Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 99 100 428 (5D, 7F) def2SVP 114 114 C1[X(C15H16BCl3N3O2)] C1[X(C15H16BCl3N3O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 371.34939999999995 0 2 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,39,38,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s17;s16;s20;/rC:-.3711,-1.8869,.1633;-1.5667,-.4319,-1.0356;-2.9236,-.0098,-1.4893;-3.8386,-.8169,-.5319;-2.9825,-1.988,.0104;-3.0644,1.0751,-1.4037;-3.0733,-.2893,-2.5438;-4.7522,-1.1726,-1.0248;-3.1444,-2.9308,-.5378;-1.6419,-1.5021,-.2153;-.3485,-.0424,-1.2254;.4004,-.913,-.4663;-4.1483,-.1753,.3055;-3.1506,-2.188,1.0779;1.7919,-.6921,-.3763;2.5008,-1.0317,.7785;2.4508,-.0857,-1.4511;3.8697,-.784,.8425;3.8159,.1631,-1.3702;4.5343,-.1891,-.2274;4.4175,-1.0509,1.7487;4.3243,.6377,-2.2122;-.0569,-3.1076,.9854;1.068,-3.456,1.2353;-1.0104,-3.7512,1.3692;-1.7038,.6409,2.3279;-1.8696,-.1157,3.0982;-.4723,1.0365,2.0069;.4132,.626,2.4979;-.1588,2.0424,.9586;-1.2492,2.4961,.321;.9577,2.4099,.7035;-.9989,3.3395,-.7901;-.4585,2.7801,-1.5685;-1.9792,3.662,-1.1606;-.3996,4.2131,-.497;-2.5764,1.0671,1.8269;1.5275,.3654,-2.88;1.661,-1.7541,2.1461;6.2631,.1269,-.1333; /usr/local/CompChem/Gaussian/g16/g16 Output=4tay_COOMe_add1.log chk=4tay_COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 1 0 0 0 0 1 1 1 1 3 3 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 13 15 15 16 16 17 17 18 18 19 19 20 23 23 26 26 26 28 28 30 30 31 33 33 33 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 37 16 17 18 39 19 38 20 21 20 22 40 24 25 27 28 37 29 30 31 32 33 34 35 36 1.3807 1.3929 1.5049 1.4917 1.3505 1.2929 1.5509 1.0973 1.1011 1.5487 1.0974 1.0994 1.1025 1.4437 1.099 1.3767 1.4117 2.5157 1.397 1.399 1.3925 1.76 1.39 1.76 1.393 1.092 1.395 1.0921 1.76 1.2039 1.2127 1.0925 1.3327 1.0927 1.0925 1.4863 1.3421 1.2028 1.4172 1.1004 1.0965 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 4 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 24 27 27 28 26 26 29 28 28 31 30 31 31 31 34 34 35 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 26 26 26 28 28 28 30 30 30 31 33 33 33 33 33 33 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 37 16 17 17 18 39 39 19 38 38 20 21 21 20 22 22 19 40 40 24 25 25 28 37 37 29 30 30 31 32 32 33 34 35 36 35 36 36 26 101.0113 124.6124 134.3029 110.9962 136.651 112.3527 101.6325 111.8792 110.0651 112.998 112.2676 107.9527 106.4733 112.4919 109.4336 111.8598 109.2929 107.2611 113.0401 101.7731 113.1461 110.275 107.7492 110.8045 109.6449 135.8876 114.4174 103.9548 112.9584 128.7956 118.192 124.9404 120.9884 118.8885 120.0936 119.5817 119.9953 120.4206 119.7001 119.1924 121.1042 120.6386 119.2003 120.157 120.5464 119.3481 120.1054 119.4303 120.2845 120.2836 122.9008 116.0589 121.0242 121.0409 118.1761 120.7829 121.9521 124.4427 113.6004 113.1138 123.513 123.3727 115.4756 109.8035 106.3817 111.1184 110.4537 108.9595 110.1092 125.7077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 12 12 23 23 10 10 23 23 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 3 5 8 4 4 9 9 14 14 2 2 1 1 11 11 4 12 12 17 17 12 12 16 16 15 15 39 39 15 15 38 38 16 16 21 21 17 17 22 22 27 27 37 37 27 28 26 26 29 29 28 32 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 28 28 28 28 30 30 31 31 31 10 10 10 10 12 12 12 12 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 10 10 10 10 10 10 12 12 15 15 15 15 37 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 28 28 28 28 37 37 30 30 30 30 31 31 33 33 33 2 5 2 5 11 15 11 15 24 25 24 25 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 37 37 37 1 2 1 2 1 2 1 15 16 17 16 17 26 18 39 18 39 19 38 19 38 20 21 20 21 20 22 20 22 19 40 19 40 18 40 18 40 29 30 29 30 13 13 31 32 31 32 33 33 34 35 36 2.3753 179.5497 -174.8959 2.2786 -2.8608 174.3815 174.0005 -8.7571 175.7173 -2.8333 -0.5385 -179.0892 12.5817 133.4137 -106.5666 -167.5745 -46.7425 73.2772 178.6708 0.8304 -1.2132 -179.0536 179.5534 -0.6043 -20.3808 -143.247 97.633 -140.4265 96.7073 -22.4127 97.1874 -25.6788 -144.7988 -97.4066 20.842 139.7674 25.8553 144.1039 -96.9707 144.4869 -97.2646 21.6609 -55.0541 61.1836 -177.3589 169.071 -13.8515 -70.7179 106.3595 48.4923 -134.4302 2.2541 -175.3075 -28.8783 153.0976 148.2406 -29.7835 -48.889 -179.119 0.323 -1.1186 178.3234 178.7701 -0.577 0.7279 -178.6192 0.6703 179.9337 -178.7693 0.4942 0.1193 -179.9349 179.4536 -0.6006 0.1689 179.6966 -179.0875 0.4402 -0.5666 179.9057 179.488 -0.0396 -0.145 179.0027 179.7718 -1.0806 -66.4489 113.632 -2.0089 178.2339 177.2019 -2.5553 -173.014 6.7436 63.3935 -177.0693 -57.2213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 452 A 428 A 748 452 2675.6695388986 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 96 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00247 0.00308 0.00414 0.00540 0.00738 0.01045 0.01147 0.01334 0.01432 0.01618 0.01761 0.01936 0.02115 0.02167 0.02187 0.02190 0.02240 0.02248 0.02289 0.02397 0.02521 0.02639 0.02931 0.03036 0.03397 0.03501 0.03930 0.04479 0.04738 0.05127 0.05724 0.05911 0.05978 0.06783 0.07765 0.08005 0.08398 0.08581 0.09242 0.09754 0.10306 0.10777 0.12787 0.13882 0.15838 0.15948 0.15972 0.16001 0.16016 0.16081 0.16281 0.16692 0.19103 0.20426 0.20735 0.21803 0.23226 0.23469 0.23753 0.23997 0.24184 0.24446 0.24932 0.25030 0.25284 0.25750 0.26075 0.26843 0.27376 0.27541 0.27665 0.29174 0.29262 0.29879 0.30813 0.31706 0.32585 0.33054 0.33407 0.33557 0.33634 0.33788 0.33820 0.34066 0.34070 0.34140 0.34516 0.34528 0.34585 0.34603 0.34825 0.35402 0.36148 0.37646 0.39050 0.42094 0.43094 0.43531 0.43969 0.46221 0.46333 0.47033 0.48548 0.50285 0.51385 0.52236 0.57744 0.58902 0.61621 0.68150 0.70386 1.03848 1.69636 -5.79189701e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.60550 2.62330 2.83543 2.81967 2.56501 2.44155 2.92960 2.07418 2.08135 2.92583 2.07373 2.07852 2.08377 2.73051 2.07627 2.59692 2.65700 9.34099 2.64463 2.64269 2.62527 3.27227 2.62696 3.27669 2.62930 2.05765 2.62978 2.05792 3.28168 2.28325 2.28828 2.06487 2.51881 2.06495 2.06432 2.81030 2.52110 2.27983 2.67638 2.07911 2.07125 2.07739 1.75754 2.25893 2.26671 1.93274 2.38738 1.96295 1.77024 1.95846 1.91627 1.98181 1.95693 1.87952 1.85316 1.96613 1.90842 1.95510 1.90488 1.87557 1.96994 1.77324 1.97589 1.92415 1.88381 1.93576 1.91214 2.37852 1.99189 1.80437 1.98752 2.20855 2.08534 1.61009 2.11294 2.10703 2.06248 2.11987 2.08534 2.07777 2.12165 2.08155 2.07997 2.07097 2.10170 2.11033 2.06883 2.10316 2.11120 2.12249 2.08077 2.07992 2.08368 2.06425 2.13526 2.11379 2.06000 2.10936 2.13146 2.17040 1.98133 