Gaussian 16 GINC-IRENE3238 ZOUBRITL MeQClBF2-H- ES64L-G16RevC.01 2-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) optcyc=300 scfcyc=300 162.3130064 -1 1 AuxInfo=1/0/N:8,2,1,6,12,13,14,5,4,3/E:(6,7)/CRV:2.3,3.3,4.4,8.2,9.2/rA:14nC3C3NN2N2B4HCHHHClFF/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s1;s6;s6;/rC:2.871,1.7586,1.005;3.063,.4185,.7486;2.0434,2.2088,.0354;1.7245,1.2127,-.7985;2.3323,.1417,-.3781;3.9569,-.6461,1.5776;4.0217,-1.748,1.035;1.5179,3.5394,-.168;2.3304,4.2508,-.328;.8817,3.512,-1.0512;.9262,3.8512,.6948;3.4925,2.8053,2.2761;5.2988,-.0853,1.7053;3.4256,-.8003,2.9287; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQClBF2-H-.log nprocshared=64 mem=30GB chk=MeQClBF2-H-.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 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQClBF2-H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 6 8 8 8 2 3 12 5 6 4 8 5 7 13 14 9 10 11 1.3778 1.3519 1.76 1.3711 1.6185 1.3377 1.445 1.3013 1.23 1.46 1.46 1.0918 1.0888 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 4 3 2 2 2 2 7 7 13 3 3 3 9 9 10 1 1 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 8 8 8 8 8 8 3 12 12 5 6 6 4 8 8 5 4 7 13 14 13 14 14 9 10 11 10 11 11 106.0054 131.5775 122.4171 105.9662 128.4166 125.6172 110.1862 129.0692 120.7446 107.4651 110.3768 113.1054 107.4443 110.0278 109.5322 109.4349 107.1047 110.4863 107.6725 110.4172 109.4129 109.4538 109.3665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 12 12 2 2 12 12 1 6 1 1 1 5 5 5 1 8 1 1 1 4 4 4 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 4 4 8 8 8 8 8 8 5 5 6 5 6 4 8 4 8 4 4 7 13 14 7 13 14 5 5 9 10 11 9 10 11 2 0.1985 -179.8185 -179.8923 0.0907 -0.1248 179.8456 179.9557 -0.0739 -0.2116 179.8048 -174.1734 -53.1703 63.105 5.8065 126.8095 -116.9152 -0.0047 -179.978 60.8657 -179.7 -60.3618 -119.1666 0.2677 119.6059 0.1362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00839 0.01349 0.01674 0.02588 0.04602 0.05793 0.07347 0.07570 0.07970 0.10380 0.14019 0.15951 0.16127 0.16183 0.16353 0.21399 0.22760 0.23291 0.24160 0.24909 0.25680 0.27375 0.32182 0.34591 0.34612 0.34952 0.35350 0.36573 0.37715 0.41151 0.47242 0.50330 0.55408 0.60923 0.67608 -2.20007833e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.60259 2.55401 3.24964 2.58636 3.07082 2.52937 2.73082 2.46031 2.31474 2.73801 2.73877 2.06236 2.05640 2.06195 1.87533 2.29630 2.11155 1.82735 2.27965 2.17607 1.90463 2.26146 2.11710 1.87698 1.94049 1.94666 1.90551 1.89687 1.92089 1.92533 1.86662 1.92752 1.87003 1.92553 1.91582 1.90945 1.91520 -0.00037 -3.12577 3.13567 0.01028 0.00023 -3.14084 -3.13652 0.00560 0.00040 3.12704 -3.11538 -0.98876 1.04146 0.04527 2.17189 -2.08107 0.00002 3.14114 1.08434 -3.11287 -1.02876 -2.05668 0.02930 2.11341 -0.00027 0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00001 0.00003 0.00002 0.00005 0.00000 0.00002 -0.00004 -0.00006 -0.00007 -0.00007 -0.00009 -0.00009 0.00001 -0.00002 0.00026 0.00027 0.00027 0.00030 0.00030 0.00030 -0.00001 0.00005 0.00005 0.00001 -0.00009 0.00008 -0.00004 0.00002 0.00004 0.00004 0.00005 -0.00013 0.00000 -0.00000 0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00010 0.00007 -0.00000 0.00003 -0.00003 0.00002 -0.00000 -0.00006 0.00000 