569 -79.0336 36.4698 161.2162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00076 0.00250 0.00484 0.00724 0.00946 0.01292 0.01598 0.01703 0.01792 0.02111 0.02154 0.02476 0.02731 0.02918 0.03139 0.03674 0.04130 0.04316 0.05163 0.05387 0.06142 0.06220 0.06295 0.06350 0.09889 0.10468 0.10758 0.10879 0.10993 0.11234 0.11659 0.11915 0.12272 0.12692 0.12795 0.13275 0.15014 0.16217 0.16722 0.17369 0.17531 0.18287 0.18787 0.19227 0.19716 0.20663 0.22535 0.23562 0.25714 0.26089 0.28091 0.28908 0.31352 0.31727 0.32900 0.33120 0.33319 0.33495 0.33761 0.34050 0.34252 0.34389 0.34535 0.34852 0.35864 0.35889 0.36197 0.36536 0.36611 0.38700 0.39962 0.40137 0.45714 0.47146 0.48997 0.52005 0.57771 Angle between quadratic step and forces= 84.62 degrees. 1 2 0.00004817 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.62571 2.62298 2.04810 2.64932 2.05195 2.68305 2.96152 2.65000 2.64093 2.62478 2.04538 2.05050 2.74732 2.73448 2.98211 2.98699 2.05778 2.06762 2.07980 2.06203 2.08303 2.06431 2.06174 2.07532 2.07310 2.07809 2.06922 2.06540 2.06993 2.10557 2.10767 2.14148 2.07013 2.07060 2.05403 2.02917 2.18630 2.08338 2.09265 2.10713 2.10932 2.10075 2.07281 2.10516 2.09790 2.07980 2.07876 2.07445 1.95976 2.13357 2.09879 2.04605 1.93575 1.93255 1.93318 1.89078 1.87800 1.89186 1.92977 1.97313 1.89448 1.89943 1.88295 1.88143 2.00549 1.91077 1.91084 1.88199 1.91077 1.83622 1.88675 1.94744 2.00781 1.84033 1.87111 1.90130 -0.02487 -3.11809 3.11087 0.01765 -0.02735 -3.14125 3.12010 0.00620 0.07833 -2.89567 -3.11164 0.19754 -0.08026 3.06762 2.87708 -0.25823 2.41302 -0.62079 -0.54666 2.70272 0.03204 -3.13613 -3.11589 -0.00088 -0.87060 2.91059 2.27736 -0.22463 0.02327 3.13745 -3.09216 0.02203 0.36201 2.46173 -1.72208 2.90322 -1.28025 0.81913 -0.84238 1.29211 -2.90458 2.89797 -1.25073 0.83577 -0.07345 2.04692 -2.23171 2.96344 -1.19938 0.80518 1.65969 -2.60758 -0.43034 -1.37940 0.63652 2.81375 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00007 0.00002 0.00007 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00012 -0.00008 -0.00008 -0.00007 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00010 0.00011 0.00011 0.00009 0.00010 0.00010 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00007 0.00002 0.00007 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00012 -0.00008 -0.00008 -0.00007 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00010 0.00011 0.00011 0.00009 0.00010 0.00010 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 2.62571 2.62298 2.04810 2.64932 2.05195 2.68306 2.96151 2.65000 2.64092 2.62478 2.04538 2.05050 2.74732 2.73448 2.98211 2.98699 2.05778 2.06762 2.07979 2.06203 2.08303 2.06431 2.06174 2.07531 2.07310 2.07809 2.06922 2.06540 2.06993 2.10557 2.10767 2.14148 2.07013 2.07059 2.05403 2.02917 2.18630 2.08338 2.09266 2.10713 2.10932 2.10075 2.07281 2.10516 2.09790 2.07980 2.07877 2.07446 1.95977 2.13357 2.09879 2.04605 1.93574 1.93255 1.93317 1.89078 1.87800 1.89186 1.92977 1.97312 1.89448 1.89943 1.88295 1.88143 2.00549 1.91078 1.91083 1.88200 1.91076 1.83622 1.88676 1.94745 2.00780 1.84033 1.87111 1.90130 -0.02487 -3.11809 3.11087 0.01765 -0.02735 -3.14125 3.12010 0.00620 0.07833 -2.89566 -3.11164 0.19755 -0.08027 3.06761 2.87707 -0.25825 2.41303 -0.62077 -0.54665 2.70274 0.03205 -3.13613 -3.11588 -0.00087 -0.87053 2.91061 2.27743 -0.22461 0.02327 3.13745 -3.09216 0.02203 0.36188 2.46160 -1.72220 2.90314 -1.28033 0.81906 -0.84237 1.29212 -2.90457 2.89793 -1.25077 0.83572 -0.07335 2.04703 -2.23160 2.96353 -1.19927 0.80528 1.65968 -2.60759 -0.43036 -1.37940 0.63652 2.81375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000210 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.953870e-11 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 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 25 25 25 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 25 14 15 16 18 19 20 22 23 24 26 27 28 1.3895 1.388 1.0838 1.402 1.0858 1.4198 1.5672 1.4023 1.3975 1.389 1.0824 1.0851 1.4538 1.447 1.5781 1.5806 1.0889 1.0941 1.1006 1.0912 1.1023 1.0924 1.091 1.0982 1.097 1.0997 1.095 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 12 12 12 22 22 23 12 12 12 26 26 27 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 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 25 25 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 118.5981 120.6403 120.7607 122.6977 118.6095 118.6364 117.6871 116.2628 125.2656 119.3691 119.9002 120.7298 120.8553 120.3641 118.7635 120.6166 120.2007 119.164 119.104 118.8574 112.2859 122.2444 120.2519 117.2301 110.91 110.7267 110.7628 108.3338 107.6016 108.3955 110.5675 113.0518 108.5456 108.8292 107.8852 107.7978 114.9062 109.4792 109.4833 107.8301 109.4789 105.2077 108.103 111.5804 115.0388 105.4429 107.2068 108.9364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 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 3 3 3 25 25 25 3 3 3 21 21 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 12 12 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 21 25 25 25 25 25 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 25 21 25 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 -1.4249 -178.6535 178.2398 1.0113 -1.5668 -179.9803 178.7688 0.3554 4.4881 -165.9097 -178.2841 11.3182 -4.5986 175.7614 164.8446 -14.7954 138.256 -35.5684 -31.3214 154.8542 1.8359 -179.6872 -178.5272 -0.0503 -49.8817 166.7647 130.4833 -12.8703 1.3332 179.7629 -177.1677 1.262 20.7416 141.0466 -98.668 166.3422 -73.3528 46.9326 -48.2646 74.0327 -166.4202 166.0414 -71.6613 47.8858 -4.2084 117.2797 -127.8677 169.7927 -68.7192 46.1334 95.0933 -149.4033 -24.6569 -79.0336 36.4698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.389467 0.000000 2.449638 1.401960 0.000000 2.815240 2.414770 1.419811 0.000000 2.412381 2.760803 2.436246 1.402319 0.000000 1.388019 2.388204 2.811635 2.427687 1.388972 0.000000 1.083805 2.154116 3.427278 3.899004 3.397536 2.154074 0.000000 2.134143 1.085845 2.145620 3.398705 3.846588 3.367666 2.461911 0.000000 3.382055 3.842584 3.422620 2.161600 1.082367 2.132511 4.277174 4.928327 0.000000 2.149239 3.377918 3.896595 3.403213 2.139049 1.085078 2.488179 4.270100 2.438662 0.000000 4.212270 3.697267 2.438678 1.397521 2.433599 3.705517 5.295910 4.576121 2.676954 4.570662 0.000000 3.824899 2.523071 1.567166 2.653535 3.901793 4.353101 4.663902 2.664425 