Gaussian 16 GINC-IRENE3532 ZOUBRITL MeQHBC2Cl6_ESP ES64L-G16RevC.01 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.60260000000005 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.7991,1.7173,1.0878;3.1709,2.3954,1.8371;3.0228,.3712,.8528;1.9753,2.113,.1129;1.6626,1.0781,-.6907;2.2936,.0441,-.2668;3.9123,-.6311,1.6069;1.4386,3.435,-.1564;1.853,3.8175,-1.0887;.3543,3.3718,-.2331;1.7112,4.0939,.6657;4.1462,-.4367,3.1953;4.6119,-1.8337,.7951;5.6219,.6127,3.1574;2.8222,.4482,4.0132;4.4508,-1.8996,4.1572;4.8885,-1.4753,-.9272;6.1488,-2.4682,1.4426;3.3052,-3.0703,.9702; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBC2Cl6_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBC2Cl6/Reactant/MeQHBC2 chk=MeQHBC2Cl6_ESP.chk # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosy 1/6=300,8=1,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=1,18=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=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBC2Cl6_ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBC2Cl6_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00401 0.00853 0.00990 0.01247 0.01775 0.01915 0.02503 0.04081 0.05520 0.05982 0.06009 0.06103 0.06280 0.09014 0.09975 0.10622 0.12245 0.13459 0.15299 0.15892 0.16122 0.16868 0.17668 0.17936 0.19066 0.19137 0.19348 0.19700 0.20018 0.20157 0.20424 0.21640 0.22440 0.26033 0.26730 0.28937 0.31724 0.34058 0.34766 0.35255 0.35542 0.37466 0.38000 0.40789 0.43438 0.44444 0.50352 0.54491 0.57332 0.60065 -9.16249852e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.03494 2.61660 2.52516 2.59929 2.90593 2.54557 2.74391 2.42533 3.05595 3.04414 2.05900 2.05759 2.05639 3.42301 3.38307 3.35794 3.36547 3.37214 3.41544 2.31104 2.13428 1.83758 1.85847 2.27052 2.15393 1.92929 2.25589 2.09794 1.88362 1.91548 2.07959 2.08349 2.11994 1.91527 1.90532 1.89498 1.91639 1.91627 1.91543 1.73753 1.98375 2.04633 1.90257 1.92706 1.86145 1.98717 2.04507 1.71963 1.86351 1.92178 1.92214 -3.12287 -0.00589 -0.00722 3.10976 3.13909 0.00988 0.02015 -3.10906 -0.00863 -3.12766 0.53865 -2.58387 -2.63122 0.52945 -0.02620 3.10430 1.96448 -2.21769 -0.13005 -1.16370 0.93732 3.02496 0.02094 -1.57348 0.44663 2.63314 1.54862 -2.71445 -0.52794 0.46052 2.65210 -1.57308 -2.66154 -0.46996 1.58804 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00002 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 0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00000 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 2.03494 2.61660 2.52517 2.59929 2.90593 2.54557 2.74391 2.42533 3.05595 3.04414 2.05900 2.05759 2.05639 3.42301 3.38307 3.35794 3.36547 3.37214 3.41544 2.31104 2.13428 1.83758 1.85847 2.27052 2.15393 1.92929 2.25589 2.09794 1.88362 1.91548 2.07960 2.08349 2.11994 1.91527 1.90532 1.89498 1.91639 1.91627 1.91543 1.73752 1.98375 2.04632 1.90257 1.92706 1.86145 1.98717 2.04508 1.71963 1.86351 1.92179 1.92214 -3.12287 -0.00589 -0.00722 3.10976 3.13909 0.00988 0.02015 -3.10905 -0.00863 -3.12766 0.53864 -2.58387 -2.63123 0.52944 -0.02620 3.10429 1.96442 -2.21775 -0.13011 -1.16375 0.93727 3.02491 0.02093 -1.57350 0.44661 2.63312 1.54860 -2.71448 -0.52796 0.46055 2.65213 -1.57305 -2.66151 -0.46993 1.58807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000117 0.000032 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.804996e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 2 3 4 6 7 5 8 6 12 13 9 10 11 14 15 16 17 18 19 1.0768 1.3846 1.3363 1.3755 1.5378 1.3471 1.452 1.2834 1.6171 1.6109 1.0896 1.0888 1.0882 1.8114 1.7902 1.7769 1.7809 1.7845 1.8074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 132.413 122.2851 105.2856 106.4822 130.0913 123.4112 110.5401 129.253 120.2033 107.9235 109.7487 119.1519 119.3754 121.4634 109.7367 109.1671 108.5745 109.8011 109.7942 109.7459 99.5532 113.6603 117.2458 109.009 110.4122 106.6533 113.8567 117.1741 98.5273 106.7712 110.1101 110.1305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 13 13 13 3 3 3 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 13 13 13 13 13 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 17 18 19 17 18 -178.9271 -0.3375 -0.4137 178.176 179.8565 0.566 1.1547 -178.1358 -0.4943 -179.2018 30.8623 -148.0447 -150.7579 30.3351 -1.5011 177.8632 112.5562 -127.0641 -7.4512 -66.6751 53.7046 173.3176 1.1995 -90.154 25.5898 150.8679 88.7294 -155.5268 -30.2488 26.3857 151.9543 -90.1309 -152.4953 -26.9266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 17 No pseudopotential on this center. 15 17 No pseudopotential on this center. 16 17 No pseudopotential on this center. 17 17 No pseudopotential on this center. 18 17 No pseudopotential on this center. 19 17 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0.000000 1.076844 0.000000 1.384667 2.255723 0.000000 1.336240 2.117114 2.162985 0.000000 2.205275 3.224958 2.175349 1.347098 0.000000 2.211334 3.274865 1.375523 2.127424 1.283381 0.000000 2.650206 3.124439 1.537666 3.676107 3.641593 2.566410 0.000000 2.519791 2.838262 3.593766 1.452017 2.427150 3.498849 5.075566 0.000000 3.169062 3.509954 4.124892 2.089024 2.774702 3.886958 5.594342 1.089574 0.000000 3.234021 3.629381 4.159766 2.081347 2.680004 3.851753 5.662846 1.088826 1.782267 0.000000 2.647557 2.527390 3.951387 2.073444 3.307158 4.196370 5.296739 1.088191 1.781681 1.780543 0.000000 3.300920 3.288844 2.720696 4.551359 4.854269 3.955894 1.617280 5.792662 6.458296 6.374712 5.731819 0.000000 3.997723 4.587763 2.718495 4.795154 4.402780 3.166719 1.610843 6.223734 6.564797 6.803079 6.600515 2.815955 0.000000 3.670389 3.305793 3.482089 4.981694 5.540800 4.808916 2.621805 6.037076 6.519566 6.845091 5.798282 1.811177 3.547613 0.000000 3.188881 2.940803 3.167694 4.324452 4.885487 4.331337 2.853652 5.312287 6.190346 5.715648 5.072521 1.790219 4.331998 2.932174 0.000000 5.023166 5.046636 4.256227 6.211782 6.335904 5.291813 2.898885 7.492633 8.182564 7.990303 7.457776 1.777180 3.366614 2.946687 2.861080 0.000000 4.314956 5.057075 3.171574 4.737553 4.120931 3.078683 2.843861 6.050417 6.103628 6.673486 6.606674 4.315690 1.780851 4.645630 5.690095 5.120867 0.000000 5.372641 5.716483 4.264043 6.338261 6.103525 4.908760 2.898985 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0|13D+1|13D-1|13D+2|13D-2 1.10443 0.88456 0.18845 0.24225 0.20805 0.76492 0.45712 0.53619 0.47899 0.43772 0.24892 0.19175 0.22368 0.11122 0.02178 0.11184 -0.01312 0.01446 0.01272 0.02159 0.01569 0.01369 0.26899 0.46718 0.01734 0.01688 0.00653 0.00820 0.01091 1.10436 0.88473 0.20557 0.22896 0.20610 0.75109 0.50472 0.52689 0.49380 0.43953 0.29071 0.18677 0.22623 