0.00003 -0.00005 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00011 -0.00000 0.00010 0.00001 -0.00012 0.00002 -0.00011 -0.00002 -0.00012 -0.00001 -0.00011 -0.00007 0.00011 0.00001 0.00006 -0.00002 0.00010 0.00007 0.00008 0.00008 -0.00007 -0.00005 -0.00006 0.00002 0.00007 0.00006 -0.00000 -0.00011 0.00009 -0.00004 0.00003 0.00004 0.00004 0.00008 -0.00015 0.00000 -0.00000 0.00001 -0.00006 0.00008 -0.00002 0.00004 -0.00014 0.00010 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00005 -0.00001 0.00004 -0.00006 0.00007 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00009 -0.00003 0.00006 0.00000 -0.00009 0.00003 -0.00006 -0.00001 -0.00009 -0.00005 -0.00018 -0.00014 0.00005 -0.00007 -0.00003 -0.00001 0.00007 0.00033 0.00035 0.00034 0.00022 0.00025 0.00024 0.00001 2.60265 2.55408 3.24964 2.58625 3.07090 2.52933 2.73085 2.46035 2.31478 2.73809 2.73862 2.06237 2.05639 2.06195 1.87527 2.29638 2.11153 1.82739 2.27951 2.17617 1.90464 2.26149 2.11705 1.87699 1.94049 1.94661 1.90550 1.89691 1.92083 1.92540 1.86664 1.92753 1.87003 1.92551 1.91584 1.90943 1.91520 -0.00037 -3.12568 3.13564 0.01033 0.00024 -3.14093 -3.13648 0.00554 0.00039 3.12694 -3.11544 -0.98893 1.04133 0.04531 2.17181 -2.08111 0.00000 3.14121 1.08466 -3.11251 -1.02842 -2.05646 0.02955 2.11365 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.000449 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.449333e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 6 8 8 8 2 3 12 5 6 4 8 5 7 13 14 9 10 11 1.3772 1.3515 1.7196 1.3686 1.625 1.3385 1.4451 1.3019 1.2249 1.4489 1.4493 1.0914 1.0882 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 4 3 2 2 2 2 7 7 13 3 3 3 9 9 10 1 1 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 8 8 8 8 8 8 3 12 12 5 6 6 4 8 8 5 4 7 13 14 13 14 14 9 10 11 10 11 11 107.4484 131.5681 120.9827 104.6994 130.6141 124.6797 109.1273 129.5721 121.3006 107.543 111.1818 111.5356 109.1776 108.6826 110.0589 110.3133 106.9496 110.4385 107.1449 110.3246 109.7686 109.4032 109.733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 12 12 2 2 12 12 1 6 1 1 1 5 5 5 1 8 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 4 4 8 8 8 8 8 8 5 6 5 6 4 8 4 8 4 4 7 13 14 7 13 14 5 5 9 10 11 9 10 11 -0.0214 -179.0933 179.6606 0.5888 0.0134 -179.9567 -179.7092 0.3208 0.023 179.1662 -178.4981 -56.6517 59.6714 2.5936 124.4401 -119.2368 0.0009 179.9739 62.1279 -178.3542 -58.9435 -117.839 1.6789 121.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 1 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 17 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 9 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 AuxInfo=1/0/N:8,2,1,6,12,13,14,5,4,3/E:(6,7)/CRV:2.3,3.3,4.4,8.2,9.2/rA:14nC3C3NN2N2B4HCHHHClFF/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s1;s6;s6;/rC:2.871,1.7586,1.005;3.063,.4185,.7486;2.0434,2.2088,.0354;1.7245,1.2127,-.7986;2.3323,.1417,-.3781;3.9569,-.6461,1.5775;4.0217,-1.748,1.035;1.5179,3.5394,-.168;2.3304,4.2508,-.328;.8817,3.512,-1.0512;.9262,3.8512,.6948;3.4925,2.8053,2.2761;5.2988,-.0852,1.7053;3.4256,-.8003,2.9287; 0.000000 1.377810 0.000000 1.351939 2.180207 0.000000 2.205722 2.194516 1.337676 0.000000 2.194916 1.371130 2.127820 1.301299 0.000000 2.699877 