4.796296 5.434953 3.039019 0.000000 5.066220 4.316320 3.003878 2.458278 3.607502 4.767866 6.116962 5.010139 3.883173 5.674171 1.453821 3.126356 0.000000 4.746863 3.809153 2.585453 2.562052 3.811961 4.737955 5.732375 4.332046 4.332853 5.722013 2.104612 2.502421 1.088930 0.000000 5.960637 5.112976 3.732732 3.291818 4.491863 5.690371 7.016701 5.723786 4.710120 6.606508 2.106337 3.464093 1.094139 1.769873 0.000000 5.529668 4.952603 3.772622 3.049266 3.909622 5.084314 6.554079 5.695731 3.983536 5.874519 2.111707 4.103783 1.100581 1.766880 1.780012 0.000000 5.072369 4.859792 3.744125 2.449272 2.826760 4.212824 6.129333 5.829473 2.482465 4.827113 1.447023 4.439183 2.408951 3.345492 2.786762 2.587495 0.000000 4.971384 4.931188 3.968752 2.674194 2.720910 4.008961 5.978557 5.929554 2.258694 4.504659 2.096179 4.763081 3.345640 4.181504 3.675409 3.648993 1.091182 0.000000 5.264545 5.232475 4.255458 2.891766 2.928086 4.263207 6.277174 6.245161 2.328809 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1.092962 1.764926 1.780538 0.000000 1.0311125 0.9645336 0.5546429 1 -470.278103138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.67D-14 1.15D-09 XBig12= 7.96D+01 3.83D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.67D-14 1.15D-09 XBig12= 6.81D+00 3.67D-01. 84 vectors produced by pass 2 Test12= 1.67D-14 1.15D-09 XBig12= 1.74D-01 6.80D-02. 84 vectors produced by pass 3 Test12= 1.67D-14 1.15D-09 XBig12= 1.74D-03 4.92D-03. 84 vectors produced by pass 4 Test12= 1.67D-14 1.15D-09 XBig12= 1.43D-05 3.02D-04. 84 vectors produced by pass 5 Test12= 1.67D-14 1.15D-09 XBig12= 9.26D-08 2.72D-05. 82 vectors produced by pass 6 Test12= 1.67D-14 1.15D-09 XBig12= 5.56D-10 1.79D-06. 23 vectors produced by pass 7 Test12= 1.67D-14 1.15D-09 XBig12= 3.09D-12 1.23D-07. 3 vectors produced by pass 8 Test12= 1.67D-14 1.15D-09 XBig12= 1.75D-14 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 612 with 87 vectors. Isotropic polarizability for W= 0.000000 163.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.388030 -0.382271 -0.359897 -0.327507 -0.273230 0.022605 0.038180 0.048528 0.049918 0.058192 1.237827 1.390449 1.324662 1.123062 1.491881 1.059000 0.158915 0.131810 0.124458 0.121430 4.680725064958D+02 PT80724.300S 2021-03-23T23:54:01.000 -10.28680 -10.27962 -10.27622 -10.26350 -10.24587 -10.24181 -6.83921 -1.05008 -0.94723 -0.85057 -0.84595 -0.81507 -0.80126 -0.76624 -0.75213 -0.69438 -0.66889 -0.61883 -0.56810 -0.56352 -0.55782 -0.53811 -0.51788 -0.51155 -0.50000 -0.49159 -0.48748 -0.47329 -0.46437 -0.46040 -0.45424 -0.45149 -0.44797 -0.42939 -0.38803 -0.38227 -0.35990 -0.32751 -0.27323 0.02261 0.03818 0.04853 0.04992 0.05819 0.06478 0.06488 0.06653 0.07563 0.07926 0.08606 0.08823 0.08962 0.09679 0.10269 0.11043 0.11398 0.11526 0.11963 0.12176 0.13511 0.14129 0.14928 0.15206 0.15448 0.16069 0.16878 0.17161 0.17448 0.17834 0.18083 0.18427 0.18695 0.19050 0.19739 0.19958 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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 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 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 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 