Gaussian 16 GINC-IRENE3550 ZOUBRITL Me_F-H+ DZ ES64L-G16RevC.01 14-Apr-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) 158.90010639999997 1 1 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7007,1.1761,.9848;.6749,1.0732,.8497;1.4683,2.1346,.3774;.7776,3.319,.0619;-.5909,3.4453,.2118;-1.3368,2.3661,.6681;-1.271,.3286,1.3437;1.1526,.1377,1.1109;-1.0921,4.3775,-.0181;-2.4097,2.4649,.7768;1.5065,4.5213,-.4046;3.0006,1.8561,.2408;1.0485,5.0026,-1.7459;.0331,5.3831,-1.6677;1.7193,5.7967,-2.0681;1.0881,4.1667,-2.4409;1.5097,5.6117,.6208;2.1392,6.4227,.259;.4897,5.9615,.7641;1.9032,5.2068,1.551;2.4835,4.2385,-.538;3.8864,2.666,-.5905;3.6368,.7374,.9303; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_F-H+.log NProcShared=64 Mem=60GB Chk=Me_F-H+_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_F-H+ DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.386 1.386 1.0827 1.4069 1.0823 1.4069 1.5634 1.3825 1.4814 1.389 1.0832 1.083 1.4968 1.4968 1.0258 1.46 1.46 1.0872 1.0883 1.0878 1.0885 1.0878 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.8009 119.7997 120.398 122.439 118.6033 118.956 115.6941 116.5942 127.7022 122.5844 120.8196 116.556 119.7513 120.9087 119.3396 119.7168 120.67 119.6127 113.1187 112.1198 106.6069 112.3532 105.2819 106.7287 123.0635 121.4856 115.4424 109.5049 108.1429 108.3197 109.9732 110.4143 110.4334 108.439 108.8145 108.3831 110.2686 110.6247 110.2498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 -1.0145 179.4661 179.4049 -0.1145 0.2771 -179.4496 179.8552 0.1285 0.6445 -178.3194 -179.8378 1.1983 0.451 178.0707 179.2799 -3.1004 160.7759 -18.1182 -18.044 163.062 -1.1645 178.5921 -178.8793 0.8774 122.184 -109.5068 6.9458 -60.0581 68.2511 -175.2963 0.7794 -179.491 -178.9811 0.7485 67.6781 -172.4934 -52.7912 -60.51 59.3184 179.0206 -176.2947 -56.4662 63.236 174.5146 -65.5264 54.3772 -56.7731 63.1859 -176.9106 58.1354 178.0944 -62.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00453 0.00669 0.00954 0.01641 0.01826 0.02110 0.02181 0.02241 0.02259 0.02281 0.02440 0.03309 0.03564 0.05005 0.05726 0.05954 0.05982 0.06034 0.06057 0.07750 0.15605 0.15844 0.15982 0.15993 0.16000 0.16002 0.16004 0.16037 0.16107 0.16735 0.17653 0.18892 0.21976 0.22376 0.23068 0.24418 0.24917 0.25356 0.26122 0.32039 0.32725 0.34504 0.34990 0.34998 0.35052 0.35079 0.35122 0.35233 0.35630 0.35669 0.35703 0.35710 0.35833 0.38767 0.42106 0.43436 0.45569 0.46443 0.47832 0.48330 0.49839 0.69409 -4.94982945e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.62641 2.62757 2.04823 2.65186 2.04943 2.64939 2.94031 2.61694 2.80325 2.63209 2.04969 2.04887 2.83308 2.83197 1.93726 2.53932 2.48075 2.05712 2.05901 2.05755 2.05862 2.05714 2.05781 2.09137 2.09480 2.09702 2.12055 2.08708 2.07556 2.03957 2.05686 2.18673 2.14005 2.08208 2.06100 2.07578 2.11934 2.08806 2.09905 2.10070 2.08344 1.96017 1.96476 1.85404 1.96466 1.85481 1.85488 2.11220 2.12619 2.04479 1.90547 1.89235 1.88838 1.92356 1.92375 1.92956 1.89373 1.90572 1.88796 1.92211 1.92892 1.92467 -0.00134 3.14035 3.14068 -0.00082 0.00211 3.14095 -3.13992 -0.00107 -0.00090 3.13369 3.14060 -0.00800 0.00249 -3.12783 -3.13152 0.02135 -3.11722 0.02161 0.01671 -3.12764 -0.00178 -3.14083 3.12867 -0.01038 2.00232 -2.04159 -0.01839 -1.12851 1.11076 3.13396 -0.00059 -3.13946 3.13851 -0.00036 1.22135 -2.96584 -0.87253 -1.01798 1.07801 -3.11186 -3.04159 -0.94560 1.14772 3.06308 -1.12489 0.96998 -0.98318 1.11203 -3.07628 1.04038 3.13559 -1.05272 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00005 -0.00000 0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00009 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00005 0.00005 0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00009 -0.00010 0.00000 0.00004 0.00007 0.00010 0.00002 0.00010 0.00003 0.00011 0.00001 -0.00004 -0.00008 -0.00013 -0.00018 -0.00008 -0.00009 0.00001 -0.00003 -0.00007 0.00002 -0.00002 0.00023 0.00020 0.00028 0.00019 0.00015 0.00024 0.00002 -0.00001 0.00006 0.00003 -0.00006 -0.00007 -0.00009 -0.00004 -0.00004 -0.00006 -0.00011 -0.00012 -0.00013 0.00022 0.00025 0.00021 0.00020 0.00023 0.00019 0.00020 0.00023 0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00007 -0.00003 0.00008 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00001 -0.00008 -0.00008 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00007 0.00005 -0.00004 0.00015 -0.00010 0.00004 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00005 -0.00008 0.00017 -0.00008 0.00006 -0.00011 -0.00009 -0.00007 0.00017 -0.00014 0.00002 0.00013 0.00001 -0.00001 -0.00001 0.00004 0.00009 -0.00002 -0.00003 -0.00007 -0.00001 0.00005 0.00002 0.00019 0.00015 -0.00003 -0.00005 -0.00017 -0.00019 -0.00004 0.00001 -0.00001 0.00004 0.00002 -0.00016 -0.00004 -0.00022 0.00021 -0.00011 0.00027 -0.00006 0.00000 -0.00000 0.00018 0.00017 0.00018 0.00004 -0.00003 0.00001 -0.00013 -0.00020 0.00000 0.00003 0.00001 0.00003 -0.00007 -0.00013 -0.00005 0.00006 0.00001 0.00008 0.00020 0.00014 0.00021 0.00016 0.00020 0.00023 0.00009 0.00013 0.00016 0.00006 0.00010 0.00013 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00005 -0.00003 0.00008 0.00002 -0.00001 0.00000 0.00005 -0.00003 0.00001 -0.00007 -0.00005 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00008 0.00004 -0.00005 0.00011 -0.00006 0.00003 0.00000 -0.00003 0.00001 -0.00000 -0.00001 0.00005 -0.00009 0.00014 -0.00010 0.00003 -0.00002 -0.00008 -0.00005 0.00013 -0.00012 -0.00000 0.00010 0.00000 0.00001 0.00000 0.00007 0.00004 0.00003 0.00000 -0.00010 -0.00005 0.00002 -0.00002 0.00010 0.00006 -0.00003 -0.00002 -0.00010 -0.00009 -0.00002 0.00011 0.00002 0.00015 0.00002 -0.00020 -0.00012 -0.00035 0.00003 -0.00019 0.00018 -0.00004 -0.00003 -0.00007 0.00020 0.00015 0.00041 0.00024 0.00026 0.00020 0.00003 0.00004 0.00003 0.00002 0.00007 0.00006 -0.00014 -0.00020 -0.00014 0.00003 -0.00004 0.00002 0.00009 0.00002 0.00008 0.00038 0.00045 0.00044 0.00029 0.00036 0.00035 0.00027 0.00034 0.00032 2.62642 2.62756 2.04822 2.65185 2.04943 2.64940 2.94026 2.61691 2.80333 2.63211 2.04968 2.04887 2.83313 2.83194 1.93727 2.53925 2.48070 2.05714 2.05901 2.05753 2.05862 2.05714 2.05781 2.09134 2.09483 2.09702 2.12055 2.08708 2.07556 2.03961 2.05678 2.18677 2.14001 2.08219 2.06094 2.07581 2.11934 2.08804 2.09906 2.10069 2.08343 1.96022 1.96467 1.85419 1.96456 1.85484 1.85486 2.11213 2.12614 2.04491 1.90535 1.89235 1.88848 1.92356 1.92376 1.92956 1.89380 1.90576 1.88799 