1.97588 2.15059 2.15661 2.02277 1.91882 1.85567 1.93933 1.92218 1.90371 1.92392 1.35098 0.01963 3.11920 -3.11896 -0.01939 -0.02006 3.05652 3.11850 -0.08810 3.13578 -0.00509 -0.00196 3.14035 0.25439 2.37535 -1.81832 -2.90477 -0.78381 1.30571 3.11444 0.00467 -0.01414 -3.12391 -3.12271 0.00111 -0.40210 -2.54817 1.65086 -2.50669 1.63043 -0.45373 1.64121 -0.50486 -2.58902 -1.65482 0.40524 2.48178 0.49818 2.55824 -1.64840 2.57305 -1.65008 0.42646 0.05137 2.07157 -2.08786 2.92308 -0.26190 -1.26736 1.83083 0.81813 -2.36685 0.01257 -3.06903 -1.36642 1.81735 1.70687 -1.39254 -2.23953 -3.11325 0.00599 -0.01279 3.10645 3.10383 -0.03222 0.00322 -3.13282 0.01335 3.13428 -3.10599 0.01494 0.00539 -3.13772 3.14144 -0.00167 -0.00432 3.13394 -3.12514 0.01312 -0.00487 3.14006 3.13825 -0.00001 0.00705 -3.13216 3.13968 0.00047 -1.35525 1.79504 -0.07345 3.05271 3.07034 -0.08668 -3.01681 0.14027 1.11718 -3.08569 -0.99202 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00034 0.00003 0.00005 -0.00004 -0.00002 -0.00013 -0.00015 -0.00015 -0.00009 -0.00011 -0.00011 0.00004 0.00002 0.00001 -0.00001 -0.00007 -0.00003 0.00018 0.00020 0.00023 0.00021 0.00023 0.00025 0.00022 0.00023 0.00026 -0.00018 -0.00017 -0.00018 -0.00021 -0.00020 -0.00020 -0.00021 -0.00021 -0.00021 -0.00013 -0.00009 -0.00010 0.00008 0.00010 0.00009 0.00012 0.00008 0.00010 0.00005 -0.00026 -0.00021 -0.00022 0.00014 0.00013 0.00036 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00003 -0.00002 0.00014 0.00011 0.00013 0.00010 -0.00020 -0.00018 -0.00022 -0.00021 -0.00023 2.60551 2.62330 2.83543 2.81966 2.56501 2.44155 2.92961 2.07419 2.08135 2.92584 2.07373 2.07851 2.08377 2.73051 2.07628 2.59691 2.65699 9.34150 2.64463 2.64269 2.62527 3.27226 2.62696 3.27670 2.62930 2.05765 2.62978 2.05792 3.28168 2.28325 2.28828 2.06487 2.51881 2.06496 2.06432 2.81029 2.52111 2.27983 2.67636 2.07911 2.07126 2.07739 1.75754 2.25893 2.26671 1.93276 2.38737 1.96295 1.77026 1.95843 1.91628 1.98179 1.95694 1.87952 1.85318 1.96610 1.90843 1.95508 1.90490 1.87556 1.96995 1.77326 1.97588 1.92415 1.88381 1.93575 1.91214 2.37852 1.99190 1.80438 1.98752 2.20857 2.08533 1.60997 2.11296 2.10701 2.06248 2.11986 2.08533 2.07778 2.12166 2.08153 2.07998 2.07097 2.10171 2.11033 2.06882 2.10317 2.11120 2.12250 2.08076 2.07992 2.08368 2.06424 2.13526 2.11377 2.05998 2.10940 2.13146 2.17041 1.98131 1.97588 2.15059 2.15660 2.02277 1.91886 1.85567 1.93933 1.92216 1.90370 1.92390 1.35129 0.01965 3.11924 -3.11899 -0.01940 -0.02011 3.05680 3.11851 -0.08776 3.13582 -0.00504 -0.00200 3.14033 0.25427 2.37520 -1.81847 -2.90485 -0.78391 1.30560 3.11448 0.00469 -0.01413 -3.12392 -3.12278 0.00107 -0.40192 -2.54797 1.65109 -2.50648 1.63065 -0.45348 1.64142 -0.50462 -2.58876 -1.65500 0.40507 2.48161 0.49798 2.55804 -1.64860 2.57283 -1.65028 0.42626 0.05124 2.07148 -2.08796 2.92316 -0.26180 -1.26727 1.83095 0.81821 -2.36675 0.01262 -3.06928 -1.36663 1.81713 1.70702 -1.39241 -2.23917 -3.11327 0.00598 -0.01279 3.10645 3.10384 -0.03218 0.00322 -3.13280 0.01336 3.13429 -3.10598 0.01495 0.00539 -3.13771 3.14142 -0.00169 -0.00433 3.13395 -3.12515 0.01313 -0.00487 3.14004 3.13824 -0.00004 0.00704 -3.13218 3.13972 0.00050 -1.35522 1.79502 -0.07331 3.05282 3.07047 -0.08658 -3.01701 0.14010 1.11696 -3.08590 -0.99224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001237 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.102849e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 13 15 15 16 16 17 17 18 18 19 19 20 23 23 26 26 26 28 28 30 30 31 33 33 33 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 37 16 17 18 39 19 38 20 21 20 22 40 24 25 27 28 37 29 30 31 32 33 34 35 36 1.3788 1.3882 1.5004 1.4921 1.3573 1.292 1.5503 1.0976 1.1014 1.5483 1.0974 1.0999 1.1027 1.4449 1.0987 1.3742 1.406 4.943 1.3995 1.3985 1.3892 1.7316 1.3901 1.734 1.3914 1.0889 1.3916 1.089 1.7366 1.2082 1.2109 1.0927 1.3329 1.0927 1.0924 1.4871 1.3341 1.2064 1.4163 1.1002 1.0961 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 4 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 24 27 27 28 26 26 29 28 28 31 30 31 31 31 34 34 35 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 26 26 26 28 28 28 30 30 30 31 33 33 33 33 33 33 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 37 16 17 17 18 39 39 19 38 38 20 21 21 20 22 22 19 40 40 24 25 25 28 37 37 29 30 30 31 32 32 33 34 35 36 35 36 36 26 100.6999 129.427 129.8728 110.738 136.7869 112.469 101.4273 112.2115 109.7942 113.5493 112.1239 107.6888 106.1781 112.6509 109.3446 112.0188 109.1413 107.462 112.8693 101.5994 113.2101 110.2458 107.9346 110.9109 109.5578 136.2793 114.1268 103.383 113.8762 126.5403 119.4813 92.2516 121.0626 120.7237 118.1712 121.4595 119.4811 119.0472 121.5618 119.2642 119.1733 118.6576 120.4188 120.9129 118.5351 120.5022 120.9626 121.61 119.2191 119.1707 119.3861 118.2726 122.3413 121.1114 118.0292 120.8575 122.1236 124.3547 113.5216 113.2096 123.2197 123.5644 115.8962 109.94 106.322 111.1156 110.1327 109.0745 110.2322 77.4056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 12 12 23 23 10 10 23 23 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 3 5 8 4 4 9 9 14 14 2 2 1 1 11 11 4 12 12 17 17 12 12 16 16 15 15 39 39 15 15 38 38 16 16 21 21 17 17 22 22 27 27 37 37 27 28 26 26 29 29 28 32 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 28 28 28 28 30 30 31 31 10 10 10 10 12 12 12 12 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 10 10 10 10 10 10 12 12 15 15 15 15 37 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 28 28 28 28 37 37 30 30 30 30 31 31 33 33 2 5 2 5 11 15 11 15 24 25 24 25 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 37 37 37 1 2 1 2 1 2 1 15 16 17 16 17 26 18 39 18 39 19 38 19 38 20 21 20 21 20 22 20 22 19 40 19 40 18 40 18 40 29 30 29 30 13 13 31 32 31 32 33 33 34 35 1.1248 178.7168 -178.703 -1.111 -1.1496 175.1255 178.6771 -5.0478 179.6672 -0.2918 -0.1123 179.9287 14.5756 136.0976 -104.1819 -166.4308 -44.9088 74.8117 178.4443 0.2676 -0.81 -178.9867 -178.918 0.0635 -23.0387 -145.9992 94.5873 -143.623 93.4165 -25.9971 94.0343 -28.9262 -148.3397 -94.814 23.2187 142.1957 28.5439 146.5766 -94.4464 147.4248 -94.5425 24.4346 2.9432 118.6922 -119.6256 167.4803 -15.006 -72.6146 104.8991 46.8756 -135.6107 0.7202 -175.8423 -78.2902 104.1267 97.7967 -79.7864 -128.3154 -178.3762 0.3434 -0.733 177.9865 177.8361 -1.8458 0.1847 -179.4973 0.765 179.5809 -177.96 0.8559 0.3087 -179.7781 179.991 -0.0958 -0.2476 179.5614 -179.0574 0.7516 -0.2789 179.912 179.8083 -0.0008 0.4038 -179.4596 179.8903 0.0269 -77.6501 102.848 -4.2086 174.9075 