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 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 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10435 0.88474 0.23565 0.22208 0.18573 0.74922 0.52726 0.50786 0.46082 0.45353 0.17538 0.25418 0.35438 0.17683 -0.03217 0.07062 0.02295 0.00539 0.01081 0.00617 0.01664 0.01864 1.10448 0.88466 0.23715 0.22280 0.17268 0.75919 0.52928 0.51086 0.43146 0.46082 0.19812 0.26144 0.33443 -0.32313 -0.08728 -0.05575 0.04341 0.00472 0.01261 0.00729 0.01647 0.02078 1.10438 0.88479 0.24135 0.21412 0.18130 0.74702 0.55762 0.49971 0.45306 0.46727 0.21073 0.22538 0.35053 -0.43006 -0.05433 0.01091 -0.18218 0.00592 0.00867 0.00890 0.01414 0.01502 1.10456 0.88475 0.23676 0.21154 0.17214 0.76378 0.53587 0.49944 0.43776 0.38694 0.13802 0.10131 0.30844 0.25699 0.72637 0.19549 -0.12605 0.00821 0.01699 0.01384 0.03301 0.02758 1.10433 0.88473 0.22982 0.22614 0.18860 0.74817 0.51639 0.51425 0.46598 0.44783 0.18198 0.25756 0.38688 -0.11982 0.11944 -0.15066 0.00528 0.00452 0.00902 0.00694 0.01614 0.01786 1.10444 0.88468 0.23163 0.22772 0.17662 0.75885 0.52273 0.51680 0.44045 0.44352 0.26360 0.18924 0.32122 0.19646 0.08947 -0.08576 0.00028 0.00826 0.00585 0.01130 0.02094 0.01451 0.27244 0.49525 0.03455 -0.03926 0.00623 0.01162 0.00696 0.27398 0.48758 0.04536 -0.04733 0.00760 0.01007 0.00691 0.27348 0.48754 0.05244 -0.02097 0.00747 0.01068 0.00768 0.27274 0.49527 0.02697 -0.04609 0.01430 0.00455 0.00548 1.09527 0.89610 0.27546 0.24485 0.27892 0.83322 0.62360 0.57306 0.63135 0.68257 0.43507 0.33747 0.46238 -0.37177 -0.11460 -0.11849 -0.05451 0.00507 0.00601 0.00799 0.00584 0.00908 1.13281 0.85395 0.20524 0.08233 0.16478 0.65781 0.42352 0.18902 0.35350 0.37490 0.04513 0.09901 0.05738 0.11461 0.04676 -0.04251 0.04146 0.02461 0.03511 0.01506 0.02227 0.02074 1.10438 0.88490 0.20917 0.21779 0.20816 0.73847 0.50371 0.51669 0.49831 0.50422 0.26960 0.33448 0.27766 0.12338 0.00943 -0.00462 0.03178 0.00716 0.01607 0.01877 0.01014 0.01423 0.27376 0.47578 0.05207 -0.01212 0.00551 0.00838 0.00878 0.27360 0.47661 0.04409 -0.01831 0.00945 0.00540 0.00595 0.27182 0.48223 0.06589 -0.00525 0.00540 0.00920 0.00631 1.10435 0.88492 0.21592 0.20864 0.21285 0.73726 0.51498 0.50211 0.50725 0.49096 0.30181 0.27646 0.29158 0.10735 -0.00106 0.00164 -0.00453 0.00954 0.01475 0.01670 0.00472 0.02077 0.27305 0.47691 0.05371 0.00699 0.00656 0.00576 0.00937 0.27176 0.47821 0.06281 -0.00750 0.00843 0.00609 0.00632 0.27297 0.48228 0.04770 0.00057 0.00743 0.00823 0.00574 1.10421 0.88490 0.21758 0.21117 0.22244 0.72487 0.51312 0.50266 0.52544 0.50534 0.37269 0.36512 0.35438 0.13610 -0.00545 0.00767 -0.01554 0.00441 0.00868 0.00700 0.00106 0.01017 0.27030 0.46852 0.05383 -0.02016 0.00850 0.00643 0.00917 0.26535 0.48191 0.05748 0.01379 0.00852 0.00933 0.00672 0.26663 0.48057 0.05499 -0.00021 0.00825 0.00898 0.00692 1.10421 0.88492 0.21775 0.21427 0.21880 0.72365 0.51320 0.51092 0.51717 0.51575 0.37447 0.37599 0.34622 0.16076 0.00982 -0.02300 -0.00205 0.00826 0.00594 0.00527 0.00735 0.00399 0.26374 0.48109 0.03621 0.00767 0.00588 0.01196 0.00672 0.26781 0.48087 0.05726 -0.00216 0.01186 0.00669 0.00551 0.27006 