Gaussian 16 GINC-IRENE3199 ZOUBRITL MeQHBMe2-H+ ES64L-G16RevC.01 3-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(CalcFC,maxstep=4) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=(check,NGeom=119) guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.88459999999999 AuxInfo=1/0/N:13,17,9,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,8.2/rA:20nC3HC3NN2NBHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s13;s7;s17;s17;s17;/rC:2.5875,1.5988,1.1573;2.4929,2.0789,2.1173;3.1828,.4205,.7965;2.0809,2.1349,.0272;2.308,1.3943,-1.0166;2.9587,.3821,-.5443;3.9508,-.6909,1.6291;3.2482,-.3394,-1.1935;1.3221,3.3765,-.1199;1.2521,3.5971,-1.1815;.3298,3.2358,.3045;1.8524,4.1724,.398;4.4233,-1.9673,.8632;4.9927,-2.6551,1.4883;3.5511,-2.5146,.4789;5.0354,-1.7255,-.0151;4.1528,-.41,3.1483;4.7535,.4994,3.2844;3.196,-.2042,3.6439;4.647,-1.2231,3.6801; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBMe2-H+_restart.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBMe2/H+/MeQHBMe2-H+.chk chk=MeQHBMe2-H+.chk # opt=(CalcFC,maxstep=4) freq wb97xd/genecp scrf=(solvent=toluene,pcm) 1/6=300,8=4,10=4,18=20,19=15,26=3,29=2,38=1,41=-119/1,3 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=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/6=300,8=4,10=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 MeQHBMe2-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBMe2-H+.chk" 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 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 17 17 17 2 3 4 6 7 5 9 6 8 13 17 10 11 12 14 15 16 18 19 20 1.0776 1.3685 1.3495 1.36 1.587 1.2998 1.4625 1.2927 1.0128 1.5617 1.5581 1.0865 1.0885 1.0876 1.09 1.0991 1.0975 1.0983 1.097 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 3 4 4 6 7 7 5 9 9 6 5 8 8 13 17 17 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 131.0478 122.4202 106.532 102.2749 132.4689 125.2552 112.3687 128.0434 119.5725 103.9293 114.8948 127.2282 117.876 117.4832 116.6181 125.8962 107.7051 108.9077 108.6854 110.3941 110.3718 110.6972 113.1093 109.7799 112.4073 107.5106 107.8526 105.8109 109.938 111.1769 113.5771 105.4096 108.0091 108.359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 17 17 17 3 3 3 13 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 17 17 17 17 17 17 6 7 6 7 5 9 5 9 5 8 5 8 13 17 13 17 6 6 10 11 12 10 11 12 3 8 14 15 16 14 15 16 18 19 20 18 19 20 179.9424 0.298 -0.0549 -179.6992 179.9346 -1.5165 -0.0679 178.4811 0.1683 179.7892 179.8471 -0.5321 176.2014 -3.2525 -3.3731 177.173 0.1646 -178.5215 168.6792 -71.5842 49.094 -12.8637 106.8729 -132.4489 -0.2089 -179.8674 176.6137 -63.3133 54.169 -3.989 116.084 -126.4337 -61.3517 54.986 177.5076 119.2464 -124.4159 -1.8943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00099 0.00180 0.00990 0.01212 0.01308 0.01482 0.01871 0.02247 0.03547 0.04583 0.04955 0.05225 0.05803 0.06024 0.06082 0.06233 0.09853 0.10190 0.10605 0.10807 0.11278 0.11744 0.11824 0.13084 0.13636 0.14766 0.15288 0.16450 0.18704 0.20269 0.20888 0.23227 0.26654 0.27990 0.29659 0.31521 0.33018 0.33342 0.33653 0.34186 0.34666 0.34798 0.34946 0.35317 0.35750 0.36079 0.38575 0.41241 0.44059 0.46967 0.50871 0.52180 0.68558 -1.75365242e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.03581 2.60059 2.55738 2.57836 2.99133 2.46769 2.76579 2.45512 1.91508 2.94916 2.93992 2.05325 2.05701 2.05550 2.06229 2.08006 2.06807 2.07968 2.06257 2.06748 2.28761 2.13406 1.86151 1.78713 2.30097 2.19492 1.95608 2.23507 2.09178 1.82072 1.99934 2.22766 2.05619 2.07147 2.06631 2.14537 1.87969 1.90064 1.89711 1.92651 1.92685 1.93184 1.96533 1.87419 2.01032 1.85886 1.89075 1.85517 1.85966 2.03715 1.94251 1.87289 1.83391 1.90484 3.13813 0.01563 -0.00055 -3.12305 -3.13753 -0.02045 0.00147 3.11855 -0.00053 3.13814 3.12354 -0.02098 3.06978 -0.06173 -0.04883 3.10284 -0.00174 -3.12107 2.97310 -1.22072 0.88531 -0.19469 1.89468 -2.28248 0.00139 -3.13758 2.85801 -1.38447 0.67796 -0.29415 1.74656 -2.47420 -1.83141 0.25962 2.46173 1.32072 -2.87144 -0.66933 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00002 0.00002 0.00001 -0.00004 -0.00003 0.00009 -0.00005 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00001 0.00009 0.00008 0.00010 0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00014 -0.00019 -0.00020 -0.00012 -0.00018 -0.00018 0.00099 0.00088 0.00091 0.00098 0.00086 0.00090 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00006 -0.00008 -0.00006 -0.00004 -0.00006 -0.00004 -0.00001 -0.00000 0.00002 -0.00004 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -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 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00005 -0.00003 0.00002 0.00001 -0.00007 -0.00001 0.00008 -0.00004 0.00003 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00012 0.00008 0.00010 0.00007 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 0.00001 -0.00001 -0.00020 -0.00027 -0.00026 -0.00016 -0.00023 -0.00022 0.00098 0.00087 0.00093 0.00094 0.00084 0.00090 