Gaussian 16 GINC-MILES GMALLOCI NEW-compoundopt 6-31G** ES64L-G16RevA.03 22-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 344.1021031999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;9;5;6;7;8;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4075,-.8885,.6702;5.9842,1.8829,-.1496;-5.1744,.2284,.4057;1.5776,-2.6029,-.2212;.9884,1.3136,-1.6632;-5.4476,1.5384,.9797;-5.9681,-.2473,-.7192;3.8513,.5522,1.6607;2.9801,-.1795,-.3594;1.6016,-.2627,.0801;.6579,.0392,-1.1023;-.8052,.0865,-.7239;1.3608,-1.6334,.7082;-1.7008,-.7426,-1.3776;-1.2195,.9586,.2689;-3.4849,.1742,-.0308;-3.0506,-.6984,-1.0287;-2.5693,1.0027,.618;3.9994,.2272,.4835;-5.3351,-.98,1.7008;5.3467,.2314,-.1999;1.474,.4989,.8586;.8184,-.7002,-1.8973;.3394,-1.7448,1.0824;2.0492,-1.8186,1.5389;3.2022,-.501,-1.297;-1.3745,-1.4277,-2.1546;-.5237,1.619,.7772;-3.7453,-1.3571,-1.5422;-2.8843,1.6868,1.4009;1.9308,1.292,-1.9014;-5.0546,-1.9598,1.3097;-4.6901,-.6951,2.5342;-6.3779,-.9928,2.0248;5.2915,-.0854,-1.2444; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 4 5 5 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 6 7 16 20 13 11 31 19 10 19 26 11 13 22 12 23 14 15 24 25 17 27 18 28 17 18 29 30 21 32 33 34 35 1.771 1.771 1.4561 1.4566 1.7458 1.7786 1.3604 1.4311 0.9723 1.2302 1.4493 1.3838 1.0158 1.5427 1.5269 1.0965 1.512 1.0975 1.3845 1.3849 1.0935 1.0946 1.3949 1.0861 1.3949 1.0856 1.3949 1.3949 1.0864 1.0863 1.5107 1.0916 1.0917 1.092 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 6 7 7 16 11 10 10 19 9 9 9 11 11 13 5 5 5 10 10 12 11 11 14 4 4 4 10 10 24 12 12 17 12 12 18 3 3 17 14 14 16 15 15 16 8 8 9 3 3 3 32 32 33 1 1 1 2 2 19 3 3 3 3 3 3 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 16 20 16 20 20 31 19 26 26 11 13 22 13 22 22 10 12 23 12 23 23 14 15 15 10 24 25 24 25 25 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 9 21 21 32 33 34 33 34 34 2 19 35 19 35 35 119.7369 107.9426 107.8937 108.9108 106.9316 104.3832 107.463 122.1942 118.0167 119.618 109.7671 109.0442 106.6256 113.2354 109.6977 108.2467 109.4762 107.0805 106.3958 113.9701 109.5059 110.1133 119.2792 119.249 121.4718 109.4872 108.062 107.3167 112.3055 111.4001 108.089 119.2684 121.4125 119.3189 119.2625 121.8017 118.9322 119.9721 120.0326 119.9952 120.0027 118.7749 121.221 119.9993 118.7412 121.2589 124.8799 122.6506 112.4695 109.0092 108.9776 108.0762 110.8507 109.9466 109.9227 111.1073 108.0699 108.4513 108.1059 108.3998 112.7363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 7 7 20 20 6 6 6 7 7 7 16 16 16 31 31 31 19 19 19 26 26 26 10 10 26 26 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 5 5 10 10 23 23 11 11 15 15 11 11 14 14 12 12 27 27 12 12 28 28 3 3 18 18 3 3 17 17 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 11 11 11 10 10 10 10 10 10 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 10 12 23 11 13 22 11 13 22 8 21 8 21 5 12 23 5 12 23 5 12 23 4 24 25 4 24 25 4 24 25 14 15 14 15 14 15 17 27 17 27 18 28 18 28 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 1 2 35 1 2 35 -155.394 24.6217 -23.9371 156.0786 89.9954 -89.9889 -175.4291 -54.3263 65.099 54.5447 175.6475 -64.9272 -60.784 60.3188 179.7441 55.4863 179.5051 -62.7585 148.6038 -86.8176 29.8468 -36.1728 88.4058 -154.9298 0.0022 179.9187 -175.147 4.7694 -55.5089 -175.3885 60.7807 -177.624 62.4964 -61.3345 61.3365 -58.5431 177.6261 -61.3905 178.566 57.1513 61.1272 -58.9163 179.669 -177.0176 62.9389 -58.4759 115.1221 -64.8664 -123.6575 56.3539 -0.1552 179.8563 -179.9748 0.1438 0.0135 -179.8679 179.9846 0.6862 -0.0036 -179.3021 -0.0161 -179.6014 179.8678 0.2825 -0.0035 179.7367 179.3152 -0.9446 -179.9752 -0.4002 0.0092 179.5841 179.9851 0.2515 0.0007 -179.7328 60.1579 -60.1874 -179.9947 -119.7607 119.894 0.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 35 1.00e+00 60 F Berny optimization. local minimum Step number 41 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00155 0.00202 0.00229 0.00384 0.00440 0.00556 0.00693 0.01298 0.01716 0.01791 0.01928 0.02142 0.02150 0.02183 0.02201 0.02254 0.02313 0.02358 0.03794 0.03999 0.04778 0.05143 0.05534 0.05974 0.06068 0.06099 0.06283 0.06359 0.07134 0.07954 0.08569 0.08947 0.11446 0.13202 0.14056 0.14515 0.15049 0.15690 0.15863 0.15977 0.15979 0.15997 0.16033 0.16093 0.16227 0.16482 0.17777 0.18176 0.18255 0.18487 0.19314 0.20284 0.21589 0.21941 0.22093 0.22696 0.23134 0.23943 0.24408 0.24832 0.25018 0.25561 0.25756 0.27027 0.28226 0.28512 0.29403 0.29710 0.30853 0.32445 0.33780 0.33980 0.34385 0.34411 0.34558 0.34593 0.34619 0.34628 0.35175 0.35231 0.35312 0.35349 0.35496 0.37519 0.38581 0.41917 0.42449 0.43116 0.45241 0.46421 0.47306 0.47632 0.48542 0.50713 0.53012 0.83641 0.91286 0.93137 -4.81035590e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.40677 3.39141 2.79303 2.79299 3.39408 3.40440 2.65511 2.68231 1.82898 2.30811 2.76651 2.56678 1.91357 2.94631 2.87613 2.06579 2.86536 2.07640 2.64802 2.64740 2.06376 2.06596 2.63321 2.05213 2.63285 2.04805 2.63803 2.63907 2.04866 2.04912 2.92016 2.06031 2.06043 2.06311 2.05475 2.07760 1.88585 1.88475 1.88559 1.88577 1.82898 1.87128 2.14050 2.03421 2.08861 1.90345 1.91420 1.86319 1.97919 1.89875 1.90145 1.91958 1.88857 1.92950 1.95749 1.87553 1.89338 2.09543 2.10307 2.08467 1.89514 1.89045 1.88718 1.94339 1.93300 1.91322 2.10613 2.08912 2.08793 2.10286 2.08480 2.09535 2.08212 2.08321 2.11785 2.07574 2.10775 2.09955 2.07906 2.10559 2.09845 2.18315 2.12277 1.97726 1.90102 1.90093 1.86002 1.93910 1.93046 1.93016 1.94144 1.89709 1.86235 1.91619 1.86349 1.98322 -2.68270 0.45483 -0.41347 2.72406 1.59403 -1.55162 -3.06318 -0.94578 1.13691 0.95142 