175.9176 -4.9664 -172.8503 8.0372 64.0097 -176.7969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0392311063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.34939999999995 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6.015714 4.174254 3.920768 5.105940 6.059603 2.973721 4.365017 5.765315 6.859129 5.396993 3.993332 5.201137 4.943038 6.661514 5.783307 6.038388 6.513172 6.952946 7.367302 7.551045 7.398678 8.087186 7.447968 8.031103 8.131924 1.092726 1.873549 2.112993 3.097311 2.747890 2.467032 3.945632 3.808547 4.366686 3.994852 4.469790 0.000000 3.774664 4.222033 5.407600 6.330521 5.684525 6.009821 5.290626 7.020320 5.665046 4.453710 3.381482 2.980270 7.047577 6.416074 2.707944 3.998956 1.733951 4.519130 2.699808 3.987419 5.607920 2.846912 4.420963 4.307534 5.421774 6.821947 7.721438 5.972270 6.269847 4.864519 4.844776 4.432803 4.103462 3.020949 4.679443 4.434340 6.823579 0.000000 3.427466 4.285663 5.523687 5.870237 5.343882 5.620323 6.373658 6.963846 6.170852 4.192295 3.670202 2.992527 5.696142 5.297210 2.709657 1.731609 3.998176 2.695259 4.518346 3.983769 2.840125 5.607240 3.832788 3.735718 4.737964 4.880904 5.132665 3.857415 3.121409 4.104447 5.248164 3.756341 5.900865 5.493857 6.880416 6.154924 5.725715 5.409985 0.000000 6.869300 7.874067 9.274050 10.111779 9.430545 9.476529 9.635851 11.100719 9.834969 8.018420 6.688062 5.929165 10.348156 9.714297 4.523642 3.989891 3.989578 2.703812 2.703365 1.736589 2.858273 2.858313 6.955356 6.064813 8.109315 8.410006 9.115438 7.088230 6.708091 6.196855 7.042871 5.004354 6.682316 6.235692 7.687110 6.151045 8.918803 5.393764 5.388878 0.000000 C15H16BCl3N3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.34939999999995 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,39,38,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s17;s16;s20;/rC:1.3425,-2.0938,-.1892;2.6001,-.3333,.3725;3.9816,.1826,.5998;4.8357,-.9127,-.0887;3.9604,-2.1896,-.1144;4.126,1.1838,.1737;4.1825,.2468,1.6809;5.7946,-1.0814,.4175;4.1548,-2.8597,.7395;2.6307,-1.6323,-.02;1.3961,.126,.4663;.617,-.9494,.1126;5.0571,-.6064,-1.1216;4.0756,-2.7751,-1.037;-.7768,-.7919,.0155;-1.3943,-.5728,-1.2211;-1.5783,-.8002,1.1615;-2.7668,-.383,-1.3226;-2.9523,-.6018,1.0898;-3.5303,-.3976,-.1595;-3.2287,-.2071,-2.2928;-3.5596,-.6082,1.9938;.8639,-3.4593,-.586;-.3227,-3.669,-.6752;1.6913,-4.3158,-.8055;2.3122,3.348,-1.4377;2.8757,3.4148,-2.3715;1.0907,2.8155,-1.407;.6065,2.4206,-2.3031;.2565,2.6991,-.1814;.8858,3.1032,.9233;-.8803,2.2952,-.1916;.2046,2.8714,2.1432;.0904,1.7898,2.3095;.8266,3.3107,2.9316;-.7893,3.3409,2.1371;2.7763,3.7387,-.5288;-.8409,-1.056,2.7098;-.4275,-.5033,-2.656;-5.2457,-.1504,-.2684; 0.2664732 0.1518876 0.1359703 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 448 448 448 448 448 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 447 447 447 447 447 MxSgAt= 40 MxSgA2= 40. 1 0.7589 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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C H C O O C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 35 35 35 0.01321 -0.01943 0.00163 -0.00039 -0.00677 -0.00092 -0.00148 0.00009 0.00307 0.03814 0.02872 0.04210 0.00010 0.00211 -0.01271 0.01911 0.01226 -0.00278 -0.00671 0.01305 0.00039 0.00031 0.03715 -0.00330 -0.00450 0.00015 0.00008 -0.00020 0.00000 0.00004 0.00095 -0.00010 0.00003 0.00000 -0.00000 -0.00001 0.00004 0.00191 0.10512 0.00140 14.85395 -21.84355 1.83020 -0.44384 -7.61394 -4.12584 -6.62715 0.41865 13.71081 12.32475 9.28091 13.60166 0.45391 9.41641 -14.28887 21.48211 13.78301 -3.12186 -7.54838 14.67174 1.75769 1.40020 53.29230 -14.76020 -20.12753 0.17423 0.36589 -0.22137 0.01709 0.04223 -0.57820 0.06294 0.03450 0.01266 -0.00667 -0.03103 0.19994 0.83801 46.08938 0.61578 5.30026 -7.79432 0.65306 -0.15837 -2.71684 -1.47220 -2.36473 0.14938 4.89236 4.39778 3.31166 4.85341 0.16197 3.36001 -5.09862 7.66535 4.91812 -1.11396 -2.69345 5.23524 0.62719 0.49963 19.01602 -5.26681 -7.18200 0.06217 0.13056 -0.07899 0.00610 0.01507 -0.20632 0.02246 0.01231 0.00452 -0.00238 -0.01107 0.07134 0.29902 16.44584 0.21972 4.95474 -7.28622 0.61049 -0.14805 -2.53974 -1.37623 -2.21058 0.13965 4.57343 4.11110 3.09578 4.53703 0.15141 3.14098 -4.76625 7.16566 4.59752 -1.04134 -2.51787 4.89397 0.58630 0.46706 17.77640 -4.92347 -6.71382 0.05812 0.12205 -0.07384 0.00570 0.01409 -0.19287 0.02100 0.01151 0.00422 -0.00223 -0.01035 0.06669 0.27953 15.37376 0.20540 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 -0.161430 0.038079 0.001393 0.003446 0.008125 0.000722 0.000598 0.001997 0.005421 -0.156573 -0.118144 -0.180342 0.002319 0.006429 0.015983 -0.014007 -0.021928 0.017818 0.013634 -0.025896 0.002922 0.001750 -0.106288 0.013838 -0.002315 -0.001204 -0.000867 -0.002303 -0.002275 -0.002004 -0.001572 -0.000684 -0.000844 -0.001313 -0.000367 -0.000600 -0.000065 -0.014239 0.172953 -0.031034 -0.150424 0.040208 0.001593 -0.001162 -0.002390 0.000713 0.000807 -0.000840 -0.002871 -0.164531 -0.119836 -0.185037 -0.000983 -0.002794 0.007839 -0.011390 0.001311 0.001001 0.001441 -0.001327 -0.001193 -0.000661 -0.090673 -0.008389 0.004271 -0.000816 -0.001848 -0.000977 -0.001602 0.000217 0.000365 0.001277 0.001139 0.002285 0.000773 0.000719 -0.000765 0.003453 -0.107531 0.007616 0.311853 -0.078286 -0.002986 -0.002284 -0.005735 -0.001435 -0.001405 -0.001157 -0.002550 0.321104 0.237980 0.365379 -0.001336 -0.003635 -0.023821 0.025397 0.020617 -0.018819 -0.015075 0.027223 -0.001729 -0.001088 0.196961 -0.005449 -0.001956 0.002020 0.002715 0.003280 0.003877 0.001787 0.001206 -0.000593 -0.000295 -0.000972 -0.000406 -0.000119 0.000830 0.010786 -0.065422 0.023418 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 0.002901 0.000868 -0.003029 -0.003109 0.000704 -0.001700 -0.001675 -0.001158 0.000979 -0.005976 0.002901 -0.000878 -0.001647 0.002075 0.002136 -0.017031 -0.001624 0.007888 0.002779 -0.009247 0.001336 0.000356 -0.005895 -0.016821 0.020512 -0.000783 -0.000222 -0.000232 0.000234 -0.000218 -0.001026 0.000395 -0.000533 -0.000447 -0.000623 -0.000135 -0.000956 0.013410 -0.053696 -0.004178 0.038287 -0.009884 -0.000461 -0.000048 -0.000923 0.000192 -0.000960 -0.000458 -0.003644 0.052333 0.028828 0.080821 0.001135 0.001716 -0.004573 0.027366 0.006540 -0.008204 -0.004839 0.013671 -0.000552 -0.000548 -0.018769 0.006317 -0.000470 0.002119 0.002556 0.000995 -0.000548 0.000258 0.001341 -0.000645 0.000369 0.000189 0.000301 0.000100 0.001894 0.000627 -0.086263 0.006059 0.014672 0.007745 0.000213 -0.000072 -0.000293 -0.000138 0.000852 0.000096 -0.000491 -0.031330 0.004234 -0.028787 -0.000578 0.000413 0.007800 -0.036701 -0.035310 0.018792 0.015408 -0.044026 0.000163 0.000248 0.020033 -0.000478 0.001353 -0.001438 -0.000349 -0.002229 -0.001842 -0.002514 -0.002339 -0.001751 -0.001109 -0.001189 -0.000592 -0.000812 -0.001378 -0.027442 0.015327 -0.027658 0.9895 -0.1231 -0.0757 0.1202 0.9919 -0.0414 0.0802 0.0319 0.9963 -0.1647 -0.1507 0.3154 -22.104 -20.22 42.324 -7.887 -7.215 15.102 -7.373 -6.745 14.118 1 C 13 0.084 -0.0649 0.9944 0.9891 -0.1156 -0.0911 0.1209 0.9912 0.0545 -0.0796 0.0389 0.0407 -10.685 5.218 5.467 -3.813 1.862 1.951 -3.564 1.741 1.824 2 C 13 0.1302 0.0396 0.9907 0.7068 0.6971 -0.1207 -0.6953 0.7159 0.0628 -0.003 -0.0015 0.0046 -0.408 -0.203 0.611 -0.145 -0.073 0.218 -0.136 -0.068 0.204 3 C 13 0.4423 0.8777 0.1843 -0.0816 -0.1653 0.9829 0.8932 -0.4497 -0.0015 -0.0027 -0.0023 0.005 -0.368 -0.304 0.672 -0.131 -0.109 0.24 -0.123 -0.102 0.224 4 C 13 0.0623 0.0723 0.9954 -0.0723 0.9951 -0.0678 0.9954 0.0678 -0.0672 -0.0058 -0.0024 0.0082 -0.78 -0.325 1.105 -0.278 -0.116 0.394 -0.26 -0.108 0.369 5 C 13 -0.0985 -0.0138 0.995 0.7 0.7097 0.0792 0.7073 -0.7043 0.0602 -0.0015 -0.001 0.0024 -0.775 -0.523 1.297 -0.276 -0.186 0.463 -0.258 -0.174 0.433 6 H 1 0.2943 -0.1202 0.9481 0.6899 0.7133 -0.1237 -0.6614 0.6905 0.2928 -0.0018 -0.001 0.0028 -0.966 -0.513 1.479 -0.345 -0.183 0.528 -0.322 -0.171 0.493 7 H 1 0.3383 0.7266 0.5981 -0.1058 -0.6021 0.7914 0.9351 -0.3309 -0.1268 -0.0013 -0.0012 0.0025 -0.693 -0.624 1.317 -0.247 -0.223 0.47 -0.231 -0.208 0.439 8 H 1 0.3503 0.1032 0.9309 -0.1399 0.9885 -0.057 0.9261 0.1102 -0.3607 -0.004 -0.003 0.007 -2.121 -1.591 3.712 -0.757 -0.568 1.324 -0.707 -0.531 1.238 9 H 1 0.4245 0.9053 0.0126 0.899 -0.4198 -0.1249 0.1078 -0.0643 0.9921 -0.1678 -0.1611 0.3288 -6.47 -6.211 12.682 -2.309 -2.216 4.525 -2.158 -2.072 4.23 10 N 14 0.7437 -0.6665 -0.0516 0.6637 0.7454 -0.0627 0.0802 0.0124 0.9967 -0.1227 -0.1176 0.2404 -4.734 -4.536 9.27 -1.689 -1.619 3.308 -1.579 -1.513 3.092 11 N 14 0.8958 -0.418 -0.1511 0.4208 0.907 -0.0143 0.143 -0.0507 0.9884 -0.1936 -0.185 0.3785 -7.465 -7.135 14.6 -2.664 -2.546 5.21 -2.49 -2.38 4.87 12 N 14 0.0828 0.6967 0.7126 -0.4487 -0.6124 0.6509 0.8899 -0.3736 0.2619 -0.0018 -0.0016 0.0033 -0.944 -0.84 1.785 -0.337 -0.3 0.637 -0.315 -0.28 0.595 13 H 1 -0.1442 -0.095 0.985 -0.2199 0.9736 0.0617 0.9648 0.2077 0.1613 -0.0039 -0.0032 0.0072 -2.094 -1.727 3.821 -0.747 -0.616 1.364 -0.699 -0.576 1.275 14 H 1 0.1163 -0.2287 0.9665 -0.1438 0.959 0.2442 0.9827 0.1674 -0.0787 -0.0262 0.0095 0.0167 -3.518 1.275 2.243 -1.255 0.455 0.8 -1.173 0.425 0.748 15 C 13 0.0157 0.854 0.52 0.9201 0.1913 -0.3419 0.3914 -0.4838 0.7828 -0.0341 -0.0277 0.0618 -4.569 -3.719 8.288 -1.63 -1.327 2.958 -1.524 -1.241 2.765 16 C 13 -0.4929 0.6661 0.5598 0.8656 0.4405 0.238 0.0881 -0.6019 0.7937 -0.0272 -0.021 0.0481 -3.645 -2.812 6.457 -1.3 -1.003 2.304 -1.216 -0.938 2.154 17 C 13 0.2155 -0.5147 0.8299 -0.2653 0.787 0.557 0.9398 0.3402 -0.0331 -0.0326 0.0116 0.021 -4.375 1.562 2.813 -1.561 0.557 1.004 -1.459 0.521 0.938 18 C 13 0.1426 -0.508 0.8495 0.0262 0.8599 0.5099 0.9894 0.0505 -0.1359 -0.0251 0.0107 0.0144 -3.368 1.431 1.938 -1.202 0.511 0.691 -1.124 0.477 0.646 19 C 13 -0.1214 0.7899 0.601 0.9754 0.2071 -0.0751 0.1838 -0.5771 0.7957 -0.0334 -0.0289 0.0623 -4.482 -3.88 8.362 -1.599 -1.384 2.984 -1.495 -1.294 2.789 20 C 13 0.2393 -0.5528 0.7982 -0.1687 0.7859 0.5949 0.9562 0.277 -0.0948 -0.002 -0.0014 0.0034 -1.071 -0.724 1.795 -0.382 -0.258 0.64 -0.357 -0.241 0.599 21 H 1 0.2057 -0.4306 0.8788 -0.0323 0.8945 0.4459 0.9781 0.1201 -0.1701 -0.0013 -6.0E-4 0.0019 -0.714 -0.294 1.008 -0.255 -0.105 0.36 -0.238 -0.098 0.336 22 H 1 0.9625 0.268 0.0415 -0.2639 0.9609 -0.0841 -0.0624 0.07 0.9956 -0.1087 -0.0908 0.1995 -18.618 -15.548 34.165 -6.643 -5.548 12.191 -6.21 -5.186 11.396 23 B 11 0.4892 0.8455 -0.214 -0.0666 0.2809 0.9574 0.8696 -0.4541 0.1937 -0.018 -0.006 0.024 -9.604 -3.217 12.82 -3.427 -1.148 4.575 -3.203 -1.073 4.276 24 H 1 0.7585 -0.648 0.0688 -0.0722 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-0.000000000036 -2299.92480245 7 0.7568 2.287857005930e+03 -1.068025237231e+04 3.461207001896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572444304 LenY= 1572239548 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,39,38,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s17;s16;s20;/rC:-.3767,-2.3001,-.374;-1.8744,-.641,-.3908;-3.3203,-.2751,-.4365;-3.9902,-1.6241,-.0696;-2.962,-2.7265,-.4227;-3.5645,.539,.258;-3.5886,.0588,-1.4512;-4.9476,-1.7744,-.5844;-3.1191,-3.1531,-1.4273;-1.72,-1.9895,-.3811;-.7447,-.0144,-.3739;.1817,-1.0293,-.3537;-4.1894,-1.6498,1.0118;-2.9507,-3.5552,.2987;1.548,-.7169,-.2427;2.2023,-.768,.9934;2.2781,-.2976,-1.3593;3.5438,-.429,1.1182;3.6183,.058,-1.2608;4.236,-.0161,-.016;4.0343,-.4683,2.0895;4.1695,.3856,-2.1411;.2908,-3.6438,-.3886;1.4974,-3.7066,-.3851;-.4092,-4.6318,-.4045;-1.9474,2.3965,2.3806;-2.461,2.124,3.3058;-.6725,2.0647,2.1773;-.0928,1.5062,2.9157;.0989,2.4077,.953;-.6376,3.0132,.0199;1.276,2.1754,.8268;-.003,3.2242,-1.2285;.2361,2.2573,-1.696;-.7186,3.7763,-1.8485;.9232,3.8042,-1.109;-2.5074,2.9572,1.6283;1.492,-.2112,-2.9024;1.3173,-1.2318,2.4076;5.9104,.4221,.1256; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 1 0 0 0 0 1 1 1 1 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_COOMe_add1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 13 15 15 16 16 17 17 18 18 19 19 20 23 23 26 26 26 28 28 30 30 31 33 33 33 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 37 16 17 18 39 19 38 20 21 20 22 40 24 25 27 28 37 29 30 31 32 33 34 35 36 1.3788 1.3882 1.5004 1.4921 1.3573 1.292 1.5503 1.0976 1.1014 1.5483 1.0974 1.0999 1.1027 1.4449 1.0987 1.3742 1.406 4.943 1.3995 1.3985 1.3892 1.7316 1.3901 1.734 1.3914 1.0889 1.3916 1.089 1.7366 1.2082 1.2109 1.0927 1.3329 1.0927 1.0924 1.4871 1.3341 1.2064 1.4163 1.1002 1.0961 1.0993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 4 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 24 27 27 28 26 26 29 28 28 31 30 31 31 31 34 34 35 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 26 26 26 28 28 28 30 30 30 31 33 33 33 33 33 33 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 37 16 17 17 18 39 39 19 38 38 20 21 21 20 22 22 19 40 40 24 25 25 28 37 37 29 30 30 31 32 32 33 34 35 36 35 36 36 26 100.6999 129.427 129.8728 110.738 136.7869 112.469 101.4273 112.2115 109.7942 113.5493 112.1239 107.6888 106.1781 112.6509 109.3446 112.0188 109.1413 107.462 112.8693 101.5994 113.2101 110.2458 107.9346 110.9109 109.5578 136.2793 114.1268 103.383 