Gaussian 16 GINC-IRENE3266 ZOUBRITL Me_Cl-DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 191.8093 0 1 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,21,22,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.665,.9143,.7601;.7114,1.0715,.8679;1.3827,2.2093,.3986;.5968,3.2722,-.1195;-.7915,3.1093,-.2325;-1.4081,1.9387,.1903;-1.1464,.008,1.1089;1.2955,.2611,1.2933;-1.4054,3.9072,-.63;-2.4847,1.8435,.0935;1.2108,4.4629,-.5174;2.9412,2.0953,.2802;2.1415,5.1157,.3888;2.5226,4.4124,1.1276;2.9912,5.5308,-.1616;1.6468,5.9345,.9329;.451,5.4124,-1.3015;-.0492,4.9109,-2.1316;-.3024,5.9567,-.7088;1.1412,6.148,-1.7207;3.8839,2.7846,-1.1803;3.911,1.1015,1.5327; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Cl.log NProcShared=64 Mem=60GB Chk=Me_Cl-DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Cl-DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3895 1.388 1.0838 1.402 1.0858 1.4198 1.5672 1.4023 1.3975 1.389 1.0824 1.0851 1.4538 1.447 1.87 1.87 1.0889 1.0941 1.1006 1.0912 1.1023 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.5981 120.6403 120.7607 122.6977 118.6095 118.6364 117.6871 116.2628 125.2655 119.369 119.9002 120.7297 120.8553 120.364 118.7636 120.6166 120.2007 119.164 119.104 118.8574 112.2859 122.2444 120.2519 117.2301 110.91 110.7268 110.7629 108.3338 107.6016 108.3955 110.5676 113.0518 108.5456 108.8292 107.8852 107.7978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -1.425 -178.6535 178.2398 1.0114 -1.5668 -179.9803 178.7688 0.3553 4.4882 -165.9096 -178.2841 11.3181 -4.5987 175.7614 164.8446 -14.7954 138.256 -35.5684 -31.3214 154.8541 1.8359 -179.6872 -178.5272 -0.0504 -49.8817 166.7647 130.4833 -12.8703 1.3331 179.7629 -177.1677 1.2621 20.7415 141.0466 -98.6679 166.3422 -73.3528 46.9327 -48.2645 74.0326 -166.4202 166.0415 -71.6614 47.8857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00475 0.00619 0.01465 0.01568 0.01764 0.02114 0.02145 0.02201 0.02236 0.02240 0.02299 0.03037 0.04465 0.06947 0.07218 0.07551 0.07706 0.07727 0.15877 0.15932 0.15959 0.15993 0.15999 0.16008 0.16041 0.16121 0.16365 0.17174 0.20239 0.21356 0.22021 0.22234 0.22605 0.23563 0.24375 0.24531 0.26464 0.27108 0.30087 0.33419 0.33598 0.34330 0.34495 0.34661 0.35157 0.35387 0.35511 0.35557 0.35713 0.37150 0.38358 0.38684 0.42338 0.44096 0.45461 0.46459 0.47016 0.48150 0.61003 -2.31028816e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61763 2.63395 2.04898 2.66404 2.05168 2.69195 2.91046 2.65936 2.62058 2.62012 2.04698 2.05240 2.74855 2.73686 3.34665 3.35760 2.06208 2.06933 2.07724 2.06358 2.08223 2.06573 2.07019 2.10408 2.10885 2.13366 2.07636 2.07207 2.06492 2.02583 2.17885 2.07066 2.10894 2.10358 2.11146 2.09493 2.07585 2.11087 2.09472 2.07713 2.10802 2.08564 1.97235 2.15372 2.11386 2.01167 1.93304 1.94328 1.92327 1.89238 1.87570 1.89433 1.92896 1.97246 1.89342 1.90148 1.88112 1.88373 -0.01533 -3.10610 3.11388 0.02312 -0.03756 3.13698 3.11645 0.00780 0.08630 -2.88765 -3.10600 0.20324 -0.10402 3.03468 2.85393 -0.29056 2.39242 -0.64933 -0.56922 2.67221 0.05512 -3.13371 -3.08359 0.01077 -0.80050 2.87726 2.33815 -0.26728 0.01697 3.12594 -3.07790 0.03107 0.17991 2.28701 -1.89321 2.81738 -1.35871 0.74426 -0.78723 1.34885 -2.84610 2.85139 -1.29573 0.79252 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00007 0.00002 -0.00006 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00016 0.00016 0.00016 0.00008 0.00008 0.00008 -0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00004 -0.00003 0.00003 -0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00004 0.00002 -0.00001 0.00004 0.00006 0.00000 0.00002 0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00009 -0.00008 -0.00009 -0.00006 -0.00006 -0.00006 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00001 0.00003 0.00000 -0.00006 -0.00007 -0.00007 -0.00008 -0.00003 -0.00004 0.00000 -0.00002 -0.00003 0.00008 -0.00006 0.00005 0.00002 -0.00001 0.00004 0.00000 0.00015 0.00017 0.00014 0.00005 0.00007 0.00004 -0.00014 -0.00013 -0.00014 -0.00003 -0.00003 -0.00003 2.61765 2.63393 2.04898 2.66403 2.05168 2.69194 2.91047 2.65935 2.62060 2.62013 2.04698 2.05240 2.74855 2.73687 3.34663 3.35760 2.06208 2.06932 2.07724 2.06358 2.08223 2.06573 2.07019 2.10407 2.10885 2.13366 2.07635 2.07209 2.06493 2.02580 2.17889 2.07066 2.10893 2.10358 2.11146 2.09494 2.07584 2.11087 2.09473 2.07713 2.10798 2.08563 1.97234 2.15374 2.11384 2.01166 1.93306 1.94327 1.92327 1.89239 1.87570 1.89431 1.92897 1.97245 1.89342 1.90147 1.88111 1.88373 -0.01530 -3.10613 3.11391 0.02308 -0.03758 3.13699 3.11643 0.00782 0.08626 -2.88769 -3.10598 0.20326 -0.10398 3.03469 2.85396 -0.29055 2.39236 -0.64941 -0.56929 2.67214 0.05509 -3.13375 -3.08359 0.01075 -0.80053 2.87733 2.33809 -0.26723 0.01699 3.12592 -3.07786 0.03107 0.18006 2.28718 -1.89307 2.81742 -1.35864 0.74430 -0.78736 1.34871 -2.84624 2.85136 -1.29575 0.79248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000352 0.000077 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.817440e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3852 1.3938 1.0843 1.4097 1.0857 1.4245 1.5401 1.4073 1.3867 1.3865 1.0832 1.0861 1.4545 1.4483 1.771 1.7768 1.0912 1.095 1.0992 1.092 1.1019 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.6132 120.5547 120.8282 122.2497 118.9668 118.7211 118.3114 116.0718 124.8392 118.6402 120.8332 120.5263 120.9778 120.0308 118.9372 120.944 120.0186 119.011 120.7805 119.4986 113.0072 123.3991 121.115 115.2602 110.7551 111.3417 110.195 108.4253 107.4699 108.5373 110.5211 113.0134 108.4851 108.9466 107.7801 107.9298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.8785 -177.9663 178.4122 1.3245 -2.152 179.7357 178.5592 0.447 4.9447 -165.45 -177.9607 11.6446 -5.9599 173.8744 163.5181 -16.6476 137.0756 -37.204 -32.614 153.1064 3.158 -179.5484 -176.6768 0.6168 -45.8651 164.8547 133.9661 -15.3142 0.9721 179.1031 -176.3506 1.7804 10.308 131.0357 -108.473 161.4238 -77.8485 42.6427 -45.1047 77.2832 -163.0693 163.3723 -74.2398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 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0.01866 -0.11980 -0.40320 -0.22795 -0.09716 0.19193 -0.01525 -0.04616 0.01229 -0.08128 -0.12095 -0.09426 0.63859 0.30866 0.00224 -0.00450 0.00056 -0.00171 0.00268 -0.02768 -0.00961 -0.02232 0.03560 0.02064 -0.00362 -0.00437 0.00147 -0.00261 0.00185 -0.01749 -0.01431 -0.01974 0.05369 0.02689 0.00209 0.00519 -0.00079 0.00029 0.00033 -0.01388 -0.00241 -0.01571 -0.05196 -0.03457 -0.00069 0.00480 -0.00140 0.00045 0.00059 -0.02356 -0.00840 -0.03370 -0.01522 -0.01397 0.00347 0.00123 -0.00038 -0.00210 0.00257 -0.01952 -0.00074 -0.00913 -0.02482 -0.01919 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 Cl 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-2 22 Cl 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|22 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2 1.99651 0.67354 0.74849 0.71624 0.61309 0.48490 0.18776 0.27080 0.40800 0.00342 0.00611 0.00399 0.00983 0.01076 1.99659 0.68326 0.75993 0.71366 0.56598 0.51621 0.23145 0.27603 0.37629 0.00310 0.00769 0.00467 0.00966 0.01218 1.99679 0.66317 0.75900 0.70444 0.63207 0.50647 0.08799 0.21460 0.39396 0.00381 0.00360 0.00542 0.00828 0.00837 1.99651 0.68814 0.75943 0.69349 0.56993 0.38830 0.14148 0.10881 0.33419 0.00542 0.00989 0.00930 0.01980 0.01656 1.99649 0.67312 0.73224 0.72961 0.62047 0.47764 0.19901 0.25224 0.43954 0.00300 0.00501 0.00432 0.00980 0.01040 1.99656 0.68385 0.74719 0.72556 0.57486 0.50833 0.28193 0.21174 0.36529 0.00524 0.00363 0.00672 0.01214 0.00873 0.53177 0.32387 0.00293 0.00601 0.00324 0.53101 0.32092 0.00384 0.00517 0.00330 0.53114 0.32805 0.00371 0.00529 0.00360 0.53300 0.31690 0.00751 0.00202 0.00240 1.99706 0.74453 0.86792 0.79184 0.88129 0.82014 0.46131 0.36605 0.49937 0.00568 0.00696 0.00894 0.00717 0.00985 1.99623 0.58767 0.63613 0.29364 0.43929 0.38632 0.18859 0.17671 0.14012 0.01834 0.02524 