1.618524 3.766964 3.752933 2.661654 0.000000 3.690653 2.386383 4.535291 4.171866 2.901967 1.229959 0.000000 2.525489 3.600994 1.444966 2.419409 3.500270 5.149142 5.972617 0.000000 2.877526 4.047450 2.093821 3.133420 4.109429 5.500520 6.379909 1.091756 0.000000 3.355556 4.191288 2.056352 2.461897 3.730508 5.801447 6.471402 1.088785 1.779764 0.000000 2.873569 4.043745 2.092926 3.135128 4.109627 5.494498 6.406881 1.091698 1.782592 1.779206 0.000000 1.760000 2.866097 2.734308 3.887885 3.935222 3.551845 4.748985 3.226723 3.197086 4.287962 3.190612 0.000000 3.128013 2.483545 4.318454 4.552978 3.632099 1.460000 2.201174 5.562619 5.634445 6.328473 5.969618 3.456032 0.000000 3.248995 2.523845 4.397281 4.564868 3.607952 1.460000 2.199866 5.662280 6.108904 6.395822 5.733507 3.664776 2.348848 0.000000 1.6525019 0.8939280 0.6612672 -14.39678 -10.32377 -10.29550 -10.22554 -9.56376 -7.31339 -7.30295 -7.30282 -6.79224 -1.16077 -1.15820 -1.13247 -0.97768 -0.92486 -0.82924 -0.79426 -0.67059 -0.62639 -0.56993 -0.54774 -0.52860 -0.48959 -0.47341 -0.46676 -0.44663 -0.44393 -0.42932 -0.40121 -0.38997 -0.37655 -0.37222 -0.35489 -0.33924 -0.31602 -0.30030 -0.27556 -0.27033 0.07371 0.10287 0.10390 0.11561 0.11876 0.12183 0.13646 0.13931 0.14448 0.16327 0.16538 0.17080 0.17819 0.18062 0.19145 0.19786 0.20159 0.21296 0.21986 0.23511 0.23629 0.24005 0.24837 0.25191 0.25499 0.27701 0.28851 0.28985 0.31145 0.31287 0.31787 0.32547 0.33326 0.34650 0.35017 0.35611 0.36834 0.37515 0.38075 0.38651 0.40424 0.40745 0.41266 0.42508 0.43695 0.44223 0.44636 0.45480 0.46172 0.47755 0.48173 0.49880 0.50464 0.52120 0.53528 0.54601 0.56002 0.56578 0.56689 0.59938 0.60101 0.62065 0.62512 0.63324 0.65702 0.67125 0.70233 0.71458 0.72791 0.72890 0.74753 0.76122 0.77612 0.77990 0.81250 0.83149 0.89126 0.91260 0.92801 0.94378 0.94653 0.95541 0.97427 0.99653 1.00579 1.02178 1.02375 1.03947 1.04380 1.05730 1.08922 1.11412 1.12199 1.12806 1.16052 1.18583 1.19105 1.22715 1.26599 1.35748 1.38803 1.41521 1.42068 1.42820 1.44698 1.47130 1.50069 1.51610 1.53401 1.55075 1.56954 1.58593 1.61286 1.62192 1.62688 1.63527 1.64091 1.67370 1.69920 1.71227 1.74724 1.79066 1.81722 1.82331 1.87614 1.91087 1.92636 1.95309 1.99408 2.01564 2.07352 2.11103 2.14749 2.16941 2.20281 2.24405 2.25308 2.26574 2.29277 2.31209 2.40005 2.41080 2.41952 2.44314 2.47435 2.53775 2.56573 2.59108 2.60368 2.65019 2.65966 2.70738 2.71015 2.73409 2.79290 2.81704 2.82612 2.88375 2.88866 2.93166 2.96392 2.97684 3.05132 3.09804 3.15929 3.16330 3.23463 3.33135 3.46758 3.60810 3.66771 3.83280 3.83726 3.94112 3.94267 3.97029 4.01016 4.02106 4.06000 4.06438 4.09446 4.12754 4.18041 4.18496 4.24494 4.25790 4.32836 4.37051 4.63765 4.75920 4.79746 4.94563 5.15666 5.79625 6.55298 6.57544 6.60497 6.63972 6.68502 6.74076 9.95685 14.79699 23.84180 24.10050 24.25764 26.00927 26.33007 26.79308 35.58966 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0.00007 -0.00001 -0.00011 0.00017 -0.00007 0.00030 0.00024 -0.00004 -0.00070 -0.00027 -0.00007 0.00017 0.00013 0.00068 -0.00003 0.00010 0.00022 -0.00012 0.00056 -0.00024 0.00002 0.00014 0.00005 -0.00008 -0.00012 -0.00000 -0.00015 0.00020 -0.00032 0.00042 0.00006 -0.00003 -0.00017 -0.00024 -0.00028 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 