2.03581 2.60059 2.55737 2.57836 2.99134 2.46769 2.76579 2.45512 1.91508 2.94915 2.93992 2.05325 2.05700 2.05550 2.06230 2.08006 2.06807 2.07969 2.06258 2.06747 2.28761 2.13406 1.86151 1.78713 2.30097 2.19492 1.95608 2.23507 2.09178 1.82072 1.99934 2.22766 2.05618 2.07148 2.06628 2.14538 1.87969 1.90064 1.89711 1.92652 1.92685 1.93185 1.96532 1.87413 2.01037 1.85883 1.89077 1.85519 1.85960 2.03714 1.94259 1.87285 1.83395 1.90484 3.13813 0.01562 -0.00055 -3.12306 -3.13752 -0.02047 0.00148 3.11853 -0.00053 3.13816 3.12354 -0.02095 3.06990 -0.06165 -0.04873 3.10291 -0.00175 -3.12106 2.97308 -1.22073 0.88529 -0.19473 1.89464 -2.28252 0.00141 -3.13759 2.85781 -1.38473 0.67770 -0.29431 1.74633 -2.47442 -1.83043 0.26049 2.46266 1.32166 -2.87061 -0.66843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001739 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.705532e-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 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 17 17 17 2 3 4 6 7 5 9 6 8 13 17 10 11 12 14 15 16 18 19 20 1.0773 1.3762 1.3533 1.3644 1.5829 1.3058 1.4636 1.2992 1.0134 1.5606 1.5557 1.0865 1.0885 1.0877 1.0913 1.1007 1.0944 1.1005 1.0915 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 3 4 4 6 7 7 5 9 9 6 5 8 8 13 17 17 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 131.0706 122.2728 106.6564 102.3953 131.8358 125.7596 112.0752 128.0603 119.85 104.3195 114.5535 127.6353 117.811 118.6862 118.3907 122.9205 107.6982 108.8987 108.6965 110.3811 110.4005 110.6864 112.605 107.3833 115.1831 106.5049 108.3319 106.2935 106.5509 116.7202 111.2977 107.3085 105.0755 109.1393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 17 17 17 3 3 3 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 17 17 17 17 17 6 7 6 7 5 9 5 9 5 8 5 8 13 17 13 17 6 6 10 11 12 10 11 12 3 8 14 15 16 14 15 16 18 19 20 18 19 179.8019 0.8958 -0.0315 -178.9375 -179.767 -1.1719 0.0844 178.6795 -0.0301 179.8024 178.9655 -1.202 175.8855 -3.5371 -2.7978 177.7796 -0.0995 -178.8241 170.3461 -69.9419 50.7244 -11.155 108.557 -130.7767 0.0799 -179.7702 163.7516 -79.3241 38.8442 -16.8535 100.0707 -141.7609 -104.932 14.875 141.0469 75.6715 -164.5216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 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. 20 20 20 1.00e+00 60 F 0.000000 1.077622 0.000000 1.368500 2.229559 0.000000 1.349452 2.131092 2.178253 0.000000 2.201233 3.213142 2.236212 1.299770 0.000000 2.124524 3.190750 1.359950 2.041920 1.292708 0.000000 2.706288 3.167960 1.586973 3.748016 3.747896 2.619057 0.000000 3.117578 4.169021 2.131164 2.995796 1.980207 1.012815 2.929915 0.000000 2.528356 2.838970 3.611016 1.462542 2.388469 3.438746 5.149063 4.320912 0.000000 3.353567 3.837560 4.210764 2.070284 2.448333 3.695256 5.793942 4.413709 1.086515 0.000000 2.916199 3.050211 4.038226 2.086974 3.008230 3.971833 5.503220 4.852155 1.088454 1.785910 0.000000 2.782136 2.783688 4.000627 2.083551 3.150581 4.059350 5.437885 4.983724 1.087625 1.784988 1.790100 0.000000 4.021622 4.655236 2.691654 4.797205 4.394134 3.105739 1.561727 2.874155 6.256161 6.723069 6.643856 6.672431 0.000000 4.897995 5.390361 3.635132 5.792873 5.466291 4.182524 2.227883 3.949441 7.241542 7.759548 7.605732 7.593752 1.090038 0.000000 4.278861 4.990490 2.975162 4.897245 4.365935 3.128682 2.192866 2.760450 6.327067 6.737600 6.593499 6.899848 1.099069 1.765521 0.000000 4.291617 5.048357 2.949003 4.861440 4.263266 3.005806 2.224931 2.550304 6.311116 6.633597 6.845437 6.714741 1.097533 1.768132 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-0.02421 0.00266 0.00533 -0.00151 -0.01127 -0.01102 0.01166 -0.03710 -0.00022 -0.05106 -0.00699 0.00360 0.00638 0.00445 -0.03491 -0.00175 -0.33214 -0.02558 -0.00470 -0.01807 0.06064 0.00767 0.00872 -0.01350 -0.23834 0.30514 -1.25275 0.00351 -0.00009 0.00300 0.00084 -0.00264 -0.00240 0.00020 -0.00087 0.00068 -0.00333 -0.00640 0.00002 -0.00703 0.00359 -0.00045 -0.00111 -0.00008 0.00237 -0.00124 0.00660 0.00414 -0.00001 0.00113 0.00920 0.00186 0.00070 -0.00011 0.00065 0.00070 -0.00151 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 5 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 6 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 7 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 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10442 0.88454 0.19050 0.22532 0.22494 0.76431 0.47170 0.51381 0.50255 0.47621 0.26109 0.18990 0.16594 0.11650 0.01002 0.05673 0.05151 0.01687 0.01487 0.02359 0.01075 0.00773 0.26532 0.46931 -0.01146 -0.07176 0.00518 0.00635 0.01452 1.10452 0.88456 0.19518 0.23477 0.19955 0.76778 0.48525 0.54106 0.47157 0.49715 0.29187 0.20008 0.09287 0.26448 0.00356 -0.09461 -0.00342 0.02800 0.01443 0.01325 0.00887 0.00955 1.09539 0.89596 0.27257 0.26533 0.25090 0.87498 0.62446 0.61086 0.58092 0.59998 0.45612 0.34824 0.25967 -0.22818 -0.04162 -0.03821 -0.08638 0.01223 0.01189 0.01682 0.00775 0.00698 1.09590 0.89538 0.22786 0.21558 0.29355 0.93797 0.53396 0.51464 