Gaussian 09 GINC-KIMIK6011 EGARCIA opt freq EM64L-G09RevD.01 19-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(maxstep=17) freq=noraman b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 236.04309999999998 1 1 AuxInfo=1/0/N:14,17,4,21,23,3,8,26,13,1,2,11,7,25/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3/rA:28nC3C3C3C3HHC3CHHCHC3C3HHCHHHC3HC3HBrCHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s13;s17;s17;s17;s3s4;s21;s1s4;s23;;s7s25;s26;s26;/rC:.452,-2.1242,-.6435;-.623,-1.4541,-.0297;-1.6277,-2.198,.6051;-.4905,-4.2528,-.0214;-2.4472,-1.6962,1.1115;-.4436,-5.3385,-.0105;-.4373,.0074,-.1657;1.4166,-1.1437,-1.264;1.3039,-1.133,-2.3565;2.4619,-1.3946,-1.0539;.9956,.2336,-.6551;1.0096,1.0073,-1.4299;1.9708,.6563,.4408;2.9701,1.5213,.2412;3.6203,1.8301,1.0563;3.1802,1.9389,-.7392;1.69,.0494,1.7937;1.8074,-1.0423,1.7535;2.3615,.4393,2.565;.656,.2403,2.1111;-1.5578,-3.5925,.6011;-2.3334,-4.1696,1.0983;.522,-3.5154,-.6441;1.3583,-4.0224,-1.1199;-.8931,2.8624,-.1618;-1.4851,1.0651,.0977;-1.8025,.9191,1.1091;-2.2493,.7235,-.5688; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-103726.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt=(maxstep=17) freq=noraman b3lyp genecp scrf=(solvent=dichlorome 1/8=17,14=-1,18=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=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=17,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=17,14=-1,18=20,19=15,26=3/3(-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 opt freq 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 12 12 12 12 1 1 12 12 1 1 12 1 12 12 1 1 12 1 1 1 12 1 12 1 79 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 0 1 1 1 0 1 0 1 3 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 17 17 17 21 23 25 26 26 2 8 23 3 7 5 21 6 21 23 11 26 9 10 11 12 13 14 17 15 16 18 19 20 22 24 26 27 28 1.4076 1.509 1.393 1.4021 1.4795 1.0862 1.3962 1.0868 1.401 1.3987 1.531 1.512 1.0983 1.0954 1.5636 1.095 1.5266 1.3367 1.5091 1.0874 1.0862 1.0988 1.0945 1.0984 1.0871 1.0875 1.91 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 1 1 3 2 2 5 6 6 21 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 15 13 13 13 18 18 19 3 3 4 1 1 4 7 7 7 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 17 17 17 17 17 17 21 21 21 23 23 23 26 26 26 26 26 26 8 23 23 3 7 7 5 21 21 21 23 23 11 26 26 9 10 11 10 11 11 8 12 13 12 13 13 14 17 17 15 16 16 18 19 20 19 20 20 4 22 22 4 24 24 25 27 28 27 28 28 110.9871 120.9365 128.0704 119.4733 109.533 130.9743 120.4359 119.5247 120.0316 119.9497 119.9897 120.0569 107.0268 126.0192 126.9364 110.4801 112.4806 103.8926 106.9127 110.5566 112.5767 104.2594 110.0322 114.1583 110.086 110.5782 107.7022 123.3352 114.4178 122.2194 121.2579 121.8813 116.8565 110.2998 111.9885 111.3672 108.3119 106.4873 108.1777 120.6697 119.5524 119.7727 119.3317 120.2943 120.3734 114.8222 105.9465 99.3808 110.4132 115.9284 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 23 23 2 2 2 23 23 23 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 23 23 6 6 21 21 2 2 2 26 26 26 2 2 2 11 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 17 17 11 11 11 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 2 2 2 2 8 8 8 8 8 8 23 23 23 23 3 3 3 3 7 7 7 7 21 21 21 21 21 21 21 21 23 23 23 23 11 11 11 11 11 11 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 3 7 3 7 9 10 11 9 10 11 4 24 4 24 5 21 5 21 11 26 11 26 4 22 4 22 3 22 3 22 1 24 1 24 8 12 13 8 12 13 25 27 28 25 27 28 7 12 13 7 12 13 7 12 13 14 17 14 17 14 17 15 16 15 16 18 19 20 18 19 20 -179.9713 -1.398 0.8541 179.4274 -104.9358 135.6817 13.6515 74.1649 -45.2176 -167.2478 -0.1842 -179.8923 -179.2053 1.0866 177.9972 -0.9873 -0.2219 -179.2063 -11.9184 166.6392 166.4365 -15.0059 0.47 179.6368 -178.5186 0.6482 179.5075 0.3426 0.2028 -178.9622 -179.6497 0.0582 -0.3452 179.3627 19.6675 137.6906 -101.0939 -158.873 -40.8499 80.3656 179.3976 57.2681 -56.2212 -2.328 -124.4574 122.0533 -19.854 -137.8401 103.2708 98.6807 -19.3055 -138.1945 -141.8204 100.1934 -18.6956 -144.1858 33.9379 98.6362 -83.2401 -21.6888 156.4349 177.4599 -3.3218 -0.5206 178.6977 63.8375 -175.456 -54.1742 -118.0154 2.6911 123.9729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.70e-01 1.00e-07 1.00e-06 161 168 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 22 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00259 0.00395 0.00737 0.01281 0.01526 0.01552 0.01918 0.01993 0.02075 0.02105 0.02111 0.02116 0.02160 0.02230 0.02985 0.03485 0.04013 0.04834 0.05065 0.05734 0.06274 0.06644 0.07076 0.07142 0.07884 0.08375 0.09177 0.13848 0.14523 0.15702 0.15893 0.15992 0.16002 0.16014 0.16024 0.16080 