0.22137 0.05942 0.01337 0.08120 0.01716 0.01315 0.01690 0.01106 0.01417 1.09539 0.89596 0.27472 0.25194 0.26306 0.87022 0.62517 0.58766 0.60476 0.61154 0.43940 0.31089 0.36054 -0.25913 -0.07317 -0.08058 -0.05474 0.01112 0.00619 0.01378 0.01062 0.01004 1.09595 0.89539 0.25798 0.20769 0.26694 0.93561 0.58544 0.50251 0.60427 0.81373 0.36802 0.12657 0.32893 -0.18783 0.05515 0.00324 0.06549 0.00858 0.00765 0.01927 0.01013 0.01407 1.09583 0.89545 0.21804 0.29000 0.23826 0.91911 0.51263 0.64246 0.55277 0.78990 0.31266 0.33856 0.30881 0.00084 -0.00250 -0.02572 -0.06330 0.01023 0.00570 0.01097 0.01051 0.01182 1.13288 0.85400 0.10758 0.14233 0.19604 0.67074 0.24472 0.30416 0.40582 0.28362 0.07873 0.09198 -0.07611 -0.10069 0.17415 0.24636 0.18981 0.03163 0.01671 0.02441 0.01448 0.02060 1.10433 0.88494 0.22577 0.18212 0.23173 0.74026 0.53941 0.45616 0.54763 0.47954 0.31896 0.14568 0.33524 0.10086 -0.00020 -0.00360 0.00765 0.01117 0.00521 0.01337 0.01643 0.01196 0.27051 0.47359 0.01823 -0.00693 0.00586 0.00456 0.01147 0.27021 0.47236 0.02118 -0.00319 0.01377 0.00311 0.00506 0.27064 0.48157 0.04161 -0.00273 0.00524 0.00744 0.00965 1.10530 0.88477 0.15617 0.15947 0.22423 0.77201 0.44269 0.44571 0.55620 0.72587 0.32580 0.33418 0.38875 -0.93302 0.09767 0.11440 0.10945 0.01839 0.01774 0.02067 0.02155 0.02655 1.10527 0.88480 0.16311 0.20104 0.17731 0.77152 0.45805 0.51528 0.47672 0.71514 0.31802 0.37374 0.34960 -0.89228 0.17517 0.10287 0.08058 0.02536 0.02192 0.01712 0.01754 0.02398 0.77760 1.18729 0.89590 1.08691 1.00917 1.05674 0.28116 0.03239 -0.03601 -0.04299 1.54742 1.54399 1.54084 0.41862 0.42507 0.43112 0.32744 0.36297 0.39371 0.85848 0.96738 1.07754 0.26557 0.38589 0.49206 0.00402 0.00355 0.00195 0.00443 0.01153 0.77759 1.18732 0.89549 1.08747 1.00760 1.05334 -0.11961 -0.02139 -0.05725 -0.04901 1.54639 1.54296 1.54251 0.42048 0.42695 0.42782 0.33891 0.37345 0.37803 0.88395 0.99839 1.01425 0.28882 0.42317 0.43238 0.00306 0.00727 0.00408 0.00404 0.00800 0.77759 1.18731 0.89555 1.08736 1.00958 1.04906 -0.22601 -0.04660 -0.02506 0.00590 1.54051 1.54776 1.54362 0.43158 0.41786 0.42569 0.39833 0.32562 0.36713 1.07891 0.83523 0.97577 0.48124 0.22507 0.40550 0.00325 0.00185 0.01174 0.00700 0.00387 0.77759 1.18731 0.89552 1.08741 1.00911 1.05164 -0.10203 -0.06918 -0.04089 0.02831 1.54038 1.54073 1.55078 0.43178 0.43114 0.41224 0.40022 0.39656 0.29364 1.07896 1.06788 0.74641 0.47967 0.49687 0.15083 0.01546 0.00468 0.00587 0.00037 0.00081 0.77759 1.18732 0.89554 1.08737 1.00837 1.05138 -0.25597 -0.01282 -0.01499 -0.05757 1.54875 1.54184 1.54126 0.41604 0.42913 0.43004 0.31447 0.38407 0.39218 0.81094 1.04169 1.04218 0.20210 0.46923 0.44883 0.00373 0.00715 0.00174 0.00691 0.00751 0.77761 1.18729 0.89591 1.08691 1.01042 1.05712 0.22731 -0.00943 0.03846 -0.06804 1.54600 1.54582 1.54047 0.42129 0.42172 0.43171 0.34270 0.34243 0.39901 0.90219 0.91776 1.08053 0.30187 0.34199 0.49706 0.00445 0.00221 0.00224 0.00483 0.01208 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C C Cl Cl Cl Cl Cl Cl -0.276902 0.203972 -0.497251 0.224623 0.015208 -0.073039 -0.053939 -0.354613 0.222700 0.217505 0.186587 -0.014544 -0.081862 -0.311735 0.173525 0.257762 0.129905 0.294009 -0.261912 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 77 78 79 80 81 82 83 84 85 86 O O O O O V V V V V -0.395239 -0.394180 -0.386141 -0.370944 -0.358844 -0.031131 0.017208 0.028384 0.036366 0.042128 2.328770 2.082345 2.461930 2.285730 1.699333 1.600246 2.212324 2.257282 0.297028 1.457593 3.135985828018D+03 -0.9604 6.3081 1.2611 6.5042 -134.6687 -110.2849 -132.8499 15.2700 0.7245 2.1276 -8.7342 15.6496 -6.9154 15.2700 0.7245 2.1276 -1516.9277 251.3725 -623.5410 -468.3830 111.6104 -200.7294 -509.4028 65.2760 -188.5036 4.8377 -13228.4973 -2504.2889 -4381.8593 1478.5076 -2540.1218 1421.5282 389.4726 -2675.6670 395.5994 -2599.9820 -2941.4541 -1124.9448 143.0115 -807.5497 427.3150 0 -3143.2109422 4.711E-9 3.697E-6 -6.4936588,11.63512,-5.1414613,11.352906,0.538624,1.581802 C01 [X(C5H4B1Cl6N3)] -0.3778631 2.4817895 0.4961613 -0.000000067 0.000000065 -0.000001785 -0.000001896 0.000000639 -0.000001456 0.000000603 -0.000000237 -0.000000131 0.000002261 -0.000000867 -0.000004048 0.000004242 -0.000001522 -0.000004026 0.000003241 -0.000001093 -0.000001636 -0.000001281 0.000000426 0.000002766 0.000002854 -0.000001052 -0.000006423 0.000005107 -0.000001808 -0.000005736 0.000003042 -0.000001182 -0.000009026 0.000000832 -0.000000404 -0.000006307 -0.000005190 0.000001452 0.000003279 0.000000673 -0.000000236 0.000005302 -0.000004862 0.000001900 0.000005799 -0.000007052 0.000002480 -0.000000656 -0.000007267 0.000002543 0.000005229 0.000005074 -0.000001443 0.000005926 -0.000000720 0.000000333 0.000009740 0.000000407 0.000000007 0.000003189 325.60260000000005 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.7993,1.7176,1.0877;3.1712,2.3958,1.8369;3.0231,.3714,.8529;1.9751,2.1129,.113;1.6624,1.0778,-.6903;2.2937,.044,-.2663;3.9125,-.6309,1.6071;1.4384,3.4349,-.1565;1.8529,3.8173,-1.0887;.3541,3.3716,-.2335;1.7107,4.0938,.6656;4.146,-.437,3.1955;4.6118,-1.8337,.7952;5.6221,.6123,3.1565;2.8225,.4486,4.0134;4.4507,-1.8996,4.1575;4.8896,-1.4744,-.9269;6.1482,-2.4693,1.443;3.3047,-3.0698,.969; Gaussian 16 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.60260000000005 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.7991,1.7173,1.0878;3.1709,2.3954,1.8371;3.0228,.3712,.8528;1.9753,2.113,.1129;1.6626,1.0781,-.6907;2.2936,.0441,-.2668;3.9123,-.6311,1.6069;1.4386,3.435,-.1564;1.853,3.8175,-1.0887;.3543,3.3718,-.2331;1.7112,4.0939,.6657;4.1462,-.4367,3.1953;4.6119,-1.8337,.7951;5.6219,.6127,3.1574;2.8222,.4482,4.0132;4.4508,-1.8996,4.1572;4.8885,-1.4753,-.9272;6.1488,-2.4682,1.4426;3.3052,-3.0703,.9702; nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBC2Cl6/Reactant/MeQHBC2 chk=MeQHBC2Cl6_NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQCNBF2_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBC2Cl6_NBO.chk" Charge = 0 Multiplicity = 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 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 17 No pseudopotential on this center. 15 17 No pseudopotential on this center. 16 17 No pseudopotential on this center. 17 17 No pseudopotential on this center. 18 17 No pseudopotential on this center. 