0.47588 0.07004 0.00619 0.00683 0.00552 0.01139 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 23 24 25 26 27 28 C C C C C C H H H H N B C H H H C H H H C H H H C H H H -0.411033 0.253532 0.465711 -0.933714 -0.061404 -0.342800 0.212218 0.215842 0.181673 0.226776 0.256071 0.082507 -0.493879 0.187840 0.203213 0.164390 -0.418971 0.167636 0.173880 0.175082 -0.658018 0.203400 0.156911 0.173861 -0.693666 0.186712 0.172151 0.154080 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 25 C C C C C C N B C C C C -0.198816 0.469374 0.465711 -0.933714 0.120269 -0.116024 0.256071 0.082507 0.061565 0.097627 -0.123846 -0.180724 0.00000 190.251 6.401 178.101 2.848 -25.805 122.428 170.734 6.361 163.915 2.901 -19.551 123.624 -9.7464 -0.0006 0.0003 0.0006 4.6592 16.0639 51.1595 65.7588 101.2886 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.1183 65.6475 101.2830 106.1695 132.7085 156.6094 203.6252 229.0105 257.9763 289.8581 311.6404 325.1645 344.4344 391.1598 403.8078 454.3141 495.8225 538.6779 556.6239 569.1371 675.7641 719.4702 760.4156 774.8580 790.4733 830.7252 865.0045 881.4564 928.6116 979.7337 993.9854 1010.9109 1033.4167 1081.3818 1099.6552 1117.7849 1129.5834 1152.8363 1162.2795 1190.3649 1196.7093 1239.1719 1267.8904 1305.0325 1330.3404 1338.3862 1340.1542 1394.1061 1451.9561 1456.6686 1463.1894 1470.9987 1475.4666 1482.6927 1487.8451 1496.3462 1500.7745 1514.6564 1523.7204 1539.6696 1629.6516 1659.8665 2969.3867 2986.0146 3016.8615 3023.2052 3073.9257 3077.0871 3084.1179 3087.6359 3120.0615 3135.8307 3144.3103 3156.4595 3178.1269 3186.4655 3208.0380 3221.1221 2.3149 2.4250 3.3191 1.0673 2.0999 2.9533 1.4030 1.4679 1.7982 1.4971 2.6722 2.4137 2.6577 2.3133 2.5696 2.5235 2.9796 4.0490 3.4929 3.5648 4.5155 1.2866 1.5312 3.9681 2.3821 1.3716 1.9849 1.5024 2.1414 1.3970 3.0918 1.3170 2.9664 2.1601 1.3970 1.8926 1.3570 2.2977 1.4380 1.1928 1.6146 2.3470 3.4019 2.1087 1.3565 3.7991 1.5133 2.5491 1.0499 1.1526 1.1057 1.4244 1.0916 1.0856 1.3370 1.1932 1.0661 1.1074 1.3850 1.6495 5.8423 5.6830 1.0558 1.0532 1.0433 1.0418 1.0887 1.0924 1.0901 1.0784 1.1017 1.1037 1.0975 1.0972 1.0862 1.0898 1.0958 1.0938 0.0036 0.0062 0.0201 0.0071 0.0218 0.0427 0.0343 0.0454 0.0705 0.0741 0.1529 0.1504 0.1858 0.2085 0.2469 0.3069 0.4316 0.6922 0.6376 0.6803 1.2149 0.3924 0.5217 1.4037 0.8770 0.5577 0.8751 0.6878 1.0880 0.7901 1.7998 0.7930 1.8665 1.4883 0.9953 1.3932 1.0201 1.7992 1.1445 0.9958 1.3623 2.1234 3.2221 2.1159 1.4145 4.0095 1.6013 2.9190 1.3041 1.4409 1.3947 1.8160 1.4001 1.4061 1.7438 1.5741 1.4147 1.4968 1.8946 2.3039 9.1416 9.2252 5.4850 5.5331 5.5944 5.6099 6.0612 6.0944 6.1090 6.0575 6.3191 6.3945 6.3928 6.4408 6.4643 6.5197 6.6442 6.6864 3.7911 2.1802 1.4785 0.8252 2.5569 1.0020 0.7160 1.1014 0.4945 1.1460 6.9663 0.6588 1.7805 5.6750 1.4009 2.6037 8.4678 8.7249 3.8784 5.6099 5.0182 9.7261 56.2163 1.6242 29.2645 3.3275 8.6481 2.5192 26.0767 2.0132 38.5428 0.2180 48.7914 21.8447 20.7147 13.8040 12.1104 43.1392 50.3006 24.2453 26.2599 159.3560 50.2970 44.8096 79.6493 34.1742 106.3287 62.2563 3.0533 0.5518 11.5641 104.0993 5.5901 14.7133 20.6181 1.1188 45.0646 19.9470 10.7377 193.1970 47.0369 158.3774 113.7283 128.8625 