0.16107 0.16457 0.16824 0.18023 0.20171 0.21613 0.22030 0.22814 0.23839 0.24627 0.24826 0.25466 0.26397 0.28214 0.30218 0.30557 0.31071 0.32236 0.33791 0.33853 0.33964 0.34155 0.34292 0.34380 0.35093 0.35114 0.35155 0.35193 0.35260 0.35323 0.36821 0.37247 0.38541 0.40400 0.41874 0.43953 0.44952 0.45618 0.46928 0.50826 0.58256 -5.27702920e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.71110 2.82791 2.62201 2.69279 2.63150 2.04963 2.60101 2.05224 2.68134 2.64150 2.84023 2.79665 2.07282 2.06806 2.93394 2.07326 2.89981 2.52523 2.85179 2.05351 2.05330 2.07249 2.06531 2.07548 2.04908 2.04971 3.77925 2.05928 2.05608 1.92839 2.08946 2.26524 2.11958 1.90084 2.26276 2.10989 2.05682 2.11647 2.06748 2.07602 2.13968 1.94785 2.20880 2.12653 1.92595 1.95328 1.82453 1.85490 1.93388 1.97297 1.81879 1.87910 1.93493 1.93597 2.01510 1.87616 2.09012 2.04100 2.15187 2.11193 2.13339 2.03782 1.95242 1.93566 1.94507 1.88310 1.86060 1.88348 2.09920 2.10246 2.08153 2.06160 2.11557 2.10601 1.83467 1.95614 1.99388 1.85546 1.86299 1.94876 3.12026 -0.02361 -0.00788 3.13144 -2.01027 2.21120 0.06975 1.11612 -0.94560 -3.08705 0.00203 -3.14018 -3.12316 0.01782 -3.13369 0.00741 0.01069 -3.13139 -0.03623 3.10469 3.10284 -0.03942 -0.00134 3.13903 3.13976 -0.00305 3.13789 -0.00250 -0.00448 3.13832 -3.13832 0.00389 0.00406 -3.13692 0.07757 2.13453 -2.10096 -3.06339 -1.00643 1.04127 -1.65098 2.62409 0.38534 1.48988 -0.51824 -2.75699 -0.08537 -2.10278 2.04098 1.98929 -0.02813 -2.16755 -2.21394 2.05183 -0.08759 -2.05330 1.06732 2.16712 -0.99544 -0.00381 3.11682 -3.13959 -0.00918 0.02436 -3.12841 0.98778 3.09106 -1.09332 -2.17559 -0.07230 2.02650 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 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 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 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 0.00000 0.00009 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00005 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00003 0.00008 -0.00004 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00007 0.00007 0.00007 0.00003 0.00011 0.00010 0.00007 0.00000 0.00000 -0.00004 -0.00003 0.00002 0.00003 0.00008 0.00009 0.00003 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00013 0.00023 0.00011 0.00013 0.00023 0.00011 -0.00002 -0.00001 0.00004 -0.00004 -0.00003 0.00002 -0.00004 -0.00004 0.00002 0.00007 0.00007 0.00003 0.00004 0.00006 0.00007 -0.00002 0.00002 -0.00002 0.00002 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00008 0.00006 -0.00002 0.00011 0.00010 0.00010 0.00004 0.00003 0.00003 -0.00004 -0.00007 0.00004 0.00001 -0.00002 -0.00004 0.00008 0.00005 0.00002 0.00006 -0.00006 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00004 0.00000 0.00003 0.00004 0.00006 0.00004 0.00000 0.00002 0.00000 -0.00018 -0.00019 -0.00023 -0.00014 -0.00014 -0.00018 -0.00008 -0.00012 -0.00013 -0.00009 -0.00012 -0.00013 -0.00008 -0.00012 -0.00013 0.00004 0.00003 0.00006 0.00005 0.00005 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00015 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00013 0.00005 0.00006 -0.00003 -0.00001 0.00004 0.00001 -0.00012 0.00004 -0.00009 0.00018 0.00017 0.00014 0.00014 0.00013 0.00010 -0.00004 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00015 0.00014 0.00005 0.00009 -0.00009 -0.00005 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00005 0.00001 0.00003 0.00003 0.00005 0.00002 0.00000 0.00001 -0.00002 -0.00005 0.00004 -0.00012 -0.00001 0.00009 -0.00007 -0.00010 -0.00012 -0.00008 -0.00012 -0.00015 -0.00011 -0.00013 -0.00015 -0.00011 0.00011 0.00010 0.00010 0.00009 0.00011 0.00010 -0.00002 0.00000 -0.00001 0.00001 -0.00012 -0.00013 -0.00015 -0.00013 -0.00014 -0.00016 2.71106 2.82792 2.62202 2.69277 2.63152 2.04963 2.60102 2.05224 2.68134 2.64149 2.84019 2.79660 2.07282 2.06805 2.93394 2.07326 2.89982 2.52523 2.85180 2.05351 2.05329 2.07248 2.06531 2.07548 2.04908 2.04971 3.77940 2.05928 2.05606 1.92840 2.08946 2.26523 2.11959 1.90082 2.26277 2.10992 2.05681 2.11646 2.06749 2.07603 2.13967 1.94787 2.20880 2.12652 1.92595 1.95329 1.82452 1.85490 1.93385 1.97299 1.81879 1.87911 1.93493 1.93597 2.01511 1.87612 2.09012 2.04100 2.15187 2.11191 2.13338 2.03784 1.95241 1.93567 1.94508 1.88309 1.86061 1.88346 2.09920 2.10245 2.08154 2.06160 2.11556 2.10602 1.83454 1.95619 1.99394 1.85543 1.86297 1.94880 3.12026 -0.02373 -0.00784 3.13136 -2.01009 2.21137 0.06989 1.11626 -0.94547 -3.08695 0.00199 -3.14024 -3.12315 0.01780 -3.13369 0.00740 0.01084 -3.13124 -0.03618 3.10478 3.10275 -0.03947 -0.00136 3.13902 3.13973 -0.00307 3.13790 -0.00250 -0.00446 3.13833 -3.13829 0.00394 0.00407 -3.13689 0.07761 2.13458 -2.10094 -3.06339 -1.00641 1.04125 -1.65103 2.62413 0.38522 1.48987 -0.51815 -2.75706 -0.08547 -2.10290 2.04090 1.98916 -0.02827 -2.16765 -2.21407 2.05168 -0.08770 -2.05319 1.06742 2.16722 -0.99535 -0.00370 3.11692 -3.13961 -0.00918 0.02435 -3.12840 0.98765 3.09093 -1.09346 -2.17572 -0.07245 2.02634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000425 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.992001e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 17 17 17 21 23 25 26 26 2 8 23 3 7 5 21 6 21 23 11 26 9 10 11 12 13 14 17 15 16 18 19 20 22 24 26 27 28 1.4346 1.4965 1.3875 1.425 1.3925 1.0846 1.3764 1.086 1.4189 1.3978 1.503 1.4799 1.0969 1.0944 1.5526 1.0971 1.5345 1.3363 1.5091 1.0867 1.0866 1.0967 1.0929 1.0983 1.0843 1.0847 1.9999 1.0897 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 5 6 6 21 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 15 13 13 13 18 18 19 3 3 4 1 1 4 7 7 7 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 17 17 17 17 17 17 21 21 21 23 23 23 26 26 26 26 26 26 8 23 23 3 7 7 5 21 21 21 23 23 11 26 26 9 10 11 10 11 11 8 12 13 12 13 13 14 17 17 15 16 16 18 19 20 19 20 20 4 22 22 4 24 24 25 27 28 27 28 28 110.4885 119.7171 129.7889 121.4432 108.91 129.6466 120.888 117.8469 121.2651 118.458 118.9474 122.5946 111.6038 126.555 121.8412 110.3486 111.9146 104.5377 106.2779 110.8031 113.0426 104.2089 107.6642 110.8631 110.9227 115.4566 107.4962 119.7548 116.9407 123.2928 121.0047 122.2342 116.7582 111.8657 110.9053 111.4442 107.8935 106.6042 107.9156 120.275 120.4619 119.263 118.1212 121.2135 120.6653 105.1191 112.0786 114.2409 106.3101 106.7412 111.6557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 23 23 2 2 2 23 23 23 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 23 23 6 6 21 21 2 2 2 26 26 26 2 2 2 11 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 17 17 11 11 11 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 2 2 2 8 8 8 8 8 8 23 23 23 23 3 3 3 3 7 7 7 7 21 21 21 21 21 21 21 21 23 23 23 23 11 11 11 11 11 11 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 3 7 3 7 9 10 11 9 10 11 4 24 4 24 5 21 5 21 11 26 11 26 4 22 4 22 3 22 3 22 1 24 1 24 8 12 13 8 12 13 25 27 28 25 27 28 7 12 13 7 12 13 7 12 13 14 17 14 17 14 17 15 16 15 16 18 19 20 18 19 178.7777 -1.3526 -0.4514 179.4183 -115.18 126.6923 3.9964 63.9487 -54.179 -176.8749 0.1165 -179.9188 -178.9437 1.021 -179.5474 0.4248 0.6126 -179.4152 -2.0759 177.8856 177.7798 -2.2587 -0.077 179.8533 179.8952 -0.1745 179.7881 -0.143 -0.2566 179.8122 -179.8122 0.2229 0.2327 -179.7322 4.4445 122.2997 -120.3759 -175.5192 -57.6639 59.6605 -94.5941 150.3491 22.0781 85.3638 -29.693 -157.964 -4.8913 -120.4804 116.9397 113.9777 -1.6115 -124.1914 -126.8496 117.5612 -5.0187 -117.6455 61.1532 124.1669 -57.0344 -0.2183 178.5804 -179.8855 -0.5257 1.3957 -179.2446 56.5955 177.1049 -62.6424 -124.6521 -4.1428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 4 7 8 11 13 14 17 21 23 26 5 6 9 10 12 15 16 18 19 20 22 24 27 28 6-31G* 25 LanL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 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 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 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. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 28 28 28 1.00e+00 60 F Grimme-D3 -0.0294965386 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 0 236.04309999999998 AuxInfo=1/0/N:14,17,4,21,23,3,8,26,13,1,2,11,7,25/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3/rA:28nC3C3C3C3HHC3CHHCHC3C3HHCHHHC3HC3HBrCHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s13;s17;s17;s17;s3s4;s21;s1s4;s23;;s7s25;s26;s26;/rC:.452,-2.1242,-.6435;-.623,-1.4541,-.0297;-1.6277,-2.198,.6051;-.4905,-4.2528,-.0214;-2.4472,-1.6962,1.1115;-.4436,-5.3385,-.0105;-.4373,.0074,-.1657;1.4166,-1.1437,-1.2641;1.304,-1.133,-2.3565;2.4619,-1.3946,-1.0539;.9956,.2336,-.6551;1.0096,1.0073,-1.4299;1.9708,.6563,.4408;2.9701,1.5213,.2412;3.6203,1.8301,1.0563;3.1802,1.9389,-.7392;1.69,.0494,1.7937;1.8074,-1.0423,1.7535;2.3616,.4393,2.565;.656,.2403,2.1111;-1.5578,-3.5925,.6011;-2.3334,-4.1696,1.0983;.522,-3.5154,-.6441;1.3583,-4.0224,-1.1199;-.8931,2.8624,-.1618;-1.4851,1.0651,.0977;-1.8025,.9191,1.1091;-2.2493,.7235,-.5688; 0.000000 1.407621 0.000000 2.426782 1.402070 0.000000 2.409527 2.801851 2.430583 0.000000 3.415872 2.165319 1.086207 3.412941 0.000000 3.396170 3.888590 3.412249 1.086765 4.305728 0.000000 2.358550 1.479455 2.622005 4.262915 2.927994 5.348095 0.000000 1.508970 2.404138 3.724620 3.853196 4.569162 4.756825 2.443008 0.000000 2.154771 3.038162 4.301172 4.290201 5.139626 5.122864 3.021941 1.098319 0.000000 2.177373 