0.01324 0.01430 0.01408 1.99631 0.65809 0.68728 0.71245 0.68775 0.56871 0.26792 0.32605 0.27986 0.00491 0.01116 0.01229 0.00893 0.00873 0.52804 0.31732 0.00242 0.00394 0.00503 0.52738 0.31498 0.00534 0.00233 0.00310 0.52824 0.32999 0.00249 0.00538 0.00292 1.99631 0.65697 0.71008 0.68884 0.69561 0.56033 0.30851 0.27665 0.28737 0.00632 0.01031 0.01198 0.00281 0.01461 0.52802 0.31223 0.00314 0.00286 0.00498 0.52729 0.33827 0.00438 0.00329 0.00310 0.52882 0.31557 0.00386 0.00412 0.00289 1.99967 1.99688 1.99166 1.99162 1.99050 1.38637 1.25872 1.24579 1.15382 0.54692 0.53086 0.57285 0.41315 0.00469 0.00683 0.00419 0.00137 0.00231 1.99967 1.99691 1.99153 1.99127 1.99105 1.38563 1.25187 1.21078 1.19684 0.55047 0.52617 0.53429 0.46974 0.00286 0.00573 0.00496 0.00164 0.00379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H N B C H H H C H H H Cl Cl -0.133429 -0.156711 0.012030 0.258768 -0.152882 -0.131769 0.132173 0.135765 0.128198 0.138186 -0.468101 0.070104 -0.230441 0.143256 0.146856 0.130978 -0.226714 0.148762 0.123665 0.144727 -0.098209 -0.115213 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.398486 -0.389129 -0.364817 -0.334222 -0.274540 0.005663 0.069753 0.091262 0.154419 0.175845 2.014164 2.395048 1.409212 1.211368 1.517095 1.329464 1.386929 1.444537 1.948923 1.127967 1.306635302816D+03 -2.9477 2.4151 -0.1867 3.8153 -92.8633 -61.9435 -86.3480 -2.0694 1.1907 -2.6916 -12.4783 18.4414 -5.9631 -2.0694 1.1907 -2.6916 -464.2908 -549.0201 -28.5208 -119.1264 -237.2836 -7.5350 -138.8854 -230.7408 -21.2436 8.4107 -3326.3551 -4224.8513 -514.0714 -1116.2825 -81.9923 -883.3617 73.1599 -80.3266 139.2352 -1317.8375 -617.7997 -899.5335 61.7358 4.9838 -347.4918 0 -1310.7984955 5.077E-9 3.202E-6 -9.2773249,13.7107382,-4.4334133,-1.53858,0.8852602,-2.0011683 C01 [X(C8H10B1Cl2N1)] -1.1597123 0.9501723 -0.0734714 -0.000007229 0.000004075 -0.000000212 0.000008108 -0.000001955 -0.000002052 -0.000002979 0.000007317 0.000002322 -0.000003602 -0.000006661 0.000000901 0.000004358 0.000003513 -0.000002366 -0.000000063 -0.000004990 -0.000001323 -0.000001216 0.000000837 -0.000000301 -0.000003681 0.000000598 0.000003354 0.000000051 -0.000000267 -0.000000959 -0.000000445 0.000001703 -0.000002391 0.000002387 0.000007377 -0.000001869 -0.000002232 -0.000000227 -0.000001763 0.000000630 -0.000007203 -0.000000951 -0.000001428 0.000001309 0.000003080 -0.000002520 0.000002834 0.000002751 0.000000995 0.000001388 -0.000001043 0.000001061 -0.000001196 -0.000001491 0.000002471 0.000000304 -0.000002837 0.000000950 -0.000000525 -0.000002286 0.000001751 -0.000000664 -0.000000798 0.000003229 -0.000006875 0.000006268 -0.000000595 -0.000000690 0.000003966 191.8093 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,21,22,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6519,.898,.7583;.7198,1.0565,.8674;1.3841,2.2068,.3954;.5978,3.2796,-.1147;-.7915,3.0957,-.2433;-1.398,1.922,.1773;-1.1315,-.0095,1.1077;1.3106,.2487,1.2885;-1.4099,3.8939,-.6356;-2.4746,1.82,.0764;1.1854,4.4829,-.4749;2.9151,2.0994,.2664;2.16,5.1246,.3934;2.4591,4.4543,1.2008;3.0565,5.4184,-.1625;1.7246,6.0226,.8542;.4418,5.4254,-1.285;-.0525,4.9123,-2.1125;-.3125,5.9863,-.7101;1.1445,6.1461,-1.7111;3.8227,2.723,-1.1205;3.8754,1.1937,1.4557; Gaussian 16 GINC-IRENE3266 ZOUBRITL Me_Cl-DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.8093 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,21,22,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6519,.898,.7583;.7198,1.0565,.8674;1.3841,2.2068,.3954;.5978,3.2796,-.1147;-.7915,3.0957,-.2433;-1.398,1.922,.1773;-1.1315,-.0095,1.1077;1.3106,.2487,1.2885;-1.4099,3.8939,-.6356;-2.4746,1.82,.0764;1.1854,4.4829,-.4749;2.9151,2.0994,.2664;2.16,5.1246,.3934;2.4591,4.4543,1.2008;3.0565,5.4184,-.1625;1.7246,6.0226,.8542;.4418,5.4254,-1.285;-.0525,4.9123,-2.1125;-.3125,5.9863,-.7101;1.1445,6.1461,-1.7111;3.8227,2.723,-1.1205;3.8754,1.1937,1.4557; Me_Cl-DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3852 1.3938 1.0843 1.4097 1.0857 1.4245 1.5401 1.4073 1.3867 1.3865 1.0832 1.0861 1.4545 1.4483 1.771 1.7768 1.0912 1.095 1.0992 1.092 1.1019 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.6132 120.5547 120.8282 122.2497 118.9668 118.7211 118.3114 116.0718 124.8392 118.6402 120.8332 120.5263 120.9778 120.0308 118.9372 120.944 120.0186 119.011 120.7805 119.4986 113.0072 123.3991 121.115 115.2602 110.7551 111.3417 110.195 108.4253 107.4699 108.5373 110.5211 113.0134 108.4851 108.9466 107.7801 107.9298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -0.8785 -177.9663 178.4122 1.3245 -2.152 179.7357 178.5592 0.447 4.9447 -165.45 -177.9607 11.6446 -5.9599 173.8744 163.5181 -16.6476 137.0756 -37.204 -32.614 153.1064 3.158 -179.5484 -176.6768 0.6168 -45.8651 164.8547 133.9661 -15.3142 0.9721 179.1031 -176.3506 1.7804 10.308 131.0357 -108.473 161.4238 -77.8485 42.6427 -45.1047 77.2832 -163.0693 163.3723 -74.2398 45.4078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00181 0.00413 0.00492 0.00691 0.01266 0.01578 0.01804 0.02033 0.02147 0.02433 0.02688 0.02873 0.02971 0.03608 0.06223 0.06331 0.06424 0.06500 0.06932 0.11214 0.11774 0.12405 0.12668 0.12784 0.13223 0.13431 0.15790 0.16505 0.17084 0.17706 0.18020 0.18927 0.19185 0.19551 0.20300 0.20779 0.22746 0.25953 0.26744 0.26987 0.30223 0.32067 0.32753 0.33802 0.34604 0.34993 0.35093 0.36221 0.36558 0.36922 0.37045 0.37283 0.39013 0.39453 0.40458 0.45143 0.48769 0.49804 0.50628 0.53400 Angle between quadratic step and forces= 72.16 degrees. 1 2 0.00010204 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61763 2.63395 2.04898 2.66404 2.05168 2.69195 2.91046 2.65936 2.62058 2.62012 2.04698 2.05240 2.74855 2.73686 3.34665 3.35760 2.06208 2.06933 2.07724 2.06358 2.08223 2.06573 2.07019 2.10408 2.10885 2.13366 2.07636 2.07207 2.06492 2.02583 2.17885 2.07066 2.10894 2.10358 2.11146 2.09493 2.07585 2.11087 2.09472 2.07713 2.10802 2.08564 1.97235 2.15372 2.11386 2.01167 1.93304 1.94328 1.92327 1.89238 1.87570 1.89433 1.92896 1.97246 1.89342 1.90148 1.88112 1.88373 -0.01533 -3.10610 3.11388 0.02312 -0.03756 3.13698 3.11645 0.00780 0.08630 -2.88765 -3.10600 0.20324 -0.10402 3.03468 2.85393 -0.29056 2.39242 -0.64933 -0.56922 2.67221 0.05512 -3.13371 -3.08359 0.01077 -0.80050 2.87726 2.33815 -0.26728 0.01697 3.12594 -3.07790 0.03107 0.17991 2.28701 -1.89321 2.81738 -1.35871 0.74426 -0.78723 1.34885 -2.84610 2.85139 -1.29573 0.79252 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00013 -0.00012 -0.00011 -0.00010 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 0.00013 0.00002 0.00011 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00010 -0.00006 -0.00010 -0.00018 -0.00018 -0.00019 -0.00009 -0.00009 -0.00010 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00013 -0.00012 -0.00011 -0.00010 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 0.00013 0.00002 0.00011 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00010 -0.00006 -0.00010 -0.00018 -0.00018 -0.00019 -0.00009 -0.00009 -0.00010 2.61765 2.63393 2.04898 2.66404 2.05168 2.69194 2.91047 2.65935 2.62060 2.62013 2.04698 2.05240 2.74855 2.73687 3.34663 3.35761 2.06208 2.06932 2.07724 2.06358 2.08223 2.06573 2.07019 2.10407 2.10886 2.13366 2.07635 2.07209 2.06493 2.02578 2.17891 2.07066 2.10894 2.10358 2.11146 2.09494 2.07583 2.11087 2.09473 2.07712 2.10799 2.08563 1.97235 2.15375 2.11384 2.01165 1.93306 1.94329 1.92327 1.89240 1.87569 1.89430 1.92897 1.97245 1.89342 1.90147 1.88111 1.88373 -0.01531 -3.10613 3.11390 0.02308 -0.03757 3.13700 3.11644 0.00782 0.08627 -2.88767 -3.10598 0.20327 -0.10399 3.03469 2.85394 -0.29057 2.39229 -0.64945 -0.56933 2.67211 0.05509 -3.13375 -3.08360 0.01075 -0.80046 2.87739 2.33817 -0.26718 0.01698 3.12593 -3.07787 0.03108 0.17989 2.28704 -1.89322 2.81727 -1.35877 0.74416 -0.78741 1.34866 -2.84628 2.85129 -1.29582 0.79242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000553 