113.8762 126.5403 119.4813 92.2516 121.0626 120.7237 118.1712 121.4595 119.4811 119.0472 121.5618 119.2642 119.1733 118.6576 120.4188 120.9129 118.5351 120.5022 120.9626 121.61 119.2191 119.1707 119.3861 118.2726 122.3413 121.1114 118.0292 120.8575 122.1236 124.3547 113.5216 113.2096 123.2197 123.5644 115.8962 109.94 106.322 111.1156 110.1327 109.0745 110.2322 77.4056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 12 12 23 23 10 10 23 23 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 3 5 8 4 4 9 9 14 14 2 2 1 1 11 11 4 12 12 17 17 12 12 16 16 15 15 39 39 15 15 38 38 16 16 21 21 17 17 22 22 27 27 37 37 27 28 26 26 29 29 28 32 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 28 28 28 28 30 30 31 31 31 10 10 10 10 12 12 12 12 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 10 10 10 10 10 10 12 12 15 15 15 15 37 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 28 28 28 28 37 37 30 30 30 30 31 31 33 33 33 2 5 2 5 11 15 11 15 24 25 24 25 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 37 37 37 1 2 1 2 1 2 1 15 16 17 16 17 26 18 39 18 39 19 38 19 38 20 21 20 21 20 22 20 22 19 40 19 40 18 40 18 40 29 30 29 30 13 13 31 32 31 32 33 33 34 35 36 1.1248 178.7168 -178.703 -1.111 -1.1496 175.1255 178.6771 -5.0478 179.6672 -0.2918 -0.1123 179.9287 14.5756 136.0976 -104.1819 -166.4308 -44.9088 74.8117 178.4443 0.2676 -0.81 -178.9867 -178.918 0.0635 -23.0387 -145.9992 94.5873 -143.623 93.4165 -25.9971 94.0343 -28.9262 -148.3397 -94.814 23.2187 142.1957 28.5439 146.5766 -94.4464 147.4248 -94.5425 24.4346 2.9432 118.6922 -119.6256 167.4803 -15.006 -72.6146 104.8991 46.8756 -135.6107 0.7202 -175.8423 -78.2902 104.1267 97.7967 -79.7864 -128.3154 -178.3762 0.3434 -0.733 177.9865 177.8361 -1.8458 0.1847 -179.4973 0.765 179.5809 -177.96 0.8559 0.3087 -179.7781 179.991 -0.0958 -0.2476 179.5614 -179.0574 0.7516 -0.2789 179.912 179.8083 -0.0008 0.4038 -179.4596 179.8903 0.0269 -77.6501 102.848 -4.2086 174.9075 175.9176 -4.9664 -172.8503 8.0372 64.0097 -176.7969 -56.8383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00142 0.00212 0.00276 0.00342 0.00418 0.00683 0.00819 0.00995 0.01138 0.01353 0.01599 0.01738 0.01809 0.01835 0.02025 0.02208 0.02367 0.02413 0.02465 0.02535 0.02722 0.02742 0.03278 0.03320 0.03408 0.03467 0.03568 0.03723 0.03981 0.04364 0.04664 0.04906 0.05596 0.05937 0.06496 0.06885 0.07111 0.07453 0.07786 0.08063 0.08185 0.08292 0.08434 0.08514 0.09201 0.10674 0.10830 0.11310 0.11579 0.13361 0.13783 0.14719 0.16749 0.16917 0.17033 0.17306 0.17533 0.18706 0.18898 0.19137 0.20534 0.20885 0.22412 0.22700 0.22802 0.23115 0.23376 0.23611 0.23679 0.24016 0.25038 0.26023 0.27062 0.27494 0.27543 0.28058 0.28131 0.31060 0.31654 0.32295 0.33107 0.33906 0.34029 0.34403 0.34502 0.34666 0.34716 0.35039 0.35107 0.35379 0.35537 0.36367 0.36553 0.36730 0.37276 0.37349 0.37747 0.39978 0.41277 0.42202 0.43585 0.45063 0.46942 0.47685 0.49493 0.50197 0.50386 0.50802 0.53549 0.64484 0.66541 0.92593 1.47035 Angle between quadratic step and forces= 78.64 degrees. 1 2 0.00054352 0.00000044 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.60550 2.62330 2.83543 2.81967 2.56501 2.44155 2.92960 2.07418 2.08135 2.92583 2.07373 2.07852 2.08377 2.73051 2.07627 2.59692 2.65700 9.34099 2.64463 2.64269 2.62527 3.27227 2.62696 3.27669 2.62930 2.05765 2.62978 2.05792 3.28168 2.28325 2.28828 2.06487 2.51881 2.06495 2.06432 2.81030 2.52110 2.27983 2.67638 2.07911 2.07125 2.07739 1.75754 2.25893 2.26671 1.93274 2.38738 1.96295 1.77024 1.95846 1.91627 1.98181 1.95693 1.87952 1.85316 1.96613 1.90842 1.95510 1.90488 1.87557 1.96994 1.77324 1.97589 1.92415 1.88381 1.93576 1.91214 2.37852 1.99189 1.80437 1.98752 2.20855 2.08534 1.61009 2.11294 2.10703 2.06248 2.11987 2.08534 2.07777 2.12165 2.08155 2.07997 2.07097 2.10170 2.11033 2.06883 2.10316 2.11120 2.12249 2.08077 2.07992 2.08368 2.06425 2.13526 2.11379 2.06000 2.10936 2.13146 2.17040 1.98133 1.97588 2.15059 2.15661 2.02277 1.91882 1.85567 1.93933 1.92218 1.90371 1.92392 1.35098 0.01963 3.11920 -3.11896 -0.01939 -0.02006 3.05652 3.11850 -0.08810 3.13578 -0.00509 -0.00196 3.14035 0.25439 2.37535 -1.81832 -2.90477 -0.78381 1.30571 3.11444 0.00467 -0.01414 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10.348156 9.714297 4.523642 3.989891 3.989578 2.703812 2.703365 1.736589 2.858273 2.858313 6.955356 6.064813 8.109315 8.410006 9.115438 7.088230 6.708091 6.196855 7.042871 5.004354 6.682316 6.235692 7.687110 6.151045 8.918803 5.393764 5.388878 0.000000 C15H16BCl3N3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.34939999999995 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,39,38,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s17;s16;s20;/rC:1.3425,-2.0938,-.1892;2.6001,-.3333,.3725;3.9816,.1826,.5998;4.8357,-.9127,-.0887;3.9604,-2.1896,-.1144;4.126,1.1838,.1737;4.1825,.2468,1.6809;5.7946,-1.0814,.4175;4.1548,-2.8597,.7395;2.6307,-1.6323,-.02;1.3961,.126,.4663;.617,-.9494,.1126;5.0571,-.6064,-1.1216;4.0756,-2.7751,-1.037;-.7768,-.7919,.0155;-1.3943,-.5728,-1.2211;-1.5783,-.8002,1.1615;-2.7668,-.383,-1.3226;-2.9523,-.6018,1.0898;-3.5303,-.3976,-.1595;-3.2287,-.2071,-2.2928;-3.5596,-.6082,1.9938;.8639,-3.4593,-.586;-.3227,-3.669,-.6752;1.6913,-4.3158,-.8055;2.3122,3.348,-1.4377;2.8757,3.4148,-2.3715;1.0907,2.8155,-1.407;.6065,2.4206,-2.3031;.2565,2.6991,-.1814;.8858,3.1032,.9233;-.8803,2.2952,-.1916;.2046,2.8714,2.1432;.0904,1.7898,2.3095;.8266,3.3107,2.9316;-.7893,3.3409,2.1371;2.7763,3.7387,-.5288;-.8409,-1.056,2.7098;-.4275,-.5033,-2.656;-5.2457,-.1504,-.2684; 0.2664732 0.1518876 0.1359703 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 447 447 447 447 447 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -2299.92480245026 -2299.92480245 1 0.7568 2.287857007384e+03 -1.068025235084e+04 3.461206978977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572444304 LenY= 1572239548 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7568 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12033 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.54D-14 1.00D-09 XBig12= 2.67D+02 3.90D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.54D-14 1.00D-09 XBig12= 2.89D+01 1.18D+00. 120 vectors produced by pass 2 Test12= 6.54D-14 1.00D-09 XBig12= 1.06D+00 1.81D-01. 120 vectors produced by pass 3 Test12= 6.54D-14 1.00D-09 XBig12= 2.24D-02 2.09D-02. 120 vectors produced by pass 4 Test12= 6.54D-14 1.00D-09 XBig12= 2.48D-04 2.00D-03. 120 vectors produced by pass 5 Test12= 6.54D-14 1.00D-09 XBig12= 2.99D-06 1.69D-04. 120 vectors produced by pass 6 Test12= 6.54D-14 1.00D-09 XBig12= 2.67D-08 1.28D-05. 