3.251098 4.485867 4.236996 5.373981 5.008507 3.340674 1.095400 1.762442 0.000000 2.419698 2.420610 3.792450 4.768372 4.324140 5.790901 1.531027 1.563626 2.203922 2.227101 0.000000 3.276560 3.268691 4.622842 5.648217 5.071229 6.662965 2.166015 2.195444 2.350773 2.831871 1.095001 0.000000 3.348664 3.376786 4.595967 5.510895 5.049984 6.478405 2.566661 2.540383 3.386880 2.584821 1.526624 2.132183 0.000000 4.518143 4.672997 5.925001 6.736798 6.360580 7.666367 3.750751 3.432432 4.070554 3.230759 2.521948 2.626785 1.336715 0.000000 5.344581 5.474617 6.631088 7.420343 7.018039 8.309156 4.613052 4.368539 5.078650 4.024079 3.516669 3.697779 2.116091 1.087437 0.000000 4.895022 5.145869 6.483587 7.233635 6.950291 8.162265 4.140770 3.590014 3.946157 3.424437 2.772619 2.460896 2.121372 1.086163 1.851874 0.000000 3.492432 3.306877 4.179829 5.153410 4.541919 6.069309 2.892507 3.293615 4.332566 3.284735 2.552011 3.430975 1.509113 2.493046 2.727777 3.493752 0.000000 2.958578 3.042441 3.801897 4.328667 4.352148 5.160962 3.134339 3.044435 4.141730 2.904126 2.844021 3.869256 2.152954 3.195495 3.467532 4.121396 1.098755 0.000000 4.529113 4.384686 5.168278 6.069540 5.458670 6.919908 3.934125 4.249817 5.273754 4.058320 3.503953 4.255529 2.170792 2.634649 2.407340 3.719841 1.094532 1.777911 0.000000 3.635991 3.014955 3.664509 5.103875 3.791925 6.069016 2.536456 3.726388 4.718674 3.993983 2.787072 3.640348 2.166083 3.239302 3.525326 4.169136 1.098440 1.760365 1.776150 0.000000 2.782810 2.417585 1.396241 1.400964 2.155780 2.159621 3.847428 4.280466 4.794445 4.871198 4.768354 5.645791 5.525283 6.839792 7.511676 7.405504 5.023363 4.376769 5.956008 4.676672 0.000000 3.869802 3.401748 2.151377 2.157980 2.476053 2.483321 4.758151 5.366445 5.864045 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2.00076 2.01269 2.05142 2.06218 2.06714 2.10270 2.11280 2.14592 2.15112 2.16737 2.16879 2.18118 2.21348 2.23317 2.24371 2.26296 2.27817 2.31062 2.33770 2.35667 2.38275 2.40567 2.42534 2.46074 2.52950 2.55232 2.56341 2.58184 2.60972 2.62162 2.67598 2.71897 2.74509 2.75886 2.82617 2.83459 2.88631 2.93129 3.11035 3.36447 19.09411 -1.2861 -6.9175 -0.4246 7.0488 -73.5459 -57.9968 -83.1966 5.1791 -5.1902 0.2221 -1.9661 13.5829 -11.6169 5.1791 -5.1902 0.2221 -40.4352 -22.8766 -8.8235 -18.9280 28.8846 6.4220 -5.5846 37.4623 -4.2082 14.2686 -1155.1063 -2179.9103 -413.7476 -47.9896 -6.1649 -13.0472 -37.1917 -1.8916 -9.4702 -621.5483 -244.4210 -557.7485 -12.7238 -50.9710 -29.0415 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 0 236.04309999999998 AuxInfo=1/0/N:14,17,4,21,23,3,8,26,13,1,2,11,7,25/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3/rA:28nC3C3C3C3HHC3CHHCHC3C3HHCHHHC3HC3HBrCHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s13;s17;s17;s17;s3s4;s21;s1s4;s23;;s7s25;s26;s26;/rC:.4823,-2.2523,-.5728;-.6239,-1.4836,-.0792;-1.8402,-2.1063,.3251;-.8187,-4.2292,-.2465;-2.6735,-1.5158,.6902;-.9133,-5.3097,-.301;-.2739,-.1358,-.0821;1.617,-1.3533,-.9521;1.8021,-1.4077,-2.0319;2.5518,-1.648,-.4654;1.1415,.0674,-.545;1.1146,.7358,-1.4146;1.978,.7569,.5411;2.5127,1.9583,.3036;3.11,2.4641,1.0574;2.3847,2.4723,-.6451;2.1266,.0291,1.8547;2.5504,-.9735,1.7205;2.7799,.5815,2.5349;1.1564,-.1042,2.3519;-1.921,-3.4775,.2362;-2.8257,-3.9953,.5348;.3786,-3.6336,-.6534;1.2002,-4.2384,-1.0216;-1.9431,1.6548,-1.4016;-1.1385,1.0002,.3082;-.5634,1.8321,.714;-1.966,.7283,.9602; 0.000000 1.434650 0.000000 2.494311 1.424961 0.000000 2.389014 2.757569 2.424239 0.000000 3.478030 2.189463 1.084617 3.417658 0.000000 3.371884 3.843420 3.393065 1.086001 4.298202 0.000000 2.300491 1.392529 2.549867 4.132781 2.873769 5.217869 0.000000 1.496467 2.408434 3.761681 3.834193 4.596917 4.741229 2.411429 0.000000 2.141062 3.115193 4.394306 4.244696 5.239500 5.059205 3.119214 1.096887 0.000000 2.158590 3.203345 4.486048 4.250976 5.353199 5.044031 3.227801 1.094370 1.753208 0.000000 2.411703 2.395680 3.791097 4.732070 4.311152 5.761543 1.502983 1.552573 2.196202 2.222212 0.000000 3.168099 3.119534 4.453623 5.454652 4.883559 6.473057 2.112662 2.197891 2.334108 2.940940 1.097120 0.000000 3.540225 3.489222 4.777358 5.770906 5.179155 6.772964 2.501285 2.610226 3.367007 2.669491 1.534511 2.137917 0.000000 4.756010 4.672453 5.955609 7.048852 6.254240 8.057759 3.507052 3.653233 4.158015 3.687616 2.485105 2.530103 1.336294 0.000000 5.639745 5.551454 6.777128 7.869912 7.030183 8.858046 4.416902 4.565103 5.122972 4.420421 3.490960 3.616569 2.112468 1.086670 0.000000 5.093752 5.002177 6.305168 7.438515 6.578270 8.459064 3.766680 3.914005 4.161354 4.127656 2.709107 2.284938 2.124897 1.086557 1.850581 0.000000 3.715024 3.686965 4.757645 