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.447224e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3852 1.3938 1.0843 1.4097 1.0857 1.4245 1.5401 1.4073 1.3867 1.3865 1.0832 1.0861 1.4545 1.4483 1.771 1.7768 1.0912 1.095 1.0992 1.092 1.1019 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.6132 120.5547 120.8282 122.2497 118.9668 118.7211 118.3114 116.0718 124.8392 118.6402 120.8332 120.5263 120.9778 120.0308 118.9372 120.944 120.0186 119.011 120.7805 119.4986 113.0072 123.3991 121.115 115.2602 110.7551 111.3417 110.195 108.4253 107.4699 108.5373 110.5211 113.0134 108.4851 108.9466 107.7801 107.9298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.8785 -177.9663 178.4122 1.3245 -2.152 179.7357 178.5592 0.447 4.9447 -165.45 -177.9607 11.6446 -5.9599 173.8744 163.5181 -16.6476 137.0756 -37.204 -32.614 153.1064 3.158 -179.5484 -176.6768 0.6168 -45.8651 164.8547 133.9661 -15.3142 0.9721 179.1031 -176.3506 1.7804 10.308 131.0357 -108.473 161.4238 -77.8485 42.6427 -45.1047 77.2832 -163.0693 163.3723 -74.2398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.385192 0.000000 2.447486 1.409749 0.000000 2.827639 2.433409 1.424516 0.000000 2.419211 2.770625 2.435445 1.407275 0.000000 1.393824 2.389711 2.805178 2.431339 1.386508 0.000000 1.084273 2.149755 3.427505 3.911830 3.403409 2.160407 0.000000 2.134057 1.085702 2.153406 3.415092 3.856235 3.372119 2.462351 0.000000 3.390059 3.853003 3.422819 2.163234 1.083217 2.132872 4.284009 4.938647 0.000000 2.153364 3.378296 3.891148 3.406809 2.136023 1.086082 2.492852 4.273808 2.437527 0.000000 4.212813 3.709289 2.444855 1.386750 2.426109 3.695616 5.296610 4.588378 2.666179 4.559679 0.000000 3.795895 2.503587 1.540150 2.628312 3.871866 4.317681 4.640029 2.654022 4.768609 5.400255 3.036870 0.000000 5.089615 4.341489 3.019172 2.470416 3.637745 4.791965 6.140296 5.029599 3.913807 5.700939 1.454472 3.120639 0.000000 4.745697 3.831658 2.618297 2.564226 3.807605 4.726275 5.729462 4.360471 4.319249 5.704876 2.105014 2.574265 1.091204 0.000000 5.919013 5.054467 3.663690 3.259228 4.495421 5.673051 6.972476 5.646200 4.743125 6.602981 2.115153 3.349670 1.095042 1.773469 0.000000 5.649608 5.066750 3.858280 3.119715 4.012688 5.198409 6.678874 5.804946 4.071338 5.991660 2.104198 4.141798 1.099227 1.766127 1.781231 0.000000 5.086073 4.878260 3.751097 2.449183 2.834315 4.218624 6.143122 5.845957 2.489195 4.832978 1.448286 4.425664 2.420672 3.345417 2.845485 2.564787 0.000000 4.971439 4.933945 3.958932 2.660839 2.709223 3.999434 5.979791 5.930740 2.249696 4.496696 2.097333 4.730612 3.349625 4.182872 3.704708 3.632099 1.091998 0.000000 5.306787 5.278030 4.287799 2.917147 2.966950 4.299335 6.318599 6.288775 2.363913 4.759364 2.135278 5.145831 2.841431 3.698751 3.460191 2.568677 1.101871 1.785477 0.000000 6.071903 5.721352 4.473587 3.326390 3.899702 5.279586 7.142676 6.618504 3.571384 5.916850 2.072775 4.839625 2.550239 3.615235 2.565819 2.632968 1.093137 1.765343 1.775015 0.000000 5.184884 4.044385 2.917407 3.423704 4.711626 5.438950 6.080764 4.270366 5.383942 6.473341 3.235690 1.770971 3.290043 3.200887 2.961475 4.380539 4.331373 4.560118 5.283768 4.386286 0.000000 4.590239 3.212842 2.890873 4.190439 5.318296 5.474812 5.161144 2.738416 6.292777 6.528147 4.667143 1.776763 4.418533 3.564079 4.597617 5.320376 6.099876 6.479894 6.723018 6.481785 2.996451 0.000000 0.8718984 0.6207943 0.4139207 1 -1310.79849554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=731986068. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.31D-14 1.45D-09 XBig12= 7.59D+01 4.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.31D-14 1.45D-09 XBig12= 5.23D+00 4.89D-01. 66 vectors produced by pass 2 Test12= 1.31D-14 1.45D-09 XBig12= 1.30D-01 7.07D-02. 66 vectors produced by pass 3 Test12= 1.31D-14 1.45D-09 XBig12= 1.67D-03 5.27D-03. 66 vectors produced by pass 4 Test12= 1.31D-14 1.45D-09 XBig12= 1.19D-05 3.64D-04. 66 vectors produced by pass 5 Test12= 1.31D-14 1.45D-09 XBig12= 5.54D-08 2.30D-05. 56 vectors produced by pass 6 Test12= 1.31D-14 1.45D-09 XBig12= 2.67D-10 1.81D-06. 12 vectors produced by pass 7 Test12= 1.31D-14 1.45D-09 XBig12= 1.20D-12 1.01D-07. 3 vectors produced by pass 8 Test12= 1.31D-14 1.45D-09 XBig12= 5.44D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 467 with 69 vectors. Isotropic polarizability for W= 0.000000 141.17 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|22 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2 1.99651 0.67354 0.74849 0.71624 0.61309 0.48490 0.18776 0.27080 0.40800 0.00342 0.00611 0.00399 0.00983 0.01076 1.99659 0.68326 0.75993 0.71366 0.56598 0.51621 0.23145 0.27603 0.37629 0.00310 0.00769 0.00467 0.00966 0.01218 1.99679 0.66317 0.75900 0.70444 0.63207 0.50647 0.08799 0.21460 0.39396 0.00381 0.00360 0.00542 0.00828 0.00837 1.99651 0.68814 0.75943 0.69349 0.56993 0.38830 0.14148 0.10881 0.33419 0.00542 0.00989 0.00930 0.01980 0.01656 1.99649 0.67312 0.73224 0.72961 0.62047 0.47764 0.19901 0.25224 0.43954 0.00300 0.00501 0.00432 0.00980 0.01040 1.99656 0.68385 0.74719 0.72556 0.57486 0.50833 0.28193 0.21174 0.36529 0.00524 0.00363 0.00672 0.01214 0.00873 0.53177 0.32387 0.00293 0.00601 0.00324 0.53101 0.32092 0.00384 0.00517 0.00330 0.53114 0.32805 0.00371 0.00529 0.00360 0.53300 0.31690 0.00751 0.00202 0.00240 1.99706 0.74453 0.86792 0.79184 0.88129 0.82014 0.46131 0.36605 0.49937 0.00568 0.00696 0.00894 0.00717 0.00985 1.99623 0.58767 0.63613 0.29364 0.43929 0.38632 0.18859 0.17671 0.14012 0.01834 0.02524 0.01324 0.01430 0.01408 1.99631 0.65809 0.68728 0.71245 0.68775 0.56871 0.26792 0.32605 0.27986 0.00491 0.01116 0.01229 0.00893 0.00873 0.52804 0.31732 0.00242 0.00394 0.00503 0.52738 0.31498 0.00534 0.00233 0.00310 0.52824 0.32999 0.00249 0.00538 0.00292 1.99631 0.65697 0.71008 0.68884 0.69561 0.56033 0.30851 0.27665 0.28737 0.00632 0.01031 0.01198 0.00281 0.01461 0.52802 0.31223 0.00314 0.00286 0.00498 0.52729 0.33827 0.00438 0.00329 0.00310 0.52882 0.31557 0.00386 0.00412 0.00289 1.99967 1.99688 1.99166 1.99162 1.99050 1.38637 1.25872 1.24579 1.15382 0.54692 0.53086 0.57285 0.41315 0.00469 0.00683 0.00419 0.00137 0.00231 1.99967 1.99691 1.99153 1.99127 1.99105 1.38563 1.25187 1.21078 1.19684 0.55047 0.52617 0.53429 0.46974 0.00286 0.00573 0.00496 0.00164 0.00379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H N B C H H H C H H H Cl Cl -0.133429 -0.156711 0.012030 0.258768 -0.152882 -0.131769 0.132173 0.135765 0.128198 0.138186 -0.468101 0.070104 -0.230441 0.143257 0.146856 0.130978 -0.226714 0.148762 0.123665 0.144727 -0.098209 -0.115213 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 C C C C C C N B C C Cl Cl -0.001256 -0.020946 0.012030 0.258768 -0.024684 0.006417 -0.468101 0.070104 0.190650 0.190440 -0.098209 -0.115213 0.00000 172.797 4.935 153.787 4.922 -38.238 96.919 159.087 6.128 145.303 4.053 -34.945 104.282 -12.9348 -9.5703 -0.0040 -0.0005 0.0023 4.7806 36.2428 81.9673 89.5948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1298 81.9635 89.5849 131.1500 151.8762 185.4520 212.6134 247.5252 271.6434 304.9690 313.2420 360.7520 397.6889 443.7531 516.8037 533.8644 555.3184 568.7116 643.8731 760.8554 771.4737 786.1148 882.0326 904.5348 922.8343 985.5584 992.6981 1014.9129 1089.3469 1093.0719 1136.3464 1145.0151 1167.2424 1196.8768 1205.7365 1240.7380 1276.3581 1312.3212 1360.6700 1417.2284 1453.7585 1477.6789 1495.7581 1499.7804 1513.2205 1521.9295 1530.9998 1564.1414 1638.2207 1681.2996 3001.8980 3024.0106 3103.3307 3115.5698 3164.6736 3166.0074 3212.9179 3220.4479 3241.5815 3250.4775 8.7770 4.0281 4.1732 3.3080 4.7354 1.8761 4.6398 1.9004 1.6920 3.4899 2.3191 4.9715 3.2978 4.7096 4.5410 3.7525 4.3515 4.3583 7.1605 3.2128 2.8342 1.7752 1.4984 7.6766 7.6806 1.4219 2.7357 1.3065 1.8524 1.5717 1.5626 1.5648 1.4256 1.3891 1.3285 2.5504 2.7292 2.3813 5.3095 2.4854 1.1863 1.3378 1.0497 1.6791 1.0623 1.2191 1.3757 1.8069 5.8372 5.7042 1.0526 1.0452 