1.92211 1.92882 1.92462 -0.00132 3.14033 3.14078 -0.00076 0.00208 3.14094 -3.14002 -0.00116 -0.00092 3.13380 3.14062 -0.00784 0.00251 -3.12803 -3.13164 0.02100 -3.11719 0.02142 0.01689 -3.12768 -0.00180 -3.14090 3.12887 -0.01023 2.00273 -2.04135 -0.01813 -1.12832 1.11079 3.13401 -0.00056 -3.13944 3.13858 -0.00030 1.22121 -2.96604 -0.87267 -1.01795 1.07798 -3.11183 -3.04151 -0.94558 1.14780 3.06346 -1.12444 0.97042 -0.98289 1.11239 -3.07593 1.04065 3.13593 -1.05239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.000950 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.464197e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3898 1.3904 1.0839 1.4033 1.0845 1.402 1.5559 1.3848 1.4834 1.3928 1.0846 1.0842 1.4992 1.4986 1.0252 1.3437 1.3128 1.0886 1.0896 1.0888 1.0894 1.0886 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.8266 120.023 120.1503 121.4983 119.5808 118.9209 116.8589 117.8496 125.2901 122.616 119.2942 118.0867 118.9335 121.4291 119.6373 120.2664 120.361 119.3724 112.3094 112.5727 106.2289 112.5667 106.2728 106.277 121.0203 121.8219 117.1576 109.1753 108.4234 108.1962 110.2118 110.2228 110.5556 108.5028 109.1895 108.1721 110.1286 110.5191 110.2752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -0.0768 179.9285 179.9479 -0.0468 0.1207 179.9633 -179.904 -0.0613 -0.0516 179.547 179.9431 -0.4583 0.1426 -179.2115 -179.4227 1.2233 -178.6038 1.2382 0.9575 -179.2004 -0.1018 -179.9561 179.2597 -0.5946 114.7243 -116.9748 -1.0538 -64.6591 63.6419 179.5629 -0.0335 -179.8777 179.8234 -0.0208 69.9781 -169.9302 -49.9922 -58.3261 61.7657 -178.2964 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center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 9 No pseudopotential on this center. 23 9 No pseudopotential on this center. 23 23 23 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 0 158.90010639999997 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-0.00148 0.02847 0.00007 -0.11551 -0.00968 0.02053 0.08657 0.00917 -0.00247 -0.01814 0.00099 0.01029 -0.02537 0.04570 -0.01573 0.01243 -0.02181 0.01541 -0.00453 -0.03342 0.00060 0.02965 -0.04981 -0.03154 -0.05399 -0.00589 -0.00554 0.05576 -0.01584 -0.12154 0.00312 -0.01817 -0.17805 0.00302 0.00093 0.00015 0.00076 -0.00061 0.00041 -0.00113 0.00082 -0.00183 -0.00382 0.00109 0.00062 -0.00029 -0.00029 0.00041 -0.00034 -0.00352 -0.00090 0.00018 -0.00442 -0.00002 -0.00203 0.00001 0.00047 0.00087 -0.00057 0.00405 -0.00102 -0.00005 0.00947 0.00082 0.00078 0.00031 0.00083 -0.00025 0.00011 -0.00161 0.00011 -0.00012 -0.00332 0.00145 -0.00025 0.00095 0.00138 0.00029 -0.00022 -0.00034 -0.00048 -0.00282 0.00039 0.00053 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2 1.99657 0.68409 0.75411 0.74297 0.56515 0.49281 0.19513 0.24156 0.38801 0.00281 0.00513 0.00423 0.01046 0.01180 1.99657 0.68618 0.75907 0.73839 0.54809 0.52264 0.21354 0.28421 0.37054 0.00339 0.00609 0.00355 0.01077 0.01200 1.99677 0.66462 0.77208 0.72442 0.59787 0.55106 0.15600 0.17863 0.42460 0.00347 0.00256 0.00625 0.00917 0.00912 1.99664 0.68224 0.74551 0.66510 0.62334 0.42549 0.16277 0.12191 0.37890 0.00409 0.00842 0.00769 0.01394 0.01740 1.99652 0.68003 0.74300 0.74449 0.59021 0.46868 0.16184 0.28543 0.39958 0.00345 0.00608 0.00354 0.01127 0.00943 1.99655 0.68746 0.75843 0.74144 0.55126 0.51282 0.29915 0.17767 0.36791 0.00360 0.00337 0.00605 0.01218 0.01001 0.52819 0.27891 0.00347 0.00560 0.00293 0.52788 0.27801 0.00310 0.00648 0.00249 0.52642 0.28977 0.00324 0.00634 0.00278 0.52830 0.27526 0.00776 0.00188 0.00237 1.99716 0.76578 0.86394 0.82895 0.82310 0.84038 0.48059 0.43855 0.42804 0.01198 0.00603 0.01147 0.00941 0.00829 1.99643 0.51733 0.59765 0.46301 0.24972 0.14235 0.08617 0.00057 0.12274 0.01266 0.01682 0.02650 0.04759 0.05466 1.99643 0.66029 0.75118 0.75278 0.58417 0.60931 0.36036 0.35852 0.14836 0.01164 0.00517 0.00950 0.00529 0.00724 0.52206 0.26569 0.00668 0.00299 0.00141 0.52240 0.26206 0.00406 0.00466 0.00230 0.52187 0.25962 0.00212 0.00529 0.00360 1.99643 0.66016 0.76510 0.64272 0.68077 0.60909 0.37776 0.22228 0.26681 0.00718 0.00400 0.01289 0.00725 0.00755 0.52241 0.26284 0.00392 0.00494 0.00218 0.52215 0.26602 0.00669 0.00247 0.00194 0.52187 0.25913 0.00269 0.00192 0.00637 0.48758 0.11408 0.01462 0.00543 0.00389 1.99730 0.93071 1.12232 1.08629 1.11738 1.00140 0.66816 0.63383 0.71412 0.00168 0.00202 0.00201 0.00281 0.00381 1.99731 0.93416 1.14737 1.06603 1.11425 0.98595 0.68008 0.59002 0.70680 0.00151 0.00103 0.00349 0.00393 0.00365 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 C C C C C C H H H H N B C H H H C H H H H F F -0.094821 -0.155040 -0.096624 0.146556 -0.103539 -0.127903 0.180902 0.182046 0.171456 0.184436 -0.513663 0.665795 -0.260255 0.201173 0.204518 0.207504 -0.259991 0.203711 0.200727 0.208016 0.374393 -0.283829 -0.235567 1.00000 ./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 -0.539728 -0.513710 -0.497733 -0.419051 -0.414110 -0.055781 -0.020799 0.066191 0.072545 0.093910 1.050551 1.481369 1.736538 1.169219 1.178939 1.424286 1.372123 1.256953 1.621584 1.362643 5.869305141944D+02 4.0149 19.9224 -0.7754 20.3377 -53.4152 33.4797 -60.0156 23.3980 -3.6004 -8.1902 -26.7648 60.1301 -33.3653 23.3980 -3.6004 -8.1902 -228.4001 -68.8852 -43.6213 49.3543 -136.3694 -8.6586 -63.9199 -168.9744 -49.9166 -10.9819 -1557.4305 -1805.4614 -303.6822 -609.7622 17.2169 13.0378 -146.8418 18.8706 -9.0766 -731.6471 -283.0145 -676.7597 11.0224 -40.2578 -172.5879 0 -590.5355142 4.84E-9 1.419E-5 -19.8989711,44.7052443,-24.8062732,17.3958227,-2.6767755,-6.0892262 C01 [X(C8H11B1F2N1)] -0.8622527 2.2599112 -0.5699924 0.000007499 -0.000010896 0.000006990 0.000027773 -0.000000746 0.000004399 0.000006463 0.000008616 0.000020233 -0.000013354 -0.000009947 -0.000002275 0.000016807 -0.000000949 -0.000003292 0.000009874 -0.000018777 0.000009741 0.000019864 -0.000006795 0.000015377 0.000020718 0.000005991 0.000010326 -0.000004619 -0.000016910 0.000001056 0.000005590 -0.000017449 0.000005247 -0.000005643 0.000016213 0.000011679 0.000035712 -0.000015109 -0.000019998 -0.000004584 -0.000006168 -0.000027529 -0.000018889 -0.000009403 0.000004750 -0.000015925 -0.000000551 -0.000007849 -0.000007791 0.000002564 -0.000003339 -0.000024687 -0.000013251 -0.000036023 -0.000016260 0.000011289 -0.000001737 -0.000015103 -0.000000634 -0.000000429 -0.000004249 0.000018545 -0.000005100 0.000000983 0.000018706 -0.000002054 -0.000015279 0.000009615 0.000008715 -0.000004900 