5.587779 5.175322 6.510880 3.088842 3.170044 4.156364 2.894224 2.594316 3.494570 1.509101 2.505388 2.744461 3.505019 0.000000 3.342378 3.684444 4.744190 5.081281 5.352052 5.906494 3.453643 2.856285 3.850829 2.287615 2.863718 3.848627 2.170934 3.256468 3.545423 4.182976 1.096714 0.000000 4.792356 4.762733 5.783781 6.620306 6.127045 7.509210 4.085159 4.153895 5.076217 3.744903 3.526185 4.288967 2.156125 2.635476 2.415832 3.720722 1.092913 1.770249 0.000000 3.690912 3.314015 4.134740 5.260103 4.407077 6.198345 2.823332 3.562182 4.618855 3.502553 2.902012 3.859280 2.166922 3.207684 3.476865 4.138784 1.098299 1.759956 1.771781 0.000000 2.816303 2.399432 1.376394 1.418904 2.149521 2.158989 3.739088 4.294339 4.825978 4.883160 4.749231 5.448982 5.764113 7.014975 7.828643 7.397026 5.594522 5.335359 6.622452 5.032451 0.000000 3.899722 3.396072 2.140905 2.166379 2.489038 2.466454 4.667728 5.378490 5.890695 5.952121 5.780138 6.458251 6.757147 7.999846 8.788052 8.388735 6.516407 6.280082 7.507979 5.856625 1.084325 0.000000 1.387507 2.440684 2.865834 1.397821 3.950376 2.145409 3.603687 2.611928 2.980128 2.949674 3.780347 4.495789 4.822998 6.061291 6.897033 6.427007 4.770900 4.174700 5.804987 4.700379 2.470636 3.436597 0.000000 2.159049 3.435753 3.950140 2.162621 5.034739 2.476715 4.459515 2.915828 3.065287 2.974258 4.332531 4.990409 5.291536 6.471318 7.272771 6.824854 5.229070 4.472337 6.194767 5.336142 3.450123 4.323143 1.084657 0.000000 4.672774 3.652242 4.139815 6.100832 3.868014 7.125724 2.780949 4.682443 4.878789 5.655938 3.573274 3.192865 4.467158 4.780625 5.677690 4.468898 5.459810 6.070183 6.241380 5.175956 5.387292 6.037546 5.823803 6.689889 0.000000 3.739206 2.565963 3.184798 5.268449 2.971904 6.343231 1.479926 3.836670 4.463279 4.607577 2.606928 2.848564 3.134599 3.774814 4.555668 3.935614 3.741056 4.415600 4.526232 3.265424 4.546063 5.277576 4.969682 5.889031 1.999893 0.000000 4.408107 3.409810 4.158424 6.142248 3.957459 7.222056 2.142440 4.204378 4.861211 4.817317 2.757796 2.923757 2.764825 3.105897 3.743140 3.308828 3.433359 4.310410 4.007093 3.064258 5.501152 6.253698 5.712303 6.555414 2.532024 1.089725 0.000000 4.150741 2.788267 2.907644 5.229714 2.368435 6.257552 2.167074 4.563808 5.264408 5.300051 3.515520 3.889720 3.966331 4.690761 5.365524 4.954564 4.247244 4.885939 5.002505 3.518520 4.267883 4.820036 5.208380 6.214608 2.537113 1.088031 1.801774 0.000000 0.6062221 0.4182739 0.2827985 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 28 MxSgA2= 28. 1 -5.05996603e-01 -2.72155001e+00 -1.67063735e-01 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 6 6 6 6 1 1 6 6 1 1 6 1 6 6 1 1 6 1 1 1 6 1 6 1 35 6 1 1 0.019894196 -0.002116536 -0.012233949 -0.000649236 0.047955390 -0.001404247 -0.018008776 -0.011056276 0.007259438 0.007513249 0.003306565 -0.004327611 -0.000162751 -0.001037032 -0.000598673 -0.000063203 0.001044838 -0.000220512 0.018186471 -0.038385032 0.003916504 -0.002992351 -0.006206916 0.007413381 -0.001102580 0.001249552 0.001231583 -0.001454026 0.000441159 0.000109929 -0.007889913 -0.003050897 -0.019112237 -0.002522835 0.001589267 0.000808743 -0.004915584 0.008978583 0.020015539 -0.004481840 -0.002607757 -0.006978925 0.000223714 -0.002923772 -0.000739694 -0.001095584 0.002161361 -0.000121213 0.003416221 -0.002312277 0.001110887 -0.000570541 -0.000251328 0.001728697 -0.000034137 -0.000747308 -0.001489374 0.000983074 0.000502696 0.001263528 -0.010028272 0.014148846 0.006610760 0.001087694 0.001423414 -0.000467528 0.003722194 -0.000646271 -0.002228318 -0.001253064 0.001180926 0.000476142 -0.001309259 0.013302965 -0.002716854 0.037458798 -0.037256257 -0.004536190 -0.011302573 0.002020661 0.016251738 -0.022649087 0.009291436 -0.011021545 0.047955390 0.011403359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.794341389252 -516.794341894110 -0.000000504858 -516.794341900568 -0.000000006457 -516.794341901560 -0.000000000992 -516.794341901756 -0.000000000196 -516.794341901805 -0.000000000049 -516.794341901805 0.000000000000 -516.794341902 7 5.045760877990e+02 -2.825062387619e+03 9.790880957336e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=320561094. IVT= 193275 IEndB= 193275 NGot= 5502926848 MDV= 5190820798 LenX= 5190820798 LenY= 5190764188 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT9153.800S 2022-10-19T16:57:37.000 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 C C C C H H C C H H C H C C H H C H H H C H C H Br C H H 0.142804 0.122356 -0.149780 -0.089735 0.195656 0.203834 0.148436 -0.353183 0.223936 0.210220 -0.256209 0.213527 0.235598 -0.395368 0.170592 0.163709 -0.530664 0.177554 0.183681 0.163902 -0.128863 0.193660 -0.171901 