3.06882 -1.13168 -1.05596 1.06144 -3.13905 0.99722 3.14088 -1.07116 2.06883 -2.03735 0.02015 -1.28663 0.89038 2.94788 -0.10818 3.03432 -3.02950 0.11301 -0.98695 -3.08951 1.11435 -3.12539 1.05524 -1.02409 1.03909 -1.06346 3.14040 -1.13364 3.06968 0.93601 0.99883 -1.08103 3.06848 3.11602 1.03616 -1.09751 2.57562 -0.57223 -1.58713 1.54820 0.48168 -2.66617 3.12557 -0.01317 -0.00983 3.13462 -3.13016 0.03135 0.00521 -3.11647 0.00502 3.12803 -3.13943 -0.01642 0.00407 -3.12371 3.12563 -0.00216 -3.14123 0.01886 0.00451 -3.11859 3.13670 -0.01864 -0.00904 3.11881 1.21854 -0.90868 -2.99402 -1.92394 2.23204 0.14670 0.00000 -0.00000 0.00000 0.00000 -0.00000 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2.94631 2.87613 2.06579 2.86536 2.07640 2.64802 2.64740 2.06376 2.06596 2.63321 2.05213 2.63285 2.04805 2.63803 2.63907 2.04866 2.04912 2.92016 2.06031 2.06043 2.06311 2.05475 2.07760 1.88585 1.88475 1.88559 1.88577 1.82898 1.87128 2.14050 2.03421 2.08861 1.90345 1.91420 1.86319 1.97919 1.89875 1.90145 1.91958 1.88857 1.92950 1.95749 1.87553 1.89338 2.09543 2.10307 2.08467 1.89514 1.89045 1.88718 1.94339 1.93300 1.91322 2.10613 2.08912 2.08793 2.10286 2.08480 2.09535 2.08212 2.08321 2.11785 2.07574 2.10775 2.09955 2.07906 2.10559 2.09845 2.18315 2.12277 1.97726 1.90102 1.90093 1.86002 1.93910 1.93046 1.93016 1.94144 1.89709 1.86235 1.91619 1.86349 1.98322 -2.68269 0.45484 -0.41347 2.72406 1.59404 -1.55162 -3.06318 -0.94578 1.13691 0.95142 3.06882 -1.13167 -1.05595 1.06144 -3.13905 0.99722 3.14088 -1.07116 2.06882 -2.03735 0.02014 -1.28663 0.89038 2.94787 -0.10818 3.03432 -3.02950 0.11301 -0.98695 -3.08950 1.11435 -3.12539 1.05524 -1.02409 1.03909 -1.06346 3.14040 -1.13364 3.06969 0.93601 0.99884 -1.08102 3.06849 3.11603 1.03617 -1.09751 2.57562 -0.57223 -1.58713 1.54820 0.48168 -2.66617 3.12557 -0.01317 -0.00983 3.13462 -3.13016 0.03135 0.00521 -3.11647 0.00502 3.12803 -3.13943 -0.01642 0.00407 -3.12371 3.12563 -0.00216 -3.14123 0.01886 0.00451 -3.11859 3.13670 -0.01864 -0.00904 3.11881 1.21853 -0.90868 -2.99402 -1.92394 2.23203 0.14669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000023 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.375603e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 4 5 5 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 6 7 16 20 13 11 31 19 10 19 26 11 13 22 12 23 14 15 24 25 17 27 18 28 17 18 29 30 21 32 33 34 35 1.8028 1.7947 1.478 1.478 1.7961 1.8015 1.405 1.4194 0.9679 1.2214 1.464 1.3583 1.0126 1.5591 1.522 1.0932 1.5163 1.0988 1.4013 1.4009 1.0921 1.0933 1.3934 1.0859 1.3932 1.0838 1.396 1.3965 1.0841 1.0843 1.5453 1.0903 1.0903 1.0917 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 6 7 7 16 11 10 10 19 9 9 9 11 11 13 5 5 5 10 10 12 11 11 14 4 4 4 10 10 24 12 12 17 12 12 18 3 3 17 14 14 16 15 15 16 8 8 9 3 3 3 32 32 33 1 1 1 2 2 19 3 3 3 3 3 3 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 16 20 16 20 20 31 19 26 26 11 13 22 13 22 22 10 12 23 12 23 23 14 15 15 10 24 25 24 25 25 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 9 21 21 32 33 34 33 34 34 2 19 35 19 35 35 119.0377 108.0512 107.9882 108.0361 108.0468 104.7927 107.2166 122.6415 116.5519 119.6685 109.0598 109.6754 106.753 113.3993 108.7906 108.945 109.9836 108.2069 110.5522 112.1558 107.46 108.4825 120.0593 120.4968 119.4429 108.5834 108.315 108.1275 111.3482 110.7527 109.6194 120.6726 119.6978 119.6294 120.4852 119.45 120.055 119.2967 119.3592 121.3436 118.9309 120.7651 120.2954 119.1214 120.6415 120.2324 125.0854 121.6257 113.2889 108.9205 108.9154 106.5714 111.1023 110.607 110.5899 111.2362 108.6955 106.7049 109.7895 106.7703 113.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 7 7 20 20 6 6 6 7 7 7 16 16 16 31 31 31 19 19 19 26 26 26 10 10 26 26 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 5 5 10 10 23 23 11 11 15 15 11 11 14 14 12 12 27 27 12 12 28 28 3 3 18 18 3 3 17 17 8 8 8 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 11 11 11 10 10 10 10 10 10 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 10 12 23 11 13 22 11 13 22 8 21 8 21 5 12 23 5 12 23 5 12 23 4 24 25 4 24 25 4 24 25 14 15 14 15 14 15 17 27 17 27 18 28 18 28 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 1 2 35 1 2 -153.7073 26.06 -23.6903 156.077 91.3313 -88.9014 -175.5073 -54.1893 65.1402 54.5122 175.8302 -64.8403 -60.5019 60.816 -179.8544 57.1363 179.9594 -61.3731 118.535 -116.7313 1.1544 -73.7185 51.0151 168.9008 -6.1985 173.8539 -173.5776 6.4747 -56.5482 -177.0156 63.8477 -179.0717 60.4609 -58.6758 59.5356 -60.9318 179.9315 -64.9529 175.8799 53.6294 57.229 -61.9383 175.8112 178.535 59.3678 -62.8828 147.5723 -32.7864 -90.9358 88.7055 27.5985 -152.7602 179.0817 -0.7546 -0.5634 179.6002 -179.3452 1.796 0.2984 -178.5604 0.2876 179.2229 -179.8759 -0.9407 0.2333 -178.9756 179.0852 -0.1237 -179.979 1.0806 0.2584 -178.6819 179.7198 -1.068 -0.5177 178.6945 69.817 -52.0635 -171.5446 -110.2334 127.8862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.1021031999999 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11.638635 11.294250 0.000000 5.202086 6.288533 7.348385 0.000000 6.297670 5.251010 6.590759 4.214913 0.000000 12.104918 11.492608 1.456096 8.242934 6.961146 0.000000 12.469845 12.153998 1.456589 7.920508 7.191692 2.519108 0.000000 3.096912 3.097937 9.118286 4.320407 4.452442 9.375814 10.135272 0.000000 3.648264 3.649949 8.200465 2.803386 2.810002 8.704625 8.955687 2.318443 0.000000 4.882266 4.885033 6.801571 2.359638 2.428957 7.331061 7.611798 2.867666 1.449257 0.000000 6.087716 5.716322 6.027071 2.933066 1.431061 6.622647 6.643246 4.253838 2.447926 1.542655 