0.000036046 0.000011110 158.90010639999997 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7028,1.1578,.9874;.6705,1.0448,.806;1.4435,2.1297,.3646;.7649,3.3308,.1145;-.602,3.4664,.2902;-1.337,2.3682,.7306;-1.2768,.3041,1.3285;1.1613,.0992,1.0086;-1.1076,4.4049,.0901;-2.408,2.4659,.8686;1.5267,4.5073,-.3711;2.9754,1.9118,.2009;1.1291,4.9092,-1.7596;.1251,5.3294,-1.7366;1.8399,5.6523,-2.1199;1.1513,4.0217,-2.39;1.4896,5.6545,.5925;2.1311,6.4477,.2106;.4655,6.0122,.6836;1.8528,5.3004,1.5561;2.5065,4.2109,-.4273;3.7795,2.9146,-.191;3.5388,.7505,.44; Gaussian 16 GINC-IRENE3550 ZOUBRITL Me_F-H+ DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.90010639999997 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7028,1.1578,.9874;.6705,1.0448,.806;1.4435,2.1297,.3646;.7649,3.3308,.1145;-.602,3.4663,.2902;-1.337,2.3682,.7306;-1.2768,.3041,1.3285;1.1613,.0992,1.0086;-1.1076,4.4049,.0901;-2.408,2.4659,.8686;1.5267,4.5073,-.3711;2.9754,1.9118,.2009;1.1291,4.9092,-1.7596;.1251,5.3293,-1.7366;1.8399,5.6523,-2.1199;1.1513,4.0217,-2.39;1.4895,5.6545,.5925;2.1311,6.4477,.2106;.4655,6.0122,.6836;1.8528,5.3004,1.5561;2.5065,4.2109,-.4273;3.7795,2.9146,-.191;3.5388,.7505,.44; Me_F-H+ DZ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3898 1.3904 1.0839 1.4033 1.0845 1.402 1.5559 1.3848 1.4834 1.3928 1.0846 1.0842 1.4992 1.4986 1.0252 1.3437 1.3128 1.0886 1.0896 1.0888 1.0894 1.0886 1.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.8266 120.023 120.1503 121.4983 119.5808 118.9209 116.8589 117.8496 125.2901 122.616 119.2942 118.0867 118.9335 121.4291 119.6373 120.2664 120.361 119.3724 112.3094 112.5727 106.2289 112.5667 106.2728 106.277 121.0203 121.8219 117.1576 109.1753 108.4234 108.1962 110.2118 110.2228 110.5556 108.5028 109.1895 108.1721 110.1286 110.5191 110.2752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 -0.0768 179.9285 179.9479 -0.0468 0.1207 179.9633 -179.904 -0.0613 -0.0516 179.547 179.9431 -0.4583 0.1426 -179.2115 -179.4227 1.2233 -178.6038 1.2382 0.9575 -179.2004 -0.1018 -179.9561 179.2597 -0.5946 114.7243 -116.9748 -1.0538 -64.6591 63.6419 179.5629 -0.0335 -179.8777 179.8234 -0.0208 69.9781 -169.9302 -49.9922 -58.3261 61.7657 -178.2964 -174.2704 -54.1786 65.7593 175.5016 -64.4517 55.5759 -56.3322 63.7144 -176.2579 59.6095 179.6562 -60.3162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00216 0.00443 0.00700 0.00844 0.01644 0.01860 0.02013 0.02195 0.02468 0.02685 0.02882 0.02904 0.03430 0.04316 0.04719 0.04855 0.04976 0.05013 0.05294 0.05616 0.07887 0.11421 0.12029 0.12564 0.12907 0.13142 0.13779 0.14765 0.15974 0.16289 0.17564 0.17698 0.18622 0.18649 0.19291 0.19591 0.19995 0.20837 0.21870 0.27072 0.29361 0.31624 0.32094 0.34329 0.35874 0.35935 0.36059 0.36121 0.36333 0.36708 0.36940 0.37146 0.37227 0.37308 0.38255 0.40241 0.42910 0.44473 0.48152 0.48896 0.51221 0.52943 0.68552 Angle between quadratic step and forces= 75.72 degrees. 1 2 0.00033761 0.00000010 0.00000010 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 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 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 2.62641 2.62757 2.04823 2.65186 2.04943 2.64939 2.94031 2.61694 2.80325 2.63209 2.04969 2.04887 2.83308 2.83197 1.93726 2.53932 2.48075 2.05712 2.05901 2.05755 2.05862 2.05714 2.05781 2.09137 2.09480 2.09702 2.12055 2.08708 2.07556 2.03957 2.05686 2.18673 2.14005 2.08208 2.06100 2.07578 2.11934 2.08806 2.09905 2.10070 2.08344 1.96017 1.96476 1.85404 1.96466 1.85481 1.85488 2.11220 2.12619 2.04479 1.90547 1.89235 1.88838 1.92356 1.92375 1.92956 1.89373 1.90572 1.88796 1.92211 1.92892 1.92467 -0.00134 3.14035 3.14068 -0.00082 0.00211 3.14095 -3.13992 -0.00107 -0.00090 3.13369 3.14060 -0.00800 0.00249 -3.12783 -3.13152 0.02135 -3.11722 0.02161 0.01671 -3.12764 -0.00178 -3.14083 3.12867 -0.01038 2.00232 -2.04159 -0.01839 -1.12851 1.11076 3.13396 -0.00059 -3.13946 3.13851 -0.00036 1.22135 -2.96584 -0.87253 -1.01798 1.07801 -3.11186 -3.04159 -0.94560 1.14772 3.06308 -1.12489 0.96998 -0.98318 1.11203 -3.07628 1.04038 3.13559 -1.05272 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00008 0.00001 -0.00001 0.00000 0.00007 -0.00007 0.00001 -0.00006 -0.00005 0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00008 0.00006 -0.00004 0.00011 -0.00007 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00005 -0.00008 0.00010 -0.00011 0.00005 0.00001 -0.00006 -0.00006 0.00012 -0.00011 -0.00002 0.00009 0.00001 0.00002 0.00001 0.00010 0.00003 0.00005 0.00001 -0.00015 -0.00004 0.00002 0.00001 0.00008 0.00006 -0.00004 -0.00004 -0.00010 -0.00009 -0.00001 0.00016 0.00001 0.00018 0.00001 -0.00016 -0.00017 -0.00034 0.00000 -0.00022 0.00018 -0.00003 -0.00003 -0.00009 0.00014 0.00008 0.00034 0.00016 0.00020 0.00018 -0.00000 0.00003 0.00005 0.00004 0.00010 0.00009 0.00013 0.00006 0.00012 0.00030 0.00023 0.00028 0.00031 0.00024 0.00030 0.00070 0.00079 0.00079 0.00060 0.00069 0.00069 0.00061 0.00070 0.00071 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00008 0.00001 -0.00001 0.00000 0.00007 -0.00007 0.00001 -0.00006 -0.00005 0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00008 0.00006 -0.00004 0.00011 -0.00007 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00005 -0.00008 0.00010 -0.00011 0.00005 0.00001 -0.00006 -0.00006 0.00012 -0.00011 -0.00002 0.00009 0.00001 0.00002 0.00001 0.00010 0.00003 0.00005 0.00001 -0.00015 -0.00004 0.00002 0.00001 0.00008 0.00006 -0.00004 -0.00004 -0.00010 -0.00009 -0.00001 0.00016 0.00001 0.00018 0.00001 -0.00016 -0.00017 -0.00034 0.00000 -0.00022 0.00018 -0.00003 -0.00003 -0.00009 0.00014 0.00008 0.00034 0.00016 0.00020 0.00018 -0.00000 0.00003 0.00005 0.00004 0.00010 0.00009 0.00013 0.00006 0.00012 0.00030 0.00023 0.00028 0.00031 0.00024 0.00030 0.00070 0.00079 0.00079 0.00060 0.00069 0.00069 0.00061 0.00070 0.00071 2.62643 2.62755 2.04822 2.65185 2.04943 2.64940 2.94029 2.61691 2.80333 2.63211 2.04968 2.04887 2.83315 2.83190 1.93727 2.53926 2.48070 2.05713 2.05900 2.05753 2.05862 2.05714 2.05782 2.09134 2.09483 2.09702 2.12056 2.08707 2.07556 2.03959 2.05679 2.18678 2.14002 2.08218 2.06093 2.07581 2.11936 2.08801 2.09905 2.10071 2.08342 1.96022 1.96468 1.85415 1.96455 1.85486 1.85489 2.11214 2.12613 2.04491 1.90535 1.89233 1.88847 1.92356 1.92378 1.92957 1.89383 1.90575 1.88801 1.92212 1.92877 1.92462 -0.00132 3.14035 3.14076 -0.00076 0.00206 3.14092 -3.14002 -0.00116 -0.00091 3.13385 3.14061 -0.00782 0.00250 -3.12799 -3.13168 0.02101 -3.11722 0.02139 0.01690 -3.12767 -0.00181 -3.14091 3.12881 -0.01029 2.00266 -2.04143 -0.01820 -1.12833 1.11076 3.13399 -0.00054 -3.13942 3.13861 -0.00027 1.22148 -2.96578 -0.87241 -1.01768 1.07824 -3.11157 -3.04128 -0.94535 1.14801 3.06378 -1.12410 0.97078 -0.98259 1.11272 -3.07559 1.04099 3.13630 -1.05201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.001349 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.833185e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3898 1.3904 1.0839 1.4033 1.0845 1.402 1.5559 1.3848 1.4834 1.3928 1.0846 1.0842 1.4992 1.4986 1.0252 1.3437 1.3128 1.0886 1.0896 1.0888 1.0894 1.0886 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.8266 120.023 120.1503 121.4983 119.5808 118.9209 116.8589 117.8496 125.2901 122.616 119.2942 118.0867 118.9335 121.4291 119.6373 120.2664 120.361 119.3724 112.3094 112.5727 106.2289 112.5667 106.2728 106.277 121.0203 121.8219 117.1576 109.1753 108.4234 108.1962 110.2118 110.2228 110.5556 108.5028 109.1895 108.1721 110.1286 110.5191 110.2752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -0.0768 179.9285 179.9479 -0.0468 0.1207 179.9633 -179.904 -0.0613 -0.0516 179.547 179.9431 -0.4583 0.1426 -179.2115 -179.4227 1.2233 -178.6038 1.2382 0.9575 -179.2004 -0.1018 -179.9561 179.2597 -0.5946 114.7243 -116.9748 -1.0538 -64.6591 63.6419 179.5629 -0.0335 -179.8777 179.8234 -0.0208 69.9781 -169.9302 -49.9922 -58.3261 61.7657 -178.2964 -174.2704 -54.1786 65.7593 175.5016 -64.4517 55.5759 -56.3322 63.7144 -176.2579 59.6095 179.6562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.389839 0.000000 2.436992 1.403301 0.000000 2.763653 2.390106 1.401999 0.000000 2.413631 2.783749 2.444654 1.384826 0.000000 1.390449 2.405694 2.814621 2.392506 1.392844 0.000000 1.083875 2.147998 3.414992 3.847525 3.396122 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3.919345 4.619805 3.529425 1.832169 0.000000 4.296144 2.906504 2.509642 3.802418 4.954290 5.145430 4.917236 2.529866 5.921689 6.204087 4.338216 1.312755 5.285837 6.112005 5.785044 4.940625 5.317095 5.873023 6.098354 4.978995 3.713836 2.267005 0.000000 1.0231411 0.9361185 0.5442259 1 -590.535514189 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=697325425. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.09D-14 1.39D-09 XBig12= 5.63D+01 4.39D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.09D-14 1.39D-09 XBig12= 4.07D+00 4.55D-01. 69 vectors produced by pass 2 Test12= 1.09D-14 1.39D-09 XBig12= 6.65D-02 5.53D-02. 69 vectors produced by pass 3 Test12= 1.09D-14 1.39D-09 XBig12= 5.12D-04 3.11D-03. 69 vectors produced by pass 4 Test12= 1.09D-14 1.39D-09 XBig12= 2.71D-06 1.77D-04. 69 vectors produced by pass 5 Test12= 1.09D-14 1.39D-09 XBig12= 1.00D-08 1.17D-05. 54 vectors produced by pass 6 Test12= 1.09D-14 1.39D-09 XBig12= 3.54D-11 6.50D-07. 7 vectors produced by pass 7 Test12= 1.09D-14 1.39D-09 XBig12= 1.36D-13 4.37D-08. 3 vectors produced by pass 8 Test12= 1.09D-14 1.39D-09 XBig12= 5.05D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 478 with 72 vectors. Isotropic polarizability for W= 0.000000 104.55 Bohr**3. 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203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2 1.99657 0.68409 0.75411 0.74297 0.56515 0.49281 0.19513 0.24156 0.38801 0.00281 0.00513 0.00423 0.01046 0.01180 1.99657 0.68618 0.75907 0.73839 0.54809 0.52264 0.21354 0.28421 0.37054 0.00339 0.00609 0.00355 0.01077 0.01200 1.99677 0.66462 0.77208 0.72442 0.59787 0.55106 0.15600 0.17863 0.42460 0.00347 0.00256 0.00625 0.00917 0.00912 1.99664 0.68224 0.74551 0.66510 0.62334 0.42549 0.16277 0.12191 0.37890 0.00409 0.00842 0.00769 0.01394 0.01740 1.99652 0.68003 0.74300 0.74449 0.59021 0.46868 0.16184 0.28543 0.39958 0.00345 0.00608 0.00354 0.01127 0.00943 1.99655 0.68746 0.75843 0.74144 0.55126 0.51282 0.29915 0.17767 0.36791 0.00360 0.00337 0.00605 0.01218 0.01001 0.52819 0.27891 0.00347 0.00560 0.00293 0.52788 0.27801 0.00310 0.00648 0.00249 0.52642 0.28977 0.00324 0.00634 0.00278 0.52830 0.27526 0.00776 0.00188 0.00237 1.99716 0.76578 0.86394 0.82895 0.82310 0.84038 0.48059 0.43855 0.42804 0.01198 0.00603 0.01147 0.00941 0.00829 1.99643 0.51733 0.59765 0.46301 0.24972 0.14235 0.08617 0.00057 0.12274 0.01266 0.01682 0.02650 0.04759 0.05466 1.99643 0.66029 0.75118 0.75278 0.58417 0.60931 0.36036 0.35852 0.14836 0.01164 0.00517 0.00950 0.00529 0.00724 0.52206 0.26569 0.00668 0.00299 0.00141 0.52240 0.26206 0.00406 0.00466 0.00230 0.52187 0.25962 0.00212 0.00529 0.00360 1.99643 0.66016 0.76510 0.64272 0.68077 0.60909 0.37776 0.22228 0.26681 0.00718 0.00400 0.01289 0.00725 0.00755 0.52241 0.26284 0.00392 0.00494 0.00218 0.52215 0.26602 0.00669 0.00247 0.00194 0.52187 0.25913 0.00269 0.00192 0.00637 0.48758 0.11408 0.01462 0.00543 0.00389 1.99730 0.93071 1.12232 1.08629 1.11738 1.00140 0.66816 0.63383 0.71412 0.00168 0.00202 0.00201 0.00281 0.00381 1.99731 0.93416 1.14737 1.06603 1.11425 0.98595 0.68008 0.59002 0.70680 0.00151 0.00103 0.00349 0.00393 0.00365 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 C C C C C C H H H H N B C H H H C H H H H F F -0.094821 -0.155040 -0.096624 0.146556 -0.103539 -0.127903 0.180902 0.182046 0.171456 0.184436 -0.513662 0.665795 -0.260255 0.201173 0.204518 0.207504 -0.259991 0.203711 0.200727 0.208016 0.374393 -0.283829 -0.235567 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 22 23 C C C C C C N B C C F F 0.086080 0.027006 -0.096624 0.146556 0.067917 0.056534 -0.139270 0.665795 0.352939 0.352463 -0.283829 -0.235567 1.00000 124.191 1.763 122.542 -10.620 -18.995 66.918 126.462 -2.239 120.190 -9.140 -16.328 69.908 -19.9038 -0.0003 0.0004 0.0008 15.4580 36.5313 63.3339 117.7599 124.4904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.0926 116.7752 123.6249 163.2030 170.9941 213.5432 251.1269 298.9601 320.9513 347.9797 356.8748 430.2181 435.7523 526.4207 558.5197 566.5298 618.1532 637.1940 717.8939 765.8655 791.2492 809.0327 929.8347 934.6275 1018.6155 1026.0952 1054.9305 1066.4220 1087.8981 1091.5432 1151.4981 1172.6167 1193.1993 1210.8526 1241.4247 1280.0876 1311.3244 1338.0896 1359.8463 1416.7316 1460.3406 1470.9489 1482.9033 1488.2926 1503.1817 1515.6588 1524.2377 1530.3933 1536.4990 1558.3888 1661.0967 1705.4512 3115.4622 3120.1829 3224.4816 3227.6032 3234.2665 3237.5435 3241.5036 3242.5198 3250.2768 3259.0052 3464.7996 4.6898 4.9557 4.0221 3.1734 4.0342 1.6397 