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 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 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 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 13 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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|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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10451 0.88479 0.20387 0.22973 0.18646 0.75631 0.50119 0.52928 0.47400 0.49511 0.31165 0.22928 0.17670 -0.01714 0.01060 -0.09536 0.13684 0.02076 0.01698 0.02980 0.01872 0.01846 1.10457 0.88463 0.19444 0.22871 0.20103 0.77287 0.47776 0.52615 0.48341 0.48818 0.26675 0.14894 0.17519 0.56914 0.04695 -0.02184 0.10952 0.01755 0.01392 0.01552 0.01584 0.01211 1.09535 0.89602 0.27877 0.25128 0.26305 0.86562 0.63346 0.58652 0.60554 0.59335 0.43868 0.29811 0.34109 -0.28395 -0.07919 -0.04219 -0.12185 0.01220 0.00709 0.01286 0.01037 0.00965 1.09593 0.89547 0.25812 0.20856 0.26718 0.93166 0.58554 0.50404 0.60396 0.79601 0.39159 0.13400 0.34305 -0.10200 0.03890 0.05129 0.04989 0.00850 0.00752 0.01952 0.00955 0.01378 1.09581 0.89553 0.21918 0.27964 0.24790 0.91381 0.51528 0.62523 0.56773 0.79153 0.33802 0.33817 0.33045 -0.02286 -0.01431 0.03054 -0.02468 0.01008 0.00543 0.01061 0.01001 0.01124 1.13246 0.85524 0.12795 0.18066 0.13681 0.61249 0.28970 0.40464 0.30835 0.09813 0.06432 0.13625 0.07019 -0.02073 0.00032 0.02356 0.01043 0.04843 0.05498 0.04463 0.04419 0.04241 0.26641 0.56436 0.30120 0.02582 0.00092 0.00732 0.00278 1.10432 0.88496 0.22231 0.18665 0.23097 0.73884 0.53084 0.46601 0.54627 0.47983 0.31273 0.16189 0.34386 0.13319 0.01978 -0.01147 0.03047 0.01022 0.01116 0.00809 0.01171 0.01882 0.27150 0.47706 0.03614 -0.00771 0.00910 0.00731 0.00525 0.27039 0.46930 0.04008 0.01723 0.00787 0.00326 0.01076 0.27150 0.47638 0.03961 -0.00423 0.00728 0.00409 0.01035 0.77754 1.18740 0.89478 1.08810 0.99876 1.07077 -0.32567 -0.04204 -0.03936 -0.04287 1.54162 1.54416 1.54594 0.42963 0.42475 0.42149 0.38675 0.36298 0.34400 1.04926 0.95891 0.90689 0.48042 0.37674 0.32577 0.00691 0.00581 0.01169 0.00256 0.00500 1.07784 0.91688 0.36283 0.40778 0.40936 1.07208 0.74390 0.80752 0.80883 0.88699 0.51662 0.62741 0.64260 -0.07906 0.04230 0.03925 0.06237 0.00035 0.00043 0.00007 0.00086 0.00073 1.07784 0.91688 0.40396 0.41347 0.36252 1.07209 0.80171 0.81514 0.74316 0.88743 0.62495 0.64327 0.51877 -0.08341 0.06519 0.04958 0.02804 0.00105 0.00073 0.00050 0.00008 0.00007 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C N N N B H C H H H Cl F F -0.222540 -0.731358 0.328164 -0.112063 -0.174339 0.334587 -0.168819 -0.441438 0.201339 0.181097 0.195021 0.301305 -0.347938 -0.343017 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.339446 -0.314597 -0.296686 -0.274458 -0.268332 0.073634 0.103972 0.104635 0.115417 0.119114 2.334587 1.811525 2.169559 1.867766 1.724956 0.146244 0.369505 0.548351 0.147437 1.351432 9.632657198746D+02 -18.8359 4.8469 -6.6378 20.5510 -147.1491 -59.6827 -89.6784 11.9948 -31.4820 3.8446 -48.3124 39.1540 9.1584 11.9948 -31.4820 3.8446 -973.0939 -201.6186 -252.0301 -199.5779 -44.4026 -209.7520 -283.2539 -71.5447 -76.1573 13.5009 -5958.5536 -1480.6724 -1180.7549 -434.1342 -1448.4707 -498.0818 -191.1757 -972.0170 -131.2676 -985.5995 -1180.3484 -449.1374 -6.7236 -287.3498 -147.1756 0 -965.8956982 4.215E-9 3.261E-5 -35.9190704,29.1100614,6.809009,8.9178229,-23.4061089,2.8583606 C01 [X(C3H4B1Cl1F2N3)] -1.6437803 4.3090962 -0.5650507 -0.000000924 -0.000007763 0.000038615 -0.000025361 -0.000026065 -0.000071494 -0.000000398 -0.000001486 -0.000046180 0.000033923 0.000041211 -0.000023976 0.000072208 0.000010038 0.000019588 -0.000034051 -0.000001572 0.000090776 0.000012171 -0.000005350 -0.000012469 0.000004108 -0.000000420 -0.000023020 0.000011819 0.000011735 0.000019529 0.000036218 0.000008362 -0.000029520 -0.000017712 -0.000011043 -0.000022599 -0.000048956 -0.000005869 0.000044558 -0.000007006 0.000004896 0.000058452 -0.000036039 -0.000016674 -0.000042262 162.3130064 AuxInfo=1/0/N:8,2,1,6,12,13,14,5,4,3/E:(6,7)/CRV:2.3,3.3,4.4,8.2,9.2/rA:14nC3C3NN2N2B4HCHHHClFF/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s1;s6;s6;/rC:2.8669,1.7671,1.0063;3.0939,.4308,.762;2.0445,2.2226,.0354;1.754,1.2182,-.8002;2.3749,.1577,-.37;3.9756,-.6598,1.583;3.9608,-1.7548,1.0342;1.5056,3.548,-.1678;2.3108,4.2647,-.3385;.8621,3.5017,-1.0441;.923,3.8575,.7012;3.4273,2.8103,2.2533;5.3379,-.1803,1.6989;3.4485,-.7644,2.929; Gaussian 16 GINC-IRENE3238 ZOUBRITL MeQClBF2-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 AuxInfo=1/0/N:8,2,1,6,12,13,14,5,4,3/E:(6,7)/CRV:2.3,3.3,4.4,8.2,9.2/rA:14nC3C3NN2N2B4HCHHHClFF/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s1;s6;s6;/rC:2.8669,1.7671,1.0063;3.0939,.4308,.762;2.0445,2.2226,.0354;1.754,1.2182,-.8002;2.3749,.1577,-.37;3.9756,-.6598,1.583;3.9608,-1.7548,1.0342;1.5056,3.548,-.1678;2.3108,4.2647,-.3385;.8621,3.5017,-1.0441;.923,3.8575,.7012;3.4273,2.8103,2.2533;5.3379,-.1803,1.6989;3.4485,-.7644,2.929; MeQClBF2-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 6 8 8 8 2 3 12 5 6 4 8 5 7 13 14 9 10 11 1.3772 1.3515 1.7196 1.3686 1.625 1.3385 1.4451 1.3019 1.2249 1.4489 1.4493 1.0914 1.0882 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 4 3 2 2 2 2 7 7 13 3 3 3 9 9 10 1 1 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 8 8 8 8 8 8 3 12 12 5 6 6 4 8 8 5 4 7 13 14 13 14 14 9 10 11 10 11 11 107.4484 131.5681 120.9827 104.6994 130.6141 124.6797 109.1273 129.5721 121.3006 107.543 111.1818 111.5356 109.1776 108.6826 110.0589 110.3133 106.9496 110.4385 107.1449 110.3246 109.7686 109.4032 109.733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 12 12 2 2 12 12 1 6 1 1 1 5 5 5 1 8 1 1 1 4 4 4 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 4 4 8 8 8 8 8 8 5 5 6 5 6 4 8 4 8 4 4 7 13 14 7 13 14 5 5 9 10 11 9 10 11 2 -0.0214 -179.0933 179.6606 0.5888 0.0134 -179.9567 -179.7092 0.3208 0.023 179.1662 -178.4981 -56.6517 59.6714 2.5936 124.4401 -119.2368 0.0009 179.9739 62.1279 -178.3542 -58.9435 -117.839 1.6789 121.0896 -0.0152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00682 0.00812 0.01062 0.02146 0.05010 0.05795 0.05993 0.06180 0.06668 0.10538 0.12039 0.13086 0.13366 0.15155 0.15531 0.17085 0.17987 0.19304 0.20013 0.20606 0.20989 0.23678 0.26408 0.27312 0.29313 0.29811 0.34135 0.34222 0.35324 0.36327 0.39317 0.42279 0.45275 0.53518 0.56305 Angle between quadratic step and forces= 64.66 degrees. 