0.000000 7.410613 7.046476 4.515090 3.628128 2.367501 5.153848 5.173682 5.252255 3.812101 2.561453 1.511981 0.000000 5.101519 5.871628 6.801959 1.360411 3.800925 7.515872 7.594177 3.447708 2.423990 1.526864 2.563117 3.114566 0.000000 8.364168 8.213432 4.023543 3.942827 3.397252 4.979793 4.346109 6.460154 4.823343 3.641571 2.500093 1.384496 3.810181 0.000000 7.857732 7.274804 4.024070 4.555025 2.955310 4.326457 4.997973 5.274019 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0.004078865 -0.019401123 -0.022314140 0.001354703 0.005832854 0.001038480 -0.005423324 0.023230370 0.007932880 -0.012153120 -0.005020631 -0.020918229 -0.001422474 -0.003301585 -0.014232378 0.019408225 0.010946942 0.005736227 -0.004575539 -0.005555604 0.010164875 0.009952699 0.008030476 -0.011263480 0.024024960 -0.004564401 -0.004386279 -0.006367298 0.008869737 0.019058944 -0.013481155 -0.003149581 0.000534060 -0.014050891 0.005817140 0.007411418 0.020238215 -0.001289197 -0.007712786 -0.001304555 -0.007430175 -0.006121767 0.004615981 0.007053808 0.006706877 -0.030448334 -0.005315007 0.000472357 0.001599370 -0.006824073 0.008321046 0.000622998 -0.001939799 -0.006813377 -0.000845455 -0.001292113 -0.001133037 -0.002609864 -0.007115555 0.004775807 -0.002059978 0.003513152 0.000794935 0.000727780 0.005104151 0.001396609 0.001543391 -0.001815788 0.005188893 0.001202328 0.001296308 0.000891966 0.000315284 -0.001196296 -0.001722515 -0.001738656 0.002599037 0.001584181 -0.002769796 -0.001176649 -0.001893485 -0.004631655 0.001530741 0.001426644 0.000138339 0.000505082 0.000592288 -0.000268306 -0.000964958 -0.000163377 -0.000358695 0.001239468 -0.001224468 0.003128652 0.001329248 0.003113081 0.030448334 0.008564018 4 -2239.75240756 PT59277.700S 2021-09-22T16:13:18.000 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 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl S F O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.004525 0.005354 1.072381 -0.319518 -0.568776 -0.567337 -0.568397 -0.522625 -0.550846 0.016989 0.081849 0.114863 0.145918 -0.114864 -0.100390 -0.175105 -0.088017 -0.090418 0.641253 -0.500742 -0.359158 0.145681 0.113893 0.114056 0.116125 0.307604 0.129665 0.131401 0.139213 0.139481 0.328044 0.179321 0.178071 0.187230 0.233274 -0.00000 -19.14695 -19.14681 -19.14524 -14.39202 -10.32706 -10.32625 -10.27086 -10.25980 -10.24810 -10.23251 -10.22310 -10.21953 -10.21750 -10.21704 -10.21003 -10.20775 -9.48303 -9.48246 -8.13089 -7.24742 -7.24686 -7.23706 -7.23661 -7.23651 -7.23602 -6.09534 -6.09456 -6.09389 -1.19337 -1.10274 -1.06725 -1.03766 -0.99932 -0.95367 -0.91287 -0.88220 -0.83704 -0.81403 -0.78825 -0.76776 -0.76437 -0.70541 -0.70150 -0.65313 -0.63250 -0.62013 -0.61285 -0.58402 -0.55015 -0.53591 -0.53225 -0.51979 -0.50208 -0.49284 -0.48721 -0.48053 -0.47764 -0.47463 -0.47041 -0.45851 -0.45612 -0.45293 -0.44352 -0.43746 -0.43124 -0.42838 -0.41646 -0.40356 -0.39208 -0.38210 -0.36647 -0.36115 -0.35446 -0.34699 -0.34463 -0.33693 -0.33338 -0.32380 -0.32208 -0.31929 -0.30503 -0.29763 -0.29591 -0.28631 -0.28428 -0.27229 -0.26291 -0.04590 -0.03645 -0.02394 -0.02170 0.06202 0.06532 0.06901 0.07325 0.08419 0.09212 0.09328 0.09733 0.11196 0.11614 0.13069 0.13256 0.13762 0.14404 0.14835 0.15124 0.15900 0.16575 0.16986 0.17778 0.18533 0.19582 0.21540 0.21900 0.22918 0.24665 0.25165 0.28697 0.29242 0.30790 0.30977 0.33733 0.34432 0.34946 0.35973 0.36491 0.37557 0.41011 0.41661 0.41827 0.43425 0.43832 0.44339 0.46447 0.47502 0.49706 0.50411 0.50484 0.50733 0.51228 0.52245 0.53106 0.53773 0.54134 0.54697 0.54909 0.55874 0.56773 0.57533 0.57622 0.58516 0.58813 0.59936 0.61237 0.61953 0.63035 0.64092 0.65133 0.67063 0.68231 0.68765 0.68841 0.71278 0.73367 0.74548 0.75644 0.75995 0.77256 0.77856 0.78394 0.78939 0.79835 0.80294 0.81302 0.81797 0.82037 0.82341 0.83258 0.84275 0.84468 0.84874 0.85338 0.85856 0.86143 0.86474 0.86710 0.87644 0.88676 0.89197 0.90680 0.91235 0.91735 0.92995 0.93480 0.94542 0.96379 0.96567 0.98000 0.98217 1.00069 1.01000 1.01763 1.03658 1.04595 1.05489 1.05559 1.06207 1.07394 1.08014 1.10441 1.12090 1.12880 1.14578 1.15413 1.16903 1.17594 1.18299 1.18481 1.21965 1.22632 1.23460 1.26397 1.29012 1.30047 1.30415 1.31011 1.32478 1.34227 1.35494 1.36712 1.38365 1.39224 1.39527 1.39956 1.40747 1.43208 1.43608 1.45872 1.46467 1.49109 1.50573 1.52243 1.55676 1.57879 1.60639 1.61231 1.63103 1.64462 1.68793 1.69326 1.70144 1.72180 1.74371 1.76084 1.76971 1.77451 1.77750 1.79724 1.79790 1.80255 1.80762 1.82802 1.82958 1.83810 1.85650 1.86584 1.88540 1.89453 1.90826 1.91909 1.92781 1.93211 1.93786 1.95590 1.96149 1.97239 1.97590 1.99143 1.99888 2.00512 2.01816 2.02568 2.03425 2.04069 2.05374 2.06174 2.07309 2.08025 2.08267 2.08848 2.10072 2.10203 2.10744 2.12183 2.14617 2.15793 2.19112 2.20246 2.22223 2.23594 2.26169 2.27676 2.28190 2.29041 2.31324 2.32874 2.34656 2.35194 2.36495 2.36530 2.38541 2.40139 2.40991 2.43148 2.44757 2.45894 2.48107 2.48545 2.50789 2.53975 2.55224 2.56077 2.57974 2.58488 2.58664 2.59707 2.61240 2.63175 2.63425 2.65615 2.66069 2.68803 2.69711 2.70991 2.71950 2.75100 2.76879 2.77971 2.80214 2.80731 2.81597 2.82355 2.83453 2.84734 2.86214 2.89337 2.90208 2.93522 2.95239 2.98869 3.03053 3.05182 3.06899 3.08858 3.16149 3.18269 3.24160 3.27266 3.27699 3.30708 3.32284 3.35261 3.39540 3.39567 3.41709 3.47844 3.49550 3.50470 3.52591 3.77313 3.87240 3.88215 4.00062 4.03269 4.04656 4.12676 4.14675 4.15714 4.17834 4.21964 4.25369 4.26533 4.32181 4.37668 4.42465 4.44321 4.49760 4.56367 4.57616 4.74791 4.80634 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 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl S F O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.008309 -0.004926 1.084793 -0.332414 -0.569844 -0.577863 -0.577573 -0.513118 -0.529149 0.004608 0.131189 0.084915 0.123078 -0.121330 -0.104420 -0.189632 -0.082907 -0.083846 0.623983 -0.497219 -0.354635 0.155192 0.116235 0.131728 0.132751 0.307481 0.123339 0.126381 0.139412 0.138499 0.334189 0.182050 0.182165 0.189304 0.235893 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3114 -6.0365 -0.3260 7.4252 -193.9578 -146.3972 -136.9240 3.7895 -36.8185 -5.7499 -34.8648 12.6958 22.1690 3.7895 -36.8185 -5.7499 64.9080 -24.3233 -25.0977 -39.5055 -123.1822 3.9312 -71.5059 -20.0266 0.6066 6.0706 -17695.8358 -1258.2387 -750.8036 -21.6902 -921.8676 -154.9589 -29.8424 -101.5749 -17.3872 -2846.6977 -2522.4369 -337.3145 -182.1298 1.1555 -71.0613 0 -2239.7524076 2.692E-9 2.912E-6 -25.9211384,9.4390245,16.4821139,2.8173922,-27.3736367,-4.2749369 C01 [X(C12H14Cl2F1N1O4S1)] 1.6962324 -2.3749413 -0.1282764 0.000001206 0.000004999 -0.000004006 -0.000001118 0.000002277 -0.000009603 0.000000184 -0.000001453 0.000003654 0.000000148 -0.000001600 0.000003635 -0.000001833 -0.000001869 -0.000005012 -0.000000196 -0.000001110 0.000001089 -0.000000321 -0.000003961 0.000005942 0.000000746 0.000004783 -0.000005580 -0.000000190 0.000000700 -0.000002530 0.000000025 0.000000811 -0.000000966 -0.000001177 -0.000001934 -0.000001782 -0.000000827 -0.000001771 -0.000000418 0.000000900 0.000000983 0.000002503 -0.000000752 -0.000003112 0.000002466 -0.000000509 -0.000000415 -0.000002164 -0.000000298 -0.000001596 0.000002054 -0.000000334 -0.000003097 0.000003629 -0.000000286 -0.000000254 -0.000000855 0.000000009 0.000002686 -0.000004580 0.000001913 0.000001813 0.000005591 -0.000000262 0.000002575 -0.000005714 0.000000700 0.000002761 -0.000001940 -0.000001675 -0.000003818 -0.000000796 0.000001268 0.000001236 0.000003555 0.000001699 0.000002778 0.000002853 -0.000000645 -0.000000931 -0.000001543 -0.000000909 -0.000004250 0.000003707 -0.000000685 0.000000641 -0.000004363 -0.000000395 -0.000004109 0.000005938 -0.000000133 0.000000822 -0.000002158 -0.000001998 -0.000001977 -0.000005807 0.000002243 0.000001671 0.000007369 0.000002273 0.000003671 0.000003954 0.000002171 0.000001918 0.000006581 -0.000000942 0.000000134 -0.000004701 344.1021031999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;9;5;6;7;8;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.288,-.8582,1.038;6.0892,1.8458,-.1718;-5.206,.0698,.3938;1.3795,-2.5585,-1.0634;1.108,1.632,-1.1573;-5.6669,1.4507,.6495;-5.9001,-.7403,-.6291;3.6346,.9251,1.4726;3.0004,-.3129,-.3465;1.5896,-.4519,.019;.7135,.2729,-1.0477;-.7615,.2344,-.6982;1.2457,-1.9254,.1837;-1.566,-.8142,-1.1637;-1.3303,1.2384,.0962;-3.4636,.1354,-.0369;-2.9187,-.8724,-.8345;-2.6827,1.1956,.4284;3.9036,.3201,.4463;-5.261,-.8325,1.9521;5.3548,.2112,-.0735;1.4621,.0519,.9807;.8587,-.2492,-2.0036;.2175,-2.0577,.5272;1.9319,-2.4073,.8852;3.3231,-.8723,-1.1264;-1.1308,-1.5911,-1.7852;-.7136,2.0619,.4368;-3.5453,-1.6762,-1.2041;-3.1293,1.98,1.0294;2.0499,1.6398,-1.3796;-4.8485,-1.8298,1.7979;-4.6887,-.2823,2.6995;-6.3122,-.8918,2.2407;5.4306,-.227,-1.0657; Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.1021031999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;9;5;6;7;8;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.288,-.8582,1.038;6.0892,1.8458,-.1718;-5.206,.0698,.3938;1.3795,-2.5585,-1.0634;1.108,1.632,-1.1573;-5.6669,1.4507,.6495;-5.9001,-.7403,-.6291;3.6346,.9251,1.4726;3.0004,-.3129,-.3465;1.5896,-.4519,.019;.7135,.2729,-1.0477;-.7615,.2344,-.6982;1.2457,-1.9254,.1837;-1.566,-.8142,-1.1637;-1.3303,1.2384,.0962;-3.4636,.1354,-.0369;-2.9187,-.8724,-.8345;-2.6827,1.1956,.4284;3.9036,.3201,.4463;-5.261,-.8325,1.9521;5.3548,.2112,-.0735;1.4621,.0519,.9807;.8587,-.2492,-2.0036;.2175,-2.0577,.5272;1.9319,-2.4073,.8852;3.3231,-.8723,-1.1264;-1.1308,-1.5911,-1.7852;-.7136,2.0619,.4368;-3.5453,-1.6762,-1.2041;-3.1293,1.98,1.0294;2.0499,1.6398,-1.3796;-4.8485,-1.8298,1.7979;-4.6887,-.2823,2.6995;-6.3122,-.8918,2.2407;5.4306,-.227,-1.0657; NEW-compound opt 6-31G** 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 4 5 5 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 6 7 16 20 13 11 31 19 10 19 26 11 13 22 12 23 14 15 24 25 17 27 18 28 17 18 29 30 21 32 33 34 35 1.8028 1.7947 1.478 1.478 1.7961 1.8015 1.405 1.4194 0.9679 1.2214 1.464 1.3583 1.0126 1.5591 1.522 1.0932 1.5163 1.0988 1.4013 1.4009 1.0921 1.0933 1.3934 1.0859 1.3932 1.0838 1.396 1.3965 1.0841 1.0843 1.5453 1.0903 1.0903 1.0917 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 6 7 7 16 11 10 10 19 9 9 9 11 11 13 5 5 5 10 10 12 11 11 14 4 4 4 10 10 24 12 12 17 12 12 18 3 3 17 14 14 16 15 15 16 8 8 9 3 3 3 32 32 33 1 1 1 2 2 19 3 3 3 3 3 3 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 16 20 16 20 20 31 19 26 26 11 13 22 13 22 22 10 12 23 12 23 23 14 15 15 10 24 25 24 25 25 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 9 21 21 32 33 34 33 34 34 2 19 35 19 35 35 119.0377 108.0512 107.9882 108.0361 108.0468 104.7927 107.2166 122.6415 116.5519 119.6685 109.0598 109.6754 106.753 113.3993 108.7906 108.945 109.9836 108.2069 110.5522 112.1558 107.46 108.4825 120.0593 120.4968 119.4429 108.5834 108.315 108.1275 111.3482 110.7527 109.6194 120.6726 119.6978 119.6294 120.4852 119.45 120.055 119.2967 119.3592 121.3436 118.9309 120.7651 120.2954 119.1214 120.6415 120.2324 125.0854 121.6257 113.2889 108.9205 108.9154 106.5714 111.1023 110.607 110.5899 111.2362 108.6955 106.7049 109.7895 106.7703 113.6303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 7 7 20 20 6 6 