19 17 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0.000000 1.076844 0.000000 1.384667 2.255723 0.000000 1.336240 2.117114 2.162985 0.000000 2.205275 3.224958 2.175349 1.347098 0.000000 2.211334 3.274865 1.375523 2.127424 1.283381 0.000000 2.650206 3.124439 1.537666 3.676107 3.641593 2.566410 0.000000 2.519791 2.838262 3.593766 1.452017 2.427150 3.498849 5.075566 0.000000 3.169062 3.509954 4.124892 2.089024 2.774702 3.886958 5.594342 1.089574 0.000000 3.234021 3.629381 4.159766 2.081347 2.680004 3.851753 5.662846 1.088826 1.782267 0.000000 2.647557 2.527390 3.951387 2.073444 3.307158 4.196370 5.296739 1.088191 1.781681 1.780543 0.000000 3.300920 3.288844 2.720696 4.551359 4.854269 3.955894 1.617280 5.792662 6.458296 6.374712 5.731819 0.000000 3.997723 4.587763 2.718495 4.795154 4.402780 3.166719 1.610843 6.223734 6.564797 6.803079 6.600515 2.815955 0.000000 3.670389 3.305793 3.482089 4.981694 5.540800 4.808916 2.621805 6.037076 6.519566 6.845091 5.798282 1.811177 3.547613 0.000000 3.188881 2.940803 3.167694 4.324452 4.885487 4.331337 2.853652 5.312287 6.190346 5.715648 5.072521 1.790219 4.331998 2.932174 0.000000 5.023166 5.046636 4.256227 6.211782 6.335904 5.291813 2.898885 7.492633 8.182564 7.990303 7.457776 1.777180 3.366614 2.946687 2.861080 0.000000 4.314956 5.057075 3.171574 4.737553 4.120931 3.078683 2.843861 6.050417 6.103628 6.673486 6.606674 4.315690 1.780851 4.645630 5.690095 5.120867 0.000000 5.372641 5.716483 4.264043 6.338261 6.103525 4.908760 2.898985 7.719524 8.023208 8.395835 7.959681 3.348080 1.784337 3.565177 5.116616 3.251992 2.861862 0.000000 4.815758 5.535698 3.455093 5.419449 4.760863 3.500388 2.593077 6.860985 7.334159 7.187278 7.345691 3.548921 1.807601 4.869925 4.676914 3.583366 2.941294 2.944799 0.000000 0.3954584 0.2933362 0.2137339 1 -3143.21094206 PT2179.600S Tue Mar 9 12:11:45 2021 -101.73981 -14.54978 -14.51007 -14.47773 -10.47868 -10.47142 -10.35895 -10.34802 -10.32112 -9.62760 -9.61979 -9.61943 -9.61827 -9.61283 -9.60901 -7.37704 -7.36949 -7.36893 -7.36815 -7.36689 -7.36642 -7.36261 -7.35889 -7.35883 -7.35881 -7.35848 -7.35808 -7.35719 -7.35688 -7.35179 -7.35149 -7.34802 -7.34753 -6.93285 -1.23356 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Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 17 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 18 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 19 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 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 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|16 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|17 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|18 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|19 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10443 0.88456 0.18844 0.24224 0.20806 0.76494 0.45710 0.53619 0.47899 0.43769 0.24900 0.19171 0.22361 0.11081 0.02174 0.11177 -0.01312 0.01446 0.01272 0.02160 0.01568 0.01369 0.26899 0.46717 0.01733 0.01694 0.00653 0.00819 0.01091 1.10436 0.88473 0.20557 0.22896 0.20610 0.75109 0.50473 0.52690 0.49380 0.43957 0.29080 0.18678 0.22617 0.22199 0.05960 0.01343 0.08131 0.01717 0.01315 0.01690 0.01105 0.01416 1.09539 0.89596 0.27473 0.25194 0.26305 0.87022 0.62519 0.58767 0.60473 0.61156 0.43947 0.31092 0.36046 -0.25916 -0.07319 -0.08056 -0.05471 0.01112 0.00619 0.01378 0.01062 0.01004 1.09595 0.89539 0.25795 0.20771 0.26695 0.93561 0.58539 0.50252 0.60430 0.81372 0.36804 0.12658 0.32888 -0.18774 0.05513 0.00312 0.06552 0.00858 0.00765 0.01927 0.01013 0.01407 1.09583 0.89545 0.21803 0.28999 0.23828 0.91912 0.51261 0.64244 0.55282 0.78992 0.31273 0.33850 0.30878 0.00078 -0.00253 -0.02578 -0.06324 0.01023 0.00570 0.01097 0.01051 0.01182 1.13288 0.85400 0.10765 0.14230 0.19601 0.67074 0.24482 0.30407 0.40578 0.28355 0.07864 0.09193 -0.07599 -0.10094 0.17408 0.24608 0.18966 0.03162 0.01670 0.02440 0.01449 0.02059 1.10433 0.88494 0.22577 0.18211 0.23174 0.74026 0.53941 0.45615 0.54764 0.47954 0.31896 0.14567 0.33525 0.10088 -0.00021 -0.00359 0.00764 0.01117 0.00520 0.01336 0.01643 0.01196 0.27051 0.47359 0.01823 -0.00693 0.00586 0.00456 0.01147 0.27021 0.47236 0.02117 -0.00321 0.01377 0.00311 0.00506 0.27064 0.48157 0.04161 -0.00273 0.00524 0.00744 0.00965 1.10530 0.88477 0.15619 0.15946 0.22420 0.77202 0.44273 0.44569 0.55616 0.72579 0.32576 0.33423 0.38887 -0.93330 0.09759 0.11418 0.10939 0.01838 0.01775 0.02066 0.02155 0.02655 1.10527 0.88480 0.16312 0.20104 0.17731 0.77151 0.45807 0.51526 0.47672 0.71519 0.31807 0.37378 0.34951 -0.89202 0.17527 0.10246 0.08070 0.02537 0.02192 0.01712 0.01754 0.02397 0.77760 1.18729 0.89590 1.08691 1.00917 1.05669 0.28145 0.03238 -0.03592 -0.04299 1.54742 1.54399 1.54084 0.41862 0.42506 0.43112 0.32745 0.36295 0.39374 0.85847 0.96729 1.07760 0.26555 0.38576 0.49220 0.00402 0.00355 0.00195 0.00443 0.01154 0.77759 1.18732 0.89549 1.08747 1.00760 1.05334 -0.11953 -0.02132 -0.05728 -0.04901 1.54639 1.54296 1.54250 0.42048 0.42695 0.42782 0.33887 0.37349 0.37803 0.88382 0.99851 1.01426 0.28868 0.42330 0.43240 0.00306 0.00727 0.00408 0.00404 0.00800 0.77759 1.18731 0.89556 1.08736 1.00957 1.04909 -0.22565 -0.04657 -0.02504 0.00594 1.54051 1.54776 1.54362 0.43158 0.41785 0.42569 0.39833 0.32561 0.36713 1.07890 0.83521 0.97580 0.48132 0.22509 0.40564 0.00325 0.00185 0.01173 0.00700 0.00387 0.77759 1.18731 0.89552 1.08741 1.00911 1.05163 -0.10246 -0.06922 -0.04091 0.02824 1.54038 1.54073 1.55078 0.43179 0.43115 0.41223 0.40025 0.39659 0.29359 1.07905 1.06796 0.74623 0.47974 0.49694 0.15062 0.01548 0.00468 0.00586 0.00037 0.00080 0.77759 1.18732 0.89554 1.08737 1.00837 1.05137 -0.25584 -0.01270 -0.01501 -0.05757 1.54876 1.54184 1.54126 0.41603 0.42914 0.43004 0.31441 0.38412 0.39219 0.81074 1.04183 1.04222 0.20187 0.46935 0.44883 0.00373 0.00715 0.00173 0.00692 0.00750 0.77761 1.18729 0.89591 1.08691 1.01042 1.05714 0.22755 -0.00952 0.03859 -0.06810 1.54599 1.54583 1.54047 0.42129 0.42171 0.43171 0.34273 0.34238 0.39901 0.90234 0.91767 1.08050 0.30207 0.34194 0.49705 0.00444 0.00221 0.00224 0.00483 0.01207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C C Cl Cl Cl Cl Cl Cl -0.276318 0.203928 -0.498291 0.224578 0.015257 -0.072940 -0.053070 -0.354621 0.222694 0.217534 0.186587 -0.013914 -0.081992 -0.312053 0.173395 0.257090 0.130538 0.293893 -0.262296 -0.00000 alpha 77 78 79 80 81 82 83 84 85 86 O O O O O V V V V V -0.395237 -0.394187 -0.386157 -0.370944 -0.358861 -0.031169 0.017234 0.028370 0.036364 0.042122 2.329171 2.082245 2.462606 2.285864 1.699369 1.600000 2.212054 2.257412 0.297026 1.457820 3.135985836188D+03 -0.9606 6.3092 1.2580 6.5047 -134.6660 -110.2854 -132.8690 15.2709 0.7097 2.1343 -8.7259 15.6548 -6.9289 15.2709 0.7097 2.1343 -1516.8703 251.3944 -623.6386 -468.3733 111.5991 -200.7916 -509.4786 65.3020 -188.5160 4.8653 -13227.7417 -2504.3375 -4382.4519 1478.3254 -2540.3912 1421.5425 389.4559 -2676.1269 395.7192 -2599.9136 -2941.7848 -1125.0589 143.1253 -807.6254 427.4343 GINC-IRENE3532 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQCNBF2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-3143.2109421 RMSD=3.041e-09 Dipole=-0.3779103,2.4822405,0.4949286 Quadrupole=-6.4874953,11.638945,-5.1514497,11.3535608,0.5276117,1.5868333 PG=C01 [X(C5H4B1Cl6N3)] 0 2.7990517276 1.7172967828 1.0877799473 0 3.1709184438 2.3953941113 1.8371079942 0 3.0227833342 0.3711844927 0.8527723818 0 1.9753346456 2.1129939141 0.1128690213 0 1.6626255744 1.0780582214 -0.6907439808 0 2.293604391 0.0440519408 -0.2667573288 0 3.9122607155 -0.6310789146 1.6069047125 0 1.4386249193 3.4350362196 -0.1563901751 0 1.8529637914 3.8174663254 -1.0887221098 0 0.3543465528 3.3718369073 -0.2331313495 0 1.7112414604 4.0938600186 0.6656752011 0 4.1461547462 -0.4366796825 3.1953305736 0 4.6118894023 -1.8337264265 0.7951321389 0 5.6218546062 0.6127173097 3.1574275749 0 2.8221584126 0.448228397 4.0131673969 0 4.4508073331 -1.8996484853 4.15724417 0 4.8885262292 -1.4753167261 -0.9272048623 0 6.1487619267 -2.4682483441 1.4426366995 0 3.3051568776 -3.0703488715 0.9701674342 Gaussian 16 GINC-IRENE3489 ZOUBRITL MeQHBC2Cl6 ES64L-G16RevC.01 8-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 325.60260000000005 0 1 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.5973,1.677,1.1662;2.6355,2.2234,2.0932;3.1513,.4569,.7823;1.9403,2.1153,.0997;2.0556,1.2308,-.9301;2.7681,.253,-.5317;3.9976,-.5163,1.5493;1.1744,3.3364,-.0809;1.6297,3.9349,-.8687;.1517,3.0816,-.3545;1.1802,3.8902,.8556;4.4329,-.2644,3.0817;4.506,-1.8854,.8543;6.1842,-.1791,3.2341;3.807,1.2261,3.7776;3.8729,-1.5658,4.1259;5.4258,-1.5605,-.6106;5.5407,-2.8726,1.8802;3.1379,-2.8986,.4077; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBC2Cl6.log nprocshared=64 mem=30GB chk=MeQHBC2Cl6.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 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 6/15=8,20=3,28=1,96=20/1,2 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 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBC2Cl6 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 2 3 4 6 7 5 8 6 12 13 9 10 11 14 15 16 17 18 19 1.0767 1.3939 1.327 1.3838 1.5006 1.3623 1.4526 1.2737 1.6128 1.6174 1.0891 1.0889 1.088 1.76 1.76 1.76 1.76 1.76 1.76 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 131.8504 122.8098 105.3398 106.2831 130.6228 123.0939 110.5565 129.6836 119.7598 108.0191 109.8015 122.4514 120.4395 117.108 109.3601 109.2542 108.5512 109.8432 109.912 109.8961 111.0048 114.3274 111.2413 106.1797 107.5199 106.169 111.449 114.1492 110.61 106.3489 107.5349 106.3793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 13 13 13 3 3 3 12 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 13 13 13 13 13 13 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 17 18 19 17 18 19 179.9315 0.1091 -0.0197 -179.8421 -179.9346 0.1833 0.0221 -179.8599 0.0106 179.8497 -0.082 179.5347 -179.8786 -0.2619 -0.0162 179.8792 118.2971 -121.4483 -1.6163 -61.5757 58.6789 178.5109 0.0028 -118.9806 1.096 121.3354 61.3906 -178.5328 -58.2934 57.1112 177.6144 -62.4658 -123.2522 -2.749 117.1708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00429 0.00831 0.01639 0.01740 0.01924 0.02312 0.03512 0.04420 0.05328 0.06325 0.07660 0.07790 0.07805 0.12468 0.13681 0.15522 0.15958 0.16031 0.16059 0.16822 0.17820 0.20637 0.22809 0.23948 0.24750 0.25103 0.25701 0.26119 0.27354 0.27790 0.28539 0.29413 0.29590 0.30792 0.31676 0.33231 0.34915 0.34944 0.35056 0.36314 0.36654 0.38238 0.42418 0.45104 0.47796 0.51178 0.58339 0.62468 0.70509 0.73907 -1.17326137e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.03494 2.61664 2.52513 2.59936 2.90577 2.54565 2.74391 2.42524 3.05622 3.04405 2.05900 2.05758 2.05638 3.42263 3.38302 3.35838 3.36532 3.37191 3.41587 2.31105 2.13423 1.83761 1.85843 2.27036 2.15412 1.92926 2.25592 2.09795 1.88365 1.91548 2.07945 2.08371 2.11985 1.91525 1.90531 1.89499 1.91639 1.91628 1.91544 1.73851 1.98356 2.04592 1.90260 1.92689 1.86129 1.98733 2.04509 1.71933 1.86370 1.92158 1.92222 -3.12264 -0.00612 -0.00730 3.10923 3.13894 0.00935 0.02027 -3.10932 -0.00861 -3.12723 0.53830 -2.58361 -2.63209 0.52918 -0.02631 3.10453 1.96531 -2.21688 -0.12923 -1.16327 0.93772 3.02537 0.02099 -1.57323 0.44739 2.63312 1.54825 -2.71431 -0.52858 0.45942 2.65145 -1.57383 -2.66201 -0.46999 1.58792 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00000 0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00007 -0.00003 -0.00003 -0.00013 0.00007 0.00000 0.00000 0.00001 0.00009 0.00009 -0.00022 0.00010 0.00005 -0.00019 -0.00009 0.00008 0.00001 0.00000 0.00024 -0.00024 -0.00002 0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00009 -0.00008 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00049 0.00005 0.00028 -0.00000 0.00007 0.00006 -0.00015 -0.00024 0.00052 -0.00005 -0.00003 -0.00000 -0.00026 -0.00001 -0.00002 0.00023 0.00018 0.00028 -0.00003 0.00007 0.00006 -0.00017 0.00000 -0.00030 0.00030 -0.00001 0.00007 -0.00001 -0.00010 -0.00010 -0.00010 0.00000 0.00001 0.00001 -0.00008 -0.00005 -0.00031 0.00007 0.00027 0.00001 0.00039 0.00035 -0.00008 0.00015 0.00004 -0.00039 -0.00016 0.00000 -0.00001 0.00002 -0.00004 0.00005 -0.00005 0.00001 0.00005 -0.00005 -0.00003 -0.00000 0.00000 -0.00000 0.00003 0.00003 -0.00007 -0.00000 0.00002 -0.00004 0.00003 -0.00000 -0.00002 0.00002 -0.00010 0.00007 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00011 0.00009 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00011 0.00000 0.00004 0.00000 0.00003 0.00003 0.00002 0.00012 -0.00019 -0.00005 0.00011 -0.00002 -0.00001 -0.00005 0.00006 0.00002 0.00003 0.00009 -0.00003 0.00003 -0.00007 -0.00003 0.00037 0.00023 0.00032 0.00019 -0.00001 -0.00007 -0.00001 -0.00001 -0.00000 0.00005 0.00006 0.00007 0.00005 -0.00003 -0.00009 -0.00001 0.00010 0.00005 0.00013 0.00025 0.00031 0.00022 0.00011 0.00017 0.00008 -0.00000 -0.00003 0.00001 -0.00004 0.00010 0.00001 -0.00002 0.00002 -0.00018 0.00004 -0.00000 0.00001 0.00000 0.00011 0.00013 -0.00029 0.00009 0.00008 -0.00024 -0.00006 0.00008 -0.00001 0.00003 0.00015 -0.00017 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00060 0.00006 0.00031 0.00000 0.00010 0.00009 -0.00012 -0.00012 0.00033 -0.00010 0.00008 -0.00002 -0.00027 -0.00006 0.00004 0.00025 0.00021 0.00037 -0.00006 0.00010 -0.00001 -0.00021 0.00037 -0.00007 0.00062 0.00018 0.00006 -0.00008 -0.00012 -0.00011 -0.00010 0.00006 0.00007 0.00007 -0.00003 -0.00008 -0.00039 0.00007 0.00037 0.00005 