0.65440 0.82141 0.31392 0.16881 0.24688 -0.23359 0.01203 0.04571 0.04908 0.01253 0.01122 0.01861 0.01034 0.00982 1.09533 0.89586 0.26975 0.25976 0.26832 0.86828 0.62157 0.60091 0.61338 0.61579 0.43178 0.32068 0.30726 -0.19562 0.01369 0.09374 0.00476 0.00940 0.00886 0.01517 0.00774 0.00688 1.13285 0.85402 0.06731 0.16917 0.21321 0.67018 0.17173 0.36510 0.43916 0.27499 0.04827 0.03840 0.04391 0.04730 0.00899 -0.02011 -0.12696 0.02564 0.02309 0.04039 0.01309 0.01768 0.26120 0.37466 -0.11120 -0.01874 0.00973 0.01531 0.01275 1.10435 0.88489 0.21661 0.18284 0.23931 0.74322 0.52469 0.45862 0.56467 0.51145 0.27626 0.15617 0.34829 0.11198 0.00129 -0.00174 -0.00420 0.01269 0.00614 0.00611 0.01277 0.01739 0.26801 0.46497 0.01015 0.00069 0.00440 0.00395 0.01400 0.26873 0.46624 0.00383 -0.00804 0.01263 0.00326 0.00635 0.26888 0.46883 0.02235 -0.00310 0.00608 0.00948 0.00682 1.10417 0.88494 0.21173 0.22386 0.21898 0.71901 0.50625 0.53099 0.51736 0.54766 0.36279 0.35743 0.37960 0.17670 -0.00148 -0.02719 -0.01082 0.00386 0.00758 0.00716 0.00321 0.00773 0.26820 0.46994 0.03732 0.02222 0.00727 0.00889 0.00781 0.26239 0.47403 0.03982 0.02063 0.00987 0.00814 0.00674 0.26407 0.47773 0.05420 0.02519 0.00781 0.00641 0.01059 1.10417 0.88494 0.21088 0.21604 0.22791 0.72017 0.50462 0.51109 0.54048 0.53685 0.35923 0.38078 0.33996 0.10995 -0.01163 0.02743 -0.04905 0.00659 0.00509 0.00588 0.00462 0.00734 0.26252 0.47643 0.04216 0.00181 0.00756 0.01055 0.00680 0.26368 0.47771 0.05153 0.00249 0.01095 0.00557 0.00835 0.26849 0.47418 0.04131 0.00882 0.00661 0.00954 0.00782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B H C H H H C H H H C H H H -0.283793 0.322540 -0.210317 0.203322 0.143985 -0.133295 0.482591 0.456297 -0.373799 0.233833 0.247003 0.220655 -0.731524 0.178344 0.178386 0.154000 -0.643343 0.192171 0.179698 0.183246 1.00000 12.8853 5.7060 2.4741 14.3077 -11.4477 -26.7894 -43.4200 5.1187 7.6759 3.6070 15.7713 0.4297 -16.2010 5.1187 7.6759 3.6070 -335.9327 -23.5237 -98.5858 -115.9447 -37.9418 -10.7889 -127.7605 -30.2162 -28.4582 7.0686 -2795.0699 -767.3222 -717.5089 -108.2949 -374.4419 62.9541 77.9566 -430.0126 85.0571 -631.7807 -560.2697 -271.3159 30.3420 -122.4933 -17.4239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.88459999999999 AuxInfo=1/0/N:13,17,9,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,8.2/rA:20nC3HC3NN2NBHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s13;s7;s17;s17;s17;/rC:2.5489,1.6023,1.1465;2.4184,2.0602,2.1128;3.1883,.4417,.7749;2.049,2.1494,.0142;2.3193,1.4281,-1.0403;2.9951,.4204,-.5756;3.951,-.6599,1.6177;3.3165,-.278,-1.2358;1.2618,3.3755,-.1242;1.1812,3.5984,-1.1846;.2749,3.2111,.3046;1.7768,4.181,.3944;4.4904,-1.926,.8817;5.228,-2.4721,1.4722;3.6395,-2.6087,.7352;4.9118,-1.743,-.1116;4.117,-.4368,3.1484;5.1655,-.1445,3.3107;3.4912,.3334,3.6028;3.9934,-1.3723,3.702; 0.000000 1.077303 0.000000 1.376174 2.236622 0.000000 1.353305 2.132822 2.189275 0.000000 2.205671 3.217389 2.241147 1.305846 0.000000 2.135784 3.201468 1.364412 2.057268 1.299195 0.000000 2.702878 3.161207 1.582943 3.752519 3.753257 2.625190 0.000000 3.130528 4.181813 2.139461 3.010247 1.985818 1.013415 2.948031 0.000000 2.532920 2.841182 3.623099 1.463591 2.397891 3.455496 5.152750 4.336560 0.000000 3.359900 3.843156 4.222836 2.071118 2.454842 3.709478 5.801527 4.425899 1.086534 0.000000 2.910012 3.031295 4.047029 2.087823 3.027789 3.995273 5.497514 4.878383 1.088520 1.785840 0.000000 2.794864 2.803969 4.014855 2.084676 3.151381 4.070240 5.445900 4.991099 1.087723 1.785395 1.790119 0.000000 4.035873 4.658192 2.704238 4.829285 4.433646 3.140921 1.560628 2.928735 6.288200 6.763038 6.670315 6.700438 0.000000 4.887148 5.370856 3.624495 5.795716 5.475790 4.188816 2.221673 3.975037 7.243873 7.764378 7.628567 7.572025 1.091319 0.000000 4.369349 5.018765 3.083862 5.068467 4.603310 3.362900 2.161846 3.069372 6.496357 6.946674 6.736181 7.048791 1.100719 1.756444 0.000000 4.284530 5.062594 2.920520 4.833495 4.199936 2.927409 2.255372 2.440292 6.286658 6.602968 6.798358 6.721453 1.094378 1.771981 1.756464 0.000000 3.259526 3.192619 2.695907 4.559462 4.924870 3.982691 1.555739 4.459492 5.778939 6.608820 6.012993 5.863855 2.737686 2.861146 3.281584 3.600720 0.000000 3.818605 3.720549 3.268561 5.083503 5.431835 4.487012 2.146374 4.909887 6.279215 7.077555 6.649426 6.220763 3.086954 2.966715 3.877387 3.785659 1.100519 0.000000 2.920899 2.520511 2.846175 4.272761 4.912215 4.208681 2.266852 4.880206 5.302441 6.238256 5.431754 5.295012 3.675241 3.927636 4.111079 4.486209 1.091467 1.765555 0.000000 4.179215 4.097381 3.536564 5.457468 5.756238 4.744374 2.203120 5.102744 6.681617 7.516356 6.810107 6.833209 2.916833 2.775924 3.233630 3.940122 1.094064 1.741964 1.780818 0.000000 3.7472645 0.9690238 0.7814472 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1522075565. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.27D-14 1.59D-09 XBig12= 1.02D-01 7.05D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.27D-14 1.59D-09 XBig12= 8.29D-03 2.74D-02. 