1.0942 1.0836 1.1035 1.1019 1.0871 1.0904 1.0957 1.0942 0.0068 0.0159 0.0197 0.0335 0.0644 0.0380 0.1236 0.0686 0.0736 0.1912 0.1341 0.3812 0.3073 0.5464 0.7146 0.6301 0.7906 0.8305 1.7490 1.0958 0.9938 0.6463 0.6868 3.7006 3.8538 0.8138 1.5884 0.7929 1.2951 1.1064 1.1888 1.2088 1.1444 1.1725 1.1379 2.3132 2.6195 2.4163 5.7917 2.9413 1.4771 1.7211 1.3837 2.2253 1.4332 1.6638 1.8999 2.6045 9.2299 9.5002 5.5886 5.6316 6.2086 6.1973 6.5114 6.5073 6.6118 6.6629 6.7834 6.8115 1.0208 1.3177 5.0454 2.8541 0.8598 4.1529 1.7761 1.0016 1.8471 3.1567 4.1907 1.0035 2.8252 2.8284 2.9805 11.3903 16.3014 5.4355 48.1009 21.8043 18.2848 40.0559 4.8075 314.9414 235.0548 4.8631 37.2470 1.9997 4.7854 12.5111 22.2750 28.4490 76.7596 62.9016 5.5972 277.5686 80.9491 20.3068 33.4836 41.1792 31.7152 106.6490 7.5188 30.9697 26.7650 62.2373 23.7466 223.0059 78.4212 196.0732 97.0132 96.7546 40.0883 25.9012 10.1901 27.4869 7.1595 7.1775 24.0786 11.9967 -0.00 -0.06 -0.16 -0.00 -0.06 -0.13 -0.01 -0.03 -0.05 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.02 -0.09 0.00 -0.09 -0.23 0.00 -0.08 -0.18 -0.01 0.04 0.05 0.00 -0.02 -0.11 0.00 0.03 0.10 -0.01 -0.00 -0.03 0.12 -0.11 0.07 0.09 -0.18 0.03 0.13 -0.19 0.03 0.25 -0.08 0.12 -0.02 0.13 0.25 -0.07 0.24 0.21 0.01 0.07 0.35 -0.03 0.17 0.30 -0.05 -0.22 -0.16 0.02 0.26 0.15 -0.04 0.01 0.00 -0.04 -0.01 0.06 -0.02 -0.03 0.06 0.01 -0.03 0.03 0.02 -0.00 -0.04 -0.01 0.01 -0.05 -0.07 0.02 0.00 -0.06 -0.02 0.08 0.05 0.00 -0.09 -0.00 0.01 -0.10 0.08 -0.05 0.06 -0.02 0.00 0.01 -0.08 -0.02 0.23 -0.19 -0.02 0.27 0.00 0.01 0.37 -0.18 -0.03 0.16 0.25 -0.09 -0.13 0.33 -0.16 -0.14 0.20 0.02 -0.30 0.35 -0.18 -0.12 -0.14 0.03 -0.05 0.07 0.06 -0.03 -0.04 -0.03 -0.05 -0.01 -0.12 -0.20 -0.01 -0.10 -0.14 -0.01 -0.03 0.02 -0.04 0.09 0.23 -0.06 0.09 0.20 -0.04 -0.05 -0.10 -0.01 -0.19 -0.34 -0.04 0.18 0.40 -0.09 0.17 0.36 0.05 -0.06 -0.05 0.01 -0.02 -0.07 -0.05 -0.01 0.03 0.03 -0.04 -0.03 -0.08 0.14 0.05 -0.16 -0.11 0.11 0.07 -0.08 -0.09 -0.02 -0.13 -0.01 0.15 0.03 -0.10 0.10 -0.18 -0.20 0.08 0.04 0.01 -0.04 0.07 0.03 -0.05 0.09 0.18 -0.03 0.03 0.06 -0.01 -0.05 -0.10 0.00 -0.07 -0.14 0.00 -0.05 -0.13 -0.02 0.03 0.05 -0.07 0.17 0.34 -0.04 0.05 0.13 0.02 -0.08 -0.23 -0.03 0.06 0.10 0.05 -0.07 -0.09 0.00 -0.02 -0.07 -0.06 -0.15 0.10 -0.02 -0.30 -0.04 -0.07 0.07 0.20 -0.19 -0.30 0.29 -0.00 0.05 0.10 0.03 0.20 -0.01 -0.04 -0.12 0.23 -0.05 0.19 0.26 0.07 0.03 -0.01 -0.02 0.04 -0.01 -0.08 -0.02 -0.02 -0.08 -0.07 0.00 -0.04 -0.08 0.02 0.02 -0.06 -0.00 0.01 -0.00 -0.01 -0.04 0.02 -0.03 -0.12 -0.00 -0.04 -0.11 -0.08 0.01 0.04 0.02 -0.02 -0.04 0.06 -0.04 0.06 -0.09 -0.03 -0.04 -0.02 0.04 0.26 -0.17 -0.20 0.41 -0.20 -0.29 0.15 -0.17 -0.37 0.37 -0.17 -0.08 0.05 -0.02 0.06 -0.06 0.04 0.09 0.14 0.00 0.16 0.05 -0.05 0.03 -0.12 0.16 0.07 0.05 0.04 0.01 -0.02 0.02 -0.06 -0.01 -0.00 -0.02 0.01 -0.00 0.03 0.04 0.01 0.00 0.04 0.05 0.01 0.01 0.05 -0.03 -0.04 0.01 -0.10 -0.04 -0.02 -0.02 0.06 0.06 0.02 0.01 0.07 -0.04 0.07 -0.02 -0.10 0.02 -0.03 0.05 -0.07 0.08 -0.00 0.30 -0.05 -0.26 -0.26 0.56 -0.06 -0.33 -0.22 0.34 -0.06 -0.01 0.03 -0.03 0.02 -0.02 -0.11 -0.16 0.11 -0.15 0.11 0.09 -0.06 -0.03 0.01 0.06 -0.02 0.02 -0.16 0.07 -0.03 -0.14 -0.01 -0.04 -0.05 -0.05 -0.01 -0.03 -0.02 -0.01 -0.05 0.05 -0.03 -0.12 0.10 -0.02 -0.20 0.09 -0.02 -0.20 -0.06 -0.04 0.01 0.09 -0.03 -0.13 0.16 -0.01 -0.07 0.01 0.02 -0.00 -0.06 0.04 -0.05 -0.00 0.00 -0.40 0.16 0.26 0.14 -0.38 0.11 0.08 0.24 -0.35 -0.10 -0.02 0.00 -0.01 -0.03 -0.04 -0.16 -0.09 -0.02 -0.12 0.04 0.06 0.08 -0.06 0.09 0.22 0.03 -0.06 -0.02 -0.02 -0.00 -0.03 0.03 0.06 -0.04 0.03 0.04 -0.07 0.02 0.04 -0.07 -0.01 0.01 -0.04 -0.05 -0.05 -0.00 -0.03 -0.02 -0.03 0.05 0.09 -0.08 -0.02 0.01 -0.03 -0.10 -0.11 -0.06 0.01 0.05 -0.03 0.03 -0.01 0.01 -0.03 -0.01 0.36 -0.19 -0.28 -0.20 0.29 -0.17 -0.05 -0.24 0.35 0.06 0.03 -0.03 -0.15 -0.00 0.12 0.26 0.30 -0.04 0.18 -0.20 -0.24 0.07 -0.03 0.02 0.02 0.03 -0.06 0.04 -0.01 -0.01 0.03 0.01 -0.02 0.01 0.02 -0.02 -0.01 0.00 -0.07 -0.01 -0.01 0.00 0.01 -0.01 0.03 0.06 -0.02 -0.01 0.05 0.03 -0.01 -0.04 0.00 0.06 0.01 -0.01 0.09 0.00 -0.00 -0.10 0.01 -0.00 0.04 -0.07 -0.04 0.00 -0.24 -0.02 0.08 0.04 -0.12 0.13 -0.07 0.02 -0.10 0.02 0.11 0.01 -0.42 0.17 0.25 0.41 0.43 0.20 0.11 -0.17 -0.34 -0.05 -0.01 0.02 0.04 -0.03 0.02 -0.06 0.05 0.12 -0.03 -0.07 -0.07 0.03 -0.12 -0.13 0.05 -0.04 -0.03 0.06 -0.07 -0.13 -0.01 0.02 0.00 -0.11 0.13 0.28 -0.06 -0.11 -0.10 0.08 -0.07 -0.16 -0.02 0.10 0.05 -0.09 0.09 0.18 0.04 -0.12 -0.05 0.01 0.17 -0.01 0.27 0.21 -0.07 -0.14 0.27 -0.21 0.01 0.13 0.06 -0.00 0.01 0.01 -0.18 -0.11 0.19 0.16 0.30 -0.06 0.09 -0.24 -0.26 -0.02 0.03 -0.04 0.02 -0.03 0.07 0.05 -0.02 0.02 0.06 -0.00 -0.10 -0.01 0.04 -0.06 -0.05 0.03 -0.06 -0.05 -0.03 -0.03 -0.00 -0.01 0.10 0.09 -0.02 0.07 0.11 -0.00 -0.18 -0.08 -0.06 -0.04 -0.02 -0.01 0.23 -0.10 0.08 0.03 -0.00 0.00 0.05 0.01 -0.07 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-0.000001339 -0.000001221 0.000000825 -0.000000294 -0.000003674 0.000000580 0.000003364 0.000000057 -0.000000286 -0.000000954 -0.000000452 0.000001693 -0.000002389 0.000002355 0.000007327 -0.000001874 -0.000002220 -0.000000226 -0.000001776 0.000000606 -0.000007212 -0.000000966 -0.000001423 0.000001307 0.000003087 -0.000002506 0.000002841 0.000002750 0.000000998 0.000001395 -0.000001037 0.000001074 -0.000001215 -0.000001470 0.000002472 0.000000310 -0.000002834 0.000000948 -0.000000522 -0.000002291 0.000001753 -0.000000656 -0.000000802 0.000003223 -0.000006878 0.000006279 -0.000000593 -0.000000697 0.000003972 191.8093 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,21,22,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6519,.898,.7583;.7198,1.0565,.8674;1.3841,2.2068,.3954;.5978,3.2796,-.1147;-.7915,3.0957,-.2433;-1.398,1.922,.1773;-1.1315,-.0095,1.1077;1.3106,.2487,1.2885;-1.4099,3.8939,-.6356;-2.4746,1.82,.0764;1.1854,4.4829,-.4749;2.9151,2.0994,.2664;2.16,5.1246,.3934;2.4591,4.4543,1.2008;3.0565,5.4184,-.1625;1.7246,6.0226,.8542;.4418,5.4254,-1.285;-.0525,4.9123,-2.1125;-.3125,5.9863,-.7101;1.1445,6.1461,-1.7111;3.8227,2.723,-1.1205;3.8754,1.1937,1.4557; Gaussian 16 GINC-IRENE3266 ZOUBRITL Me_Cl ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.8093 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,21,22,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6519,.898,.7583;.7198,1.0565,.8674;1.3841,2.2068,.3954;.5978,3.2796,-.1147;-.7915,3.0957,-.2433;-1.398,1.922,.1773;-1.1315,-.0095,1.1077;1.3106,.2487,1.2885;-1.4099,3.8939,-.6356;-2.4746,1.82,.0764;1.1854,4.4829,-.4749;2.9151,2.0994,.2664;2.16,5.1246,.3934;2.4591,4.4543,1.2008;3.0565,5.4184,-.1625;1.7246,6.0226,.8542;.4418,5.4254,-1.285;-.0525,4.9123,-2.1125;-.3125,5.9863,-.7101;1.1445,6.1461,-1.7111;3.8227,2.723,-1.1205;3.8754,1.1937,1.4557; NProcShared=64 Mem=60GB OldChk=Me_Cl-DZ.chk Chk=Me_Cl.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_Cl Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Cl.