0.00051 0.00060 0.00023 0.00037 0.00015 -0.00022 -0.00008 2.03494 2.61661 2.52514 2.59932 2.90587 2.54566 2.74390 2.42526 3.05604 3.04409 2.05900 2.05759 2.05639 3.42274 3.38315 3.35810 3.36541 3.37198 3.41563 2.31099 2.13431 1.83760 1.85846 2.27051 2.15394 1.92926 2.25595 2.09792 1.88363 1.91548 2.07947 2.08369 2.11986 1.91525 1.90533 1.89500 1.91638 1.91627 1.91543 1.73791 1.98362 2.04623 1.90260 1.92698 1.86137 1.98721 2.04497 1.71966 1.86360 1.92166 1.92220 -3.12291 -0.00618 -0.00725 3.10948 3.13914 0.00972 0.02020 -3.10922 -0.00862 -3.12743 0.53867 -2.58367 -2.63148 0.52936 -0.02625 3.10445 1.96519 -2.21699 -0.12933 -1.16322 0.93779 3.02545 0.02096 -1.57331 0.44700 2.63319 1.54862 -2.71425 -0.52806 0.46002 2.65168 -1.57346 -2.66186 -0.47021 1.58784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.001249 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.584356e-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 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 2 3 4 6 7 5 8 6 12 13 9 10 11 14 15 16 17 18 19 1.0768 1.3847 1.3362 1.3755 1.5377 1.3471 1.452 1.2834 1.6173 1.6108 1.0896 1.0888 1.0882 1.8112 1.7902 1.7772 1.7809 1.7843 1.8076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 132.4136 122.2825 105.2872 106.4801 130.0823 123.4217 110.5382 129.2548 120.2035 107.9253 109.7491 119.1435 119.3881 121.4585 109.736 109.1661 108.5751 109.8008 109.7948 109.7466 99.6091 113.6497 117.2223 109.0108 110.4027 106.6439 113.8657 117.1751 98.5103 106.782 110.0984 110.135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 13 13 13 3 3 3 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 13 13 13 13 13 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 17 18 19 17 18 -178.9142 -0.3506 -0.4181 178.1456 179.848 0.5358 1.1612 -178.151 -0.4936 -179.1769 30.8425 -148.0297 -150.8078 30.32 -1.5073 177.8764 112.604 -127.0177 -7.4041 -66.6507 53.7276 173.3412 1.2027 -90.1397 25.6337 150.8669 88.7083 -155.5184 -30.2851 26.323 151.9168 -90.1738 -152.5222 -26.9284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 17 No pseudopotential on this center. 15 17 No pseudopotential on this center. 16 17 No pseudopotential on this center. 17 17 No pseudopotential on this center. 18 17 No pseudopotential on this center. 19 17 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.60260000000005 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.5973,1.677,1.1661;2.6355,2.2234,2.0932;3.1513,.4569,.7823;1.9403,2.1153,.0997;2.0556,1.2308,-.9301;2.7681,.253,-.5317;3.9976,-.5163,1.5493;1.1744,3.3364,-.0809;1.6297,3.9349,-.8687;.1517,3.0816,-.3545;1.1802,3.8902,.8556;4.4329,-.2644,3.0817;4.506,-1.8854,.8543;6.1842,-.1791,3.2341;3.8069,1.2261,3.7776;3.8729,-1.5658,4.1259;5.4258,-1.5605,-.6106;5.5407,-2.8726,1.8802;3.1379,-2.8986,.4077; 0.000000 1.076743 0.000000 1.393908 2.259445 0.000000 1.327028 2.113965 2.163947 0.000000 2.210565 3.234410 2.175223 1.362349 0.000000 2.222535 3.284818 1.383835 2.133522 1.273724 0.000000 2.630270 3.107595 1.500564 3.641302 3.601542 2.536595 0.000000 2.516549 2.846023 3.597818 1.452640 2.435318 3.499970 5.046855 0.000000 3.189800 3.565580 4.139739 2.084519 2.738109 3.868547 5.591693 1.089097 0.000000 3.204080 3.591211 4.144742 2.083076 2.716876 3.857143 5.600012 1.088940 1.782432 0.000000 2.646334 2.535354 3.959619 2.073530 3.320724 4.204190 5.276064 1.087987 1.782404 1.782102 0.000000 3.287515 3.224418 2.729493 4.557199 4.897083 4.012012 1.612827 5.795232 6.410721 6.428959 5.726847 0.000000 4.053554 4.681452 2.706810 4.812261 4.347346 3.084550 1.617390 6.264245 6.717000 6.715069 6.664783 2.755803 0.000000 4.537379 4.434791 3.951541 5.753229 6.031084 5.102790 2.780964 6.960304 7.382548 7.739625 6.874440 1.760000 3.375128 0.000000 2.913070 2.281226 3.161223 4.219175 5.022831 4.538287 2.835052 5.125490 5.802179 5.820421 4.747161 1.760000 4.326171 2.814516 0.000000 4.571977 4.474488 3.973897 5.787521 6.056920 5.120764 2.784893 7.000682 7.761134 7.451115 6.907537 1.760000 3.347567 2.839046 2.814318 0.000000 4.651752 5.423483 3.344135 5.115138 4.387696 3.218480 2.792025 6.506455 6.684068 7.030702 7.062975 4.037192 1.760000 4.155165 5.444440 4.984563 0.000000 5.465566 5.869815 4.242662 6.404059 6.073024 4.824359 2.835970 7.839715 8.318327 8.335904 8.111720 3.077926 1.760000 3.082552 4.837901 3.087428 2.817633 0.000000 4.669462 5.415566 3.376385 5.164142 4.473612 3.309404 2.778055 6.555049 7.113425 6.727631 7.079673 3.970725 1.760000 4.966324 5.368156 4.017691 2.839319 2.818193 0.000000 0.4011314 0.2962494 0.2106725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.60260000000005 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.7991,1.7173,1.0878;3.1709,2.3954,1.8371;3.0228,.3712,.8528;1.9753,2.113,.1129;1.6626,1.0781,-.6907;2.2936,.0441,-.2668;3.9123,-.6311,1.6069;1.4386,3.435,-.1564;1.853,3.8175,-1.0887;.3543,3.3718,-.2331;1.7112,4.0939,.6657;4.1462,-.4367,3.1953;4.6119,-1.8337,.7951;5.6219,.6127,3.1574;2.8222,.4482,4.0132;4.4508,-1.8996,4.1572;4.8885,-1.4753,-.9272;6.1488,-2.4682,1.4426;3.3052,-3.0703,.9702; 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 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 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|16 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|17 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|18 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|19 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10443 0.88456 0.18844 0.24224 0.20806 0.76494 0.45710 0.53619 0.47899 0.43769 0.24900 0.19171 0.22361 0.11081 0.02174 0.11177 -0.01312 0.01446 0.01272 0.02160 0.01568 0.01369 0.26899 0.46717 0.01733 0.01694 0.00653 0.00819 0.01091 1.10436 0.88473 0.20557 0.22896 0.20610 0.75109 0.50473 0.52690 0.49380 0.43957 0.29080 0.18678 0.22617 0.22199 0.05960 0.01343 0.08131 0.01717 0.01315 0.01690 0.01105 0.01416 1.09539 0.89596 0.27473 0.25194 0.26305 0.87022 0.62519 0.58767 0.60473 0.61156 0.43947 0.31092 0.36046 -0.25916 -0.07319 -0.08056 -0.05471 0.01112 0.00619 0.01378 0.01062 0.01004 1.09595 0.89539 0.25795 0.20771 0.26695 0.93561 0.58539 0.50252 0.60430 0.81372 0.36804 0.12658 0.32888 -0.18774 0.05513 0.00312 0.06552 0.00858 0.00765 0.01927 0.01013 0.01407 1.09583 0.89545 0.21803 0.28999 0.23828 0.91912 0.51261 0.64244 0.55282 0.78992 0.31273 0.33850 0.30878 0.00078 -0.00253 -0.02578 -0.06324 0.01023 0.00570 0.01097 0.01051 0.01182 1.13288 0.85400 0.10765 0.14230 0.19601 0.67074 0.24482 0.30407 0.40578 0.28355 0.07864 0.09193 -0.07599 -0.10094 0.17408 0.24608 0.18966 0.03162 0.01670 0.02440 0.01449 0.02059 1.10433 0.88494 0.22577 