0.190335 -0.029850 -0.393572 0.279507 0.279819 1.00000 -10.25495 -10.24721 -10.24051 -10.23854 -10.23067 -10.23063 -10.19897 -10.19775 -0.95249 -0.89175 -0.85436 -0.82830 -0.81595 -0.76488 -0.76199 -0.71525 -0.70572 -0.67332 -0.64062 -0.60979 -0.56723 -0.55324 -0.52910 -0.52310 -0.50897 -0.49799 -0.47827 -0.47070 -0.46600 -0.45219 -0.44670 -0.42895 -0.42168 -0.41210 -0.40623 -0.40025 -0.39263 -0.39240 -0.37380 -0.33392 -0.31799 -0.31455 -0.30556 -0.28223 -0.17314 -0.05977 -0.05570 -0.01613 -0.00156 0.06439 0.07050 0.07845 0.08229 0.10404 0.11322 0.11845 0.12030 0.12901 0.13600 0.14842 0.15918 0.16367 0.16709 0.17594 0.18317 0.19541 0.20441 0.22098 0.22541 0.24120 0.28858 0.29021 0.30096 0.33544 0.35660 0.36300 0.41192 0.42670 0.43616 0.44267 0.45105 0.45595 0.46078 0.47181 0.48424 0.48972 0.49679 0.50104 0.50741 0.52498 0.53660 0.53812 0.54127 0.54368 0.56166 0.56662 0.57026 0.58123 0.59083 0.59878 0.60940 0.61199 0.62624 0.64474 0.65407 0.66380 0.66672 0.70221 0.71924 0.72800 0.74518 0.74953 0.77062 0.78276 0.79195 0.79995 0.81179 0.81599 0.82516 0.83561 0.86011 0.86312 0.87342 0.87970 0.88440 0.88688 0.90152 0.91472 0.92507 0.93789 0.95238 0.96493 0.96685 1.00149 1.02212 1.02737 1.07177 1.09419 1.12601 1.13114 1.15907 1.17614 1.18464 1.25093 1.26950 1.28631 1.29556 1.30436 1.34151 1.37165 1.38918 1.41822 1.42821 1.43541 1.45932 1.47235 1.51403 1.58649 1.65901 1.66669 1.68462 1.69248 1.71428 1.73811 1.75190 1.77518 1.79756 1.81005 1.84001 1.86096 1.88016 1.89317 1.89936 1.93901 1.94664 1.96070 1.96467 1.99414 2.02311 2.04121 2.05773 2.08237 2.09405 2.13884 2.15457 2.15820 2.16326 2.18372 2.19139 2.21140 2.23192 2.25312 2.27003 2.30162 2.31963 2.33941 2.36849 2.41004 2.42324 2.42497 2.49044 2.52713 2.54257 2.56280 2.60065 2.61410 2.65471 2.66107 2.71896 2.76084 2.77237 2.83228 2.87901 2.90058 2.92310 3.14775 3.35667 18.76815 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 C C C C H H C C H H C H C C H H C H H H C H C H Br C H H 0.148928 0.126361 -0.117997 -0.086814 0.205116 0.206783 0.160092 -0.372944 0.226044 0.219619 -0.247314 0.221343 0.221354 -0.400913 0.168415 0.168334 -0.530076 0.176672 0.183938 0.170486 -0.131964 0.198212 -0.164443 0.196298 -0.037527 -0.423468 0.258481 0.256983 1.00000 -6.58833971e-02 -2.88303563e+00 1.50740552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1675 -7.3279 0.3831 7.3399 -74.1147 -52.4276 -84.4255 6.6849 -4.1571 3.6340 -3.7921 17.8950 -14.1029 6.6849 -4.1571 3.6340 2.2335 16.8969 40.6170 -13.4312 32.3813 25.7184 10.1334 61.5844 3.4297 12.4649 -1478.3748 -1797.7040 -536.1015 -74.7775 -162.6288 7.4991 52.4241 -148.2059 -4.8803 -555.2504 -315.9496 -509.2586 -4.6405 -76.5689 -57.7476 0 -516.7943419 3.317E-9 8.915E-6 -2.8193215,13.3044989,-10.4851773,4.9700671,-3.0906817,2.7017726 C01 [X(C13H14Br1)] -0.406226 -1.2041645 0.1984658 -0.000004852 0.000007945 0.000014796 -0.000005886 -0.000016348 -0.000009309 0.000003556 0.000007417 -0.000003266 -0.000000259 -0.000001724 0.000003417 -0.000004438 0.000000490 -0.000010277 -0.000000788 -0.000000669 0.000008786 -0.000002894 0.000020279 -0.000015180 0.000005637 -0.000006337 0.000007216 0.000008446 -0.000005637 0.000005487 0.000001147 -0.000003591 0.000008173 -0.000009431 -0.000005970 -0.000003973 0.000009738 -0.000004443 -0.000000512 0.000001974 0.000005424 0.000000632 -0.000000448 0.000003618 -0.000001315 -0.000003065 0.000000137 0.000002545 0.000005120 -0.000005014 -0.000002189 -0.000009878 0.000001154 0.000006133 -0.000005226 0.000005109 0.000007470 -0.000007872 0.000005998 0.000006743 -0.000006106 0.000007268 0.000001389 -0.000000229 -0.000000616 -0.000001104 -0.000003627 0.000003265 -0.000002678 0.000000948 -0.000006277 0.000009552 0.000002938 -0.000002320 0.000011073 0.000006278 -0.000001808 -0.000034957 0.000020416 -0.000015585 0.000029030 -0.000001748 0.000001742 -0.000016256 0.000000550 0.000006493 -0.000021424 236.04309999999998 AuxInfo=1/0/N:14,17,4,21,23,3,8,26,13,1,2,11,7,25/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3/rA:28nC3C3C3C3HHC3CHHCHC3C3HHCHHHC3HC3HBrCHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s13;s17;s17;s17;s3s4;s21;s1s4;s23;;s7s25;s26;s26;/rC:.4823,-2.2523,-.5728;-.6239,-1.4836,-.0792;-1.8402,-2.1063,.3251;-.8187,-4.2292,-.2465;-2.6735,-1.5158,.6902;-.9133,-5.3097,-.301;-.2739,-.1358,-.0821;1.617,-1.3533,-.9521;1.8021,-1.4077,-2.0319;2.5518,-1.648,-.4654;1.1415,.0674,-.545;1.1146,.7358,-1.4146;1.978,.7569,.5411;2.5127,1.9583,.3036;3.11,2.4641,1.0574;2.3847,2.4723,-.6451;2.1266,.0291,1.8547;2.5504,-.9735,1.7205;2.7799,.5815,2.5349;1.1564,-.1042,2.3519;-1.921,-3.4775,.2362;-2.8257,-3.9953,.5348;.3786,-3.6336,-.6534;1.2002,-4.2384,-1.0216;-1.9431,1.6548,-1.4016;-1.1385,1.0002,.3082;-.5634,1.8321,.714;-1.966,.7283,.9602; Gaussian 