6 7 7 7 16 16 16 31 31 31 19 19 19 26 26 26 10 10 26 26 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 5 5 10 10 23 23 11 11 15 15 11 11 14 14 12 12 27 27 12 12 28 28 3 3 18 18 3 3 17 17 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 11 11 11 10 10 10 10 10 10 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 10 12 23 11 13 22 11 13 22 8 21 8 21 5 12 23 5 12 23 5 12 23 4 24 25 4 24 25 4 24 25 14 15 14 15 14 15 17 27 17 27 18 28 18 28 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 1 2 35 1 2 35 -153.7073 26.06 -23.6903 156.077 91.3313 -88.9014 -175.5073 -54.1893 65.1402 54.5122 175.8302 -64.8403 -60.5019 60.816 -179.8544 57.1363 179.9594 -61.3731 118.535 -116.7313 1.1544 -73.7185 51.0151 168.9008 -6.1985 173.8539 -173.5776 6.4747 -56.5482 -177.0156 63.8477 -179.0717 60.4609 -58.6758 59.5356 -60.9318 179.9315 -64.9529 175.8799 53.6294 57.229 -61.9383 175.8112 178.535 59.3678 -62.8828 147.5723 -32.7864 -90.9358 88.7055 27.5985 -152.7602 179.0817 -0.7546 -0.5634 179.6002 -179.3452 1.796 0.2984 -178.5604 0.2876 179.2229 -179.8759 -0.9407 0.2333 -178.9756 179.0852 -0.1237 -179.979 1.0806 0.2584 -178.6819 179.7198 -1.068 -0.5177 178.6945 69.817 -52.0635 -171.5446 -110.2334 127.8862 8.4051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00088 0.00158 0.00196 0.00199 0.00224 0.00389 0.00432 0.00600 0.00691 0.01291 0.01721 0.01769 0.01859 0.01984 0.02143 0.02375 0.02559 0.02788 0.02821 0.03760 0.04056 0.04145 0.04248 0.04637 0.04954 0.05168 0.05384 0.05556 0.06639 0.07362 0.07638 0.08112 0.09467 0.10560 0.11213 0.11435 0.11775 0.11912 0.11948 0.12314 0.12513 0.12745 0.13375 0.13722 0.13845 0.15838 0.15919 0.16371 0.17016 0.17151 0.17344 0.17541 0.18115 0.18754 0.19002 0.19072 0.19386 0.19414 0.19830 0.20911 0.21495 0.22033 0.22584 0.23025 0.23690 0.24174 0.24872 0.25980 0.27610 0.29454 0.30121 0.30743 0.32218 0.33259 0.33726 0.34003 0.34509 0.35012 0.35193 0.35332 0.35453 0.35570 0.36153 0.36582 0.36740 0.36890 0.37457 0.38394 0.41914 0.42103 0.46363 0.46832 0.46876 0.47643 0.50985 0.52099 0.56134 0.56335 0.83570 Angle between quadratic step and forces= 75.17 degrees. 1 2 0.00000475 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.40677 3.39141 2.79303 2.79299 3.39408 3.40440 2.65511 2.68231 1.82898 2.30811 2.76651 2.56678 1.91357 2.94631 2.87613 2.06579 2.86536 2.07640 2.64802 2.64740 2.06376 2.06596 2.63321 2.05213 2.63285 2.04805 2.63803 2.63907 2.04866 2.04912 2.92016 2.06031 2.06043 2.06311 2.05475 2.07760 1.88585 1.88475 1.88559 1.88577 1.82898 1.87128 2.14050 2.03421 2.08861 1.90345 1.91420 1.86319 1.97919 1.89875 1.90145 1.91958 1.88857 1.92950 1.95749 1.87553 1.89338 2.09543 2.10307 2.08467 1.89514 1.89045 1.88718 1.94339 1.93300 1.91322 2.10613 2.08912 2.08793 2.10286 2.08480 2.09535 2.08212 2.08321 2.11785 2.07574 2.10775 2.09955 2.07906 2.10559 2.09845 2.18315 2.12277 1.97726 1.90102 1.90093 1.86002 1.93910 1.93046 1.93016 1.94144 1.89709 1.86235 1.91619 1.86349 1.98322 -2.68270 0.45483 -0.41347 2.72406 1.59403 -1.55162 -3.06318 -0.94578 1.13691 0.95142 3.06882 -1.13168 -1.05596 1.06144 -3.13905 0.99722 3.14088 -1.07116 2.06883 -2.03735 0.02015 -1.28663 0.89038 2.94788 -0.10818 3.03432 -3.02950 0.11301 -0.98695 -3.08951 1.11435 -3.12539 1.05524 -1.02409 1.03909 -1.06346 3.14040 -1.13364 3.06968 0.93601 0.99883 -1.08103 3.06848 3.11602 1.03616 -1.09751 2.57562 -0.57223 -1.58713 1.54820 0.48168 -2.66617 3.12557 -0.01317 -0.00983 3.13462 -3.13016 0.03135 0.00521 -3.11647 0.00502 3.12803 -3.13943 -0.01642 0.00407 -3.12371 3.12563 -0.00216 -3.14123 0.01886 0.00451 -3.11859 3.13670 -0.01864 -0.00904 3.11881 1.21854 -0.90868 -2.99402 -1.92394 2.23204 0.14670 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -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 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -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 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 3.40678 3.39141 2.79303 2.79299 3.39408 3.40440 2.65511 2.68231 1.82898 2.30811 2.76652 2.56678 1.91357 2.94631 2.87613 2.06579 2.86535 2.07640 2.64802 2.64740 2.06376 2.06596 2.63321 2.05213 2.63285 2.04805 2.63803 2.63907 2.04866 2.04912 2.92016 2.06031 2.06043 2.06311 2.05475 2.07760 1.88585 1.88475 1.88559 1.88577 1.82898 1.87128 2.14050 2.03421 2.08861 1.90345 1.91420 1.86319 1.97919 1.89875 1.90145 1.91958 1.88857 1.92950 1.95749 1.87553 1.89338 2.09543 2.10307 2.08467 1.89514 1.89045 1.88718 1.94339 1.93300 1.91322 2.10613 2.08912 2.08793 2.10286 2.08480 2.09535 2.08212 2.08321 2.11785 2.07574 2.10775 2.09955 2.07906 2.10559 2.09845 2.18315 2.12277 1.97726 1.90102 1.90093 1.86002 1.93910 1.93046 1.93016 1.94144 1.89709 1.86235 1.91619 1.86349 1.98322 -2.68269 0.45484 -0.41347 2.72406 1.59404 -1.55162 -3.06317 -0.94577 1.13692 0.95143 3.06882 -1.13167 -1.05595 1.06145 -3.13904 0.99721 3.14088 -1.07117 2.06883 -2.03734 0.02015 -1.28663 0.89038 2.94787 -0.10819 3.03432 -3.02950 0.11301 -0.98695 -3.08951 1.11435 -3.12539 1.05524 -1.02409 1.03909 -1.06346 3.14040 -1.13364 3.06969 0.93601 0.99884 -1.08102 3.06849 3.11603 1.03617 -1.09751 2.57562 -0.57224 -1.58713 1.54820 0.48168 -2.66617 3.12557 -0.01317 -0.00983 3.13462 -3.13016 0.03135 0.00521 -3.11647 0.00502 3.12803 -3.13943 -0.01642 0.00407 -3.12371 3.12563 -0.00216 -3.14123 0.01886 0.00451 -3.11859 3.13670 -0.01864 -0.00904 3.11881 1.21854 -0.90867 -2.99401 -1.92393 2.23204 0.14670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000021 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.173246e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 4 5 5 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 