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00413 0.00476 0.00679 0.01271 0.01569 0.01805 0.02035 0.02141 0.02433 0.02690 0.02886 0.02972 0.03610 0.06243 0.06328 0.06423 0.06510 0.06934 0.11207 0.11777 0.12399 0.12623 0.12910 0.13228 0.13435 0.16334 0.16814 0.17160 0.17691 0.18015 0.18928 0.19188 0.19597 0.20300 0.20935 0.22867 0.25960 0.26707 0.27042 0.30235 0.32067 0.32760 0.33804 0.34595 0.34991 0.35103 0.36446 0.36565 0.36927 0.37100 0.37312 0.39069 0.39499 0.40586 0.45580 0.48798 0.49962 0.51231 0.53154 -4.37375480e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61481 2.62966 2.04669 2.65876 2.04938 2.68797 2.90957 2.65690 2.61528 2.61656 2.04434 2.05009 2.74769 2.73615 3.34634 3.35504 2.05991 2.06699 2.07512 2.06133 2.08029 2.06308 2.07017 2.10386 2.10906 2.13300 2.07578 2.07333 2.06667 2.02623 2.17632 2.06886 2.10977 2.10454 2.11187 2.09573 2.07476 2.11089 2.09462 2.07725 2.10798 2.08718 1.97482 2.15055 2.11677 2.01217 1.93445 1.94293 1.92037 1.89271 1.87611 1.89551 1.93049 1.96899 1.89281 1.90272 1.88112 1.88515 -0.01263 -3.10385 3.11477 0.02355 -0.04022 3.13335 3.11561 0.00598 0.08691 -2.88438 -3.10499 0.20691 -0.10776 3.02811 2.84763 -0.29968 2.36616 -0.67869 -0.59312 2.64522 0.05885 -3.12696 -3.07704 0.02033 -0.77313 2.89540 2.36263 -0.25202 0.01636 3.12630 -3.08153 0.02840 0.17460 2.28284 -1.89807 2.82054 -1.35441 0.74786 -0.80002 1.33633 -2.85941 2.83074 -1.31609 0.77135 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00004 -0.00006 -0.00014 -0.00015 -0.00012 -0.00013 0.00002 0.00003 0.00004 0.00005 0.00016 0.00010 0.00014 0.00008 -0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00007 -0.00007 -0.00007 -0.00012 -0.00011 -0.00012 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00006 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00009 0.00002 0.00003 -0.00000 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00009 0.00002 0.00009 -0.00000 -0.00000 0.00002 0.00001 0.00006 0.00001 0.00006 -0.00001 -0.00006 -0.00001 -0.00003 -0.00004 -0.00003 0.00006 0.00005 0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00006 0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00008 0.00002 0.00001 0.00000 0.00004 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00005 -0.00005 -0.00007 -0.00015 -0.00014 -0.00013 -0.00012 0.00002 0.00002 0.00005 0.00004 0.00018 0.00020 0.00016 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00005 -0.00001 -0.00010 -0.00011 -0.00010 -0.00006 -0.00007 -0.00006 2.61481 2.62966 2.04669 2.65877 2.04938 2.68797 2.90957 2.65691 2.61527 2.61657 2.04434 2.05009 2.74769 2.73614 3.34634 3.35504 2.05992 2.06699 2.07513 2.06133 2.08029 2.06308 2.07017 2.10386 2.10906 2.13300 2.07579 2.07332 2.06667 2.02623 2.17631 2.06887 2.10973 2.10457 2.11186 2.09574 2.07476 2.11089 2.09461 2.07724 2.10792 2.08720 1.97486 2.15053 2.11677 2.01218 1.93437 1.94295 1.92038 1.89271 1.87615 1.89552 1.93049 1.96899 1.89281 1.90272 1.88111 1.88516 -0.01262 -3.10385 3.11478 0.02356 -0.04023 3.13334 3.11560 0.00597 0.08692 -2.88435 -3.10497 0.20694 -0.10779 3.02807 2.84759 -0.29974 2.36601 -0.67882 -0.59325 2.64510 0.05887 -3.12694 -3.07700 0.02037 -0.77295 2.89560 2.36279 -0.25185 0.01636 3.12630 -3.08153 0.02840 0.17462 2.28281 -1.89806 2.82053 -1.35446 0.74786 -0.80012 1.33622 -2.85951 2.83068 -1.31616 0.77130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000639 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.456541e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3837 1.3916 1.0831 1.407 1.0845 1.4224 1.5397 1.406 1.3839 1.3846 1.0818 1.0849 1.454 1.4479 1.7708 1.7754 1.0901 1.0938 1.0981 1.0908 1.1008 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.6121 120.5424 120.8404 122.2121 118.9333 118.7932 118.4115 116.0945 124.6938 118.5372 120.8807 120.5813 121.0012 120.0764 118.875 120.9449 120.0127 119.0176 120.7785 119.5869 113.1488 123.2173 121.2819 115.2887 110.8361 111.3216 110.0288 108.4441 107.4935 108.6045 110.6089 112.8149 108.45 109.018 107.78 108.0112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.7237 -177.8376 178.4634 1.3495 -2.3043 179.5275 178.5111 0.3429 4.9795 -165.2626 -177.9027 11.8552 -6.1743 173.4982 163.1574 -17.1701 135.5711 -38.8858 -33.9831 151.5601 3.3719 -179.1614 -176.3016 1.1651 -44.2971 165.8942 135.3687 -14.4399 0.9376 179.1238 -176.5589 1.6272 10.0041 130.7971 -108.7515 161.605 -77.6019 42.8495 -45.8379 76.5662 -163.832 162.1892 -75.4066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on 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-0.01413 -0.08824 0.00444 -0.04622 0.06560 0.08140 0.00087 0.00374 -0.00085 -0.00159 -0.00253 -0.02692 0.00074 -0.00260 0.00607 0.00733 -0.00278 0.00292 -0.00147 -0.00229 -0.00149 -0.01593 -0.00046 -0.00261 0.00942 0.01375 0.00266 -0.00323 0.00084 -0.00037 -0.00090 -0.01628 0.00047 -0.00105 0.00275 0.00468 0.00055 -0.00427 0.00167 0.00046 -0.00049 -0.02295 0.00448 -0.00110 -0.00113 0.01018 0.00251 -0.00011 0.00014 -0.00271 -0.00317 -0.02149 0.00114 -0.00051 0.00169 0.00073 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 22 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|22 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10433 0.88475 0.23548 0.22213 0.18692 0.74877 0.52673 0.50919 0.46395 0.45352 0.17429 0.25432 0.35290 0.23204 0.01647 0.08492 0.02980 0.00544 0.01069 0.00622 0.01658 0.01835 1.10449 0.88465 0.23954 0.22091 0.17153 0.76109 0.53303 0.50997 0.42975 0.45970 0.20858 0.24835 0.32206 -0.04694 -0.01877 -0.20949 0.03950 0.00485 0.01314 0.00742 0.01571 0.02092 1.10431 0.88491 0.23293 0.21657 0.19176 0.74252 0.54652 0.50738 0.47725 0.44302 0.18001 0.21386 0.37592 -0.46987 0.02373 -0.82397 -0.03554 0.00631 0.00670 0.00925 0.01623 0.01389 1.10457 0.88477 0.23673 0.21218 0.17109 0.76507 0.53761 0.49975 0.43631 0.37793 0.13878 0.08093 0.30594 0.52181 0.75830 0.00191 -0.07332 0.00845 0.01659 0.01505 0.03337 0.02821 1.10433 0.88473 0.22801 0.22759 0.18974 0.74801 0.51445 0.51620 0.46860 0.44727 0.18211 0.26150 0.38392 -0.13548 0.09571 -0.09960 0.00110 0.00465 0.00859 0.00705 0.01625 0.01751 1.10446 0.88466 0.23269 0.22727 0.17475 0.76127 0.52554 0.51593 0.43634 0.44543 0.26458 0.18712 0.31344 0.19219 0.08364 -0.06049 -0.00078 0.00851 0.00602 0.01142 0.02075 0.01452 0.27208 0.49355 0.02857 -0.04003 0.00622 0.01175 0.00695 0.27310 0.48316 0.04546 -0.03902 0.00778 0.01030 0.00689 0.27314 0.48592 0.04646 -0.01780 0.00758 0.01061 0.00772 0.27247 0.49404 0.02212 -0.04485 0.01445 0.00453 0.00530 1.09524 0.89613 0.27441 0.24567 0.28213 0.83053 0.62262 0.57365 0.63776 0.67231 0.42708 0.33661 0.46631 -0.35838 -0.11270 -0.11903 -0.07131 0.00493 0.00587 0.00777 0.00638 0.00896 1.13310 0.85430 0.20171 0.08091 0.12961 0.67906 0.45750 0.23389 0.36074 0.32381 0.14762 0.16829 0.02841 0.24241 0.14863 0.09863 0.07340 0.04190 0.05595 0.02676 0.02885 0.03062 1.10437 0.88492 0.20783 0.21838 0.20940 0.73774 0.50310 0.51821 0.50012 0.50977 0.25928 0.33566 0.28370 0.16207 0.00429 0.00950 0.03285 0.00744 0.01588 0.01699 0.01298 0.01229 0.27288 0.47733 0.05326 -0.06710 0.00505 0.00802 0.00972 0.27318 0.47047 0.03617 -0.00219 0.01001 0.00469 0.00618 0.27197 0.48101 0.05858 0.00355 0.00495 0.01024 0.00594 1.10435 0.88493 0.21680 0.20848 0.21238 0.73705 0.51720 0.50227 0.50681 0.49515 0.30561 0.27501 0.28805 0.14778 0.00155 0.00938 0.00129 0.00972 0.01435 0.01674 0.00458 0.02048 0.27280 0.47670 0.05506 0.00608 0.00652 0.00573 0.00957 0.27176 0.47703 0.05592 -0.01324 0.00852 0.00614 0.00624 0.27269 0.48047 0.04383 -0.00356 0.00754 0.00823 0.00572 0.77752 1.18742 0.89455 1.08824 0.99278 1.04724 -0.06981 -0.05256 -0.09037 -0.05687 1.54247 1.54283 1.54549 0.42782 0.42725 0.42220 0.37936 0.37366 0.34819 1.00915 1.01103 0.91207 0.45489 0.49699 0.32766 0.00476 0.00648 0.00393 0.00133 0.00209 0.77752 1.18743 0.89444 1.08852 0.99303 1.04751 -0.10800 -0.05063 -0.09920 -0.05770 1.54274 1.54378 1.54431 0.42733 0.42553 0.42445 0.37632 0.36349 0.35975 1.00157 0.98317 0.95433 0.44880 0.46090 0.38183 0.00298 0.00561 0.00459 0.00160 0.00340 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H N B C H H H C H H H Cl Cl -0.537813 0.080020 1.136310 -1.062028 -0.072232 -0.349258 0.220913 0.212327 0.186383 0.231926 0.267081 -0.546093 -0.546786 0.240848 0.201505 0.163765 -0.479957 0.167539 0.187644 0.185075 0.042204 0.070626 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.404268 -0.394065 -0.372766 -0.341646 -0.281761 -0.002198 0.037849 0.049244 0.052294 0.054508 2.029073 2.391857 1.438005 1.219608 1.518484 1.294827 0.185643 0.165131 0.463240 0.878027 1.307248365921D+03 -2.6824 2.4658 -0.2615 3.6529 -93.3348 -62.8572 -87.9457 -1.6168 1.2354 -3.3230 -11.9556 18.5220 -6.5664 -1.6168 1.2354 -3.3230 -465.6370 -558.2515 -30.1060 -118.9139 -239.9877 -8.1599 -138.8984 -235.2675 -23.6581 7.5406 -3356.2310 -4294.2982 -538.8363 -1127.6801 -85.2023 -890.7069 63.0836 -84.1925 134.9630 -1334.0422 -623.5588 -917.9068 55.4422 -0.3483 -350.1661 0 -1310.9459092 7.409E-9 2.132E-6 -8.8887042,13.77069,-4.8819857,-1.2020665,0.9185155,-2.4705609 C01 [X(C8H10B1Cl2N1)] -1.0553534 0.9701087 -0.1028825 -0.000000325 -0.000002290 -0.000001036 -0.000002026 -0.000002199 0.000000216 0.000005585 0.000004957 0.000000823 -0.000000564 0.000001217 0.000001196 -0.000000853 0.000001427 -0.000002182 -0.000001619 0.000000173 -0.000001221 -0.000001442 -0.000001494 -0.000001298 0.000001484 -0.000001624 -0.000000126 -0.000000527 0.000001783 -0.000001126 -0.000001702 0.000000215 -0.000001828 0.000000807 0.000001130 -0.000002339 -0.000000579 0.000002917 -0.000000690 -0.000000789 0.000001852 0.000002224 -0.000001777 -0.000010929 -0.000000216 0.000003996 -0.000000286 0.000000629 -0.000000919 0.000001311 0.000001527 0.000001345 0.000000663 0.000002367 0.000000092 0.000000228 -0.000000583 -0.000000772 0.000001125 0.000000606 0.000001633 0.000001260 0.000000591 -0.000000828 0.000000203 0.000001139 -0.000000220 -0.000001640 0.000001329 191.8093 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,21,22,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6518,.902,.7579;.7178,1.0633,.8717;1.3797,2.2108,.3979;.5959,3.2794,-.1188;-.7906,3.0904,-.2554;-1.3958,1.919,.1675;-1.1305,-.0035,1.1098;1.307,.2592,1.2986;-1.4085,3.8817,-.6584;-2.4701,1.8131,.0598;1.1809,4.4823,-.474;2.9105,2.1056,.2707;2.1705,5.111,.3861;2.4762,4.4345,1.1843;3.06,5.4037,-.1791;1.7444,6.0066,.8574;.4343,5.4323,-1.2718;-.0561,4.9307,-2.107;-.3218,5.9791,-.6877;1.1338,6.1615,-1.6851;3.8096,2.6938,-1.1369;3.8794,1.2442,1.4837; Gaussian 16 GINC-IRENE3266 ZOUBRITL Me_Cl ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.8093 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,21,22,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;/rC:-.6518,.902,.7579;.7178,1.0633,.8717;1.3797,2.2108,.3979;.5959,3.2794,-.1188;-.7906,3.0904,-.2554;-1.3958,1.919,.1675;-1.1305,-.0035,1.1098;1.307,.2592,1.2986;-1.4085,3.8817,-.6584;-2.4701,1.8131,.0598;1.1809,4.4823,-.474;2.9105,2.1056,.2707;2.1705,5.111,.3861;2.4762,4.4345,1.1843;3.06,5.4037,-.1791;1.7444,6.0066,.8574;.4343,5.4323,-1.2718;-.0561,4.9307,-2.107;-.3218,5.9791,-.6877;1.1338,6.1615,-1.6851;3.8096,2.6938,-1.1369;3.8794,1.2442,1.4837; Me_Cl Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3837 1.3916 1.0831 1.407 1.0845 1.4224 1.5397 1.406 1.3839 1.3846 1.0818 1.0849 1.454 1.4479 1.7708 1.7754 1.0901 1.0938 1.0981 1.0908 1.1008 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.6121 120.5424 120.8404 122.2121 118.9333 118.7932 118.4115 116.0945 124.6938 118.5372 120.8807 120.5813 121.0012 120.0764 118.875 120.9449 120.0127 119.0176 120.7785 119.5869 113.1488 123.2173 121.2819 115.2887 110.8361 111.3216 110.0288 108.4441 107.4935 108.6045 110.6089 112.8149 108.45 109.018 107.78 108.0112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -0.7237 -177.8376 178.4634 1.3495 -2.3043 179.5275 178.5111 0.3429 4.9795 -165.2626 -177.9027 11.8552 -6.1743 173.4982 163.1574 -17.1701 135.5711 -38.8858 -33.9831 151.5601 3.3719 -179.1614 -176.3016 1.1651 -44.2971 165.8942 135.3687 -14.4399 0.9376 179.1238 -176.5589 1.6272 10.0041 130.7971 -108.7515 161.605 -77.6019 42.8495 -45.8379 76.5662 -163.832 162.1892 -75.4066 44.1952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00171 0.00390 0.00465 0.00653 0.01251 0.01546 0.01786 0.01995 0.02112 0.02416 0.02661 0.02825 0.02965 0.03567 0.06026 0.06190 0.06284 0.06372 0.06850 0.11067 0.11675 0.12261 0.12581 0.12700 0.12876 0.13227 0.16033 0.16859 0.17185 0.17539 0.17795 0.18772 0.19143 0.19527 0.20074 0.20796 0.22652 0.25651 0.25949 0.26517 0.29714 0.31677 0.32364 0.33357 0.34222 0.34485 0.34566 0.35822 0.36046 0.36337 0.36551 0.36753 0.38441 0.39033 0.39734 0.44791 0.47751 0.49306 0.50168 0.52695 Angle between quadratic step and forces= 70.50 degrees. 1 2 0.00015424 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61481 2.62966 2.04669 2.65876 2.04938 2.68797 2.90957 2.65690 2.61528 2.61656 2.04434 2.05009 2.74769 2.73615 3.34634 3.35504 2.05991 2.06699 2.07512 2.06133 2.08029 2.06308 2.07017 2.10386 2.10906 2.13300 2.07578 2.07333 2.06667 2.02623 2.17632 2.06886 2.10977 2.10454 2.11187 2.09573 2.07476 2.11089 2.09462 2.07725 2.10798 2.08718 1.97482 2.15055 2.11677 2.01217 1.93445 1.94293 1.92037 1.89271 1.87611 1.89551 1.93049 1.96899 1.89281 1.90272 1.88112 1.88515 -0.01263 -3.10385 3.11477 0.02355 -0.04022 3.13335 3.11561 0.00598 0.08691 -2.88438 -3.10499 0.20691 -0.10776 3.02811 2.84763 -0.29968 2.36616 -0.67869 -0.59312 2.64522 0.05885 -3.12696 -3.07704 0.02033 -0.77313 2.89540 2.36263 -0.25202 0.01636 3.12630 -3.08153 0.02840 0.17460 2.28284 -1.89807 2.82054 -1.35441 0.74786 -0.80002 1.33633 -2.85941 2.83074 -1.31609 0.77135 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00006 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00008 0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00004 -0.00006 -0.00014 -0.00013 -0.00012 -0.00011 0.00002 0.00001 0.00004 0.00003 0.00019 0.00019 0.00017 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00010 -0.00011 -0.00010 -0.00007 -0.00008 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00006 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00008 0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00004 -0.00006 -0.00014 -0.00013 -0.00012 -0.00011 0.00002 0.00001 0.00004 0.00003 0.00019 0.00019 0.00017 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00010 -0.00011 -0.00010 -0.00007 -0.00008 -0.00007 2.61481 2.62966 2.04669 2.65877 2.04938 2.68797 2.90957 2.65691 2.61528 2.61657 2.04435 2.05009 2.74769 2.73614 3.34634 3.35505 2.05992 2.06700 2.07513 2.06134 2.08029 2.06308 2.07017 2.10386 2.10906 2.13300 2.07579 2.07332 2.06667 2.02623 2.17631 2.06887 2.10974 2.10457 2.11186 2.09574 2.07476 2.11089 2.09461 2.07724 2.10793 2.08720 1.97485 2.15053 2.11677 2.01218 1.93438 1.94294 1.92038 1.89270 1.87615 1.89552 1.93049 1.96900 1.89281 1.90272 1.88111 1.88516 -0.01263 -3.10385 3.11478 0.02356 -0.04022 3.13334 3.11560 0.00597 0.08692 -2.88435 -3.10498 0.20694 -0.10778 3.02807 2.84759 -0.29974 2.36602 -0.67881 -0.59324 2.64511 0.05887 -3.12694 -3.07701 0.02037 -0.77294 2.89559 2.36280 -0.25185 0.01636 3.12630 -3.08153 0.02840 0.17463 2.28282 -1.89805 2.82056 -1.35444 0.74787 -0.80013 1.33622 -2.85951 2.83066 -1.31617 0.77128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000596 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.300559e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 1.3837 1.3916 1.0831 1.407 1.0845 1.4224 1.5397 1.406 1.3839 1.3846 1.0818 1.0849 1.454 1.4479 1.7708 1.7754 1.0901 1.0938 1.0981 1.0908 1.1008 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.6121 120.5424 120.8404 122.2121 118.9333 118.7932 118.4115 116.0945 124.6938 118.5372 120.8807 120.5813 121.0012 120.0764 118.875 120.9449 120.0127 119.0176 120.7785 119.5869 113.1488 123.2173 121.2819 115.2887 110.8361 111.3216 110.0288 108.4441 107.4935 108.6045 110.6089 112.8149 108.45 109.018 107.78 108.0112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.7237 -177.8376 178.4634 1.3495 -2.3043 179.5275 178.5111 0.3429 4.9795 -165.2626 -177.9027 11.8552 -6.1743 173.4982 163.1574 -17.1701 135.5711 -38.8858 -33.9831 151.5601 3.3719 -179.1614 -176.3016 1.1651 -44.2971 165.8942 135.3687 -14.4399 0.9376 179.1238 -176.5589 1.6272 10.0041 130.7971 -108.7515 161.605 -77.6019 42.8495 -45.8379 76.5662 -163.832 162.1892 -75.4066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.383696 0.000000 2.443286 1.406958 0.000000 2.824429 2.430472 1.422411 0.000000 2.415609 2.766723 2.431215 1.405973 0.000000 1.391554 2.386458 2.800281 2.428851 1.384626 0.000000 1.083060 2.147269 3.422184 3.907395 3.398817 2.157476 0.000000 2.131353 1.084483 2.150687 3.411249 3.851102 3.367457 2.458899 0.000000 3.384813 3.847807 3.417876 2.161391 1.081819 2.129368 4.277721 4.932213 