0.18211 0.23174 0.74026 0.53941 0.45615 0.54764 0.47954 0.31896 0.14567 0.33525 0.10088 -0.00021 -0.00359 0.00764 0.01117 0.00520 0.01336 0.01643 0.01196 0.27051 0.47359 0.01823 -0.00693 0.00586 0.00456 0.01147 0.27021 0.47236 0.02117 -0.00321 0.01377 0.00311 0.00506 0.27064 0.48157 0.04161 -0.00273 0.00524 0.00744 0.00965 1.10530 0.88477 0.15619 0.15946 0.22420 0.77202 0.44273 0.44569 0.55616 0.72579 0.32576 0.33423 0.38887 -0.93330 0.09759 0.11418 0.10939 0.01838 0.01775 0.02066 0.02155 0.02655 1.10527 0.88480 0.16312 0.20104 0.17731 0.77151 0.45807 0.51526 0.47672 0.71519 0.31807 0.37378 0.34951 -0.89202 0.17527 0.10246 0.08070 0.02537 0.02192 0.01712 0.01754 0.02397 0.77760 1.18729 0.89590 1.08691 1.00917 1.05669 0.28145 0.03238 -0.03592 -0.04299 1.54742 1.54399 1.54084 0.41862 0.42506 0.43112 0.32745 0.36295 0.39374 0.85847 0.96729 1.07760 0.26555 0.38576 0.49220 0.00402 0.00355 0.00195 0.00443 0.01154 0.77759 1.18732 0.89549 1.08747 1.00760 1.05334 -0.11953 -0.02132 -0.05728 -0.04901 1.54639 1.54296 1.54250 0.42048 0.42695 0.42782 0.33887 0.37349 0.37803 0.88382 0.99851 1.01426 0.28868 0.42330 0.43240 0.00306 0.00727 0.00408 0.00404 0.00800 0.77759 1.18731 0.89556 1.08736 1.00957 1.04909 -0.22565 -0.04657 -0.02504 0.00594 1.54051 1.54776 1.54362 0.43158 0.41785 0.42569 0.39833 0.32561 0.36713 1.07890 0.83521 0.97580 0.48132 0.22509 0.40564 0.00325 0.00185 0.01173 0.00700 0.00387 0.77759 1.18731 0.89552 1.08741 1.00911 1.05163 -0.10246 -0.06922 -0.04091 0.02824 1.54038 1.54073 1.55078 0.43179 0.43115 0.41223 0.40025 0.39659 0.29359 1.07905 1.06796 0.74623 0.47974 0.49694 0.15062 0.01548 0.00468 0.00586 0.00037 0.00080 0.77759 1.18732 0.89554 1.08737 1.00837 1.05137 -0.25584 -0.01270 -0.01501 -0.05757 1.54876 1.54184 1.54126 0.41603 0.42914 0.43004 0.31441 0.38412 0.39219 0.81074 1.04183 1.04222 0.20187 0.46935 0.44883 0.00373 0.00715 0.00173 0.00692 0.00750 0.77761 1.18729 0.89591 1.08691 1.01042 1.05714 0.22755 -0.00952 0.03859 -0.06810 1.54599 1.54583 1.54047 0.42129 0.42171 0.43171 0.34273 0.34238 0.39901 0.90234 0.91767 1.08050 0.30207 0.34194 0.49705 0.00444 0.00221 0.00224 0.00483 0.01207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C C Cl Cl Cl Cl Cl Cl -0.276318 0.203928 -0.498291 0.224578 0.015257 -0.072940 -0.053070 -0.354621 0.222694 0.217534 0.186587 -0.013914 -0.081992 -0.312053 0.173395 0.257090 0.130538 0.293893 -0.262296 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 77 78 79 80 81 82 83 84 85 86 O O O O O V V V V V -0.395237 -0.394187 -0.386157 -0.370944 -0.358861 -0.031169 0.017234 0.028370 0.036364 0.042122 2.329171 2.082245 2.462606 2.285864 1.699369 1.600000 2.212054 2.257412 0.297026 1.457820 3.135985836297D+03 -0.9606 6.3092 1.2580 6.5047 -134.6661 -110.2854 -132.8690 15.2709 0.7097 2.1343 -8.7259 15.6548 -6.9289 15.2709 0.7097 2.1343 -1516.8703 251.3944 -623.6386 -468.3733 111.5991 -200.7916 -509.4786 65.3020 -188.5160 4.8653 -13227.7418 -2504.3376 -4382.4519 1478.3254 -2540.3913 1421.5425 389.4559 -2676.1269 395.7192 -2599.9136 -2941.7849 -1125.0590 143.1253 -807.6255 427.4343 0 -3143.2109421 3.892E-9 2.409E-5 -6.4874959,11.6389456,-5.1514497,11.3535611,0.5276109,1.5868333 C01 [X(C5H4B1Cl6N3)] -0.3779104 2.4822406 0.4949285 0.000017348 0.000005671 -0.000009912 -0.000005683 -0.000003080 0.000003305 -0.000016292 0.000010068 -0.000027762 -0.000011373 -0.000017589 0.000000004 -0.000010923 0.000024927 -0.000016832 0.000017737 -0.000012405 0.000023875 0.000048283 0.000028966 0.000041170 0.000005067 -0.000006175 -0.000011557 0.000005889 -0.000002031 -0.000004702 0.000000591 0.000001695 -0.000008589 0.000001132 -0.000001624 -0.000006224 -0.000016801 -0.000092480 0.000023366 -0.000082010 -0.000034997 0.000002588 0.000003737 0.000014899 -0.000015191 -0.000023189 0.000018910 0.000010341 -0.000011083 0.000038419 -0.000013231 0.000029152 0.000002894 -0.000004321 0.000017222 -0.000004322 0.000012408 0.000031196 0.000028254 0.000001264 325.60260000000005 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.7991,1.7173,1.0878;3.1709,2.3954,1.8371;3.0228,.3712,.8528;1.9753,2.113,.1129;1.6626,1.0781,-.6907;2.2936,.0441,-.2668;3.9123,-.6311,1.6069;1.4386,3.435,-.1564;1.853,3.8175,-1.0887;.3543,3.3718,-.2331;1.7112,4.0939,.6657;4.1462,-.4367,3.1953;4.6119,-1.8337,.7951;5.6219,.6127,3.1574;2.8222,.4482,4.0132;4.4508,-1.8996,4.1572;4.8885,-1.4753,-.9272;6.1488,-2.4682,1.4426;3.3052,-3.0703,.9702; Gaussian 16 GINC-IRENE3489 ZOUBRITL MeQHBC2Cl6 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 0 325.60260000000005 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.7991,1.7173,1.0878;3.1709,2.3954,1.8371;3.0228,.3712,.8528;1.9753,2.113,.1129;1.6626,1.0781,-.6907;2.2936,.0441,-.2668;3.9123,-.6311,1.6069;1.4386,3.435,-.1564;1.853,3.8175,-1.0887;.3543,3.3718,-.2331;1.7112,4.0939,.6657;4.1462,-.4367,3.1953;4.6119,-1.8337,.7951;5.6219,.6127,3.1574;2.8222,.4482,4.0132;4.4508,-1.8996,4.1572;4.8885,-1.4753,-.9272;6.1488,-2.4682,1.4426;3.3052,-3.0703,.9702; MeQHBC2Cl6 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 2 3 4 6 7 5 8 6 12 13 9 10 11 14 15 16 17 18 19 1.0768 1.3847 1.3362 1.3755 1.5377 1.3471 1.452 1.2834 1.6173 1.6108 1.0896 1.0888 1.0882 1.8112 1.7902 1.7772 1.7809 1.7843 1.8076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 132.4136 122.2825 105.2872 106.4801 130.0823 123.4217 110.5382 129.2548 120.2035 107.9253 109.7491 119.1435 119.3881 121.4585 109.736 109.1661 108.5751 109.8008 109.7948 109.7466 99.6091 113.6497 117.2223 109.0108 110.4027 106.6439 113.8657 117.1751 98.5103 106.782 110.0984 110.135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 13 13 13 3 3 3 12 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 13 13 13 13 13 13 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 17 18 19 17 18 19 -178.9142 -0.3506 -0.4181 178.1456 179.848 0.5358 1.1612 -178.151 -0.4936 -179.1769 30.8425 -148.0297 -150.8078 30.32 -1.5073 177.8764 112.604 -127.0177 -7.4041 -66.6507 53.7276 173.3412 1.2027 -90.1397 25.6337 150.8669 88.7083 -155.5184 -30.2851 26.323 151.9168 -90.1738 -152.5222 -26.9284 90.981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00401 0.00853 0.00990 0.01249 0.01775 0.01916 0.02509 0.04082 0.05520 0.05982 0.06009 0.06115 0.06282 0.09015 0.09975 0.10623 0.12241 0.13459 0.15295 0.15892 0.16122 0.16868 0.17668 0.17936 0.19066 0.19137 0.19348 0.19699 0.20018 0.20155 0.20420 0.21640 0.22439 0.26033 0.26730 0.28937 0.31724 0.34058 0.34766 0.35255 0.35542 0.37466 0.38000 0.40789 0.43437 0.44444 0.50351 0.54491 0.57330 0.60064 Angle between quadratic step and forces= 53.23 degrees. 