6 7 16 20 13 11 31 19 10 19 26 11 13 22 12 23 14 15 24 25 17 27 18 28 17 18 29 30 21 32 33 34 35 1.8028 1.7947 1.478 1.478 1.7961 1.8015 1.405 1.4194 0.9679 1.2214 1.464 1.3583 1.0126 1.5591 1.522 1.0932 1.5163 1.0988 1.4013 1.4009 1.0921 1.0933 1.3934 1.0859 1.3932 1.0838 1.396 1.3965 1.0841 1.0843 1.5453 1.0903 1.0903 1.0917 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 6 7 7 16 11 10 10 19 9 9 9 11 11 13 5 5 5 10 10 12 11 11 14 4 4 4 10 10 24 12 12 17 12 12 18 3 3 17 14 14 16 15 15 16 8 8 9 3 3 3 32 32 33 1 1 1 2 2 19 3 3 3 3 3 3 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 16 20 16 20 20 31 19 26 26 11 13 22 13 22 22 10 12 23 12 23 23 14 15 15 10 24 25 24 25 25 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 9 21 21 32 33 34 33 34 34 2 19 35 19 35 35 119.0377 108.0512 107.9882 108.0361 108.0468 104.7927 107.2166 122.6415 116.5519 119.6685 109.0598 109.6754 106.753 113.3993 108.7906 108.945 109.9836 108.2069 110.5522 112.1558 107.46 108.4825 120.0593 120.4968 119.4429 108.5834 108.315 108.1275 111.3482 110.7527 109.6194 120.6726 119.6978 119.6294 120.4852 119.45 120.055 119.2967 119.3592 121.3436 118.9309 120.7651 120.2954 119.1214 120.6415 120.2324 125.0854 121.6257 113.2889 108.9205 108.9154 106.5714 111.1023 110.607 110.5899 111.2362 108.6955 106.7049 109.7895 106.7703 113.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 7 7 20 20 6 6 6 7 7 7 16 16 16 31 31 31 19 19 19 26 26 26 10 10 26 26 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 5 5 10 10 23 23 11 11 15 15 11 11 14 14 12 12 27 27 12 12 28 28 3 3 18 18 3 3 17 17 8 8 8 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 11 11 11 10 10 10 10 10 10 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 10 12 23 11 13 22 11 13 22 8 21 8 21 5 12 23 5 12 23 5 12 23 4 24 25 4 24 25 4 24 25 14 15 14 15 14 15 17 27 17 27 18 28 18 28 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 1 2 35 1 2 -153.7073 26.06 -23.6903 156.077 91.3313 -88.9014 -175.5073 -54.1893 65.1402 54.5122 175.8302 -64.8403 -60.5019 60.816 -179.8544 57.1363 179.9594 -61.3731 118.535 -116.7313 1.1544 -73.7185 51.0151 168.9008 -6.1985 173.8539 -173.5776 6.4747 -56.5482 -177.0156 63.8477 -179.0717 60.4609 -58.6758 59.5356 -60.9318 179.9315 -64.9529 175.8799 53.6294 57.229 -61.9383 175.8112 178.535 59.3678 -62.8828 147.5723 -32.7864 -90.9358 88.7055 27.5985 -152.7602 179.0817 -0.7546 -0.5634 179.6002 -179.3452 1.796 0.2984 -178.5604 0.2876 179.2229 -179.8759 -0.9407 0.2333 -178.9756 179.0852 -0.1237 -179.979 1.0806 0.2584 -178.6819 179.7198 -1.068 -0.5177 178.6945 69.817 -52.0635 -171.5446 -110.2334 127.8862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 35 35 35 1.00e+00 60 F 0.000000 2.968944 0.000000 11.549428 11.447976 0.000000 5.603661 6.509558 7.238827 0.000000 6.152466 5.082255 6.686782 4.200314 0.000000 12.182033 11.791373 1.478010 8.286074 7.014006 0.000000 12.302184 12.273585 1.477988 7.515776 7.417576 2.547467 0.000000 3.226417 3.094612 8.947166 4.863403 3.714746 9.352616 9.904613 0.000000 3.608710 3.772442 8.248609 2.860781 2.832143 8.900772 8.915227 2.289963 0.000000 4.824799 5.055932 6.825914 2.377707 2.440946 7.528214 7.523220 2.862030 1.463977 0.000000 6.058484 5.669189 6.095881 2.908721 1.419415 6.706469 6.703839 3.912826 2.462685 1.559121 0.000000 7.341926 7.057301 4.579703 3.538018 2.378818 5.230551 5.230727 4.951258 3.817705 2.552071 1.516281 0.000000 5.224347 6.148790 6.756459 1.405024 3.804197 7.707056 7.288866 3.936177 2.441323 1.521984 2.575281 3.077558 0.000000 8.156902 8.164646 4.056774 3.424672 3.624090 5.023433 4.367608 6.084524 4.665924 3.389360 2.528081 1.401270 3.309957 0.000000 7.957505 7.449164 4.058974 4.806690 2.769727 4.376881 5.032339 5.161681 4.621410 3.374770 2.533337 1.400943 4.080819 2.419947 0.000000 9.860889 9.705661 1.796069 5.636174 4.939071 2.656225 2.655957 7.299780 6.486906 5.087529 4.299841 2.783638 5.145208 2.402592 2.405254 0.000000 9.395255 9.432421 2.761962 4.622756 4.752951 3.892485 2.991379 7.176342 5.965482 4.607627 3.814450 2.428449 4.414517 1.393435 2.800855 1.395985 0.000000 9.222967 8.816413 2.763279 5.728865 4.132086 3.003239 3.901004 6.408699 5.930697 4.597197 3.816309 2.425732 5.023187 2.796635 1.393242 1.396537 2.434600 0.000000 2.724677 2.736155 9.113232 4.115419 3.479633 9.639210 9.919374 1.221400 1.358282 2.476543 3.522952 4.804201 3.489349 5.813364 5.325411 7.385369 7.043209 6.644264 0.000000 11.585116 11.853696 1.801533 7.494542 7.503690 2.659816 2.660774 9.080188 8.590871 7.128230 6.776040 5.329917 6.830685 4.833400 4.814874 2.850206 3.640494 3.616920 9.358705 0.000000 1.802787 1.794657 10.572101 4.945155 4.607426 11.114703 11.308719 2.420559 2.427452 3.824280 4.742865 6.148144 4.638527 7.080771 6.765696 8.818809 8.378816 8.113075 1.545283 10.857556 0.000000 4.911316 5.094736 6.693932 3.316585 2.681978 7.272480 7.577690 2.392518 2.064182 1.093169 2.173448 2.792234 2.142844 3.810275 3.160353 5.030437 4.831274 4.335008 2.513678 6.850197 4.036066 0.000000 6.252988 5.924740 6.529179 2.547180 2.077766 7.246481 6.914624 4.600899 2.708664 2.160139 1.098783 2.136063 2.782742 2.627488 3.378411 4.764236 4.002997 4.532472 3.949340 7.310133 4.914479 3.059555 0.000000 6.208938 7.085368 5.827409 2.032516 4.152573 6.851983 6.363769 4.633296 3.398808 2.172389 2.856200 2.777377 1.092096 2.754312 3.666834 4.321861 3.618711 4.359406 4.387220 5.791804 5.648055 2.491000 3.175945 0.000000 4.625849 6.040576 7.571530 2.031045 4.600653 8.525364 8.149402 3.788021 2.654225 2.165832 3.521940 4.091496 1.093261 4.355611 4.955392 6.035528 5.370492 5.872303 3.393912 7.440168 