1 2 0.00017267 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.60259 2.55401 3.24964 2.58636 3.07082 2.52937 2.73082 2.46031 2.31474 2.73801 2.73877 2.06236 2.05640 2.06195 1.87533 2.29630 2.11155 1.82735 2.27965 2.17607 1.90463 2.26146 2.11710 1.87698 1.94049 1.94666 1.90551 1.89687 1.92089 1.92533 1.86662 1.92752 1.87003 1.92553 1.91582 1.90945 1.91520 -0.00037 -3.12577 3.13567 0.01028 0.00023 -3.14084 -3.13652 0.00560 0.00040 3.12704 -3.11538 -0.98876 1.04146 0.04527 2.17189 -2.08107 0.00002 3.14114 1.08434 -3.11287 -1.02876 -2.05668 0.02930 2.11341 -0.00027 0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00004 -0.00014 0.00014 -0.00007 0.00002 0.00007 0.00009 0.00008 -0.00027 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00015 0.00011 0.00001 0.00004 -0.00004 -0.00000 0.00001 -0.00011 -0.00001 0.00006 -0.00008 0.00012 0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00004 0.00019 0.00008 0.00031 0.00006 -0.00017 -0.00005 -0.00027 0.00000 -0.00021 -0.00010 -0.00028 -0.00021 0.00017 -0.00001 0.00006 -0.00006 0.00015 0.00040 0.00043 0.00042 0.00015 0.00018 0.00017 0.00003 0.00007 0.00007 0.00004 -0.00014 0.00014 -0.00007 0.00002 0.00007 0.00009 0.00008 -0.00027 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00015 0.00011 0.00001 0.00004 -0.00004 -0.00000 0.00001 -0.00011 -0.00001 0.00006 -0.00008 0.00012 0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00004 0.00019 0.00008 0.00031 0.00006 -0.00017 -0.00005 -0.00027 0.00000 -0.00021 -0.00010 -0.00028 -0.00021 0.00017 -0.00001 0.00006 -0.00006 0.00015 0.00040 0.00043 0.00042 0.00015 0.00018 0.00017 0.00003 2.60265 2.55409 3.24968 2.58622 3.07096 2.52930 2.73084 2.46038 2.31483 2.73809 2.73851 2.06237 2.05639 2.06196 1.87528 2.29634 2.11156 1.82738 2.27950 2.17618 1.90464 2.26149 2.11705 1.87698 1.94050 1.94655 1.90550 1.89693 1.92081 1.92545 1.86666 1.92754 1.87004 1.92550 1.91583 1.90943 1.91520 -0.00041 -3.12558 3.13575 0.01058 0.00029 -3.14100 -3.13656 0.00533 0.00040 3.12683 -3.11548 -0.98904 1.04125 0.04544 2.17188 -2.08102 -0.00004 3.14128 1.08473 -3.11244 -1.02834 -2.05653 0.02948 2.11358 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.000556 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.226216e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 6 8 8 8 2 3 12 5 6 4 8 5 7 13 14 9 10 11 1.3772 1.3515 1.7196 1.3686 1.625 1.3385 1.4451 1.3019 1.2249 1.4489 1.4493 1.0914 1.0882 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 4 3 2 2 2 2 7 7 13 3 3 3 9 9 10 1 1 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 8 8 8 8 8 8 3 12 12 5 6 6 4 8 8 5 4 7 13 14 13 14 14 9 10 11 10 11 11 107.4484 131.5681 120.9827 104.6994 130.6141 124.6797 109.1273 129.5721 121.3006 107.543 111.1818 111.5356 109.1776 108.6826 110.0589 110.3133 106.9496 110.4385 107.1449 110.3246 109.7686 109.4032 109.733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 12 12 2 2 12 12 1 6 1 1 1 5 5 5 1 8 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 4 4 8 8 8 8 8 8 5 6 5 6 4 8 4 8 4 4 7 13 14 7 13 14 5 5 9 10 11 9 10 11 -0.0214 -179.0933 179.6606 0.5888 0.0134 -179.9567 -179.7092 0.3208 0.023 179.1662 -178.4981 -56.6517 59.6714 2.5936 124.4401 -119.2368 0.0009 179.9739 62.1279 -178.3542 -58.9435 -117.839 1.6789 121.