09 GINC-KIMIK6011 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP 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 0 236.04309999999998 AuxInfo=1/0/N:14,17,4,21,23,3,8,26,13,1,2,11,7,25/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3/rA:28nC3C3C3C3HHC3CHHCHC3C3HHCHHHC3HC3HBrCHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s13;s17;s17;s17;s3s4;s21;s1s4;s23;;s7s25;s26;s26;/rC:.4823,-2.2523,-.5728;-.6239,-1.4836,-.0792;-1.8402,-2.1063,.3251;-.8187,-4.2292,-.2465;-2.6735,-1.5158,.6902;-.9133,-5.3097,-.301;-.2739,-.1358,-.0821;1.617,-1.3533,-.9521;1.8021,-1.4077,-2.0319;2.5518,-1.648,-.4654;1.1415,.0674,-.545;1.1146,.7358,-1.4146;1.978,.7569,.5411;2.5127,1.9583,.3036;3.11,2.4641,1.0574;2.3847,2.4723,-.6451;2.1266,.0291,1.8547;2.5504,-.9735,1.7205;2.7799,.5815,2.5349;1.1564,-.1042,2.3519;-1.921,-3.4775,.2362;-2.8257,-3.9953,.5348;.3786,-3.6336,-.6534;1.2002,-4.2384,-1.0216;-1.9431,1.6548,-1.4016;-1.1385,1.0002,.3082;-.5634,1.8321,.714;-1.966,.7283,.9602; opt freq Redundant internal coordinates found in file. 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 12 12 12 12 1 1 12 12 1 1 12 1 12 12 1 1 12 1 1 1 12 1 12 1 79 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 0 1 1 1 0 1 0 1 3 0 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-103727.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 17 17 17 21 23 25 26 26 2 8 23 3 7 5 21 6 21 23 11 26 9 10 11 12 13 14 17 15 16 18 19 20 22 24 26 27 28 1.4346 1.4965 1.3875 1.425 1.3925 1.0846 1.3764 1.086 1.4189 1.3978 1.503 1.4799 1.0969 1.0944 1.5526 1.0971 1.5345 1.3363 1.5091 1.0867 1.0866 1.0967 1.0929 1.0983 1.0843 1.0847 1.9999 1.0897 1.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 1 1 3 2 2 5 6 6 21 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 15 13 13 13 18 18 19 3 3 4 1 1 4 7 7 7 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 17 17 17 17 17 17 21 21 21 23 23 23 26 26 26 26 26 26 8 23 23 3 7 7 5 21 21 21 23 23 11 26 26 9 10 11 10 11 11 8 12 13 12 13 13 14 17 17 15 16 16 18 19 20 19 20 20 4 22 22 4 24 24 25 27 28 27 28 28 110.4885 119.7171 129.7889 121.4432 108.91 129.6466 120.888 117.8469 121.2651 118.458 118.9474 122.5946 111.6038 126.555 121.8412 110.3486 111.9146 104.5377 106.2779 110.8031 113.0426 104.2089 107.6642 110.8631 110.9227 115.4566 107.4962 119.7548 116.9407 123.2928 121.0047 122.2342 116.7582 111.8657 110.9053 111.4442 107.8935 106.6042 107.9156 120.275 120.4619 119.263 118.1212 121.2135 120.6653 105.1191 112.0786 114.2409 106.3101 106.7412 111.6557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 23 23 2 2 2 23 23 23 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 23 23 6 6 21 21 2 2 2 26 26 26 2 2 2 11 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 17 17 11 11 11 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 2 2 2 2 8 8 8 8 8 8 23 23 23 23 3 3 3 3 7 7 7 7 21 21 21 21 21 21 21 21 23 23 23 23 11 11 11 11 11 11 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 3 7 3 7 9 10 11 9 10 11 4 24 4 24 5 21 5 21 11 26 11 26 4 22 4 22 3 22 3 22 1 24 1 24 8 12 13 8 12 13 25 27 28 25 27 28 7 12 13 7 12 13 7 12 13 14 17 14 17 14 17 15 16 15 16 18 19 20 18 19 20 178.7777 -1.3526 -0.4514 179.4183 -115.18 126.6923 3.9964 63.9487 -54.179 -176.8749 0.1165 -179.9188 -178.9437 1.021 -179.5474 0.4248 0.6126 -179.4152 -2.0759 177.8856 177.7798 -2.2587 -0.077 179.8533 179.8952 -0.1745 179.7881 -0.143 -0.2566 179.8122 -179.8122 0.2229 0.2327 -179.7322 4.4445 122.2997 -120.3759 -175.5192 -57.6639 59.6605 -94.5941 150.3491 22.0781 85.3638 -29.693 -157.964 -4.8913 -120.4804 116.9397 113.9777 -1.6115 -124.1914 -126.8496 117.5612 -5.0187 -117.6455 61.1532 124.1669 -57.0344 -0.2183 178.5804 -179.8855 -0.5257 1.3957 -179.2446 56.5955 177.1049 -62.6424 -124.6521 -4.1428 116.11 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1.70e-01 1.00e-07 1.00e-07 2 2 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. 0.00176 0.00277 0.00300 0.00545 0.00902 0.01301 0.01565 0.01645 0.01809 0.01905 0.02090 0.02153 0.02380 0.02722 0.02999 0.03056 0.03545 0.04000 0.04122 0.04209 0.04584 0.04755 0.05695 0.05903 0.06204 0.07071 0.07088 0.08501 0.10962 0.11328 0.11621 0.12016 0.12445 0.12589 0.12749 0.12767 0.13121 0.14735 0.15089 0.15317 0.16060 0.16879 0.17347 0.17469 0.19069 0.19281 0.19684 0.20262 0.21794 0.23139 0.24418 0.25280 0.29633 0.30262 0.32086 0.33063 0.33302 0.33529 0.33613 0.34232 0.34300 0.34674 0.34852 0.35106 0.35663 0.36204 0.36389 0.36556 0.36662 0.36737 0.36888 0.37011 0.39605 0.42420 0.44709 0.47362 0.52302 0.63594 Angle between quadratic step and forces= 72.05 degrees. 