1 2 0.00061456 0.00000027 0.00000023 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.03494 2.61664 2.52513 2.59936 2.90577 2.54565 2.74391 2.42524 3.05622 3.04405 2.05900 2.05758 2.05638 3.42263 3.38302 3.35838 3.36532 3.37191 3.41587 2.31105 2.13423 1.83761 1.85843 2.27036 2.15412 1.92926 2.25592 2.09795 1.88365 1.91548 2.07945 2.08371 2.11985 1.91525 1.90531 1.89499 1.91639 1.91628 1.91544 1.73851 1.98356 2.04592 1.90260 1.92689 1.86129 1.98733 2.04509 1.71933 1.86370 1.92158 1.92222 -3.12264 -0.00612 -0.00730 3.10923 3.13894 0.00935 0.02027 -3.10932 -0.00861 -3.12723 0.53830 -2.58361 -2.63209 0.52918 -0.02631 3.10453 1.96531 -2.21688 -0.12923 -1.16327 0.93772 3.02537 0.02099 -1.57323 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2.59929 2.90593 2.54557 2.74391 2.42533 3.05595 3.04414 2.05900 2.05759 2.05639 3.42301 3.38307 3.35794 3.36547 3.37214 3.41544 2.31104 2.13428 1.83758 1.85847 2.27052 2.15393 1.92929 2.25589 2.09794 1.88362 1.91548 2.07959 2.08349 2.11994 1.91527 1.90532 1.89498 1.91639 1.91627 1.91543 1.73753 1.98375 2.04633 1.90257 1.92706 1.86145 1.98717 2.04507 1.71963 1.86351 1.92178 1.92214 -3.12287 -0.00589 -0.00722 3.10976 3.13909 0.00988 0.02015 -3.10906 -0.00863 -3.12766 0.53865 -2.58387 -2.63122 0.52945 -0.02620 3.10430 1.96448 -2.21769 -0.13005 -1.16370 0.93732 3.02496 0.02094 -1.57348 0.44663 2.63314 1.54862 -2.71445 -0.52794 0.46052 2.65210 -1.57308 -2.66154 -0.46996 1.58804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.002140 0.000615 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.141776e-07 0.000000 1.076844 0.000000 1.384667 2.255723 0.000000 1.336240 2.117114 2.162985 0.000000 2.205275 3.224958 2.175349 1.347098 0.000000 2.211334 3.274865 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8.182564 7.990303 7.457776 1.777180 3.366614 2.946687 2.861080 0.000000 4.314956 5.057075 3.171574 4.737553 4.120931 3.078683 2.843861 6.050417 6.103628 6.673486 6.606674 4.315690 1.780851 4.645630 5.690095 5.120867 0.000000 5.372641 5.716483 4.264043 6.338261 6.103525 4.908760 2.898985 7.719524 8.023208 8.395835 7.959681 3.348080 1.784337 3.565177 5.116616 3.251992 2.861862 0.000000 4.815758 5.535698 3.455093 5.419449 4.760863 3.500388 2.593077 6.860985 7.334159 7.187278 7.345691 3.548921 1.807601 4.869925 4.676914 3.583366 2.941294 2.944799 0.000000 0.3954584 0.2933362 0.2137339 1 -3143.21094206 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.39D-14 1.67D-09 XBig12= 8.37D+01 2.66D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.39D-14 1.67D-09 XBig12= 1.26D+01 5.21D-01. 57 vectors produced by pass 2 Test12= 4.39D-14 1.67D-09 XBig12= 3.34D-01 8.37D-02. 57 vectors produced by pass 3 Test12= 4.39D-14 1.67D-09 XBig12= 6.68D-03 1.23D-02. 57 vectors produced by pass 4 Test12= 4.39D-14 1.67D-09 XBig12= 1.30D-04 1.72D-03. 57 vectors produced by pass 5 Test12= 4.39D-14 1.67D-09 XBig12= 1.79D-06 2.13D-04. 57 vectors produced by pass 6 Test12= 4.39D-14 1.67D-09 XBig12= 2.01D-08 1.83D-05. 47 vectors produced by pass 7 Test12= 4.39D-14 1.67D-09 XBig12= 1.76D-10 1.04D-06. 7 vectors produced by pass 8 Test12= 4.39D-14 1.67D-09 XBig12= 1.42D-12 9.59D-08. 3 vectors produced by pass 9 Test12= 4.39D-14 1.67D-09 XBig12= 1.13D-14 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 456 with 60 vectors. Isotropic polarizability for W= 0.000000 189.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 77 78 79 80 81 82 83 84 85 86 O O O O O V V V V V -0.395237 -0.394187 -0.386157 -0.370944 -0.358861 -0.031169 0.017234 0.028370 0.036364 0.042122 2.329171 2.082245 2.462606 2.285864 1.699369 1.600000 2.212054 2.257411 0.297026 1.457820 3.135985836444D+03 PT65168.100S Mon Mar 8 12:18:10 2021 -101.73981 -14.54978 -14.51007 -14.47773 -10.47868 -10.47142 -10.35895 -10.34802 -10.32112 -9.62760 -9.61979 -9.61943 -9.61827 -9.61283 -9.60901 -7.37704 -7.36949 -7.36893 -7.36815 -7.36689 -7.36642 -7.36261 -7.35889 -7.35883 -7.35881 -7.35848 -7.35808 -7.35719 -7.35688 -7.35179 -7.35149 -7.34802 -7.34753 -6.93285 -1.23356 -1.06054 -1.04869 -1.04442 -0.95571 -0.95069 -0.94751 -0.93906 -0.93085 -0.85755 -0.78488 -0.74426 -0.73415 -0.70997 -0.65757 -0.62110 -0.60968 -0.58394 -0.58183 -0.57479 -0.56620 -0.55674 -0.54564 -0.53242 -0.52461 -0.50960 -0.46215 -0.45803 -0.45383 -0.44509 -0.44015 -0.42433 -0.42337 -0.41329 -0.40988 -0.40651 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0.27064 0.48157 0.04161 -0.00273 0.00524 0.00744 0.00965 1.10530 0.88477 0.15619 0.15946 0.22420 0.77202 0.44273 0.44569 0.55616 0.72579 0.32576 0.33423 0.38887 -0.93330 0.09759 0.11418 0.10939 0.01838 0.01775 0.02066 0.02155 0.02655 1.10527 0.88480 0.16312 0.20104 0.17731 0.77151 0.45807 0.51526 0.47672 0.71519 0.31807 0.37378 0.34951 -0.89202 0.17527 0.10246 0.08070 0.02537 0.02192 0.01712 0.01754 0.02397 0.77760 1.18729 0.89590 1.08691 1.00917 1.05669 0.28145 0.03238 -0.03592 -0.04299 1.54742 1.54399 1.54084 0.41862 0.42506 0.43112 0.32745 0.36295 0.39374 0.85847 0.96729 1.07760 0.26555 0.38576 0.49220 0.00402 0.00355 0.00195 0.00443 0.01154 0.77759 1.18732 0.89549 1.08747 1.00760 1.05334 -0.11953 -0.02132 -0.05728 -0.04901 1.54639 1.54296 1.54250 0.42048 0.42695 0.42782 0.33887 0.37349 0.37803 0.88382 0.99851 1.01426 0.28868 0.42330 0.43240 0.00306 0.00727 0.00408 0.00404 0.00800 0.77759 1.18731 0.89556 1.08736 1.00957 1.04909 -0.22565 -0.04657 -0.02504 0.00594 1.54051 1.54776 1.54362 0.43158 0.41785 0.42569 0.39833 0.32561 0.36713 1.07890 0.83521 0.97580 0.48132 0.22509 0.40564 0.00325 0.00185 0.01173 0.00700 0.00387 0.77759 1.18731 0.89552 1.08741 1.00911 1.05163 -0.10246 -0.06922 -0.04091 0.02824 1.54038 1.54073 1.55078 0.43179 0.43115 0.41223 0.40025 0.39659 0.29359 1.07905 1.06796 0.74623 0.47974 0.49694 0.15062 0.01548 0.00468 0.00586 0.00037 0.00080 0.77759 1.18732 0.89554 1.08737 1.00837 1.05137 -0.25584 -0.01270 -0.01501 -0.05757 1.54876 1.54184 1.54126 0.41603 0.42914 0.43004 0.31441 0.38412 0.39219 0.81074 1.04183 1.04222 0.20187 0.46935 0.44883 0.00373 0.00715 0.00173 0.00692 0.00750 0.77761 1.18729 0.89591 1.08691 1.01042 1.05714 0.22755 -0.00952 0.03859 -0.06810 1.54599 1.54583 1.54047 0.42129 0.42171 0.43171 0.34273 0.34238 0.39901 0.90234 0.91767 1.08050 0.30207 0.34194 0.49705 0.00444 0.00221 0.00224 0.00483 0.01207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C C Cl Cl Cl Cl Cl Cl -0.276318 0.203928 -0.498291 0.224578 0.015257 -0.072940 -0.053070 -0.354621 0.222694 0.217534 0.186587 -0.013914 -0.081992 -0.312053 0.173394 0.257090 0.130538 0.293893 -0.262296 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 C C N