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.377229 0.000000 1.351526 2.199917 0.000000 2.191727 2.203615 1.338484 0.000000 2.174060 1.368642 2.130050 1.301939 0.000000 2.729673 1.625006 3.798935 3.760529 2.654194 0.000000 3.687908 2.366934 4.526481 4.131983 2.853881 1.224909 0.000000 2.530477 3.619903 1.445090 2.426850 3.505718 5.183695 5.965855 0.000000 2.890665 4.064840 2.093036 3.131214 4.107564 5.541996 6.390657 1.091356 0.000000 3.351525 4.203983 2.049292 2.463656 3.731629 5.823498 6.446068 1.088198 1.782859 0.000000 2.870898 4.056945 2.091465 3.148201 4.116306 5.522830 6.390378 1.091137 1.781250 1.782290 0.000000 1.719636 2.827849 2.678919 3.828684 3.876264 3.576457 4.755034 3.177860 3.174828 4.234538 3.126865 0.000000 3.221443 2.507350 4.403138 4.587569 3.629646 1.448893 2.194796 5.663121 5.750874 6.412040 6.065576 3.591873 0.000000 3.231595 2.499982 4.389337 4.550704 3.589778 1.449297 2.198508 5.653447 6.104317 6.377690 5.718700 3.638023 2.328971 0.000000 1.6951526 0.8792424 0.6590881 1 -965.895698165 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1160646935. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.00D-14 2.22D-09 XBig12= 4.23D+01 1.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.00D-14 2.22D-09 XBig12= 8.59D+00 6.84D-01. 42 vectors produced by pass 2 Test12= 2.00D-14 2.22D-09 XBig12= 1.94D-01 5.54D-02. 42 vectors produced by pass 3 Test12= 2.00D-14 2.22D-09 XBig12= 2.92D-03 7.40D-03. 42 vectors produced by pass 4 Test12= 2.00D-14 2.22D-09 XBig12= 5.15D-05 7.63D-04. 42 vectors produced by pass 5 Test12= 2.00D-14 2.22D-09 XBig12= 4.46D-07 7.57D-05. 42 vectors produced by pass 6 Test12= 2.00D-14 2.22D-09 XBig12= 3.07D-09 7.78D-06. 21 vectors produced by pass 7 Test12= 2.00D-14 2.22D-09 XBig12= 2.07D-11 6.86D-07. 4 vectors produced by pass 8 Test12= 2.00D-14 2.22D-09 XBig12= 1.37D-13 5.93D-08. 2 vectors produced by pass 9 Test12= 2.00D-14 2.22D-09 XBig12= 8.79D-16 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 321 with 45 vectors. Isotropic polarizability for W= 0.000000 97.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.339446 -0.314597 -0.296686 -0.274458 -0.268332 0.073634 0.103972 0.104635 0.115417 0.119114 2.334587 1.811525 2.169560 1.867766 1.724956 0.146244 0.369505 0.548351 0.147437 1.351432 9.632657190879D+02 PT12531.600S Tue Mar 2 17:36:40 2021 -14.39460 -10.32034 -10.29603 -10.22394 -9.56333 -7.31271 -7.30255 -7.30240 -6.79094 -1.16312 -1.15808 -1.13495 -0.97880 -0.93137 -0.82611 -0.79492 -0.66995 -0.62574 -0.57007 -0.54755 -0.53139 -0.49223 -0.47476 -0.46719 -0.44898 -0.44663 -0.43222 -0.40419 -0.38993 -0.37657 -0.37474 -0.35583 -0.33945 -0.31460 -0.29669 -0.27446 -0.26833 0.07363 0.10397 0.10464 0.11542 0.11911 0.12574 0.13660 0.13913 0.14691 0.16290 0.17173 0.17199 0.17915 0.17957 0.19118 0.19829 0.20156 0.21559 0.21961 0.23548 0.23709 0.24004 0.25036 0.25301 0.25532 0.27649 0.28737 0.28937 0.31147 0.31183 0.31972 0.32630 0.33480 0.34673 0.35016 0.35678 0.36913 0.37398 0.38130 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-0.00025 0.00088 -0.00034 0.00022 -0.00018 0.00006 0.00007 -0.00001 -0.00011 0.00017 -0.00007 0.00030 0.00024 -0.00004 -0.00070 -0.00027 -0.00007 0.00017 0.00013 0.00068 -0.00003 0.00010 0.00022 -0.00012 0.00056 -0.00024 0.00002 0.00014 0.00005 -0.00008 -0.00012 -0.00000 -0.00015 0.00020 -0.00032 0.00042 0.00006 -0.00003 -0.00017 -0.00024 -0.00028 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 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 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 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 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 13 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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|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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10451 0.88479 0.20387 0.22973 0.18646 0.75631 0.50119 0.52928 0.47400 0.49511 0.31165 0.22928 0.17670 -0.01714 0.01060 -0.09536 0.13684 0.02076 0.01698 0.02980 0.01872 0.01846 1.10457 0.88463 0.19444 0.22871 0.20103 0.77287 0.47776 0.52615 0.48341 0.48818 0.26675 0.14894 0.17519 0.56914 0.04695 -0.02184 0.10952 0.01755 0.01392 0.01552 0.01584 0.01211 1.09535 0.89602 0.27877 0.25128 0.26305 0.86562 0.63346 0.58652 0.60554 0.59335 0.43868 0.29811 0.34109 -0.28395 -0.07919 -0.04219 -0.12185 0.01220 0.00709 0.01286 0.01037 0.00965 1.09593 0.89547 0.25812 0.20856 0.26718 0.93166 0.58554 0.50404 0.60396 0.79601 0.39159 0.13400 0.34305 -0.10200 0.03890 0.05129 0.04989 0.00850 0.00752 0.01952 0.00955 0.01378 1.09581 0.89553 0.21918 0.27964 0.24790 0.91381 0.51528 0.62523 0.56773 0.79153 0.33802 0.33817 0.33045 -0.02286 -0.01431 0.03054 -0.02468 0.01008 0.00543 0.01061 0.01001 0.01124 1.13246 0.85524 0.12795 0.18066 0.13681 0.61249 0.28970 0.40464 0.30835 0.09813 0.06432 0.13625 0.07019 -0.02073 0.00032 0.02356 0.01043 0.04843 0.05498 0.04463 0.04419 0.04241 0.26641 0.56436 0.30120 0.02582 0.00092 0.00732 0.00278 1.10432 0.88496 0.22231 0.18665 0.23097 0.73884 0.53084 0.46601 0.54627 0.47983 0.31273 0.16189 0.34386 0.13319 0.01978 -0.01147 0.03047 0.01022 0.01116 0.00809 0.01171 0.01882 0.27150 0.47706 0.03614 -0.00771 0.00910 0.00731 0.00525 0.27039 0.46930 0.04008 0.01723 0.00787 0.00326 0.01076 0.27150 0.47638 0.03961 -0.00423 0.00728 0.00409 0.01035 0.77754 1.18740 0.89478 1.08810 0.99876 1.07077 -0.32567 -0.04204 -0.03936 -0.04287 1.54162 1.54416 1.54594 0.42963 0.42475 0.42149 0.38675 0.36298 0.34400 1.04926 0.95891 0.90689 0.48042 0.37674 0.32577 0.00691 0.00581 0.01169 0.00256 0.00500 1.07784 0.91688 0.36283 0.40778 0.40936 1.07208 0.74390 0.80752 0.80883 0.88699 0.51662 0.62741 0.64260 -0.07906 0.04230 0.03925 0.06237 0.00035 0.00043 0.00007 0.00086 0.00073 1.07784 0.91688 0.40396 0.41347 0.36252 1.07209 0.80171 0.81514 0.74316 0.88743 0.62495 0.64327 0.51877 -0.08341 0.06519 0.04958 0.02804 0.00105 0.00073 0.00050 0.00008 0.00007 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C N N N B H C H H H Cl F F -0.222540 -0.731358 0.328164 -0.112063 -0.174339 0.334587 -0.168819 -0.441438 0.201339 0.181097 0.195021 0.301305 -0.347938 -0.343017 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 12 13 14 C C N N N B C Cl F F -0.222540 -0.731358 0.328164 -0.112063 -0.174339 0.165767 0.136019 0.301305 -0.347938 -0.343017 -1.00000 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