0.000000 2.150247 3.373957 3.885011 3.403235 2.133403 1.084860 2.489445 4.268014 2.433427 0.000000 4.206511 3.703377 2.441163 1.383946 2.423211 3.690666 5.289015 4.581774 2.664573 4.554005 0.000000 3.791578 2.501163 1.539680 2.624307 3.865866 4.311556 4.634889 2.652731 4.761490 5.392641 3.032292 0.000000 5.081220 4.327837 3.006042 2.467571 3.641717 4.791065 6.130128 5.011806 3.925738 5.702355 1.454013 3.097330 0.000000 4.737578 3.815133 2.601050 2.562808 3.814606 4.727952 5.719271 4.337455 4.335002 5.709778 2.104732 2.539190 1.090055 0.000000 5.909405 5.042817 3.653906 3.253976 4.492729 5.667216 6.961345 5.632317 4.744938 6.597836 2.113553 3.332043 1.093802 1.771741 0.000000 5.639890 5.048834 3.840828 3.116059 4.021040 5.200463 6.667121 5.780891 4.093190 5.998601 2.100878 4.113646 1.098108 1.764566 1.780067 0.000000 5.081643 4.874774 3.749633 2.447547 2.831619 4.214737 6.137544 5.842092 2.485335 4.827761 1.447906 4.424693 2.421950 3.346192 2.844124 2.565062 0.000000 4.979263 4.942520 3.966621 2.665479 2.711950 4.004780 5.987417 5.939667 2.242308 4.499065 2.097176 4.736615 3.347491 4.182289 3.694733 3.631459 1.090809 0.000000 5.289210 5.260994 4.274797 2.907641 2.958260 4.285914 6.299005 6.270284 2.362449 4.746507 2.131757 5.135255 2.849239 3.703909 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.24D-14 1.45D-09 XBig12= 8.35D+01 4.30D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.24D-14 1.45D-09 XBig12= 7.24D+00 4.81D-01. 66 vectors produced by pass 2 Test12= 2.24D-14 1.45D-09 XBig12= 2.00D-01 7.99D-02. 66 vectors produced by pass 3 Test12= 2.24D-14 1.45D-09 XBig12= 2.47D-03 6.52D-03. 66 vectors produced by pass 4 Test12= 2.24D-14 1.45D-09 XBig12= 2.54D-05 4.81D-04. 66 vectors produced by pass 5 Test12= 2.24D-14 1.45D-09 XBig12= 2.37D-07 3.92D-05. 66 vectors produced by pass 6 Test12= 2.24D-14 1.45D-09 XBig12= 1.90D-09 3.99D-06. 26 vectors produced by pass 7 Test12= 2.24D-14 1.45D-09 XBig12= 1.39D-11 2.94D-07. 3 vectors produced by pass 8 Test12= 2.24D-14 1.45D-09 XBig12= 9.61D-14 2.71D-08. 2 vectors produced by pass 9 Test12= 2.24D-14 1.45D-09 XBig12= 6.18D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 164.88 Bohr**3. 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H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|22 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10433 0.88475 0.23548 0.22213 0.18692 0.74877 0.52673 0.50919 0.46395 0.45352 0.17429 0.25432 0.35290 0.23204 0.01647 0.08492 0.02980 0.00544 0.01069 0.00622 0.01658 0.01835 1.10449 0.88465 0.23954 0.22091 0.17153 0.76109 0.53303 0.50997 0.42975 0.45970 0.20858 0.24835 0.32206 -0.04694 -0.01877 -0.20949 0.03950 0.00485 0.01314 0.00742 0.01571 0.02092 1.10431 0.88491 0.23293 0.21657 0.19176 0.74252 0.54652 0.50738 0.47725 0.44302 0.18001 0.21386 0.37592 -0.46987 0.02373 -0.82397 -0.03554 0.00631 0.00670 0.00925 0.01623 0.01389 1.10457 0.88477 0.23673 0.21218 0.17109 0.76507 0.53761 0.49975 0.43631 0.37793 0.13878 0.08093 0.30594 0.52181 0.75830 0.00191 -0.07332 0.00845 0.01659 0.01505 0.03337 0.02821 1.10433 0.88473 0.22801 0.22759 0.18974 0.74801 0.51445 0.51620 0.46860 0.44727 0.18211 0.26150 0.38392 -0.13548 0.09571 -0.09960 0.00110 0.00465 0.00859 0.00705 0.01625 0.01751 1.10446 0.88466 0.23269 0.22727 0.17475 0.76127 0.52554 0.51593 0.43634 0.44543 0.26458 0.18712 0.31344 0.19219 0.08364 -0.06049 -0.00078 0.00851 0.00602 0.01142 0.02075 0.01452 0.27208 0.49355 0.02857 -0.04003 0.00622 0.01175 0.00695 0.27310 0.48316 0.04546 -0.03902 0.00778 0.01030 0.00689 0.27314 0.48592 0.04646 -0.01780 0.00758 0.01061 0.00772 0.27247 0.49404 0.02212 -0.04485 0.01445 0.00453 0.00530 1.09524 0.89613 0.27441 0.24567 0.28213 0.83053 0.62262 0.57365 0.63776 0.67231 0.42708 0.33661 0.46631 -0.35838 -0.11270 -0.11903 -0.07131 0.00493 0.00587 0.00777 0.00638 0.00896 1.13310 0.85430 0.20171 0.08091 0.12961 0.67906 0.45750 0.23389 0.36074 0.32381 0.14762 0.16829 0.02841 0.24241 0.14863 0.09863 0.07340 0.04190 0.05595 0.02676 0.02885 0.03062 1.10437 0.88492 0.20783 0.21838 0.20940 0.73774 0.50310 0.51821 0.50012 0.50977 0.25928 0.33566 0.28370 0.16207 0.00429 0.00950 0.03285 0.00744 0.01588 0.01699 0.01298 0.01229 0.27288 0.47733 0.05326 -0.06710 0.00505 0.00802 0.00972 0.27318 0.47047 0.03617 -0.00219 0.01001 0.00469 0.00618 0.27197 0.48101 0.05858 0.00355 0.00495 0.01024 0.00594 1.10435 0.88493 0.21680 0.20848 0.21238 0.73705 0.51720 0.50227 0.50681 0.49515 0.30561 0.27501 0.28805 0.14778 0.00155 0.00938 0.00129 0.00972 0.01435 0.01674 0.00458 0.02048 0.27280 0.47670 0.05506 0.00608 0.00652 0.00573 0.00957 0.27176 0.47703 0.05592 -0.01324 0.00852 0.00614 0.00624 0.27269 0.48047 0.04383 -0.00356 0.00754 0.00823 0.00572 0.77752 1.18742 0.89455 1.08824 0.99278 1.04724 -0.06981 -0.05256 -0.09037 -0.05687 1.54247 1.54283 1.54549 0.42782 0.42725 0.42220 0.37936 0.37366 0.34819 1.00915 1.01103 0.91207 0.45489 0.49699 0.32766 0.00476 0.00648 0.00393 0.00133 0.00209 0.77752 1.18743 0.89444 1.08852 0.99303 1.04751 -0.10800 -0.05063 -0.09920 -0.05770 1.54274 1.54378 1.54431 0.42733 0.42553 0.42445 0.37632 0.36349 0.35975 1.00157 0.98317 0.95433 0.44880 0.46090 0.38183 0.00298 0.00561 0.00459 0.00160 0.00340 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H N B C H H H C H H H Cl Cl -0.537812 0.080020 1.136310 -1.062028 -0.072232 -0.349258 0.220913 0.212327 0.186383 0.231926 0.267081 -0.546093 -0.546786 0.240848 0.201505 0.163765 -0.479957 0.167539 0.187644 0.185075 0.042204 0.070626 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 C C C C C C N B C C Cl Cl -0.316899 0.292347 1.136310 -1.062028 0.114151 -0.117332 0.267081 -0.546093 0.059332 0.060300 0.042204 0.070626 -0.00000 193.308 4.668 176.158 4.279 -31.655 125.165 173.096 5.550 162.685 3.533 -27.479 129.583 -17.1137 -8.5622 -0.0020 0.0008 0.0011 4.1412 36.2757 78.4748 89.1181 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1179 78.3859 89.1013 132.9001 147.2413 180.7723 209.4599 241.9179 263.7505 305.4579 311.5775 364.8931 397.4183 443.7217 516.9080 532.6585 553.8444 568.9125 643.1066 757.1962 767.6011 783.3081 876.8123 896.1826 914.5995 985.4739 991.8271 1015.9058 1082.0887 1093.3535 1127.4614 1136.9247 1157.4474 1189.6583 1199.2055 1232.8448 1269.4495 1306.6369 1346.2763 1406.8144 1452.9029 1466.6166 1480.8650 1488.7396 1501.8690 1512.3690 1519.7773 1549.2009 1622.3853 1663.9997 2984.6921 3008.2456 3082.2453 3096.4059 3140.8462 3142.5015 3189.0040 3197.4091 3217.1925 3227.6121 8.6950 4.0570 4.1243 3.1543 4.2748 1.6993 5.2230 2.1742 1.4548 4.4441 2.5479 5.6078 3.2332 4.5700 4.5035 3.6856 4.2855 4.2848 7.1849 2.9805 2.3395 2.1180 1.5458 7.6096 7.0890 1.4966 2.6248 1.3228 2.1679 1.4159 1.4170 1.7592 1.4331 1.4087 1.3567 2.4566 2.9808 2.4948 4.1873 2.4311 1.1698 1.4109 1.0452 1.6055 1.0532 1.1397 1.4604 1.7741 5.8034 5.6061 1.0536 1.0456 1.0931 1.0813 1.1023 1.1026 1.0870 1.0903 1.0960 1.0939 0.0067 0.0147 0.0193 0.0328 0.0546 0.0327 0.1350 0.0750 0.0596 0.2443 0.1457 0.4399 0.3009 0.5301 0.7090 0.6161 0.7745 0.8171 1.7508 1.0068 0.8122 0.7657 0.7002 3.6009 3.4938 0.8563 1.5213 0.8044 1.4956 0.9972 1.0612 1.3398 1.1312 1.1746 1.1495 2.1999 2.8302 2.5095 4.4715 2.8349 1.4549 1.7880 1.3504 2.0965 1.3997 1.5359 1.9874 2.5087 9.0000 9.1457 5.5300 5.5750 6.1186 6.1083 6.4067 6.4153 6.5129 6.5674 6.6839 6.7144 1.1788 0.8769 5.6051 2.0346 1.6718 4.3682 1.4989 1.4291 2.5096 5.9466 0.7888 0.5671 3.6992 1.9297 3.5648 14.6629 18.9772 5.1752 48.3086 32.2477 38.2820 32.9170 12.8253 366.9512 199.4238 7.2875 31.4722 1.7859 11.7118 16.7633 11.8380 30.6320 71.9627 76.9123 6.4315 247.6484 79.1900 19.0390 38.3292 46.7027 20.0323 139.6527 11.1885 19.9317 19.6259 40.9323 24.8748 255.9654 79.1258 216.0837 105.5645 102.3218 41.6234 26.7535 9.9852 30.9059 5.2997 6.6217 20.7659 9.3824 -0.00 -0.07 -0.17 -0.00 -0.07 -0.15 -0.01 -0.03 -0.06 -0.01 0.01 0.02 -0.01 0.02 0.01 -0.00 -0.02 -0.08 0.00 -0.10 -0.24 0.01 -0.09 -0.20 -0.01 0.05 0.08 -0.00 -0.01 -0.09 -0.00 0.03 0.10 -0.01 -0.00 -0.03 0.12 -0.10 0.05 0.12 -0.17 0.00 0.11 -0.16 0.00 0.24 -0.09 0.13 -0.03 0.13 0.25 -0.08 0.23 0.22 0.01 0.07 0.35 -0.04 0.17 0.29 -0.04 -0.23 -0.15 0.01 0.27 0.14 0.04 -0.01 0.00 0.04 0.01 -0.06 0.02 0.02 -0.07 -0.01 0.02 -0.03 -0.02 0.01 0.05 0.00 0.00 0.07 0.06 -0.02 0.01 0.06 0.01 -0.09 -0.05 0.01 0.10 -0.01 0.01 0.12 -0.08 0.04 -0.07 0.02 -0.01 -0.01 0.07 0.01 -0.23 0.22 -0.01 -0.30 -0.03 0.03 -0.37 0.15 -0.01 -0.12 -0.24 0.09 0.13 -0.33 0.15 0.14 -0.19 -0.02 0.30 -0.34 0.17 0.11 0.14 -0.01 0.06 -0.07 -0.06 0.03 -0.04 -0.03 -0.04 -0.02 -0.12 -0.18 -0.02 -0.10 -0.13 -0.01 -0.04 0.01 -0.04 0.08 0.22 -0.07 0.09 0.20 -0.05 -0.04 -0.08 -0.01 -0.19 -0.32 -0.04 0.17 0.38 -0.09 0.18 0.36 0.06 -0.07 -0.06 0.00 -0.02 -0.07 -0.05 -0.03 0.04 0.04 -0.08 -0.04 -0.09 0.15 0.08 -0.18 -0.14 0.15 0.09 -0.09 -0.10 0.00 -0.13 -0.02 0.16 0.03 -0.11 0.12 -0.18 -0.20 0.07 0.05 0.01 -0.04 0.07 0.02 -0.06 0.09 0.17 -0.04 0.02 0.07 -0.01 -0.07 -0.08 0.01 -0.07 -0.13 0.01 -0.05 -0.15 -0.03 0.03 0.03 -0.10 0.17 0.32 -0.06 0.04 0.15 0.04 -0.08 -0.25 -0.03 0.05 0.05 0.06 -0.08 -0.09 -0.01 -0.02 -0.06 -0.02 -0.15 0.07 0.10 -0.31 -0.11 -0.07 0.10 0.12 -0.14 -0.33 0.30 0.01 0.05 0.12 0.03 0.20 0.01 -0.02 -0.12 0.24 -0.03 0.17 0.27 0.04 0.05 -0.00 -0.01 0.05 -0.01 -0.06 -0.04 -0.07 -0.06 -0.06 -0.01 -0.03 -0.05 0.06 0.02 -0.03 0.04 0.01 0.01 0.02 -0.02 0.00 -0.05 -0.09 -0.05 -0.14 -0.08 -0.08 -0.01 0.03 0.03 0.03 -0.02 0.03 -0.08 0.05 -0.07 -0.02 -0.04 -0.01 0.06 0.24 -0.11 -0.21 0.48 -0.17 -0.35 0.08 -0.03 -0.41 0.33 -0.16 -0.03 0.05 -0.03 0.03 -0.06 -0.01 0.08 0.13 0.02 0.09 0.06 -0.09 -0.04 -0.14 0.13 0.06 0.05 0.02 0.01 0.00 0.01 -0.05 0.00 0.01 -0.01 0.01 0.01 0.03 0.03 0.02 0.01 0.04 0.04 0.02 0.02 0.03 -0.02 -0.01 -0.00 -0.10 -0.01 -0.01 -0.01 0.04 0.05 0.03 0.02 0.04 -0.04 0.06 -0.01 -0.08 0.02 -0.02 0.04 -0.08 0.09 0.01 0.30 -0.06 -0.26 -0.27 0.58 -0.03 -0.34 -0.22 0.37 -0.05 -0.01 0.01 -0.01 0.01 -0.03 -0.09 -0.13 0.07 -0.13 0.09 0.07 -0.05 -0.04 0.00 0.04 -0.03 0.02 -0.17 0.07 -0.05 -0.15 -0.02 -0.05 -0.05 -0.06 -0.01 -0.02 -0.02 -0.02 -0.04 0.06 -0.02 -0.13 0.12 -0.02 -0.22 0.09 -0.05 -0.21 -0.07 -0.05 0.02 0.11 -0.01 -0.14 0.20 -0.00 -0.05 -0.01 -0.02 -0.00 -0.07 0.06 -0.06 0.00 -0.01 -0.38 0.14 0.23 0.11 -0.32 0.09 0.04 0.21 -0.33 -0.11 -0.02 0.01 -0.03 -0.01 -0.04 -0.19 -0.13 0.02 -0.17 0.07 0.09 0.06 -0.05 0.10 0.25 0.02 -0.05 -0.03 -0.02 0.01 -0.04 0.03 0.06 -0.05 0.03 0.04 -0.08 0.02 0.05 -0.07 -0.02 0.00 -0.04 -0.06 -0.05 -0.01 -0.03 0.00 -0.03 0.05 0.09 -0.08 -0.03 -0.00 -0.03 -0.11 -0.12 -0.07 0.02 0.08 -0.04 0.02 -0.02 0.01 -0.02 -0.00 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internal coordinates found in file. (old form). 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6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 22 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|22 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10433 0.88475 0.23548 0.22213 0.18692 0.74877 0.52673 0.50919 0.46395 0.45352 0.17429 0.25432 0.35290 0.23204 0.01647 0.08492 0.02980 0.00544 0.01069 0.00622 0.01658 0.01835 1.10449 0.88465 0.23954 0.22091 0.17153 0.76109 0.53303 0.50997 0.42975 0.45970 0.20858 0.24835 0.32206 -0.04694 -0.01877 -0.20949 0.03950 0.00485 0.01314 0.00742 0.01571 0.02092 1.10431 0.88491 0.23293 0.21657 0.19176 0.74252 0.54652 0.50738 0.47725 0.44302 0.18001 0.21386 0.37592 -0.46987 0.02373 -0.82397 -0.03554 0.00631 0.00670 0.00925 0.01623 0.01389 1.10457 0.88477 0.23673 0.21218 0.17109 0.76507 0.53761 0.49975 0.43631 0.37793 0.13878 0.08093 0.30594 0.52181 0.75830 0.00191 -0.07332 0.00845 0.01659 0.01505 0.03337 0.02821 1.10433 0.88473 0.22801 0.22759 0.18974 0.74801 0.51445 0.51620 0.46860 0.44727 0.18211 0.26150 0.38392 -0.13548 0.09571 -0.09960 0.00110 0.00465 0.00859 0.00705 0.01625 0.01751 1.10446 0.88466 0.23269 0.22727 0.17475 0.76127 0.52554 0.51593 0.43634 0.44543 0.26458 0.18712 0.31344 0.19219 0.08364 -0.06049 -0.00078 0.00851 0.00602 0.01142 0.02075 0.01452 0.27208 0.49355 0.02857 -0.04003 0.00622 0.01175 0.00695 0.27310 0.48316 0.04546 -0.03902 0.00778 0.01030 0.00689 0.27314 0.48592 0.04646 -0.01780 0.00758 0.01061 0.00772 0.27247 0.49404 0.02212 -0.04485 0.01445 0.00453 0.00530 1.09524 0.89613 0.27441 0.24567 0.28213 0.83053 0.62262 0.57365 0.63776 0.67231 0.42708 0.33661 0.46631 -0.35838 -0.11270 -0.11903 -0.07131 0.00493 0.00587 0.00777 0.00638 0.00896 1.13310 0.85430 0.20171 0.08091 0.12961 0.67906 0.45750 0.23389 0.36074 0.32381 0.14762 0.16829 0.02841 0.24241 0.14863 0.09863 0.07340 0.04190 0.05595 0.02676 0.02885 0.03062 1.10437 0.88492 0.20783 0.21838 0.20940 0.73774 0.50310 0.51821 0.50012 0.50977 0.25928 0.33566 0.28370 0.16207 0.00429 0.00950 0.03285 0.00744 0.01588 0.01699 0.01298 0.01229 0.27288 0.47733 0.05326 -0.06710 0.00505 0.00802 0.00972 0.27318 0.47047 0.03617 -0.00219 0.01001 0.00469 0.00618 0.27197 0.48101 0.05858 0.00355 0.00495 0.01024 0.00594 1.10435 0.88493 0.21680 0.20848 0.21238 0.73705 0.51720 0.50227 0.50681 0.49515 0.30561 0.27501 0.28805 0.14778 0.00155 0.00938 0.00129 0.00972 0.01435 0.01674 0.00458 0.02048 0.27280 0.47670 0.05506 0.00608 0.00652 0.00573 0.00957 0.27176 0.47703 0.05592 -0.01324 0.00852 0.00614 0.00624 0.27269 0.48047 0.04383 -0.00356 0.00754 0.00823 0.00572 0.77752 1.18742 0.89455 1.08824 0.99278 1.04724 -0.06981 -0.05256 -0.09037 -0.05687 1.54247 1.54283 1.54549 0.42782 0.42725 0.42220 0.37936 0.37366 0.34819 1.00915 1.01103 0.91207 0.45489 0.49699 0.32766 0.00476 0.00648 0.00393 0.00133 0.00209 0.77752 1.18743 0.89444 1.08852 0.99303 1.04751 -0.10800 -0.05063 -0.09920 -0.05770 1.54274 1.54378 1.54431 0.42733 0.42553 0.42445 0.37632 0.36349 0.35975 1.00157 0.98317 0.95433 0.44880 0.46090 0.38183 0.00298 0.00561 0.00459 0.00160 0.00340 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H N B C H H H C H H H Cl Cl -0.537813 0.080020 1.136310 -1.062028 -0.072232 -0.349258 0.220913 0.212327 0.186383 0.231926 0.267081 -0.546093 -0.546786 0.240848 0.201505 0.163765 -0.479957 0.167539 0.187644 0.185075 0.042204 0.070626 -0.00000 alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.404268 -0.394065 -0.372766 -0.341646 -0.281761 -0.002198 0.037849 0.049244 0.052294 0.054508 2.029073 2.391857 1.438005 1.219608 1.518484 1.294827 0.185643 0.165131 0.463241 0.878027 1.307248365855D+03 -2.6824 2.4658 -0.2615 3.6529 -93.3348 -62.8572 -87.9457 -1.6168 1.2354 -3.3230 -11.9556 18.5220 -6.5664 -1.6168 1.2354 -3.3230 -465.6370 -558.2515 -30.1060 -118.9139 -239.9877 -8.1599 -138.8984 -235.2675 -23.6581 7.5406 -3356.2309 -4294.2982 -538.8363 -1127.6801 -85.2023 -890.7069 63.0837 -84.1925 134.9630 -1334.0422 -623.5588 -917.9068 55.4422 -0.3483 -350.1661 GINC-IRENE3266 ZOUBRITL 2021-03-24T00:00:00.000 0 Me_Cl-NBO 0 1 Version=ES64L-G16RevC.01 HF=-1310.9459092 RMSD=1.253e-09 Dipole=-1.0553534,0.9701087,-0.1028824 Quadrupole=-8.888704,13.7706898,-4.8819858,-1.2020664,0.9185157,-2.4705607 PG=C01 [X(C8H10B1Cl2N1)] 0 -0.6518025901 0.9020261979 0.7579415888 0 0.7177526681 1.0632662313 0.8716731111 0 1.3797172953 2.2108316611 0.3979370145 0 0.5959028246 3.2793947096 -0.1188428541 0 -0.790605271 3.0904201846 -0.2553854941 0 -1.3957716674 1.9190447906 0.1675129412 0 -1.1304772483 -0.0035483911 1.1098269355 0 1.3070446356 0.2591804021 1.2986199518 0 -1.4085257463 3.8816625442 -0.6584262539 0 -2.4700629115 1.8131243702 0.0598058291 0 1.1809087952 4.4822914126 -0.473969254 0 2.9105128745 2.1055722873 0.270657937 0 2.17047136 5.1109788967 0.3860724721 0 2.476172953 4.434534937 1.1843147922 0 3.0600250403 5.403737985 -0.1790737491 0 1.7444117972 6.0065943537 0.8574411721 0 0.4343295734 5.4323422206 -1.2717511735 0 -0.0561065471 4.9306938613 -2.1070265527 0 -0.3218162486 5.9791304486 -0.6876953219 0 1.1338453019 6.1615462174 -1.6850555039 0 3.8096364591 2.6938433685 -1.1369213203 0 3.879368692 1.2441543908 1.4836561419