N N B C C C Cl Cl Cl Cl Cl Cl -0.072391 -0.498291 0.224578 0.015257 -0.072940 -0.053070 0.272195 -0.013914 -0.081992 -0.312053 0.173394 0.257090 0.130538 0.293893 -0.262296 -0.00000 181.007 -22.697 204.174 18.218 -12.849 182.778 185.780 -5.671 197.766 13.780 -8.566 178.028 -7.5597 -0.0015 -0.0011 -0.0007 5.2126 11.3640 30.6686 55.1943 59.4677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3751 55.1902 59.3821 66.5918 82.8763 92.0077 113.7150 145.1268 149.8161 169.6485 187.6966 208.7845 222.6181 279.3403 282.8265 291.2718 297.8354 301.2261 376.1309 411.8433 421.3553 578.8434 624.3424 670.9199 678.9608 704.3200 723.4453 741.2923 766.1467 787.1546 838.3793 887.7441 996.4871 1053.3111 1092.3229 1107.0640 1156.2259 1160.6331 1213.3966 1289.7990 1301.5705 1420.9150 1463.5452 1482.7039 1493.5189 1545.6748 1572.8805 3083.1916 3171.1110 3188.4306 3301.1540 14.1947 4.4370 4.5277 1.4663 13.9030 7.4820 26.5937 18.6771 6.4355 25.7054 28.0837 5.9258 8.0122 30.5244 25.4939 20.3662 8.7147 22.1150 6.4422 28.1203 5.9058 9.6649 10.0501 5.2525 6.1601 13.3113 12.7878 7.5854 7.5039 10.6206 11.8357 1.4147 8.9927 3.0158 3.3231 2.5763 1.4361 5.8254 2.8672 2.9960 7.4144 8.0074 1.2663 1.0393 1.5024 2.4428 4.7897 1.0325 1.1066 1.1062 1.1015 0.0077 0.0080 0.0094 0.0038 0.0563 0.0373 0.2026 0.2318 0.0851 0.4359 0.5829 0.1522 0.2340 1.4033 1.2015 1.0180 0.4555 1.1823 0.5370 2.8102 0.6178 1.9080 2.3082 1.3930 1.6731 3.8905 3.9433 2.4559 2.5951 3.8772 4.9015 0.6569 5.2612 1.9714 2.3361 1.8604 1.1311 4.6235 2.4872 2.9365 7.4006 9.5253 1.5981 1.3462 1.9745 3.4385 6.9816 5.7829 6.5564 6.6260 7.0722 0.9619 5.5761 1.2385 3.6295 2.5410 4.9344 8.0360 2.6102 2.5347 0.9031 0.2145 2.4065 0.9086 0.6360 0.2208 0.8253 1.0601 0.3084 12.9831 0.7951 5.0955 62.1716 87.0602 50.4281 45.1117 20.0482 228.2179 46.8220 218.4631 20.6625 58.4262 19.7601 0.7004 1.3922 4.0763 37.3969 2.4375 35.7343 81.2871 5.8365 108.5680 11.6851 16.9864 15.0691 22.1690 13.9643 156.8518 24.8121 4.3404 3.0608 3.5538 -0.15 -0.05 -0.00 -0.20 -0.01 -0.01 -0.06 -0.04 0.02 -0.15 -0.11 -0.02 -0.07 -0.14 -0.01 -0.01 -0.10 0.01 -0.00 0.02 0.03 -0.27 -0.16 -0.03 -0.43 -0.21 -0.12 -0.28 -0.21 0.16 -0.16 -0.09 -0.12 0.04 0.04 0.02 0.02 0.04 0.02 0.16 -0.15 -0.03 0.18 0.22 0.05 -0.14 -0.00 0.01 0.20 0.19 0.08 -0.08 -0.14 0.08 -0.06 0.09 -0.20 0.05 -0.00 -0.06 0.14 0.03 -0.13 -0.07 -0.04 0.04 0.02 -0.02 -0.04 -0.11 -0.06 0.07 -0.16 -0.07 0.11 -0.04 -0.01 0.03 0.19 0.03 -0.18 0.57 0.07 0.00 0.22 0.07 -0.60 -0.11 -0.03 -0.03 -0.01 -0.01 0.02 -0.01 0.02 0.00 0.03 -0.07 0.03 0.03 0.05 0.03 -0.07 -0.04 -0.00 -0.06 0.09 0.01 0.04 0.09 -0.03 0.07 -0.06 -0.01 0.00 -0.03 0.01 0.01 -0.02 0.00 -0.03 -0.03 0.03 0.01 -0.03 -0.00 -0.01 -0.03 0.01 -0.03 -0.04 0.04 -0.01 -0.03 0.03 0.11 0.00 -0.08 0.55 0.15 0.18 0.16 -0.03 -0.61 -0.31 -0.11 0.15 0.00 -0.01 0.02 -0.01 -0.00 0.01 -0.06 0.09 -0.08 -0.03 -0.08 0.04 0.14 0.04 0.05 0.06 0.08 0.03 -0.06 -0.11 0.01 -0.08 0.06 -0.07 0.06 0.01 -0.04 0.13 0.02 -0.08 -0.01 -0.01 0.01 0.05 -0.00 -0.03 -0.03 -0.02 0.03 -0.06 -0.03 0.06 -0.00 -0.01 0.01 0.05 -0.00 -0.04 -0.36 -0.25 -0.32 -0.00 0.11 0.50 0.52 0.14 -0.31 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.00 -0.02 -0.02 -0.00 0.02 0.00 0.02 0.00 0.04 0.01 -0.00 -0.02 -0.01 -0.00 0.00 -0.02 -0.01 0.05 -0.10 -0.05 0.12 -0.15 0.05 0.04 0.00 -0.04 -0.08 -0.14 -0.00 -0.16 -0.04 0.05 -0.09 0.04 0.10 0.08 0.01 -0.09 -0.12 -0.28 -0.03 -0.17 -0.27 -0.08 -0.19 -0.38 -0.20 -0.05 -0.31 0.08 -0.01 0.03 0.06 0.12 -0.03 0.07 -0.01 0.29 0.00 -0.11 0.01 0.04 -0.11 -0.08 -0.04 -0.00 -0.06 0.02 -0.02 -0.12 -0.15 0.33 0.17 -0.22 -0.04 0.08 -0.41 -0.07 0.20 -0.14 -0.03 0.06 0.03 0.00 -0.11 0.25 0.04 -0.25 0.14 0.03 -0.14 -0.11 -0.01 0.06 0.05 -0.00 -0.17 -0.13 -0.18 -0.33 0.03 0.09 0.10 0.31 0.10 -0.34 -0.01 -0.03 0.05 -0.07 0.03 0.02 -0.01 -0.03 -0.05 0.07 -0.03 0.20 0.06 -0.05 0.00 -0.08 0.05 0.03 -0.03 0.10 -0.01 -0.01 -0.04 0.01 -0.02 0.02 0.02 -0.10 0.04 0.04 0.07 0.02 0.04 0.01 -0.03 -0.02 0.11 -0.06 -0.03 0.14 -0.01 -0.00 0.05 0.03 0.02 -0.07 -0.07 -0.06 -0.02 -0.05 -0.04 -0.06 -0.16 -0.15 -0.18 -0.05 -0.05 0.19 0.19 0.04 -0.22 -0.14 -0.05 0.12 0.24 0.51 0.02 0.08 -0.06 0.12 0.14 0.02 -0.18 0.02 -0.04 -0.17 -0.09 -0.08 -0.01 -0.36 -0.32 -0.04 -0.19 0.13 -0.14 -0.23 0.22 -0.01 -0.16 0.06 0.10 -0.12 0.05 0.22 -0.05 -0.08 0.15 -0.08 -0.06 0.02 -0.12 0.07 0.07 -0.11 0.16 0.05 -0.02 0.19 0.07 -0.12 0.17 0.07 -0.18 0.22 -0.06 -0.03 0.07 0.09 0.02 -0.06 -0.03 -0.09 -0.01 -0.11 0.12 -0.13 -0.10 0.15 0.35 -0.14 0.18 -0.07 0.13 -0.12 -0.33 0.04 0.07 0.07 0.15 0.22 -0.09 0.13 0.31 -0.16 0.23 0.21 0.02 0.02 0.05 -0.06 0.05 -0.05 0.07 0.17 0.05 0.12 0.08 0.07 0.04 -0.22 -0.06 -0.14 -0.20 0.01 -0.10 -0.20 -0.31 -0.26 -0.46 0.02 -0.12 -0.04 -0.07 0.06 -0.05 0.01 0.01 -0.02 -0.08 -0.10 -0.03 -0.05 0.02 0.00 -0.02 0.12 -0.07 0.03 0.00 -0.03 0.03 -0.01 0.02 -0.06 -0.04 -0.11 -0.08 0.09 -0.12 -0.10 0.11 -0.13 -0.07 0.07 -0.05 -0.03 0.06 -0.04 -0.01 0.02 -0.08 -0.03 0.02 -0.06 -0.08 -0.04 0.11 0.02 0.01 0.13 -0.10 -0.03 0.10 0.18 0.06 0.25 0.03 -0.04 0.10 -0.13 0.00 -0.05 0.07 -0.16 0.15 -0.20 0.05 0.01 -0.10 -0.20 0.13 0.08 0.37 0.07 -0.22 -0.21 -0.10 0.40 0.19 -0.14 0.15 -0.23 0.13 -0.02 0.03 0.16 0.01 -0.01 0.13 -0.01 0.05 0.05 -0.08 0.07 0.02 -0.12 0.13 0.08 -0.09 0.12 0.07 -0.01 0.04 0.07 -0.10 0.00 0.08 -0.15 -0.01 0.07 -0.08 0.00 0.08 -0.06 -0.03 -0.14 0.03 0.12 0.09 0.01 -0.13 -0.26 0.21 -0.00 0.10 0.17 0.46 -0.20 -0.00 0.06 0.09 -0.37 -0.26 0.11 0.03 -0.16 -0.02 0.12 -0.27 0.21 -0.11 -0.11 0.28 -0.12 -0.13 0.07 -0.12 -0.06 0.21 -0.08 -0.09 0.09 -0.08 -0.04 0.02 -0.12 -0.02 -0.01 -0.07 0.02 -0.03 -0.12 0.22 -0.10 0.22 0.33 -0.01 -0.33 0.19 -0.18 -0.28 0.40 0.01 -0.00 -0.01 -0.04 -0.01 0.02 -0.02 0.05 -0.02 0.03 0.02 0.00 -0.01 -0.04 -0.06 -0.08 0.08 0.04 -0.02 0.14 0.06 -0.10 0.03 -0.02 -0.10 -0.02 0.26 -0.21 0.01 0.28 0.10 0.02 0.19 -0.07 -0.11 0.21 0.12 -0.12 0.15 0.22 -0.04 0.15 0.10 0.01 0.06 0.14 -0.10 -0.10 0.22 -0.42 -0.19 0.13 0.09 -0.09 0.27 0.06 -0.27 0.05 0.02 -0.02 -0.03 0.00 0.02 0.01 0.10 -0.10 -0.02 0.01 -0.15 -0.08 -0.05 -0.13 -0.05 0.01 0.02 -0.01 0.06 0.03 -0.05 0.02 -0.02 -0.01 0.02 0.03 -0.02 0.02 0.03 -0.01 0.01 0.04 0.01 0.02 0.01 0.02 0.01 0.01 0.00 0.01 0.03 -0.07 0.03 0.14 -0.02 -0.00 -0.02 -0.03 -0.01 -0.03 -0.02 -0.04 -0.03 -0.05 0.03 -0.04 -0.18 0.16 0.08 0.03 -0.07 0.27 0.09 -0.30 0.01 -0.34 0.16 0.06 0.24 0.16 -0.23 -0.09 -0.19 0.34 0.38 0.05 -0.11 -0.20 0.06 -0.27 0.00 0.09 0.07 -0.00 0.12 0.04 -0.06 0.04 0.15 0.06 0.07 0.01 0.06 0.04 0.05 -0.00 0.04 0.14 -0.17 -0.14 0.04 -0.09 -0.00 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