78 vectors produced by pass 7 Test12= 6.54D-14 1.00D-09 XBig12= 2.66D-10 1.25D-06. 22 vectors produced by pass 8 Test12= 6.54D-14 1.00D-09 XBig12= 2.55D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 6.54D-14 1.00D-09 XBig12= 2.53D-14 1.39D-08. 2 vectors produced by pass 10 Test12= 6.54D-14 1.00D-09 XBig12= 4.48D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 945 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.355 3.416 192.441 -2.135 6.567 200.476 298.717 5.025 204.523 0.114 4.741 244.499 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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C H C O O C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 35 35 35 -0.00765 -0.01555 0.00099 -0.00028 -0.00663 -0.00078 -0.00129 0.00003 0.00305 0.04202 0.02146 0.07005 0.00007 0.00183 -0.01259 0.01126 0.01249 0.00091 0.00033 0.00086 0.00013 0.00012 0.04450 -0.00604 -0.00607 0.00024 -0.00002 0.00016 0.00001 0.00007 -0.00011 0.00003 0.00012 0.00001 -0.00000 0.00001 -0.00002 -0.00003 0.00327 0.00008 -8.59980 -17.47967 1.10755 -0.31215 -7.45674 -3.47648 -5.76374 0.14356 13.62254 13.57709 6.93539 22.63420 0.33200 8.16712 -14.15500 12.65844 14.04194 1.02832 0.36674 0.96174 0.60108 0.52155 63.82393 -26.98761 -27.15236 0.27099 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-0.0055 -0.0024 0.0079 -0.732 -0.325 1.058 -0.261 -0.116 0.377 -0.244 -0.108 0.353 5 C 13 0.1489 -0.2699 0.9513 -0.6609 0.6884 0.2988 0.7355 0.6732 0.0759 -0.0015 -0.0011 0.0026 -0.807 -0.599 1.406 -0.288 -0.214 0.502 -0.269 -0.2 0.469 6 H 1 -0.2363 -0.3789 0.8948 -0.66 0.7384 0.1384 0.7132 0.5578 0.4246 -0.0019 -0.0011 0.003 -1.014 -0.574 1.588 -0.362 -0.205 0.567 -0.338 -0.192 0.53 7 H 1 -0.2517 0.4571 0.8531 -0.1636 0.8486 -0.503 0.9539 0.2662 0.1388 -0.0013 -0.0012 0.0025 -0.694 -0.621 1.315 -0.248 -0.222 0.469 -0.232 -0.207 0.439 8 H 1 -0.3078 -0.1105 0.945 0.1707 0.9707 0.1691 0.936 -0.2133 0.2799 -0.0038 -0.0029 0.0067 -2.011 -1.565 3.576 -0.718 -0.559 1.276 -0.671 -0.522 1.193 9 H 1 -0.3575 0.8984 0.255 0.9324 0.3278 0.1524 -0.0533 -0.2922 0.9549 -0.1696 -0.1625 0.332 -6.54 -6.265 12.805 -2.334 -2.236 4.569 -2.182 -2.09 4.271 10 N 14 0.6745 0.7033 0.2245 0.737 -0.6591 -0.1499 -0.0426 -0.2666 0.9629 -0.1 -0.0947 0.1947 -3.857 -3.65 7.508 -1.376 -1.303 2.679 -1.287 -1.218 2.504 11 N 14 0.9734 0.1844 0.1361 -0.2145 0.9419 0.2583 -0.0806 -0.2806 0.9564 -0.2763 -0.2654 0.5417 -10.658 -10.236 20.894 -3.803 -3.653 7.455 -3.555 -3.414 6.969 12 N 14 0.022 0.4438 0.8958 -0.4733 0.7939 -0.3817 0.8806 0.4156 -0.2275 -0.0018 -0.0016 0.0034 -0.952 -0.86 1.813 -0.34 -0.307 0.647 -0.318 -0.287 0.605 13 H 1 0.1549 -0.4022 0.9023 0.258 0.8982 0.356 0.9536 -0.1776 -0.2429 -0.004 -0.0031 0.0071 -2.108 -1.655 3.763 -0.752 -0.591 1.343 -0.703 -0.552 1.255 14 H 1 0.2351 0.9526 -0.1928 0.0728 0.1806 0.9809 0.9692 -0.2447 -0.0269 -0.0098 -0.0028 0.0126 -1.318 -0.379 1.697 -0.47 -0.135 0.605 -0.44 -0.126 0.566 15 C 13 -0.6338 -0.3088 0.7092 -0.3102 0.9414 0.1327 0.7086 0.1359 0.6924 -0.0088 -0.001 0.0098 -1.186 -0.136 1.322 -0.423 -0.048 0.472 -0.396 -0.045 0.441 16 C 13 0.4673 -0.2397 0.851 0.6022 0.7911 -0.1078 0.6474 -0.5628 -0.5139 -0.0086 -0.0044 0.013 -1.159 -0.59 1.748 -0.413 -0.21 0.624 -0.386 -0.197 0.583 17 C 13 0.3168 0.9382 0.1392 -0.2102 -0.0737 0.9749 0.9249 -0.3381 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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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6430 22.4044 28.2447 29.3627 35.8287 50.0604 54.6974 65.3828 94.2550 119.2329 123.8638 131.9417 143.8414 168.8011 173.2874 176.1146 192.6639 197.5906 200.1588 212.7197 229.3200 231.2773 249.6066 270.5409 345.6145 349.3601 387.5717 393.1855 437.0235 442.7388 511.0119 523.9399 536.7778 544.7039 553.2050 557.7324 607.4854 621.3387 632.9166 646.5551 647.9389 682.7961 748.9116 782.5972 793.3987 801.6273 835.5302 837.7889 849.8907 864.5685 893.4115 895.2303 902.9287 910.1538 911.7567 941.0239 994.4697 1008.9207 1025.7872 1037.8367 1070.0600 1089.9081 1109.4677 1143.5599 1145.1910 1176.0178 1180.1263 1190.3400 1198.8458 1204.9867 1221.8245 1222.2418 1234.0719 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AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,39,38,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s17;s16;s20;/rC:-.3767,-2.3001,-.374;-1.8744,-.641,-.3908;-3.3203,-.2751,-.4365;-3.9902,-1.6241,-.0696;-2.962,-2.7265,-.4227;-3.5645,.539,.258;-3.5886,.0588,-1.4512;-4.9476,-1.7744,-.5844;-3.1191,-3.1531,-1.4273;-1.72,-1.9895,-.3811;-.7447,-.0144,-.3739;.1817,-1.0293,-.3537;-4.1894,-1.6498,1.0118;-2.9507,-3.5552,.2987;1.548,-.7169,-.2427;2.2023,-.768,.9934;2.2781,-.2976,-1.3593;3.5438,-.429,1.1182;3.6183,.058,-1.2608;4.236,-.0161,-.016;4.0343,-.4683,2.0895;4.1695,.3856,-2.1411;.2908,-3.6438,-.3886;1.4974,-3.7066,-.3851;-.4092,-4.6318,-.4045;-1.9474,2.3965,2.3806;-2.461,2.124,3.3058;-.6725,2.0647,2.1773;-.0928,1.5062,2.9157;.0989,2.4077,.953;-.6376,3.0132,.0199;1.276,2.1754,.8268;-.003,3.2242,-1.2285;.2361,2.2573,-1.696;-.7186,3.7763,-1.8485;.9232,3.8042,-1.109;-2.5074,2.9572,1.6283;1.492,-.2112,-2.9024;1.3173,-1.2318,2.4076;5.9104,.4221,.1256; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C15H16BCl3N3O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.34939999999995 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,39,38,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s17;s16;s20;/rC:-.3767,-2.3001,-.374;-1.8744,-.641,-.3908;-3.3203,-.2751,-.4365;-3.9902,-1.6241,-.0696;-2.962,-2.7265,-.4227;-3.5645,.539,.258;-3.5886,.0588,-1.4512;-4.9476,-1.7744,-.5844;-3.1191,-3.1531,-1.4273;-1.72,-1.9895,-.3811;-.7447,-.0144,-.3739;.1817,-1.0293,-.3537;-4.1894,-1.6498,1.0118;-2.9507,-3.5552,.2987;1.548,-.7169,-.2427;2.2023,-.768,.9934;2.2781,-.2976,-1.3593;3.5438,-.429,1.1182;3.6183,.058,-1.2608;4.236,-.0161,-.016;4.0343,-.4683,2.0895;4.1695,.3856,-2.1411;.2908,-3.6438,-.3886;1.4974,-3.7066,-.3851;-.4092,-4.6318,-.4045;-1.9474,2.3965,2.3806;-2.461,2.124,3.3058;-.6725,2.0647,2.1773;-.0928,1.5062,2.9157;.0989,2.4077,.953;-.6376,3.0132,.0199;1.276,2.1754,.8268;-.003,3.2242,-1.2285;.2361,2.2573,-1.696;-.7186,3.7763,-1.8485;.9232,3.8042,-1.109;-2.5074,2.9572,1.6283;1.492,-.2112,-2.9024;1.3173,-1.2318,2.4076;5.9104,.4221,.1256; chk=4tay_COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 1 0 0 0 0 1 1 1 1 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_COOMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1140 A 1001 A 1001 1550 1140 100 99 2631.2991381879 