57 vectors produced by pass 2 Test12= 1.27D-14 1.59D-09 XBig12= 1.73D-04 1.92D-03. 57 vectors produced by pass 3 Test12= 1.27D-14 1.59D-09 XBig12= 2.68D-06 2.96D-04. 57 vectors produced by pass 4 Test12= 1.27D-14 1.59D-09 XBig12= 2.23D-08 2.46D-05. 57 vectors produced by pass 5 Test12= 1.27D-14 1.59D-09 XBig12= 1.30D-10 1.18D-06. 51 vectors produced by pass 6 Test12= 1.27D-14 1.59D-09 XBig12= 7.88D-13 7.67D-08. 10 vectors produced by pass 7 Test12= 1.27D-14 1.59D-09 XBig12= 3.77D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 403 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 79.375 -14.619 96.714 5.219 1.591 101.541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 1 6 7 7 7 5 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.001511120 0.004301444 0.005520858 -0.000078436 0.000086472 -0.000169447 0.003489547 -0.005604766 0.001355288 -0.004808504 0.008719922 0.000771635 -0.001357823 0.001185170 -0.004037599 0.004340440 -0.009095137 -0.003926210 0.000079301 -0.000156356 -0.000089791 0.000305421 -0.000466424 0.000151777 -0.000313296 0.000708573 0.000343175 -0.000075569 0.000024076 0.000127356 -0.000076455 0.000141231 0.000030348 -0.000181762 0.000155831 -0.000028540 0.000159663 0.000030336 0.000046040 0.000068733 0.000011915 -0.000034984 -0.000002918 -0.000032680 0.000024173 -0.000058715 0.000000224 -0.000033272 -0.000079184 -0.000066654 -0.000016848 0.000094172 -0.000020338 -0.000014764 0.000047473 0.000090725 -0.000018372 -0.000040970 -0.000013564 -0.000000822 0.009095137 0.002360396 7 -386.039685219 PT106374S Wed Mar 3 10:36:47 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 13 17 C C N N N B C C C 0.038747 -0.210317 0.203322 0.143985 0.323002 0.482591 0.327692 -0.220794 -0.088228 1.00000 -10.41388 -10.31800 -10.31446 -6.93643 -1.36688 -1.17045 -1.04813 -0.96494 -0.88891 -0.86465 -0.84598 -0.82274 -0.77025 -0.71593 -0.68134 -0.65751 -0.63747 -0.61616 -0.58827 -0.57474 -0.55886 -0.55106 -0.53178 -0.52851 -0.50898 -0.48678 -0.47399 -0.46803 -0.08146 -0.05149 -0.00993 0.00384 0.01209 0.02012 0.02711 0.03313 0.03489 0.03815 0.05417 0.05560 0.05675 0.05912 0.06773 0.07510 0.08113 0.08956 0.09435 0.09678 0.10485 0.10872 0.10976 0.12159 0.12391 0.12617 0.13386 0.13800 0.14178 0.14886 0.15284 0.15871 0.15969 0.16486 0.16786 0.17110 0.17822 0.17977 0.18108 0.18909 0.19300 0.19761 0.20344 0.20680 0.21044 0.21922 0.22119 0.23249 0.23947 0.25082 0.25907 0.26534 0.26852 0.28059 0.28826 0.30505 0.31806 0.31997 0.32245 0.32991 0.34313 0.34676 0.35428 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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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10444 0.88456 0.19052 0.22180 0.22521 0.76535 0.47113 0.51030 0.50327 0.47825 0.26074 0.19095 0.17274 0.17946 0.03316 0.05223 0.06120 0.01671 0.01512 0.02307 0.01061 0.00746 0.26549 0.46776 -0.00715 -0.07483 0.00522 0.00618 0.01474 1.10454 0.88457 0.19609 0.23182 0.19850 0.76859 0.48654 0.53864 0.47070 0.50005 0.29758 0.20265 0.09552 0.23363 0.03408 -0.14126 -0.03117 0.02817 0.01408 0.01332 0.00839 0.00936 1.09541 0.89596 0.27186 0.26506 0.24978 0.87535 0.62292 0.61065 0.57961 0.60324 0.45371 0.35464 0.25995 -0.23765 -0.04896 -0.05300 -0.08755 0.01199 0.01200 0.01651 0.00760 0.00670 1.09593 0.89538 0.22615 0.21506 0.29283 0.93933 0.53067 0.51400 0.65377 0.82195 0.30935 0.17828 0.24925 -0.19482 0.02088 0.04695 0.05146 0.01241 0.01134 0.01784 0.01047 0.00934 1.09535 0.89587 0.26869 0.25914 0.26771 0.86861 0.61942 0.60018 0.61279 0.61988 0.42905 0.32940 0.30738 -0.22872 0.03093 0.08909 0.00910 0.00924 0.00901 0.01461 0.00743 0.00681 1.13282 0.85405 0.07112 0.16435 0.21623 0.66909 0.17891 0.35489 0.44494 0.27895 0.03910 0.02880 0.04146 0.05979 0.00828 -0.02014 -0.07239 0.02656 0.02307 0.03997 0.01348 0.01709 0.26058 0.37359 -0.10556 -0.01788 0.01000 0.01486 0.01295 1.10436 0.88489 0.21500 0.18385 0.23953 0.74328 0.52173 0.46083 0.56504 0.51261 0.27018 0.16115 0.34937 0.12063 0.00226 -0.00119 -0.00355 0.01265 0.00612 0.00608 0.01242 0.01775 0.26793 0.46487 0.00977 0.00194 0.00437 0.00399 0.01398 0.26866 0.46595 0.00556 -0.00782 0.01254 0.00333 0.00638 0.26877 0.46818 0.02107 -0.00272 0.00590 0.00962 0.00684 1.10417 0.88495 0.21263 0.22393 0.21809 0.71905 0.50795 0.53181 0.51346 0.54108 0.37302 0.36502 0.36265 0.14408 0.03039 -0.05745 -0.02011 0.00756 0.00606 0.00502 0.00205 0.00897 0.26730 0.47034 0.03642 0.01267 0.00885 0.00779 0.00738 0.26065 0.47454 0.02279 0.00328 0.00962 0.00945 0.00573 0.26690 0.48341 0.06398 0.01854 0.00663 0.00633 0.01177 1.10417 0.88494 0.21064 0.21534 0.22876 0.72054 0.50371 0.50927 0.54178 0.52871 0.37741 0.37028 0.33685 0.12016 -0.00910 -0.00815 -0.04617 0.00665 0.00232 0.00860 0.00706 0.00521 0.26016 0.47799 0.02411 -0.00650 0.01233 0.00576 0.00699 0.26933 0.48416 0.06915 0.00655 0.00769 0.00881 0.00785 0.26485 0.47271 0.04045 0.00766 0.00524 0.01085 0.00837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B