2.2030 3.6468 1.1125 3.7085 6.2510 3.8684 4.0510 4.4588 7.0100 3.2895 4.4809 6.6458 5.5004 4.2187 4.9268 1.3014 1.3255 3.1329 1.4139 2.0121 1.3432 6.7892 2.1141 1.3090 1.9125 1.6675 1.9470 1.1109 1.5500 1.8171 2.1011 2.9903 4.7770 4.3709 1.1436 1.6072 1.1434 1.1178 1.1141 1.1715 1.7208 1.0900 1.1109 2.1568 5.5663 5.7697 1.0320 1.0311 1.1098 1.1085 1.1083 1.0885 1.1075 1.0908 1.0947 1.0995 1.0775 0.0110 0.0398 0.0362 0.0498 0.0695 0.0441 0.0819 0.1920 0.0675 0.2646 0.4691 0.4218 0.4532 0.7280 1.2884 0.6220 1.0088 1.5898 1.6702 1.4579 1.8174 0.5019 0.6752 1.6124 0.8644 1.2482 0.8807 4.5491 1.4742 0.9189 1.4941 1.3509 1.6332 0.9597 1.4074 1.7543 2.1287 3.1546 5.2046 5.1689 1.4369 2.0489 1.4814 1.4588 1.4832 1.5856 2.3555 1.5042 1.5453 3.0861 9.0492 9.8874 5.9019 5.9146 6.7987 6.8036 6.8306 6.7223 6.8561 6.7570 6.8139 6.8807 7.6215 0.0277 0.0615 1.8522 2.8563 6.9860 1.1130 2.2686 0.8163 0.7340 1.4345 5.4300 0.6803 0.3736 8.4699 22.5557 20.7541 9.1537 70.6016 4.1225 0.1661 0.0225 37.6733 0.3272 11.5277 0.3130 22.5646 0.0224 33.2519 5.8955 2.7795 25.5654 21.2199 5.6368 0.4384 16.6832 1.8452 87.3442 380.6507 86.9633 346.8311 6.0458 27.3562 2.2108 8.8257 11.7911 14.5848 70.5723 36.1551 65.1001 27.8305 14.9688 85.7481 3.5808 2.1203 1.2622 0.1174 1.2355 0.9778 0.2354 1.3287 1.6377 1.4983 248.0664 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.01 -0.03 -0.08 -0.01 -0.03 -0.07 -0.00 -0.02 -0.05 0.01 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AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7028,1.1578,.9874;.6705,1.0448,.806;1.4435,2.1297,.3646;.7649,3.3308,.1145;-.602,3.4664,.2902;-1.337,2.3682,.7306;-1.2768,.3041,1.3285;1.1613,.0992,1.0086;-1.1076,4.4049,.0901;-2.408,2.4659,.8686;1.5267,4.5073,-.3711;2.9754,1.9118,.2009;1.1291,4.9092,-1.7596;.1251,5.3294,-1.7366;1.8399,5.6523,-2.1199;1.1513,4.0217,-2.39;1.4896,5.6545,.5925;2.1311,6.4477,.2106;.4655,6.0122,.6836;1.8528,5.3004,1.5561;2.5065,4.2109,-.4273;3.7795,2.9146,-.191;3.5388,.7505,.44; Gaussian 16 GINC-IRENE3550 ZOUBRITL Me_F-H+ ES64L-G16RevC.01 14-Apr-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) 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 0 158.90010639999997 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7028,1.1578,.9874;.6705,1.0448,.806;1.4435,2.1297,.3646;.7649,3.3308,.1145;-.602,3.4663,.2902;-1.337,2.3682,.7306;-1.2768,.3041,1.3285;1.1613,.0992,1.0086;-1.1076,4.4049,.0901;-2.408,2.4659,.8686;1.5267,4.5073,-.3711;2.9754,1.9118,.2009;1.1291,4.9092,-1.7596;.1251,5.3293,-1.7366;1.8399,5.6523,-2.1199;1.1513,4.0217,-2.39;1.4895,5.6545,.5925;2.1311,6.4477,.2106;.4655,6.0122,.6836;1.8528,5.3004,1.5561;2.5065,4.2109,-.4273;3.7795,2.9146,-.191;3.5388,.7505,.44; NProcShared=64 Mem=60GB OldChk=Me_F-H+_DZ.chk Chk=Me_F-H+.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 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 6/19=2,28=1,96=20/1 99/9=1/99 Me_F-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_F-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00444 0.00698 0.00841 0.01646 0.01861 0.02013 0.02195 0.02460 0.02685 0.02882 0.02904 0.03413 0.04312 0.04715 0.04854 0.04960 0.05013 0.05225 0.05616 0.07869 0.11421 0.12027 0.12564 0.12906 0.13140 0.13774 0.14817 0.16010 0.16280 0.17582 0.17704 0.18647 0.18707 0.19277 0.19567 0.20002 0.20829 0.21891 0.26799 0.29371 0.31441 0.32083 0.34182 0.35876 0.35936 0.36056 0.36110 0.36336 0.36715 0.36823 0.37167 0.37205 0.37299 0.38126 0.40196 0.42950 0.44471 0.47969 0.48895 0.51046 0.53192 0.62130 -2.00192094e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 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2.48276 2.05499 2.05713 2.05573 2.05677 2.05490 2.05616 2.09075 2.09476 2.09768 2.12069 2.08628 2.07622 2.04092 2.05272 2.18953 2.13616 2.09003 2.05695 2.07920 2.11766 2.08632 2.09865 2.10094 2.08359 1.96017 1.96344 1.86158 1.96361 1.85220 1.85265 2.11683 2.13211 2.03425 1.90455 1.89044 1.88904 1.92414 1.92495 1.92986 1.89253 1.90451 1.88846 1.92311 1.92884 1.92558 -0.00160 3.13980 3.14073 -0.00105 0.00207 3.14099 -3.14027 -0.00135 -0.00086 3.13441 3.14092 -0.00699 0.00297 -3.12855 -3.13174 0.01993 -3.12160 0.01758 0.01307 -3.13094 -0.00257 3.14132 3.12914 -0.01016 2.00773 -2.03874 -0.01436 -1.12424 1.11247 3.13685 -0.00003 -3.13898 3.13931 0.00036 1.22575 -2.96241 -0.86944 -1.01088 1.08415 -3.10607 -3.02970 -0.93467 1.15830 3.06753 -1.12064 0.97493 -0.98075 1.11426 -3.07335 1.03780 3.13281 -1.05480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.000988 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.621278e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3869 1.3878 1.0827 1.4021 1.0834 1.4004 1.5507 1.382 1.4827 1.3903 1.0832 1.0831 1.4986 1.4978 1.0226 1.3439 1.3138 1.0875 1.0886 1.0878 1.0884 1.0874 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.7911 120.0206 120.1883 121.5055 119.5357 118.9588 116.9368 117.614 125.448 122.3931 119.7472 117.8573 119.1287 121.3337 119.5374 120.2445 120.3746 119.3808 112.3101 112.4988 106.6581 112.5076 106.123 106.149 121.2834 122.1624 116.5541 109.1229 108.3141 108.2342 110.245 110.2912 110.5733 108.4324 109.1213 108.2007 110.1863 110.516 110.3268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -0.0918 179.8967 179.9512 -0.0603 0.1194 179.9662 -179.9237 -0.0769 -0.0507 179.5849 179.9607 -0.4036 0.1725 -179.2503 -179.4312 1.146 -178.8521 1.0084 0.7492 -179.3903 -0.148 179.9838 179.2851 -0.5831 115.0298 -116.8127 -0.8255 -64.4189 63.7386 179.7258 -0.0024 -179.8507 179.8682 0.0199 70.2294 -169.7341 -49.8156 -57.9234 62.113 -177.9684 -173.5928 -53.5564 66.3622 175.7245 -64.2409 55.8264 -56.2218 63.8128 -176.12 59.432 179.4666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 9 No pseudopotential on this center. 23 9 No pseudopotential on this center. 