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0355761566 0.000000 2.235258 0.000000 3.573430 1.492106 0.000000 3.688829 2.355065 1.550277 0.000000 2.620770 2.352349 2.477513 1.548281 0.000000 4.315319 2.160867 1.097608 2.228858 3.389709 0.000000 4.128127 2.133665 1.101404 2.214173 3.034573 1.775522 0.000000 4.605919 3.281247 2.217638 1.097370 2.208024 2.823913 2.441096 0.000000 3.059147 2.989085 3.050424 2.222628 1.102685 4.082940 3.246145 2.440272 0.000000 1.378772 1.357347 2.345863 2.320474 1.444921 3.194326 2.971928 3.241214 2.099149 0.000000 2.315148 1.292014 2.589541 3.635606 3.503567 2.942238 3.042023 4.561451 4.074246 2.202763 0.000000 1.388193 2.092781 3.583186 4.223646 3.573272 4.106956 4.074715 5.188255 4.069221 2.130450 1.374230 0.000000 4.108569 2.888596 2.177800 1.099906 2.173423 2.397845 3.057265 1.771551 3.058607 2.855472 4.057210 4.621228 0.000000 2.941639 3.182175 3.381710 2.223778 1.098717 4.140139 4.065714 2.817616 1.780234 2.104335 4.225641 4.076415 2.381918 0.000000 2.495634 3.426531 4.892169 5.614753 4.940838 5.288255 5.333601 6.590052 5.396390 3.509753 2.401508 1.406026 5.946611 5.346702 0.000000 3.296697 4.307221 5.725981 6.341193 5.701932 5.958608 6.339911 7.390820 6.314009 4.331922 3.334990 2.442542 6.452293 5.899528 1.399477 0.000000 3.468212 4.277809 5.673976 6.535674 5.851148 6.119737 5.878236 7.415698 6.106434 4.450135 3.191929 2.437558 7.019913 6.379703 1.398451 2.400443 0.000000 4.593196 5.628413 7.039609 7.720131 7.069571 7.225232 7.596741 8.764297 7.635116 5.691208 4.559487 3.718960 7.829656 7.254134 2.432661 1.389231 2.785183 0.000000 4.723049 5.605019 6.995348 7.882829 7.194279 7.357349 7.209454 8.785851 7.465439 5.784767 4.452820 3.716970 8.309157 7.657616 2.433761 2.787209 1.390127 2.429446 0.000000 5.159588 6.153745 7.572417 8.382096 7.702187 7.824995 7.955504 9.367701 8.119776 6.284973 4.993519 4.192651 8.643639 8.016988 2.787053 2.391614 2.391087 1.391363 1.391620 0.000000 5.374079 6.410513 7.778673 8.389898 7.769139 7.880989 8.421567 9.462049 8.411178 6.444311 5.395622 4.596381 8.377710 7.843813 3.417947 2.155777 3.873989 1.088863 3.416795 2.162899 0.000000 5.568006 6.375444 7.709631 8.655098 7.968468 8.098929 7.795531 9.497909 8.133602 6.589665 5.237515 4.593386 9.162645 8.495781 3.419242 3.876206 2.157584 3.417266 1.089006 2.163772 4.318007 0.000000 1.500447 3.702090 4.938657 4.744248 3.379839 5.725137 5.467007 5.565434 3.598204 2.603860 3.774302 2.617072 5.099947 3.314690 3.188897 3.719502 4.011093 4.815402 5.053447 5.372540 5.499046 5.861023 0.000000 2.343148 4.557115 5.915024 5.877913 4.565985 6.637832 6.417322 6.731366 4.764950 3.646890 4.319640 2.983300 6.206535 4.502830 2.993511 3.321522 3.630390 4.146129 4.408836 4.610413 4.800648 5.193218 1.208242 0.000000 2.332132 4.251331 5.239843 4.688464 3.185454 6.093574 5.762442 5.366033 3.252107 2.949668 4.629686 3.651004 5.018776 2.848249 4.379899 4.868621 5.188293 5.967302 6.240919 6.560002 6.580272 7.011001 1.210905 2.119319 0.000000 5.666789 4.112396 4.118061 5.132436 5.927337 3.251259 4.779236 5.931996 6.831636 5.187959 3.853054 4.872877 4.824122 6.384575 5.365875 5.399836 6.252996 6.303131 7.050189 7.056794 6.638639 7.867979 7.011656 7.534087 7.714868 0.000000 6.120301 4.653357 4.527588 5.270706 6.138468 3.608185 5.307119 6.042697 7.119256 5.573414 4.588981 5.506261 4.742475 6.444816 6.060945 5.954655 7.077214 6.881928 7.879112 7.775885 7.098465 8.755214 7.381705 7.955340 7.976053 1.092683 0.000000 5.064392 3.919214 4.395158 5.446391 5.912531 3.791414 5.068841 6.375102 6.797422 4.907004 3.291879 4.087589 5.246329 6.348391 4.304025 4.206035 5.176357 5.011727 5.853097 5.764898 5.345816 6.701704 6.332429 6.676987 7.181806 1.332895 2.115574 0.000000 5.038867 4.326342 4.982680 5.822436 6.106836 4.477883 5.778015 6.825105 7.051925 5.073054 3.682190 4.146420 5.510607 6.374424 4.196398 3.759618 5.210634 4.494485 5.771704 5.445226 4.649047 6.707722 6.130944 6.371542 6.985600 2.125658 2.478395 1.092391 0.000000 4.914322 3.872255 4.562816 5.832891 6.133734 4.170782 4.989531 6.732093 6.851625 4.941987 2.887718 3.677954 5.903912 6.729342 3.645949 3.809342 4.173107 4.465551 4.775811 4.891786 5.004998 5.498364 6.201476 6.413344 7.187202 2.495074 3.488422 1.487147 2.168321 0.000000 5.334294 3.879630 4.268279 5.723041 6.208373 3.839896 4.427306 6.470126 6.802666 5.134113 3.054995 4.141588 5.944966 6.969348 4.331280 4.828103 4.622297 5.526215 5.337285 5.738523 6.183105 5.889195 6.733910 7.062457 7.660209 2.769259 3.861648 2.356955 3.309639 1.334109 0.000000 4.919730 4.397748 5.359791 6.555444 6.599400 5.141190 5.773574 7.505101 7.265827 5.270805 3.212520 3.586305 6.673630 7.140296 3.095726 3.090236 3.449573 3.465624 3.785229 3.778198 4.023875 4.514871 6.025969 6.009666 7.120034 3.585169 4.484791 2.373381 2.585539 1.206436 2.239432 0.000000 5.602448 4.375332 4.886394 6.383382 6.694515 4.701485 4.788096 7.060462 7.100696 5.554108 3.430556 4.346414 6.804463 7.548566 4.348513 5.073206 4.198042 5.606409 4.810340 5.471637 6.398655 5.128322 6.925417 7.141289 7.909509 4.182300 5.273713 3.659538 4.487107 2.331547 1.416277 2.638191 0.000000 4.784705 3.815529 4.543964 5.964325 6.057113 4.605981 4.418363 6.660461 6.372045 4.857003 2.805453 3.550579 6.494851 6.922406 3.560803 4.500132 3.287995 5.106503 4.057799 4.897985 6.015394 4.378678 6.044512 6.235204 7.038791 4.626635 5.684189 3.983107 4.684033 2.656833 2.068607 2.729962 1.100218 0.000000 6.262055 4.792996 5.017567 6.559907 7.025127 4.797478 4.713180 7.091696 7.345491 6.033201 4.067446 5.112561 7.047673 7.958799 5.282516 6.103965 5.080983 6.682308 5.742819 6.502992 7.490933 5.956169 7.629428 7.940122 8.536768 4.615090 5.686143 4.374761 5.314374 3.223325 2.019828 3.701157 1.096061 1.800545 0.000000 6.284288 5.301134 5.924522 7.395190 7.629981 5.715669 5.873774 8.115551 8.052702 6.409561 4.231267 4.948023 7.770589 8.434964 4.645571 5.192392 4.327085 5.454126 4.617445 5.173445 6.177642 4.826054 7.509484 7.567424 8.569584 4.732752 5.810815 4.046185 4.744583 2.623244 2.082325 2.554331 1.099305 1.791496 1.800887 0.000000 6.015714 4.174254 3.920768 5.105940 6.059603 2.973721 4.365017 5.765315 6.859129 5.396993 3.993332 5.201137 4.943038 6.661514 5.783307 6.038388 6.513172 6.952946 7.367302 7.551045 7.398678 8.087186 7.447968 8.031103 8.131924 1.092726 1.873549 2.112993 3.097311 2.747890 2.467032 3.945632 3.808547 4.366686 3.994852 4.469790 0.000000 3.774664 4.222033 5.407600 6.330521 5.684525 6.009821 5.290626 7.020320 5.665046 4.453710 3.381482 2.980270 7.047577 6.416074 2.707944 3.998956 1.733951 4.519130 