3.0075 15.6181 53.2726 10.3208 30.7640 33.9703 32.9939 21.1749 22.1728 25.5317 5.7146 14.7892 31.6786 13.3970 0.01 -0.03 -0.05 0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.03 0.00 -0.04 -0.06 0.02 -0.05 -0.08 0.01 0.00 -0.01 -0.02 -0.03 -0.03 0.01 -0.06 -0.09 -0.04 0.02 0.04 -0.01 0.02 0.03 0.15 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AuxInfo=1/0/N:21,25,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28nC3C3C3C3C3C3HHHHNBCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;/rC:-.665,.9143,.7601;.7113,1.0715,.8679;1.3827,2.2093,.3986;.5968,3.2722,-.1195;-.7915,3.1093,-.2325;-1.4081,1.9388,.1903;-1.1464,.008,1.1089;1.2955,.2611,1.2934;-1.4054,3.9072,-.63;-2.4847,1.8435,.0935;1.2108,4.4628,-.5174;2.9412,2.0953,.2802;2.1415,5.1157,.3888;2.5226,4.4124,1.1276;2.9912,5.5308,-.1616;1.6468,5.9345,.9329;.451,5.4124,-1.3015;-.0492,4.9109,-2.1316;-.3024,5.9567,-.7088;1.1412,6.148,-1.7207;3.7368,2.677,-.9522;3.1146,3.0973,-1.7438;4.4205,3.4645,-.6081;4.3841,1.8967,-1.3712;3.7609,1.2552,1.3389;3.9098,.2446,.9318;4.7671,1.6622,1.4841;3.2794,1.1435,2.3137; Gaussian 16 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 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 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:21,25,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28nC3C3C3C3C3C3HHHHNBCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;/rC:-.665,.9143,.7601;.7113,1.0715,.8679;1.3827,2.2093,.3986;.5968,3.2722,-.1195;-.7915,3.1093,-.2325;-1.4081,1.9388,.1903;-1.1464,.008,1.1089;1.2955,.2611,1.2934;-1.4054,3.9072,-.63;-2.4847,1.8435,.0935;1.2108,4.4628,-.5174;2.9412,2.0953,.2802;2.1415,5.1157,.3888;2.5226,4.4124,1.1276;2.9912,5.5308,-.1616;1.6468,5.9345,.9329;.451,5.4124,-1.3015;-.0492,4.9109,-2.1316;-.3024,5.9567,-.7088;1.1412,6.148,-1.7207;3.7368,2.677,-.9522;3.1146,3.0973,-1.7438;4.4205,3.4645,-.6081;4.3841,1.8967,-1.3712;3.7609,1.2552,1.3389;3.9098,.2446,.9318;4.7671,1.6622,1.4841;3.2794,1.1435,2.3137; NProcShared=64 Mem=60GB OldChk=Me_Me.chk Chk=Me_Me-NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 Me_Me-NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Me-NBO.chk" Charge = 0 Multiplicity = 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 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 1.00e+00 60 F 0.000000 1.389467 0.000000 2.449638 1.401960 0.000000 2.815240 2.414770 1.419811 0.000000 2.412381 2.760803 2.436246 1.402319 0.000000 1.388019 2.388204 2.811635 2.427687 1.388972 0.000000 1.083805 2.154116 3.427278 3.899004 3.397536 2.154074 0.000000 2.134143 1.085845 2.145620 3.398705 3.846588 3.367666 2.461911 0.000000 3.382055 3.842584 3.422620 2.161600 1.082367 2.132511 4.277174 4.928327 0.000000 2.149239 3.377918 3.896595 3.403213 2.139049 1.085078 2.488179 4.270100 2.438662 0.000000 4.212270 3.697267 2.438678 1.397521 2.433599 3.705517 5.295910 4.576121 2.676954 4.570662 0.000000 3.824899 2.523071 1.567166 2.653535 3.901793 4.353101 4.663902 2.664425 4.796296 5.434953 3.039019 0.000000 5.066220 4.316320 3.003878 2.458278 3.607502 4.767866 6.116962 5.010139 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0.00609 0.00632 0.27297 0.48228 