H C H H H C H H H C H H H -0.378279 0.322595 -0.144394 0.234210 0.092170 -0.120972 0.429582 0.451458 -0.384969 0.233139 0.245409 0.222333 -0.684410 0.189251 0.213921 0.142440 -0.618964 0.219152 0.146452 0.189876 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.528512 -0.508981 -0.486778 -0.473990 -0.468031 -0.081458 -0.051493 -0.009927 0.003840 0.012092 0.992781 1.653696 1.365287 1.251318 1.376324 1.663515 1.579566 0.208272 0.233882 0.177024 3.844115277612D+02 12.8983 5.6623 2.4426 14.2966 -10.5919 -26.6857 -43.2851 4.2335 7.8882 2.9860 16.2623 0.1685 -16.4309 4.2335 7.8882 2.9860 -327.4112 -26.2317 -97.7656 -118.3419 -42.1095 -7.4980 -125.5914 -32.4055 -27.2680 4.5365 -2744.9815 -764.4825 -719.9953 -118.4746 -342.8641 59.3122 80.5069 -423.9549 87.2448 -647.9494 -548.5321 -270.2289 22.1362 -123.0527 -22.9541 0 -386.0396852 4.992E-9 8.43E-6 12.0906529,0.1253044,-12.2159573,3.1475282,5.8646511,2.2200318 C01 [X(C5H11B1N3)] -0.5758031 0.8797271 -0.3066131 0.000007849 0.000002891 -0.000004073 0.000013657 0.000009456 -0.000003727 -0.000002945 0.000000361 -0.000000033 0.000007172 0.000000211 -0.000003277 -0.000004748 -0.000005312 0.000000277 -0.000007194 -0.000004671 0.000002806 -0.000004336 -0.000001362 0.000001823 -0.000014974 -0.000011057 0.000002600 0.000011045 0.000005810 -0.000004873 0.000008388 0.000001029 -0.000006206 0.000012687 0.000012913 -0.000000359 0.000018659 0.000004941 -0.000011349 -0.000013896 -0.000007815 0.000006595 -0.000015487 -0.000009977 0.000005409 -0.000019413 -0.000004028 0.000013113 -0.000018113 -0.000015219 0.000003252 0.000004776 0.000006499 -0.000000882 0.000006519 -0.000001228 -0.000005489 0.000009101 0.000008544 -0.000000578 0.000001251 0.000008013 0.000004971 112.88459999999999 AuxInfo=1/0/N:13,17,9,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,8.2/rA:20nC3HC3NN2NBHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s13;s7;s17;s17;s17;/rC:2.5489,1.6023,1.1465;2.4184,2.0602,2.1128;3.1883,.4417,.7749;2.049,2.1494,.0142;2.3193,1.4281,-1.0403;2.9951,.4204,-.5756;3.951,-.6599,1.6177;3.3165,-.278,-1.2358;1.2618,3.3755,-.1242;1.1812,3.5984,-1.1846;.2749,3.2111,.3046;1.7768,4.181,.3944;4.4904,-1.926,.8817;5.228,-2.4721,1.4722;3.6395,-2.6087,.7352;4.9118,-1.743,-.1116;4.117,-.4368,3.1484;5.1655,-.1445,3.3107;3.4912,.3334,3.6028;3.9934,-1.3723,3.702; Gaussian 16 GINC-IRENE3199 ZOUBRITL MeQHBMe2-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.88459999999999 AuxInfo=1/0/N:13,17,9,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,8.2/rA:20nC3HC3NN2NBHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s13;s7;s17;s17;s17;/rC:2.5489,1.6023,1.1465;2.4184,2.0602,2.1128;3.1883,.4417,.7749;2.049,2.1494,.0142;2.3193,1.4281,-1.0403;2.9951,.4204,-.5756;3.951,-.6599,1.6177;3.3165,-.278,-1.2358;1.2618,3.3755,-.1242;1.1812,3.5984,-1.1846;.2749,3.2111,.3046;1.7768,4.181,.3944;4.4904,-1.926,.8817;5.228,-2.4721,1.4722;3.6395,-2.6087,.7352;4.9118,-1.743,-.1116;4.117,-.4368,3.1484;5.1655,-.1445,3.3107;3.4912,.3334,3.6028;3.9934,-1.3723,3.702; MeQHBMe2-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 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 17 17 17 2 3 4 6 7 5 9 6 8 13 17 10 11 12 14 15 16 18 19 20 1.0773 1.3762 1.3533 1.3644 1.5829 1.3058 1.4636 1.2992 1.0134 1.5606 1.5557 1.0865 1.0885 1.0877 1.0913 1.1007 1.0944 1.1005 1.0915 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 3 4 4 6 7 7 5 9 9 6 5 8 8 13 17 17 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 131.0706 122.2728 106.6564 102.3953 131.8358 125.7596 112.0752 128.0603 119.85 104.3195 114.5535 127.6353 117.811 118.6862 118.3907 122.9205 107.6982 108.8987 108.6965 110.3811 110.4005 110.6864 112.605 107.3833 115.1831 106.5049 108.3319 106.2935 106.5509 116.7202 111.2977 107.3085 105.0755 109.1393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 17 17 17 3 3 3 13 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 17 17 17 17 17 17 6 7 6 7 5 9 5 9 5 8 5 8 13 17 13 17 6 6 10 11 12 10 11 12 3 8 14 15 16 14 15 16 18 19 20 18 19 20 179.8019 0.8958 -0.0315 -178.9375 -179.767 -1.1719 0.0844 178.6795 -0.0301 179.8024 178.9655 -1.202 175.8855 -3.5371 -2.7978 177.7796 -0.0995 -178.8241 170.3461 -69.9419 50.7244 -11.155 108.557 -130.7767 0.0799 -179.7702 163.7516 -79.3241 38.8442 -16.8535 100.0707 -141.7609 -104.932 14.875 141.0469 75.6715 -164.5216 -38.3497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00128 0.00216 0.00882 0.01193 0.01347 0.01512 0.01970 0.02182 0.03741 0.04060 0.05136 0.05251 0.05652 0.05793 0.06072 0.06105 0.09753 0.10428 0.10526 0.10987 0.11046 0.11233 0.11844 0.13323 0.13610 0.14866 0.15629 0.16025 0.18785 0.20123 0.20819 0.23023 0.26819 0.27161 0.29480 0.29871 0.32872 0.32967 0.33936 0.34089 0.34260 0.34572 0.34696 0.35301 0.35771 0.36086 0.38147 0.40116 0.42260 0.46814 0.49631 0.50376 0.60680 Angle between quadratic step and forces= 79.00 degrees. 