2.699808 3.987419 5.607920 2.846912 4.420963 4.307534 5.421774 6.821947 7.721438 5.972270 6.269847 4.864519 4.844776 4.432803 4.103462 3.020949 4.679443 4.434340 6.823579 0.000000 3.427466 4.285663 5.523687 5.870237 5.343882 5.620323 6.373658 6.963846 6.170852 4.192295 3.670202 2.992527 5.696142 5.297210 2.709657 1.731609 3.998176 2.695259 4.518346 3.983769 2.840125 5.607240 3.832788 3.735718 4.737964 4.880904 5.132665 3.857415 3.121409 4.104447 5.248164 3.756341 5.900865 5.493857 6.880416 6.154924 5.725715 5.409985 0.000000 6.869300 7.874067 9.274050 10.111779 9.430545 9.476529 9.635851 11.100719 9.834969 8.018420 6.688062 5.929165 10.348156 9.714297 4.523642 3.989891 3.989578 2.703812 2.703365 1.736589 2.858273 2.858313 6.955356 6.064813 8.109315 8.410006 9.115438 7.088230 6.708091 6.196855 7.042871 5.004354 6.682316 6.235692 7.687110 6.151045 8.918803 5.393764 5.388878 0.000000 C15H16BCl3N3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.34939999999995 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,39,38,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s17;s16;s20;/rC:1.3425,-2.0938,-.1892;2.6001,-.3333,.3725;3.9816,.1826,.5998;4.8357,-.9127,-.0887;3.9604,-2.1896,-.1144;4.126,1.1838,.1737;4.1825,.2468,1.6809;5.7946,-1.0814,.4175;4.1548,-2.8597,.7395;2.6307,-1.6323,-.02;1.3961,.126,.4663;.617,-.9494,.1126;5.0571,-.6064,-1.1216;4.0756,-2.7751,-1.037;-.7768,-.7919,.0155;-1.3943,-.5728,-1.2211;-1.5783,-.8002,1.1615;-2.7668,-.383,-1.3226;-2.9523,-.6018,1.0898;-3.5303,-.3976,-.1595;-3.2287,-.2071,-2.2928;-3.5596,-.6082,1.9938;.8639,-3.4593,-.586;-.3227,-3.669,-.6752;1.6913,-4.3158,-.8055;2.3122,3.348,-1.4377;2.8757,3.4148,-2.3715;1.0907,2.8155,-1.407;.6065,2.4206,-2.3031;.2565,2.6991,-.1814;.8858,3.1032,.9233;-.8803,2.2952,-.1916;.2046,2.8714,2.1432;.0904,1.7898,2.3095;.8266,3.3107,2.9316;-.7893,3.3409,2.1371;2.7763,3.7387,-.5288;-.8409,-1.056,2.7098;-.4275,-.5033,-2.656;-5.2457,-.1504,-.2684; 0.2664732 0.1518876 0.1359703 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1121 1117 1120 1120 1121 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -2300.81326703744 -2300.95591499047 -0.142647953036 -2301.39525996254 -0.439344972071 -2301.39682963498 -0.001569672438 -2301.39693343597 -0.000103800990 -2301.39694993955 -0.000016503578 -2301.39695176739 -0.000001827839 -2301.39695218433 -0.000000416940 -2301.39695227488 -0.000000090551 -2301.39695230912 -0.000000034239 -2301.39695232255 -0.000000013431 -2301.39695232460 -0.000000002055 -2301.39695232505 -0.000000000451 -2301.39695232517 -0.000000000119 -2301.39695232521 -0.000000000039 -2301.39695232520 0.000000000013 -2301.39695233 16 0.7575 2.294719666550e+03 -1.068998651319e+04 3.462606332284e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570240584 LenY= 1568939844 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7575 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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C H C O O C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 35 35 35 -0.02238 -0.00821 0.00064 -0.00037 -0.00442 -0.00082 -0.00133 0.00004 0.00299 0.01800 0.00886 0.03317 0.00006 0.00180 -0.00877 0.00900 0.00989 0.00113 0.00062 0.00033 0.00015 0.00012 0.00980 -0.00653 -0.00662 0.00010 -0.00002 0.00015 0.00001 0.00005 -0.00009 0.00005 0.00012 0.00001 -0.00000 0.00001 -0.00002 -0.00008 0.00363 0.00006 -25.16023 -9.22928 0.71474 -0.42082 -4.96552 -3.67140 -5.92673 0.16405 13.37404 5.81671 2.86289 10.71882 0.28264 8.02422 -9.85675 10.11779 11.12192 1.27235 0.69921 0.37281 0.67112 0.54620 14.05553 -29.20443 -29.61052 0.11263 -0.07689 0.16360 0.04474 0.06095 0.05551 -0.02745 0.13321 0.03796 -0.01151 0.05413 -0.06990 -0.03443 1.59269 0.02813 -8.97779 -3.29324 0.25504 -0.15016 -1.77182 -1.31005 -2.11480 0.05854 4.77219 2.07555 1.02155 3.82474 0.10085 2.86324 -3.51713 3.61028 3.96858 0.45401 0.24949 0.13303 0.23947 0.19490 5.01536 -10.42087 -10.56577 0.04019 -0.02743 0.05838 0.01596 0.02175 0.01981 -0.00979 0.04753 0.01355 -0.00411 0.01931 -0.02494 -0.01228 0.56831 0.01004 -8.39255 -3.07856 0.23841 -0.14037 -1.65632 -1.22465 -1.97694 0.05472 4.46110 1.94025 0.95496 3.57541 0.09428 2.67659 -3.28786 3.37493 3.70987 0.42441 0.23323 0.12436 0.22386 0.18219 4.68842 -9.74155 -9.87701 0.03757 -0.02565 0.05457 0.01492 0.02033 0.01852 -0.00916 0.04443 0.01266 -0.00384 0.01806 -0.02332 -0.01148 0.53127 0.00938 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 -0.115673 0.029678 0.001449 0.003441 0.007656 0.000953 0.000975 0.002117 0.005480 -0.167925 -0.103120 -0.288105 0.002251 0.006148 0.011295 0.001425 0.002000 0.004357 0.004324 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2301.3969523 S2=0.757454 S2-1=0. S2A=0.750035 RMSD=4.951e-09 Dipole=-2.3646599,0.7140949,-0.0707559 Quadrupole=14.2147169,-14.2189953,0.0042785,3.2973703,-0.582131,-3.4036283 PG=C01 [X(C15H16B1Cl3N3O2)] 0 -0.3766545018 -2.3000938031 -0.3739766786 0 -1.8744427768 -0.6409591674 -0.3907736027 0 -3.3202779114 -0.2751071206 -0.4365285625 0 -3.9902239793 -1.6241365081 -0.0695801546 0 -2.9620361973 -2.7265441046 -0.4227088642 0 -3.5644542266 0.5390192444 0.257963929 0 -3.5885895945 0.0588160615 -1.4512178536 0 -4.9476313977 -1.7743660623 -0.5843849022 0 -3.1191302977 -3.1531143112 -1.4273352015 0 -1.7199577089 -1.9894509616 -0.3810898694 0 -0.7446574816 -0.0143805268 -0.3739080096 0 0.181660363 -1.0292862783 -0.3536974368 0 -4.1893869005 -1.6497681045 1.0118400447 0 -2.9506660491 -3.5551658141 0.2987027853 0 1.5480442431 -0.7169052967 -0.2426855171 0 2.2023421508 -0.7679835859 0.9933656199 0 2.2781091492 -0.2976435848 -1.3593277469 0 3.5437795525 -0.42897244 1.1181867585 0 3.618348231 0.0580256171 -1.2607793415 0 4.2360147233 -0.0161398584 -0.0159525429 0 4.0342801117 -0.4682730416 2.089518969 0 4.1694802831 0.3855601779 -2.1410685543 0 0.2907624803 -3.6438494843 -0.3886440236 0 1.497369048 -3.7065992899 -0.3850608293 0 -0.40923526 -4.6317982482 -0.4045149728 0 -1.947366057 2.3964603406 2.3806092101 0 -2.4610117807 2.1240478188 3.3057662041 0 -0.6725259712 2.0647140241 2.1772932198 0 -0.0927818914 1.506169254 2.915698138 0 0.0989171097 2.407714545 0.953025674 0 -0.6376136516 3.0132335084 0.0199033511 0 1.2760362743 2.1754456185 0.8268179697 0 -0.002954843 3.2241735199 -1.2285170131 0 0.236136526 2.2573348074 -1.6959966997 0 -0.7186109107 3.776269527 -1.848496941 0 0.9231881904 3.8042058519 -1.1089628345 0 -2.5074020493 2.9572381509 1.628319986 0 1.4919504458 -0.2111983778 -2.902398876 0 1.3172755041 -1.2318468388 2.4075641838 0 5.9104284817 0.4220939716 0.1255845354