23 23 23 1.00e+00 60 F 0.000000 1.389839 0.000000 2.436992 1.403301 0.000000 2.763653 2.390106 1.401999 0.000000 2.413631 2.783749 2.444654 1.384826 0.000000 1.390449 2.405694 2.814621 2.392506 1.392844 0.000000 1.083875 2.147998 3.414992 3.847525 3.396122 2.149895 0.000000 2.143823 1.084514 2.148817 3.376354 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0.00314 0.00812 0.00927 0.00452 0.26934 0.47154 -0.00375 0.00631 0.00470 0.01039 0.00688 1.10440 0.88481 0.23621 0.19312 0.20623 0.74276 0.55382 0.47520 0.49897 0.53075 0.34963 0.19931 0.25301 0.10282 -0.01026 0.00245 -0.01052 0.01001 0.00578 0.01834 0.01032 0.01029 0.26969 0.46735 0.00788 0.00243 0.00786 0.00950 0.00460 0.27067 0.46499 0.00805 0.00263 0.01296 0.00499 0.00426 0.26924 0.47219 -0.00435 0.00429 0.00574 0.00401 0.01217 0.26204 0.38100 -0.08756 -0.04978 0.02481 0.00952 0.00708 1.07784 0.91683 0.39886 0.38520 0.39655 1.07555 0.79944 0.77997 0.79240 0.88720 0.56194 0.52090 0.60792 -0.19244 0.01851 -0.00319 0.01365 0.00053 0.00060 0.00064 0.00082 0.00154 1.07784 0.91683 0.40957 0.37380 0.39645 1.07897 0.81661 0.76809 0.79356 0.87145 0.57452 0.45190 0.59999 -0.22443 0.01664 0.00634 0.01990 0.00062 0.00029 0.00099 0.00138 0.00154 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 C C C C C C H H H H N B C H H H C H H H H F F -0.261960 -0.067693 -0.528136 0.176929 -0.226364 -0.395199 0.262876 0.281273 0.216639 0.279393 -0.162724 0.308056 -0.376275 0.234864 0.233567 0.234590 -0.367443 0.230703 0.231445 0.236707 0.452889 -0.041278 0.047140 1.00000 ./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 -0.548087 -0.521167 -0.506880 -0.427522 -0.422066 -0.068582 -0.034343 -0.010561 0.006475 0.010120 1.057147 1.504990 1.726825 1.172217 1.186662 1.386341 1.297919 0.256122 0.244957 0.176928 5.884499513731D+02 3.5672 20.1948 -0.7947 20.5228 -56.3648 34.2695 -60.9887 22.8796 -3.7054 -8.3580 -28.6701 61.9641 -33.2940 22.8796 -3.7054 -8.3580 -243.6464 -63.4341 -45.5843 46.7562 -141.3317 -8.9627 -65.5974 -170.2343 -51.1383 -10.7260 -1639.8993 -1770.1761 -310.8535 -637.2008 14.8958 8.8726 -152.0742 16.7158 -13.1792 -752.8364 -291.7054 -678.5619 12.7526 -40.2244 -173.9348 0 -590.6786407 4.734E-9 9.949E-6 -21.3155141,46.0688131,-24.753299,17.0104392,-2.7549053,-6.2139793 C01 [X(C8H11B1F2N1)] -1.0404227 2.3717155 -0.5791021 0.000012980 -0.000010411 0.000010520 0.000018514 -0.000001118 0.000005894 0.000009220 0.000002415 -0.000000754 0.000002846 0.000001615 -0.000000581 -0.000001954 -0.000004679 0.000003459 0.000004294 -0.000011642 0.000010016 0.000020775 -0.000011820 0.000012994 0.000023218 0.000001358 0.000005300 -0.000004284 -0.000009288 0.000002725 0.000006277 -0.000017354 0.000012773 -0.000012978 0.000004853 -0.000003900 0.000009806 0.000010426 -0.000004880 -0.000015367 -0.000001360 -0.000001893 -0.000020244 -0.000006808 -0.000000498 -0.000019499 0.000002483 -0.000007387 -0.000010405 -0.000003444 -0.000002502 -0.000010293 0.000001852 -0.000006165 -0.000018817 0.000010462 -0.000008995 -0.000014471 -0.000001981 -0.000001036 -0.000002083 0.000007950 -0.000005731 -0.000005642 0.000011601 -0.000005494 0.000011477 0.000013319 -0.000010400 0.000016632 0.000011572 -0.000003466 158.90010639999997 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.6999,1.1612,.9858;.6707,1.0465,.8072;1.4452,2.1286,.3656;.7711,3.3297,.1123;-.5932,3.4639,.2867;-1.3302,2.3701,.7265;-1.2748,.3097,1.3271;1.1588,.1013,1.0124;-1.0972,4.4015,.0858;-2.4001,2.4701,.8623;1.527,4.5092,-.3731;2.9711,1.9028,.2064;1.1228,4.9131,-1.7586;.1203,5.3335,-1.7289;1.8322,5.656,-2.119;1.1421,4.0279,-2.3905;1.486,5.6534,.5926;2.1199,6.4505,.2088;.4605,6.0025,.6879;1.856,5.3008,1.5531;2.5071,4.2242,-.435;3.7859,2.8955,-.1899;3.5357,.7421,.4516; Gaussian 16 GINC-IRENE3550 ZOUBRITL Me_F-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.90010639999997 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.6999,1.1612,.9858;.6707,1.0465,.8072;1.4452,2.1286,.3656;.7711,3.3297,.1123;-.5932,3.4639,.2867;-1.3302,2.3701,.7265;-1.2748,.3097,1.3271;1.1588,.1013,1.0124;-1.0972,4.4015,.0858;-2.4001,2.4701,.8623;1.527,4.5092,-.3731;2.9711,1.9028,.2064;1.1228,4.9131,-1.7586;.1203,5.3335,-1.7289;1.8322,5.656,-2.119;1.1421,4.0279,-2.3905;1.486,5.6534,.5926;2.1199,6.4505,.2088;.4605,6.0025,.6879;1.856,5.3008,1.5531;2.5071,4.2242,-.435;3.7859,2.8955,-.1899;3.5357,.7421,.4516; Me_F-H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3869 1.3878 1.0827 1.4021 1.0834 1.4004 1.5507 1.382 1.4827 1.3903 1.0832 1.0831 1.4986 1.4978 1.0226 1.3439 1.3138 1.0875 1.0886 1.0878 1.0884 1.0874 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.7911 120.0206 120.1883 121.5055 119.5357 118.9588 116.9368 117.614 125.448 122.3931 119.7472 117.8573 119.1287 121.3337 119.5374 120.2445 120.3746 119.3808 112.3101 112.4988 106.6581 112.5076 106.123 106.149 121.2834 122.1624 116.5541 109.1229 108.3141 108.2342 110.245 110.2912 110.5733 108.4324 109.1213 108.2007 110.1863 110.516 110.3268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 -0.0918 179.8967 179.9512 -0.0603 0.1194 179.9662 -179.9237 -0.0769 -0.0507 179.5849 179.9607 -0.4036 0.1725 -179.2503 -179.4312 1.146 -178.8521 1.0084 0.7492 -179.3903 -0.148 179.9838 179.2851 -0.5831 115.0298 -116.8127 -0.8255 -64.4189 63.7386 179.7258 -0.0024 -179.8507 179.8682 0.0199 70.2294 -169.7341 -49.8156 -57.9234 62.113 -177.9684 -173.5928 -53.5564 66.3622 175.7245 -64.2409 55.8264 -56.2218 63.8128 -176.12 59.432 179.4666 -60.4662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00270 0.00452 0.00630 0.00840 0.01609 0.01835 0.02001 0.02209 0.02432 0.02661 0.02853 0.02904 0.03260 0.04396 0.04694 0.04815 0.04905 0.04944 0.05168 0.05515 0.07786 0.11295 0.11914 0.12466 0.12788 0.13002 0.13653 0.14777 0.15365 0.16295 0.17479 0.17587 0.18375 0.18653 0.19264 0.19520 0.19897 0.20798 0.21620 0.26141 0.29138 0.30935 0.31646 0.33659 0.35328 0.35390 0.35471 0.35569 0.35813 0.36052 0.36218 0.36548 0.36584 0.36716 0.37031 0.39251 0.42647 0.43758 0.47283 0.47833 0.49126 0.52140 0.60905 Angle between quadratic step and forces= 79.40 degrees. 1 2 0.00019998 0.00000005 0.00000004 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 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 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 2.62092 2.62254 2.04599 2.64960 2.04731 2.64631 2.93045 2.61161 2.80186 2.62730 2.04702 2.04680 2.83201 2.83043 1.93239 2.53969 2.48274 2.05499 2.05713 2.05573 2.05677 2.05490 2.05616 2.09075 2.09475 2.09768 2.12067 2.08629 2.07622 2.04093 2.05275 2.18948 2.13616 2.08998 2.05700 2.07919 2.11767 2.08632 2.09866 2.10093 2.08359 1.96018 1.96347 1.86153 1.96363 1.85220 1.85265 2.11679 2.13214 2.03425 1.90455 1.89044 1.88904 1.92414 1.92494 1.92987 1.89250 1.90453 1.88846 1.92311 1.92887 1.92557 -0.00160 3.13979 3.14074 -0.00105 0.00208 3.14100 -3.14026 -0.00134 -0.00089 3.13435 3.14091 -0.00704 0.00301 -3.12851 -3.13167 0.02000 -3.12156 0.01760 0.01308 -3.13095 -0.00258 3.14131 3.12912 -0.01018 2.00765 -2.03877 -0.01441 -1.12432 1.11245 3.13681 -0.00004 -3.13899 3.13929 0.00035 1.22573 -2.96242 -0.86945 -1.01095 1.08408 -3.10613 -3.02977 -0.93473 1.15824 3.06697 -1.12121 0.97435 -0.98126 1.11374 -3.07387 1.03728 3.13228 -1.05533 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 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 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00001 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 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00000 0.00005 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00008 0.00002 0.00007 -0.00005 -0.00006 -0.00010 -0.00011 -0.00005 -0.00003 -0.00000 0.00002 0.00002 0.00002 0.00004 0.00003 0.00010 0.00004 0.00006 0.00009 0.00003 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00051 0.00052 0.00052 0.00046 0.00047 0.00048 0.00047 0.00048 0.00048 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 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 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00000 0.00005 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00008 0.00002 0.00007 -0.00005 -0.00006 -0.00010 -0.00011 -0.00005 -0.00003 -0.00000 0.00002 0.00002 0.00002 0.00004 0.00003 0.00010 0.00004 0.00006 0.00009 0.00003 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00051 0.00052 0.00052 0.00046 0.00047 0.00048 0.00047 0.00048 0.00048 2.62093 2.62254 2.04600 2.64961 2.04731 2.64632 2.93048 2.61163 2.80188 2.62730 2.04702 2.04681 2.83202 2.83043 1.93239 2.53968 2.48276 2.05499 2.05714 2.05574 2.05677 2.05490 2.05616 2.09075 2.09476 2.09768 2.12069 2.08628 2.07621 2.04092 2.05271 2.18954 2.13616 2.09003 2.05695 2.07920 2.11765 2.08633 2.09865 2.10094 2.08359 1.96017 1.96345 1.86158 1.96361 1.85221 1.85265 2.11683 2.13209 2.03426 1.90455 1.89044 1.88905 1.92414 1.92495 1.92986 1.89253 1.90451 1.88846 1.92311 1.92884 1.92558 -0.00160 3.13980 3.14073 -0.00105 0.00206 3.14098 -3.14028 -0.00135 -0.00085 3.13443 3.14093 -0.00698 0.00296 -3.12857 -3.13176 0.01990 -3.12161 0.01757 0.01308 -3.13093 -0.00256 3.14133 3.12915 -0.01015 2.00775 -2.03872 -0.01435 -1.12423 1.11248 3.13686 -0.00003 -3.13898 3.13931 0.00036 1.22572 -2.96243 -0.86947 -1.01091 1.08412 -3.10610 -3.02972 -0.93469 1.15827 3.06748 -1.12070 0.97488 -0.98079 1.11421 -3.07340 1.03775 3.13276 -1.05485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.000922 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.351650e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3869 1.3878 1.0827 1.4021 1.0834 1.4004 1.5507 1.382 1.4827 1.3903 1.0832 1.0831 1.4986 1.4978 1.0226 1.3439 1.3138 1.0875 1.0886 1.0878 1.0884 1.0874 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.7911 120.0206 120.1883 121.5055 119.5357 118.9588 116.9368 117.614 125.448 122.3931 119.7472 117.8573 119.1287 121.3337 119.5374 120.2445 120.3746 119.3808 112.3101 112.4988 106.6581 112.5076 106.123 106.149 121.2834 122.1624 116.5541 109.1229 108.3141 108.2342 110.245 110.2912 110.5733 108.4324 109.1213 108.2007 110.1863 110.516 110.3268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -0.0918 179.8967 179.9512 -0.0603 0.1194 179.9662 -179.9237 -0.0769 -0.0507 179.5849 179.9607 -0.4036 0.1725 -179.2503 -179.4312 1.146 -178.8521 1.0084 0.7492 -179.3903 -0.148 179.9838 179.2851 -0.5831 115.0298 -116.8127 -0.8255 -64.4189 63.7386 179.7258 -0.0024 -179.8507 179.8682 0.0199 70.2294 -169.7341 -49.8156 -57.9234 62.113 -177.9684 -173.5928 -53.5564 66.3622 175.7245 -64.2409 55.8264 -56.2218 63.8128 -176.12 59.432 179.4666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.386929 0.000000 2.433501 1.402108 0.000000 2.762056 2.388696 1.400367 0.000000 2.408856 2.777152 2.438147 1.382006 0.000000 1.387787 2.400441 2.809165 2.390286 1.390305 0.000000 1.082692 2.144375 3.410540 3.844746 3.390640 2.146920 0.000000 2.139800 1.083388 2.147231 3.373863 3.860528 3.379981 2.462690 0.000000 3.386335 3.860336 3.421736 2.154140 1.083235 2.142723 4.279660 4.943692 0.000000 2.149239 3.385212 3.892266 3.370153 2.140956 1.083121 2.479893 4.277790 2.455723 0.000000 4.244372 3.757273 2.493949 1.482680 2.454226 3.734735 5.327033 4.635256 2.666181 4.594116 0.000000 3.825416 2.527111 1.550729 2.623867 3.892070 4.357777 4.671455 2.679563 4.775923 5.440785 3.035605 0.000000 4.993037 4.662475 3.517060 2.476143 3.037763 4.319673 6.038361 5.552827 2.931163 5.024706 1.498637 4.042231 0.000000 5.044837 5.011352 4.051406 2.798071 2.840282 4.112759 6.043568 5.997491 2.375726 4.611467 2.120432 4.862353 1.087453 0.000000 6.021124 5.582040 4.331886 3.393579 4.058972 5.375364 7.079003 6.412025 3.875097 6.078656 2.110969 4.559678 1.088588 1.785173 0.000000 4.796838 4.397290 3.360835 2.624717 3.239859 4.309981 5.786782 5.195996 3.359443 5.055090 2.109400 3.821686 1.087848 1.785067 1.789055 0.000000 5.011188 4.683403 3.532294 2.478173 3.034837 4.327616 6.059445 5.577572 2.914954 5.030626 1.497797 4.052340 2.491554 2.712324 2.733620 3.414585 0.000000 6.044137 5.626890 4.377048 3.401222 4.035704 5.368493 7.105282 6.471673 3.816246 6.058135 2.111607 4.626652 2.688600 3.000177 2.476483 3.685378 1.088394 0.000000 4.987283 4.961883 4.010011 2.751682 2.777684 4.049938 5.985662 5.951221 2.313518 4.548735 2.119640 4.831354 2.758724 2.530680 3.143325 3.720249 1.087404 1.784337 0.000000 4.898027 4.478906 3.411977 2.671765 3.313117 4.407263 5.896181 5.273862 3.418142 5.157963 2.108404 3.821402 3.413985 3.712898 3.689343 4.205026 1.088073 1.788460 1.785598 0.000000 4.656729 3.874712 2.481950 2.028112 3.272717 4.417149 5.721153 4.572946 3.646022 5.370281 1.022574 2.452687 2.035364 2.932809 2.311086 2.392855 2.034956 2.349621 2.934510 2.352747 0.000000 4.950953 3.757300 2.524949 3.060810 4.441504 5.223975 5.882058 4.019323 5.117508 6.289223 2.782197 1.343944 3.691068 4.663613 3.893404 3.621438 3.675329 3.946233 4.634869 3.542312 1.860404 0.000000 4.289669 2.902988 2.509965 3.801748 4.948090 5.138373 4.908663 2.524910 5.915142 6.195843 4.348153 1.313811 5.301372 6.123780 5.801348 4.960162 5.323697 5.886341 6.097848 4.981566 3.737545 2.260743 0.000000 1.0271616 0.9333526 0.5442972 1 -590.678640652 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=3494077406. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.80D-14 1.39D-09 XBig12= 6.05D+01 4.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.80D-14 1.39D-09 XBig12= 5.69D+00 3.70D-01. 69 vectors produced by pass 2 Test12= 1.80D-14 1.39D-09 XBig12= 1.25D-01 7.73D-02. 69 vectors produced by pass 3 Test12= 1.80D-14 1.39D-09 XBig12= 1.05D-03 4.20D-03. 