4.414925 2.505498 3.762205 1.785967 0.000000 3.670903 3.993765 8.714676 2.573959 3.343508 9.453614 9.237608 3.175290 1.012616 2.119894 2.850963 4.253508 2.672326 4.889622 5.253996 6.947127 6.248696 6.539386 2.057167 9.119537 2.531835 2.959345 2.689085 3.712780 2.887611 0.000000 7.971596 8.157429 4.910671 2.785337 3.974277 5.979691 4.980676 6.297102 4.557435 3.457362 2.723927 2.156522 3.104175 1.085938 3.403787 3.388154 2.148748 3.882565 5.829000 5.621538 6.945579 4.131952 2.409681 2.717106 4.144538 4.559409 0.000000 7.609879 6.833326 4.914537 5.289572 2.458408 4.995458 5.990756 4.612088 4.477317 3.434867 2.727751 2.151793 4.449845 3.400047 1.083779 3.390970 3.884490 2.151319 4.934796 5.599353 6.364751 3.011543 3.710569 4.224448 5.212800 5.229512 4.296048 0.000000 10.118828 10.309894 2.891374 5.005173 5.709593 4.208837 2.598393 8.092133 6.740926 5.418674 4.686221 3.414106 4.994181 2.159254 3.884828 2.156606 1.084106 3.414139 7.886402 3.690162 9.168016 5.730105 4.697957 4.159529 5.907609 6.915784 2.484928 4.968390 0.000000 9.835661 9.297354 2.892305 6.730978 4.780867 2.619935 4.222318 6.859937 6.687488 5.403922 4.689865 3.411419 5.925115 3.880821 2.157981 2.156635 3.413846 1.084345 7.249590 3.647656 8.736350 4.979990 5.483744 5.268337 6.699578 7.376726 4.966727 2.488689 4.304526 0.000000 5.481433 4.221000 7.632748 4.263253 0.967855 7.981374 8.332569 3.340154 2.404937 2.557998 1.940290 3.216116 3.975075 4.375353 3.710138 5.870702 5.594276 5.085664 2.917443 8.406048 3.829981 2.904827 2.318770 4.545874 4.639175 2.827656 4.551980 3.333780 6.506421 5.722126 0.000000 11.204581 11.705653 2.389141 6.892407 7.496428 3.570801 2.860620 8.925128 8.276688 6.819932 6.591969 5.214906 6.305033 4.536221 4.968630 3.024338 3.401500 3.964733 9.113063 1.090271 10.572342 6.635656 7.037136 5.227859 6.865879 8.731769 5.168818 5.839174 3.276252 4.249806 8.350010 0.000000 11.116641 11.354969 2.389115 7.494225 7.220824 2.857068 3.571696 8.499395 8.270446 6.828639 6.597957 5.218665 6.651750 4.995876 4.513124 3.027111 3.996312 3.371320 8.903217 1.090332 10.430921 6.395138 7.272786 5.651681 7.186092 8.898039 5.872349 5.139725 4.299853 3.215403 8.108151 1.798194 0.000000 12.657530 12.927083 2.357829 8.535630 8.542545 2.904460 2.903164 10.140517 9.682597 8.219955 7.844129 6.380933 7.900712 5.841465 5.827182 3.789106 4.579642 4.562342 10.442783 1.091750 11.945334 7.932085 8.357552 6.850712 8.491165 10.206759 6.598794 6.582081 4.487503 4.454847 9.457326 1.794012 1.793876 0.000000 2.357799 2.351414 10.740456 4.674193 4.706326 11.353947 11.350797 3.316043 2.535934 3.997630 4.743630 6.220171 4.686096 7.021926 7.014854 8.960902 8.377482 8.371528 2.217467 11.125849 1.087325 4.473829 4.667219 5.750285 4.560775 2.204916 6.740251 6.726635 9.093258 9.084714 3.874619 10.790254 10.797251 12.217573 0.000000 0.6570901 0.0757285 0.0729963 1 -2239.75240756 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.81D-14 1.00D-09 XBig12= 1.96D+02 7.23D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.81D-14 1.00D-09 XBig12= 2.88D+01 1.18D+00. 105 vectors produced by pass 2 Test12= 2.81D-14 1.00D-09 XBig12= 4.32D-01 6.81D-02. 105 vectors produced by pass 3 Test12= 2.81D-14 1.00D-09 XBig12= 2.06D-03 5.49D-03. 105 vectors produced by pass 4 Test12= 2.81D-14 1.00D-09 XBig12= 3.66D-06 2.07D-04. 93 vectors produced by pass 5 Test12= 2.81D-14 1.00D-09 XBig12= 4.91D-09 6.48D-06. 27 vectors produced by pass 6 Test12= 2.81D-14 1.00D-09 XBig12= 4.36D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.81D-14 1.00D-09 XBig12= 3.93D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 648 with 108 vectors. Isotropic polarizability for W= 0.000000 232.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15886S 2021-09-22T16:18:51.000 -19.14695 -19.14681 -19.14524 -14.39202 -10.32706 -10.32625 -10.27086 -10.25980 -10.24810 -10.23251 -10.22310 -10.21953 -10.21750 -10.21704 -10.21003 -10.20775 -9.48303 -9.48246 -8.13089 -7.24742 -7.24686 -7.23706 -7.23661 -7.23651 -7.23602 -6.09534 -6.09456 -6.09389 -1.19337 -1.10274 -1.06725 -1.03766 -0.99932 -0.95367 -0.91287 -0.88220 -0.83704 -0.81403 -0.78825 -0.76776 -0.76437 -0.70541 -0.70150 -0.65313 -0.63250 -0.62013 -0.61285 -0.58402 -0.55015 -0.53591 -0.53225 -0.51979 -0.50208 -0.49284 -0.48721 -0.48053 -0.47764 -0.47463 -0.47041 -0.45851 -0.45612 -0.45293 -0.44352 -0.43746 -0.43124 -0.42838 -0.41646 -0.40356 -0.39208 -0.38210 -0.36647 -0.36115 -0.35446 -0.34699 -0.34463 -0.33693 -0.33338 -0.32380 -0.32208 -0.31929 -0.30503 -0.29763 -0.29591 -0.28631 -0.28428 -0.27229 -0.26291 -0.04590 -0.03645 -0.02394 -0.02170 0.06202 0.06532 0.06901 0.07325 0.08419 0.09212 0.09328 0.09733 0.11196 0.11614 0.13069 0.13256 0.13762 0.14404 0.14835 0.15124 0.15900 0.16575 0.16986 0.17778 0.18533 0.19582 0.21540 0.21900 0.22918 0.24665 0.25165 0.28697 0.29242 0.30790 0.30977 0.33733 0.34432 0.34946 0.35973 0.36491 0.37557 0.41011 0.41661 0.41827 0.43425 0.43832 0.44339 0.46447 0.47502 0.49706 0.50411 0.50484 0.50733 0.51228 0.52245 0.53106 0.53773 0.54134 0.54697 0.54909 0.55874 0.56773 0.57533 0.57622 0.58516 0.58813 0.59936 0.61237 0.61953 0.63035 0.64092 0.65133 0.67063 0.68231 0.68765 0.68841 0.71278 0.73367 0.74548 0.75644 0.75995 0.77256 0.77856 0.78394 0.78939 0.79835 0.80294 0.81302 0.81797 0.82037 0.82341 0.83258 0.84275 0.84468 0.84874 0.85338 0.85856 0.86143 0.86474 0.86710 0.87644 0.88676 0.89197 0.90680 0.91235 0.91735 0.92995 0.93480 0.94542 0.96379 0.96567 0.98000 0.98217 1.00069 1.01000 1.01763 1.03658 1.04595 1.05489 1.05559 1.06207 1.07394 1.08014 1.10441 1.12090 1.12880 1.14578 1.15413 1.16903 1.17594 1.18299 1.18481 1.21965 