1 2 0.00055843 0.00000042 0.00000041 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.03581 2.60059 2.55738 2.57836 2.99133 2.46769 2.76579 2.45512 1.91508 2.94916 2.93992 2.05325 2.05701 2.05550 2.06229 2.08006 2.06807 2.07968 2.06257 2.06748 2.28761 2.13406 1.86151 1.78713 2.30097 2.19492 1.95608 2.23507 2.09178 1.82072 1.99934 2.22766 2.05619 2.07147 2.06631 2.14537 1.87969 1.90064 1.89711 1.92651 1.92685 1.93184 1.96533 1.87419 2.01032 1.85886 1.89075 1.85517 1.85966 2.03715 1.94251 1.87289 1.83391 1.90484 3.13813 0.01563 -0.00055 -3.12305 -3.13753 -0.02045 0.00147 3.11855 -0.00053 3.13814 3.12354 -0.02098 3.06978 -0.06173 -0.04883 3.10284 -0.00174 -3.12107 2.97310 -1.22072 0.88531 -0.19469 1.89468 -2.28248 0.00139 -3.13758 2.85801 -1.38447 0.67796 -0.29415 1.74656 -2.47420 -1.83141 0.25962 2.46173 1.32072 -2.87144 -0.66933 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00009 0.00007 -0.00004 0.00002 0.00002 -0.00010 -0.00003 0.00014 -0.00007 0.00007 -0.00001 -0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00017 0.00011 0.00014 0.00008 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00024 -0.00034 -0.00033 -0.00018 -0.00028 -0.00027 0.00166 0.00148 0.00157 0.00160 0.00142 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00009 0.00007 -0.00004 0.00002 0.00002 -0.00010 -0.00003 0.00014 -0.00007 0.00007 -0.00001 -0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00017 0.00011 0.00014 0.00008 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00024 -0.00034 -0.00033 -0.00018 -0.00028 -0.00027 0.00166 0.00148 0.00157 0.00160 0.00142 0.00151 2.03580 2.60059 2.55737 2.57836 2.99134 2.46769 2.76579 2.45512 1.91508 2.94915 2.93992 2.05325 2.05700 2.05550 2.06230 2.08007 2.06807 2.07970 2.06258 2.06746 2.28761 2.13406 1.86151 1.78713 2.30097 2.19492 1.95608 2.23507 2.09178 1.82072 1.99934 2.22766 2.05618 2.07148 2.06626 2.14540 1.87969 1.90064 1.89711 1.92652 1.92685 1.93185 1.96533 1.87411 2.01040 1.85882 1.89077 1.85519 1.85957 2.03712 1.94265 1.87282 1.83398 1.90483 3.13813 0.01561 -0.00055 -3.12307 -3.13752 -0.02047 0.00148 3.11853 -0.00053 3.13817 3.12355 -0.02094 3.06995 -0.06163 -0.04869 3.10292 -0.00175 -3.12106 2.97311 -1.22070 0.88532 -0.19470 1.89467 -2.28249 0.00141 -3.13760 2.85777 -1.38481 0.67763 -0.29433 1.74629 -2.47447 -1.82974 0.26110 2.46330 1.32232 -2.87002 -0.66782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002982 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.370677e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 17 17 17 2 3 4 6 7 5 9 6 8 13 17 10 11 12 14 15 16 18 19 20 1.0773 1.3762 1.3533 1.3644 1.5829 1.3058 1.4636 1.2992 1.0134 1.5606 1.5557 1.0865 1.0885 1.0877 1.0913 1.1007 1.0944 1.1005 1.0915 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 3 4 4 6 7 7 5 9 9 6 5 8 8 13 17 17 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 131.0706 122.2728 106.6564 102.3953 131.8358 125.7596 112.0752 128.0603 119.85 104.3195 114.5535 127.6353 117.811 118.6862 118.3907 122.9205 107.6982 108.8987 108.6965 110.3811 110.4005 110.6864 112.605 107.3833 115.1831 106.5049 108.3319 106.2935 106.5509 116.7202 111.2977 107.3085 105.0755 109.1393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 17 17 17 3 3 3 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 17 17 17 17 17 6 7 6 7 5 9 5 9 5 8 5 8 13 17 13 17 6 6 10 11 12 10 11 12 3 8 14 15 16 14 15 16 18 19 20 18 19 179.8019 0.8958 -0.0315 -178.9375 -179.767 -1.1719 0.0844 178.6795 -0.0301 179.8024 178.9655 -1.202 175.8855 -3.5371 -2.7978 177.7796 -0.0995 -178.8241 170.3461 -69.9419 50.7244 -11.155 108.557 -130.7767 0.0799 -179.7702 163.7516 -79.3241 38.8442 -16.8535 100.0707 -141.7609 -104.932 14.875 141.0469 75.6715 -164.5216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.077303 0.000000 1.376174 2.236622 0.000000 1.353305 2.132822 2.189275 0.000000 2.205671 3.217389 2.241147 1.305846 0.000000 2.135784 3.201468 1.364412 2.057268 1.299195 0.000000 2.702878 3.161207 1.582943 3.752519 3.753257 2.625190 0.000000 3.130528 4.181813 2.139461 3.010247 1.985818 1.013415 2.948031 0.000000 2.532920 2.841182 3.623099 1.463591 2.397891 3.455496 5.152750 4.336560 0.000000 3.359900 3.843156 4.222836 2.071118 2.454842 3.709478 5.801527 4.425899 1.086534 0.000000 2.910012 3.031295 4.047029 2.087823 3.027789 3.995273 5.497514 4.878383 1.088520 1.785840 0.000000 2.794864 2.803969 4.014855 2.084676 3.151381 4.070240 5.445900 4.991099 1.087723 1.785395 1.790119 0.000000 4.035873 4.658192 2.704238 4.829285 4.433646 3.140921 1.560628 2.928735 6.288200 6.763038 6.670315 6.700438 0.000000 4.887148 5.370856 3.624495 5.795716 5.475790 4.188816 2.221673 3.975037 7.243873 7.764378 7.628567 7.572025 1.091319 0.000000 4.369349 5.018765 3.083862 5.068467 4.603310 3.362900 2.161846 3.069372 6.496357 6.946674 6.736181 7.048791 1.100719 1.756444 0.000000 4.284530 5.062594 2.920520 4.833495 4.199936 2.927409 2.255372 2.440292 6.286658 6.602968 6.798358 6.721453 1.094378 1.771981 1.756464 0.000000 3.259526 3.192619 2.695907 4.559462 4.924870 3.982691 1.555739 4.459492 5.778939 6.608820 6.012993 5.863855 2.737686 2.861146 3.281584 3.600720 0.000000 3.818605 3.720549 3.268561 5.083503 5.431835 4.487012 2.146374 4.909887 6.279215 7.077555 6.649426 6.220763 3.086954 2.966715 3.877387 3.785659 1.100519 0.000000 2.920899 2.520511 2.846175 4.272761 4.912215 4.208681 2.266852 4.880206 5.302441 6.238256 5.431754 5.295012 3.675241 3.927636 4.111079 4.486209 1.091467 1.765555 0.000000 4.179215 4.097381 3.536564 5.457468 5.756238 4.744374 2.203120 5.102744 6.681617 7.516356 6.810107 6.833209 2.916833 2.775924 3.233630 3.940122 1.094064 1.741964 1.780818 0.000000 3.7472645 0.9690238 0.7814472 1 -386.039685219 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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=1522075565. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.27D-14 1.59D-09 XBig12= 4.04D+01 2.62D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.27D-14 1.59D-09 XBig12= 6.50D+00 6.88D-01. 60 vectors produced by pass 2 Test12= 1.27D-14 1.59D-09 XBig12= 1.09D-01 2.99D-02. 60 vectors produced by pass 3 Test12= 1.27D-14 1.59D-09 XBig12= 8.15D-04 3.55D-03. 60 vectors produced by pass 4 Test12= 1.27D-14 1.59D-09 XBig12= 5.82D-06 2.69D-04. 60 vectors produced by pass 5 Test12= 1.27D-14 1.59D-09 XBig12= 3.33D-08 1.60D-05. 50 vectors produced by pass 6 Test12= 1.27D-14 1.59D-09 XBig12= 1.82D-10 1.13D-06. 14 vectors produced by pass 7 Test12= 1.27D-14 1.59D-09 XBig12= 9.96D-13 9.15D-08. 3 vectors produced by pass 8 Test12= 1.27D-14 1.59D-09 XBig12= 5.31D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 427 with 63 vectors. Isotropic polarizability for W= 0.000000 96.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.528512 -0.508981 -0.486778 -0.473990 -0.468031 -0.081458 -0.051493 -0.009927 0.003840 0.012092 0.992781 1.653696 1.365287 1.251318 1.376324 1.663514 1.579566 0.208272 0.233882 0.177024 3.844115270860D+02 PT18260.700S Wed Mar 3 10:41:39 2021 -10.41388 -10.31800 -10.31446 -6.93643 -1.36688 -1.17045 -1.04813 -0.96494 -0.88891 -0.86465 -0.84598 -0.82274 -0.77025 -0.71593 -0.68134 -0.65751 -0.63747 -0.61616 -0.58827 -0.57474 -0.55886 -0.55106 -0.53178 -0.52851 -0.50898 -0.48678 -0.47399 -0.46803 -0.08146 -0.05149 -0.00993 0.00384 0.01209 0.02012 0.02711 0.03313 0.03489 0.03815 0.05417 0.05560 0.05675 0.05912 0.06773 0.07510 0.08113 0.08956 0.09435 0.09678 0.10485 0.10872 0.10976 0.12159 0.12391 0.12617 0.13386 0.13800 0.14178 0.14886 0.15284 0.15871 0.15969 0.16486 0.16786 0.17110 0.17822 0.17977 0.18108 0.18909 0.19300 0.19761 0.20344 0.20680 0.21044 0.21922 0.22119 0.23249 0.23947 0.25082 0.25907 0.26534 0.26852 0.28059 0.28826 0.30505 0.31806 0.31997 0.32245 0.32991 0.34313 0.34676 0.35428 0.37019 0.37762 0.38813 0.40440 0.42077 0.43487 0.45578 0.47101 0.48020 0.48471 0.49934 0.50860 0.52022 0.53288 0.55256 0.56189 0.57302 0.58251 0.60882 0.62073 0.64188 0.64435 0.66207 0.66666 0.67016 0.67781 0.68665 0.69755 0.70439 0.71604 0.73016 0.74511 0.76395 0.78535 0.78761 0.79994 0.80446 0.82500 0.83068 0.84526 0.85220 0.86444 0.86718 0.88780 0.91942 0.93910 0.96877 0.98785 1.00674 1.02980 1.06659 1.07451 1.09082 1.10743 1.14763 1.18717 1.21128 1.23030 1.27650 1.28993 1.30517 1.33171 1.33469 1.34574 1.38768 1.43044 1.44714 1.46140 1.46472 1.48257 1.51525 1.52732 1.54869 1.55973 1.56981 1.60091 1.62493 1.63380 1.64827 1.65424 1.68228 1.70045 1.72985 1.74574 1.76782 1.76834 1.77887 1.81493 1.84167 1.84482 1.86792 1.88128 1.90609 1.92327 1.96255 1.99535 2.00481 2.04626 2.04969 2.07042 2.11798 2.12585 2.13578 2.15543 2.17979 2.23883 2.27694 2.28532 2.30238 2.32025 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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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10444 0.88456 0.19052 0.22180 0.22521 0.76535 0.47113 0.51030 0.50327 0.47825 0.26074 0.19095 0.17274 0.17946 0.03316 0.05223 0.06120 0.01671 0.01512 0.02307 0.01061 0.00746 0.26549 0.46776 -0.00715 -0.07483 0.00522 0.00618 0.01474 1.10454 0.88457 0.19609 0.23182 0.19850 0.76859 0.48654 0.53864 0.47070 0.50005 0.29758 0.20265 0.09552 0.23363 0.03408 -0.14126 -0.03117 0.02817 0.01408 0.01332 0.00839 0.00936 1.09541 0.89596 0.27186 0.26506 0.24978 0.87535 0.62292 0.61065 0.57961 0.60324 0.45371 0.35464 0.25995 -0.23765 -0.04896 -0.05300 -0.08755 0.01199 0.01200 0.01651 0.00760 0.00670 1.09593 0.89538 0.22616 0.21506 0.29283 0.93933 0.53067 0.51400 0.65377 0.82195 0.30935 0.17828 0.24925 -0.19482 0.02088 0.04695 0.05146 0.01241 0.01134 0.01784 0.01047 0.00934 1.09535 0.89587 0.26869 0.25914 0.26771 0.86861 0.61942 0.60018 0.61279 0.61988 0.42905 0.32940 0.30738 -0.22872 0.03093 0.08909 0.00910 0.00924 0.00901 0.01461 0.00743 0.00681 1.13282 0.85405 0.07112 0.16435 0.21623 0.66909 0.17891 0.35489 0.44494 0.27895 0.03910 0.02880 0.04146 0.05979 0.00828 -0.02014 -0.07239 0.02656 0.02307 0.03997 0.01348 0.01709 0.26058 0.37359 -0.10556 -0.01788 0.01000 0.01486 0.01295 1.10436 0.88489 0.21500 0.18385 0.23953 0.74328 0.52173 0.46083 0.56504 0.51261 0.27018 0.16115 0.34937 