0.04770 0.00057 0.00743 0.00823 0.00574 1.10421 0.88490 0.21758 0.21117 0.22244 0.72487 0.51312 0.50266 0.52544 0.50534 0.37269 0.36512 0.35438 0.13610 -0.00545 0.00767 -0.01554 0.00441 0.00868 0.00700 0.00106 0.01017 0.27030 0.46852 0.05383 -0.02016 0.00850 0.00643 0.00917 0.26535 0.48191 0.05748 0.01379 0.00852 0.00933 0.00672 0.26663 0.48057 0.05499 -0.00021 0.00825 0.00898 0.00692 1.10421 0.88492 0.21775 0.21427 0.21880 0.72365 0.51320 0.51092 0.51717 0.51575 0.37447 0.37599 0.34622 0.16076 0.00982 -0.02300 -0.00205 0.00826 0.00594 0.00527 0.00735 0.00399 0.26374 0.48109 0.03621 0.00767 0.00588 0.01196 0.00672 0.26781 0.48087 0.05726 -0.00216 0.01186 0.00669 0.00551 0.27006 0.47588 0.07004 0.00619 0.00683 0.00552 0.01139 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 23 24 25 26 27 28 C C C C C C H H H H N B C H H H C H H H C H H H C H H H -0.411033 0.253532 0.465711 -0.933714 -0.061404 -0.342800 0.212218 0.215842 0.181673 0.226776 0.256071 0.082507 -0.493879 0.187840 0.203213 0.164390 -0.418971 0.167636 0.173880 0.175082 -0.658018 0.203400 0.156911 0.173861 -0.693666 0.186712 0.172151 0.154080 -0.00000 alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.388030 -0.382271 -0.359897 -0.327507 -0.273230 0.022605 0.038180 0.048528 0.049918 0.058192 1.237827 1.390449 1.324662 1.123062 1.491881 1.059000 0.158915 0.131810 0.124458 0.121430 4.680725066198D+02 -0.1001 1.7181 -0.2101 1.7338 -72.1547 -58.1983 -77.5349 2.0792 1.7829 -2.9663 -2.8587 11.0977 -8.2390 2.0792 1.7829 -2.9663 -292.7191 -532.1341 -23.2245 -75.1651 -201.2365 -3.4744 -98.7673 -215.8105 -20.8527 9.6121 -2211.1262 -4236.7046 -424.5255 -788.2610 -46.6875 -665.2054 54.7087 -54.1186 126.8600 -1106.3642 -462.9564 -865.6573 68.6415 10.3506 -271.6596 GINC-IRENE3271 ZOUBRITL 2021-03-23T00:00:00.000 0 Me_Me-NBO 0 1 Version=ES64L-G16RevC.01 HF=-470.2781031 RMSD=8.438e-10 Dipole=-0.0393807,0.6759566,-0.0826785 Quadrupole=-2.1253834,8.2508469,-6.1254635,1.5458392,1.3255258,-2.2053871 PG=C01 [X(C10H16B1N1)] 0 -0.6649783252 0.9142502701 0.7601198921 0 0.7113474207 1.0714968818 0.8679106077 0 1.3826884953 2.2092783995 0.3986080652 0 0.5967675601 3.2721977926 -0.1194591482 0 -0.7914628225 3.1093061375 -0.232510846 0 -1.4081370497 1.938750604 0.1902856354 0 -1.146392237 0.0080428986 1.1089219809 0 1.2955275493 0.2610681543 1.2933505601 0 -1.4053983462 3.9071925991 -0.6299763472 0 -2.4846879489 1.8435183918 0.0935264772 0 1.210831351 4.4628453435 -0.5173900444 0 2.9412174548 2.0953182096 0.2802403706 0 2.1415162753 5.1157141132 0.3888014538 0 2.5226045841 4.4123861223 1.1276315088 0 2.9911817619 5.5307532445 -0.1616085195 0 1.6467851983 5.934521101 0.9329280695 0 0.450952667 5.4124151203 -1.3014668565 0 -0.0491595455 4.9109377686 -2.1315784847 0 -0.3023778336 5.9567019539 -0.708770272 0 1.1411729799 6.1480421075 -1.7207044664 0 3.736758477 2.6770089946 -0.9522494633 0 3.1145535933 3.0972819873 -1.7438101789 0 4.4205221697 3.4644839491 -0.6081338336 0 4.384097784 1.8966681724 -1.3711913661 0 3.7609425866 1.2552494386 1.3389085649 0 3.9098309856 0.2445980242 0.9318320681 0 4.7670597504 1.6622299497 1.4841335803 0 3.2794333443 1.1434839605 2.3137027124