1.22632 1.23460 1.26397 1.29012 1.30047 1.30415 1.31011 1.32478 1.34227 1.35494 1.36712 1.38365 1.39224 1.39527 1.39956 1.40747 1.43208 1.43608 1.45872 1.46467 1.49109 1.50573 1.52243 1.55676 1.57879 1.60639 1.61231 1.63103 1.64462 1.68793 1.69326 1.70144 1.72180 1.74371 1.76084 1.76971 1.77451 1.77750 1.79724 1.79790 1.80255 1.80762 1.82802 1.82958 1.83810 1.85650 1.86584 1.88540 1.89453 1.90826 1.91909 1.92781 1.93211 1.93786 1.95590 1.96149 1.97239 1.97590 1.99143 1.99888 2.00512 2.01817 2.02568 2.03425 2.04069 2.05374 2.06174 2.07309 2.08025 2.08267 2.08848 2.10072 2.10203 2.10744 2.12183 2.14617 2.15793 2.19112 2.20246 2.22223 2.23594 2.26169 2.27676 2.28190 2.29041 2.31324 2.32874 2.34656 2.35194 2.36495 2.36530 2.38541 2.40139 2.40991 2.43148 2.44757 2.45894 2.48107 2.48545 2.50789 2.53975 2.55224 2.56077 2.57974 2.58488 2.58664 2.59707 2.61240 2.63175 2.63425 2.65615 2.66069 2.68803 2.69711 2.70991 2.71950 2.75100 2.76879 2.77971 2.80214 2.80731 2.81597 2.82355 2.83453 2.84734 2.86214 2.89337 2.90208 2.93522 2.95239 2.98869 3.03053 3.05182 3.06899 3.08858 3.16149 3.18269 3.24160 3.27266 3.27699 3.30708 3.32284 3.35261 3.39540 3.39567 3.41709 3.47844 3.49550 3.50470 3.52591 3.77313 3.87240 3.88215 4.00062 4.03269 4.04656 4.12676 4.14675 4.15714 4.17834 4.21964 4.25369 4.26533 4.32181 4.37668 4.42465 4.44321 4.49760 4.56367 4.57616 4.74791 4.80634 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 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl S F O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.008309 -0.004926 1.084793 -0.332415 -0.569844 -0.577863 -0.577573 -0.513117 -0.529149 0.004609 0.131189 0.084915 0.123078 -0.121330 -0.104420 -0.189632 -0.082907 -0.083846 0.623982 -0.497219 -0.354635 0.155192 0.116234 0.131728 0.132751 0.307481 0.123339 0.126381 0.139412 0.138499 0.334189 0.182050 0.182165 0.189304 0.235893 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S F O O O O N C C C C C C C C C C C C -0.008309 -0.004926 1.084793 -0.332415 -0.235655 -0.577863 -0.577573 -0.513117 -0.221668 0.159801 0.247424 0.084915 0.387557 0.002009 0.021961 -0.189632 0.056505 0.054653 0.623982 0.056300 -0.118741 0.00000 298.370 16.180 219.297 -11.537 22.143 179.935 305.279 15.404 277.369 -8.454 43.607 227.014 -7.9799 -1.1003 -0.0027 -0.0026 -0.0017 4.1822 13.6572 21.7802 24.1197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4215 21.7596 24.0057 29.4794 37.8711 53.7242 58.1280 77.6542 114.1206 131.2050 142.8588 158.1062 186.1972 201.9019 216.7197 230.4293 243.0161 267.6900 280.2005 297.4936 305.1942 323.3864 338.8704 375.4541 412.3925 416.4037 425.3282 435.1598 484.7677 504.2760 535.5369 550.5290 561.3368 642.3026 650.8993 659.9523 687.0941 716.3084 730.0830 753.6876 761.0022 801.4948 838.7799 857.6081 861.8748 910.2476 924.5929 981.9117 983.2274 984.0873 988.2889 993.9624 1030.1509 1065.5050 1079.7450 1092.3357 1099.5796 1125.6894 1137.3619 1145.3529 1191.8693 1201.4609 1208.8694 1245.1973 1248.2355 1265.4031 1269.3177 1297.2839 1326.9377 1334.7955 1358.5525 1361.6308 1362.6474 1380.0570 1422.4792 1431.0168 1453.4681 1456.8768 1458.8483 1515.4137 1532.8349 1551.0187 1626.2630 1651.4068 1780.3181 3025.4122 3077.5120 3083.3384 3117.6393 3143.5920 3173.3415 3183.6929 3193.1929 3198.6999 3217.0566 3225.5809 3230.3948 3608.0105 3799.7618 12.6763 7.9703 7.9386 10.0720 8.2064 4.3420 9.1532 7.4715 7.1935 7.5886 7.0139 5.9840 7.2085 1.1816 5.3558 4.8496 6.8545 6.2627 8.9302 2.6226 3.6408 2.8171 2.7180 3.3687 5.8148 3.0079 5.7543 3.9135 5.4300 4.7118 5.7713 1.4953 2.7662 7.0500 4.8401 5.6620 5.5508 6.3008 4.1697 5.3546 5.8375 7.6981 3.2349 1.6509 1.3235 2.9812 2.5890 1.4325 2.9734 1.4062 1.3577 1.3541 3.7752 5.0557 4.7410 5.1457 3.0753 4.6273 1.6972 1.9744 1.7936 1.3510 1.4464 1.1477 1.3103 1.1657 10.2781 1.3056 1.3423 1.3520 3.9193 1.2053 1.9203 1.2905 1.4085 1.8653 1.0690 1.0532 1.7708 1.0863 2.3071 1.7961 6.6969 5.6930 10.0605 1.0841 1.0292 1.0584 1.0850 1.1102 1.0891 1.1069 1.1087 1.0899 1.0886 1.0933 1.0945 1.0783 1.0657 0.0013 0.0022 0.0027 0.0052 0.0069 0.0074 0.0182 0.0265 0.0552 0.0770 0.0843 0.0881 0.1472 0.0284 0.1482 0.1517 0.2385 0.2644 0.4131 0.1368 0.1998 0.1736 0.1839 0.2798 0.5827 0.3073 0.6133 0.4366 0.7518 0.7060 0.9752 0.2670 0.5136 1.7136 1.2082 1.4529 1.5440 1.9048 1.3095 1.7921 1.9918 2.9136 1.3409 0.7154 0.5792 1.4553 1.3040 0.8138 1.6936 0.8023 0.7813 0.7882 2.3604 3.3818 3.2566 3.6175 2.1907 3.4547 1.2935 1.5260 1.5011 1.1490 1.2454 1.0484 1.2029 1.0998 9.7567 1.2946 1.3925 1.4193 4.2620 1.3167 2.1008 1.4481 1.6791 2.2506 1.3306 1.3171 2.2204 1.4699 3.1938 2.5458 10.4354 9.1475 18.7874 5.8463 5.7429 5.9282 6.2133 6.4642 6.4617 6.6105 6.6605 6.5705 6.6378 6.7018 6.7296 8.2704 9.0656 3.0219 1.9267 5.4071 1.5967 2.4554 2.7257 1.9049 1.7966 6.4431 2.8997 9.0828 10.3489 5.0582 0.2182 4.6229 10.6196 2.9501 13.1736 10.8472 68.8617 4.5562 92.0128 47.4502 58.8095 7.5988 0.5292 5.2229 9.0738 48.6870 28.8890 117.8367 129.0433 119.2502 0.4658 3.6207 130.1487 11.2948 23.3803 82.6882 77.0942 68.4295 82.5378 12.9797 37.4129 2.8610 5.1306 13.9449 35.1643 13.8661 28.4039 29.5455 0.8392 21.3747 82.6059 109.0296 108.6902 47.3972 310.6178 10.3120 15.8402 67.0281 92.9434 56.1689 50.6998 8.6203 52.3720 277.6077 19.1397 22.9808 1.2816 13.2711 13.3289 70.9356 11.6205 49.1441 25.5449 13.4404 4.4359 17.6180 12.2717 10.6763 386.6114 1.4251 18.4255 389.6598 47.1891 0.0155 30.7428 8.5975 37.7993 3.7684 0.1754 0.1899 5.8689 0.0273 2.0993 2.4147 82.3905 62.9240 0.12 0.24 0.24 -0.20 0.01 -0.23 0.02 0.06 0.01 -0.02 -0.06 -0.17 0.07 -0.05 0.10 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