0.12063 0.00226 -0.00119 -0.00355 0.01265 0.00612 0.00608 0.01242 0.01775 0.26793 0.46487 0.00977 0.00194 0.00437 0.00399 0.01398 0.26866 0.46595 0.00556 -0.00782 0.01254 0.00333 0.00638 0.26877 0.46818 0.02107 -0.00272 0.00590 0.00962 0.00684 1.10417 0.88495 0.21263 0.22393 0.21809 0.71905 0.50795 0.53181 0.51346 0.54108 0.37302 0.36502 0.36265 0.14408 0.03039 -0.05745 -0.02011 0.00756 0.00606 0.00502 0.00205 0.00897 0.26730 0.47034 0.03642 0.01267 0.00885 0.00779 0.00738 0.26065 0.47454 0.02279 0.00328 0.00962 0.00945 0.00573 0.26690 0.48341 0.06398 0.01854 0.00663 0.00633 0.01177 1.10417 0.88494 0.21064 0.21534 0.22876 0.72054 0.50371 0.50927 0.54178 0.52871 0.37741 0.37028 0.33685 0.12016 -0.00910 -0.00815 -0.04617 0.00665 0.00232 0.00860 0.00706 0.00521 0.26016 0.47799 0.02411 -0.00650 0.01233 0.00576 0.00699 0.26933 0.48416 0.06915 0.00655 0.00769 0.00881 0.00785 0.26485 0.47271 0.04045 0.00766 0.00524 0.01085 0.00837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B H C H H H C H H H C H H H -0.378280 0.322595 -0.144394 0.234211 0.092170 -0.120972 0.429582 0.451458 -0.384969 0.233139 0.245409 0.222333 -0.684410 0.189251 0.213921 0.142440 -0.618964 0.219152 0.146452 0.189876 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 13 17 C C N N N B C C C -0.055684 -0.144394 0.234211 0.092170 0.330486 0.429582 0.315912 -0.138798 -0.063485 1.00000 81.577 -24.199 105.929 9.267 -4.261 102.535 80.634 -15.696 96.968 5.330 0.463 102.357 -33.3729 0.0007 0.0008 0.0009 20.2972 44.9866 76.8414 109.1024 140.4510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.3017 107.5324 137.9357 145.1472 157.4187 197.9606 284.7780 303.1499 347.5842 415.8537 449.3603 499.7958 668.5580 689.1954 714.4361 721.6401 807.4085 838.6025 855.6367 868.2913 916.5565 1028.2491 1089.1188 1105.1814 1124.0417 1164.5538 1182.9987 1223.1925 1275.1114 1341.7857 1361.9211 1372.0310 1409.2131 1438.5894 1451.0716 1453.5059 1473.5903 1480.5851 1486.4631 1493.9093 1515.3240 1527.0258 1641.9363 3018.5187 3019.9571 3092.6782 3094.3963 3099.7633 3137.8378 3140.0879 3197.5553 3216.0852 3298.3822 3630.7192 1.0898 2.8156 1.3083 2.0929 2.2288 1.2924 3.4826 2.5332 3.1329 2.2199 3.0953 3.0809 2.6094 1.4733 7.3467 3.4689 1.1354 1.8482 1.4831 1.3616 2.2041 3.4192 3.7138 1.7838 2.1468 1.3491 2.5679 2.0067 2.1296 1.3623 1.6689 3.5624 3.7870 1.1427 2.0898 1.0970 1.4165 1.1231 1.2494 1.0942 1.2497 1.7223 3.2579 1.0482 1.0484 1.0848 1.0847 1.0317 1.1021 1.1004 1.1076 1.1081 1.1040 1.0846 0.0021 0.0192 0.0147 0.0260 0.0325 0.0298 0.1664 0.1372 0.2230 0.2262 0.3683 0.4534 0.6872 0.4123 2.2094 1.0643 0.4361 0.7658 0.6397 0.6048 1.0909 2.1300 2.5955 1.2837 1.5981 1.0780 2.1173 1.7690 2.0400 1.4451 1.8238 3.9511 4.4309 1.3934 2.5925 1.3655 1.8122 1.4506 1.6265 1.4388 1.6908 2.3662 5.1749 5.6273 5.6334 6.1130 6.1194 5.8408 6.3935 6.3925 6.6720 6.7528 7.0765 8.4234 0.6859 0.2015 0.0210 0.0262 0.5163 0.8093 4.7627 2.3498 1.2494 2.4256 2.8039 4.3573 10.8046 0.9206 4.9793 16.9066 83.5512 15.4752 40.0599 0.6852 28.2005 51.6631 9.8607 34.8045 4.5605 0.9608 47.0322 240.0796 79.4515 45.3970 127.3542 56.4790 13.2634 2.8682 1.8462 2.7323 21.8217 4.9165 26.7308 11.1105 19.6677 11.7128 17.9013 1.6252 4.6479 0.1169 17.7849 2.2873 19.8905 13.4591 0.0955 0.5912 19.7681 208.9778 0.01 0.00 -0.00 0.03 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.01 -0.02 -0.00 -0.05 -0.03 0.00 0.04 0.02 0.00 0.03 0.02 0.00 0.04 0.05 0.01 0.06 0.01 -0.01 0.04 0.01 -0.01 0.10 0.06 -0.03 0.06 -0.04 0.08 -0.04 -0.01 -0.04 -0.04 -0.00 0.00 -0.18 0.59 -0.09 -0.41 -0.34 0.06 0.52 -0.07 0.01 0.13 0.08 -0.02 0.28 0.17 -0.05 0.03 0.02 -0.01 0.02 0.02 -0.01 -0.14 -0.08 0.02 -0.13 -0.07 0.02 0.05 0.03 -0.01 -0.22 -0.13 0.03 0.06 0.04 -0.01 0.04 0.03 -0.01 0.06 0.08 0.02 0.10 0.03 -0.04 0.17 0.09 -0.03 0.25 0.18 -0.05 0.23 0.00 0.05 0.09 0.10 -0.06 -0.16 -0.10 0.04 -0.13 -0.35 0.28 -0.10 -0.03 -0.00 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0.18 0.02 -0.02 0.04 0.01 -0.05 0.04 0.00 0.00 0.04 0.03 -0.01 0.02 -0.01 0.02 0.01 0.01 0.03 0.03 0.03 0.01 0.01 -0.00 0.03 0.02 0.03 -0.04 -0.00 -0.07 -0.02 -0.05 -0.08 -0.04 -0.01 -0.08 -0.06 0.03 -0.09 -0.03 -0.00 -0.00 0.32 0.27 -0.18 0.04 -0.21 0.56 -0.48 -0.18 -0.22 0.04 -0.09 0.01 0.05 -0.13 0.01 0.06 -0.11 0.07 0.03 -0.13 -0.05 0.08 0.08 -0.02 0.13 0.12 -0.03 -0.16 -0.08 0.03 0.20 0.14 -0.05 0.12 0.08 -0.03 -0.11 -0.05 0.02 -0.14 -0.08 0.02 -0.18 -0.10 0.04 -0.14 -0.07 0.02 -0.39 -0.14 0.02 -0.03 -0.38 0.17 -0.31 0.10 -0.08 0.07 -0.00 0.03 0.10 0.11 0.09 0.21 -0.15 -0.11 0.15 0.12 0.08 0.04 -0.02 -0.01 0.08 -0.07 -0.21 0.15 0.03 0.05 0.10 0.01 0.06 -0.02 0.04 -0.02 -0.01 0.01 -0.01 0.02 0.05 -0.04 -0.08 0.04 -0.00 -0.08 0.05 -0.01 -0.02 0.07 -0.04 0.01 -0.03 -0.02 -0.01 0.08 -0.04 -0.03 0.08 -0.06 0.03 0.04 -0.08 -0.06 0.14 -0.10 -0.02 0.08 -0.07 0.10 -0.13 0.19 -0.13 -0.11 0.49 0.10 -0.09 -0.02 0.41 -0.24 0.30 0.07 -0.15 -0.02 0.08 -0.11 -0.10 0.08 -0.22 0.13 0.19 -0.21 -0.11 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