69 vectors produced by pass 4 Test12= 1.80D-14 1.39D-09 XBig12= 7.28D-06 3.95D-04. 69 vectors produced by pass 5 Test12= 1.80D-14 1.39D-09 XBig12= 4.41D-08 2.62D-05. 63 vectors produced by pass 6 Test12= 1.80D-14 1.39D-09 XBig12= 2.48D-10 1.33D-06. 24 vectors produced by pass 7 Test12= 1.80D-14 1.39D-09 XBig12= 1.29D-12 1.14D-07. 3 vectors produced by pass 8 Test12= 1.80D-14 1.39D-09 XBig12= 7.95D-15 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 504 with 72 vectors. Isotropic polarizability for W= 0.000000 117.63 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 -0.548087 -0.521168 -0.506880 -0.427522 -0.422066 -0.068582 -0.034343 -0.010561 0.006475 0.010120 1.057147 1.504990 1.726825 1.172217 1.186662 1.386341 1.297919 0.256122 0.244957 0.176928 5.884499523654D+02 PT35436.900S 2021-04-14T14:36:40.000 -10.41608 -10.38276 -10.37843 -10.37797 -10.37737 -10.36802 -7.03997 -1.42333 -1.39228 -1.21175 -1.05249 -0.94954 -0.94508 -0.93146 -0.87690 -0.81820 -0.78616 -0.76217 -0.73123 -0.71561 -0.70028 -0.67841 -0.67398 -0.65879 -0.64603 -0.62830 -0.61487 -0.60457 -0.59742 -0.59548 -0.58288 -0.57082 -0.56963 -0.56647 -0.54809 -0.52117 -0.50688 -0.42752 -0.42207 -0.06858 -0.03434 -0.01056 0.00647 0.01012 0.01111 0.02589 0.02871 0.03380 0.03774 0.04266 0.05225 0.05550 0.05849 0.05946 0.07397 0.07840 0.08099 0.08612 0.08729 0.09521 0.09990 0.10494 0.11277 0.12292 0.12366 0.12843 0.13174 0.13353 0.13418 0.13714 0.14204 0.14736 0.15036 0.15149 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-0.00002 -0.00000 -0.00003 -0.00089 -0.00001 0.00077 0.00008 -0.00019 -0.00320 -0.00052 -0.00018 0.00007 -0.00027 0.00034 0.00015 0.00137 0.00002 0.00005 0.00126 0.00012 0.00013 -0.00034 0.00012 -0.00011 0.00036 0.00068 0.00013 -0.00007 0.00014 -0.00019 -0.00052 0.00060 -0.00069 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 F 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 23 F 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 F 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|23 F 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 1.10442 0.88467 0.23687 0.23193 0.16987 0.75929 0.53206 0.52595 0.43407 0.45936 0.17779 0.22008 0.33516 0.11339 -0.02049 0.02660 0.01333 0.00411 0.00867 0.00690 0.01739 0.02053 1.10448 0.88465 0.23899 0.22922 0.16449 0.76362 0.53427 0.52394 0.42049 0.45328 0.18920 0.24844 0.31375 -0.18587 0.06675 0.04894 0.00954 0.00510 0.01059 0.00561 0.01766 0.02055 1.10432 0.88485 0.23746 0.22460 0.18026 0.74439 0.54948 0.51478 0.46200 0.47263 0.23436 0.19250 0.37853 0.03403 0.29674 -0.04095 0.00411 0.00551 0.00457 0.01066 0.01797 0.01533 1.10452 0.88463 0.23372 0.20237 0.18872 0.75586 0.52692 0.48317 0.47435 0.42784 0.16730 0.12288 0.33783 0.07177 -0.06942 -0.14381 -0.03266 0.00633 0.01405 0.01273 0.02402 0.02995 1.10435 0.88467 0.23323 0.23238 0.17871 0.75415 0.52197 0.52426 0.45089 0.43965 0.13884 0.26610 0.34525 -0.01966 -0.04242 0.15007 0.00804 0.00518 0.01031 0.00566 0.01908 0.01567 1.10447 0.88465 0.23648 0.23294 0.16508 0.76366 0.53443 0.52682 0.42281 0.45662 0.27001 0.16442 0.31190 0.16442 0.16671 -0.07687 0.00769 0.00540 0.00548 0.01037 0.02110 0.01661 0.27038 0.48578 -0.00289 -0.04075 0.00728 0.01110 0.00621 0.27062 0.48131 -0.00292 -0.05513 0.00656 0.01290 0.00538 0.27063 0.48264 0.02499 -0.02052 0.00691 0.01270 0.00600 0.27039 0.48503 -0.00781 -0.05155 0.01517 0.00424 0.00513 1.09542 0.89599 0.27223 0.25694 0.25512 0.85869 0.62350 0.60547 0.60443 0.67933 0.42557 0.38953 0.38548 -0.25513 0.10761 -0.04101 -0.03399 0.00942 0.00484 0.00912 0.00761 0.00654 1.13265 0.85415 0.21128 0.17550 0.07879 0.64571 0.38898 0.29890 0.20138 0.26071 0.05276 0.01843 0.07452 -0.04162 0.02597 -0.00566 0.00928 0.02160 0.03576 0.05273 0.10221 0.09787 1.10440 0.88481 0.23112 0.23163 0.17264 0.74288 0.54485 0.54650 0.43650 0.53150 0.33322 0.32706 0.14103 0.11001 -0.00360 0.01346 -0.02642 0.01656 0.00761 0.01344 0.00725 0.00982 0.27059 0.46572 0.00509 0.00164 0.01282 0.00629 0.00299 0.26969 0.46655 0.00515 0.00314 0.00812 0.00927 0.00452 0.26934 0.47154 -0.00375 0.00631 0.00470 0.01039 0.00688 1.10440 0.88481 0.23621 0.19312 0.20623 0.74276 0.55382 0.47520 0.49897 0.53075 0.34963 0.19931 0.25301 0.10282 -0.01026 0.00245 -0.01052 0.01001 0.00578 0.01834 0.01032 0.01029 0.26969 0.46735 0.00788 0.00243 0.00786 0.00950 0.00460 0.27067 0.46499 0.00805 0.00263 0.01296 0.00499 0.00426 0.26924 0.47219 -0.00435 0.00429 0.00574 0.00401 0.01217 0.26204 0.38100 -0.08756 -0.04978 0.02481 0.00952 0.00708 1.07784 0.91683 0.39886 0.38520 0.39655 1.07555 0.79944 0.77997 0.79240 0.88720 0.56194 0.52090 0.60792 -0.19244 0.01851 -0.00319 0.01365 0.00053 0.00060 0.00064 0.00082 0.00154 1.07784 0.91683 0.40957 0.37380 0.39645 1.07897 0.81661 0.76809 0.79356 0.87145 0.57452 0.45190 0.59999 -0.22443 0.01664 0.00634 0.01990 0.00062 0.00029 0.00099 0.00138 0.00154 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 C C C C C C H H H H N B C H H H C H H H H F F -0.261960 -0.067693 -0.528136 0.176929 -0.226364 -0.395199 0.262876 0.281273 0.216639 0.279393 -0.162724 0.308056 -0.376275 0.234864 0.233567 0.234590 -0.367443 0.230703 0.231445 0.236707 0.452889 -0.041278 0.047140 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 22 23 C C C C C C N B C C F F 0.000916 0.213580 -0.528136 0.176929 -0.009725 -0.115806 0.290165 0.308056 0.326746 0.331413 -0.041278 0.047140 1.00000 134.832 1.937 133.043 -9.308 -16.579 85.010 133.777 -1.991 127.521 -7.537 -13.349 86.572 -18.5122 0.0008 0.0010 0.0011 17.3314 36.0159 57.9274 112.1433 122.1837 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.4233 111.4897 120.8488 161.7440 169.1604 232.0542 262.7441 298.3543 321.8206 347.9283 352.7708 430.3714 437.6269 524.3854 556.4570 565.2169 617.7570 651.2193 714.7648 779.3876 789.7386 807.7407 927.0048 929.1799 1017.9677 1022.5187 1051.5223 1058.3835 1082.0016 1087.7516 1142.2483 1166.8294 1188.7264 1205.0565 1235.6841 1276.1454 1293.8362 1321.8911 1342.1766 1374.8338 1453.0940 1458.0860 1474.6465 1482.7234 1495.6954 1505.4168 1508.4192 1522.7808 1527.7494 1547.4065 1646.5465 1691.4111 3095.4248 3100.0970 3198.9143 3201.5839 3208.4359 3212.3792 3213.5376 3218.3519 3226.1461 3234.7499 3464.5659 4.3757 5.6321 3.9928 4.3106 4.2544 2.6638 1.2827 3.6828 1.1253 3.6744 5.5629 3.8876 3.8872 4.4808 7.3358 3.2373 4.3592 6.0301 5.4454 4.2649 4.9283 1.3109 1.5136 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