1 2 0.00032953 0.00000006 0.00000004 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 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 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 2.71110 2.82791 2.62201 2.69279 2.63150 2.04963 2.60101 2.05224 2.68134 2.64150 2.84023 2.79665 2.07282 2.06806 2.93394 2.07326 2.89981 2.52523 2.85179 2.05351 2.05330 2.07249 2.06531 2.07548 2.04908 2.04971 3.77925 2.05928 2.05608 1.92839 2.08946 2.26524 2.11958 1.90084 2.26276 2.10989 2.05682 2.11647 2.06748 2.07602 2.13968 1.94785 2.20880 2.12653 1.92595 1.95328 1.82453 1.85490 1.93388 1.97297 1.81879 1.87910 1.93493 1.93597 2.01510 1.87616 2.09012 2.04100 2.15187 2.11193 2.13339 2.03782 1.95242 1.93566 1.94507 1.88310 1.86060 1.88348 2.09920 2.10246 2.08153 2.06160 2.11557 2.10601 1.83467 1.95614 1.99388 1.85546 1.86299 1.94876 3.12026 -0.02361 -0.00788 3.13144 -2.01027 2.21120 0.06975 1.11612 -0.94560 -3.08705 0.00203 -3.14018 -3.12316 0.01782 -3.13369 0.00741 0.01069 -3.13139 -0.03623 3.10469 3.10284 -0.03942 -0.00134 3.13903 3.13976 -0.00305 3.13789 -0.00250 -0.00448 3.13832 -3.13832 0.00389 0.00406 -3.13692 0.07757 2.13453 -2.10096 -3.06339 -1.00643 1.04127 -1.65098 2.62409 0.38534 1.48988 -0.51824 -2.75699 -0.08537 -2.10278 2.04098 1.98929 -0.02813 -2.16755 -2.21394 2.05183 -0.08759 -2.05330 1.06732 2.16712 -0.99544 -0.00381 3.11682 -3.13959 -0.00918 0.02436 -3.12841 0.98778 3.09106 -1.09332 -2.17559 -0.07230 2.02650 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 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 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00022 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00007 -0.00010 0.00001 0.00006 -0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00021 0.00006 0.00011 -0.00006 -0.00004 0.00011 0.00004 -0.00012 0.00005 -0.00011 0.00024 0.00023 0.00018 0.00023 0.00022 0.00017 -0.00003 -0.00005 -0.00002 -0.00004 -0.00003 -0.00002 0.00016 0.00017 0.00000 0.00016 -0.00017 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00011 0.00015 0.00009 -0.00004 0.00001 -0.00006 -0.00051 -0.00034 -0.00064 -0.00033 -0.00017 -0.00046 -0.00016 -0.00026 -0.00025 -0.00021 -0.00030 -0.00030 -0.00021 -0.00030 -0.00030 0.00038 0.00027 0.00042 0.00030 0.00039 0.00027 -0.00012 -0.00012 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00011 -0.00014 -0.00014 -0.00003 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00022 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00007 -0.00010 0.00001 0.00006 -0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00021 0.00006 0.00011 -0.00006 -0.00004 0.00011 0.00004 -0.00012 0.00005 -0.00011 0.00024 0.00023 0.00018 0.00023 0.00022 0.00017 -0.00003 -0.00005 -0.00002 -0.00004 -0.00003 -0.00002 0.00016 0.00017 0.00000 0.00016 -0.00017 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00011 0.00015 0.00009 -0.00004 0.00001 -0.00006 -0.00051 -0.00034 -0.00064 -0.00033 -0.00017 -0.00046 -0.00016 -0.00026 -0.00025 -0.00021 -0.00030 -0.00030 -0.00021 -0.00030 -0.00030 0.00038 0.00027 0.00042 0.00030 0.00039 0.00027 -0.00012 -0.00012 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00011 -0.00014 -0.00014 2.71107 2.82792 2.62202 2.69277 2.63154 2.04963 2.60102 2.05224 2.68134 2.64149 2.84021 2.79657 2.07282 2.06805 2.93393 2.07324 2.89985 2.52523 2.85180 2.05351 2.05329 2.07248 2.06531 2.07548 2.04908 2.04971 3.77947 2.05927 2.05605 1.92841 2.08947 2.26521 2.11958 1.90082 2.26279 2.10992 2.05681 2.11645 2.06749 2.07604 2.13966 1.94786 2.20883 2.12650 1.92593 1.95330 1.82451 1.85490 1.93384 1.97301 1.81879 1.87917 1.93483 1.93598 2.01516 1.87612 2.09010 2.04102 2.15186 2.11191 2.13339 2.03784 1.95241 1.93566 1.94508 1.88309 1.86062 1.88347 2.09921 2.10244 2.08154 2.06160 2.11556 2.10603 1.83446 1.95620 1.99399 1.85540 1.86295 1.94886 3.12030 -0.02372 -0.00783 3.13133 -2.01003 2.21143 0.06993 1.11634 -0.94538 -3.08688 0.00200 -3.14023 -3.12318 0.01778 -3.13372 0.00739 0.01086 -3.13122 -0.03623 3.10485 3.10267 -0.03944 -0.00136 3.13902 3.13975 -0.00306 3.13790 -0.00249 -0.00445 3.13834 -3.13830 0.00392 0.00406 -3.13691 0.07768 2.13469 -2.10086 -3.06343 -1.00642 1.04121 -1.65148 2.62375 0.38470 1.48955 -0.51841 -2.75745 -0.08553 -2.10304 2.04073 1.98908 -0.02843 -2.16785 -2.21415 2.05153 -0.08789 -2.05292 1.06759 2.16754 -0.99514 -0.00342 3.11709 -3.13972 -0.00930 0.02436 -3.12840 0.98779 3.09105 -1.09334 -2.17570 -0.07244 2.02636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001661 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.415389e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 17 17 17 21 23 25 26 26 2 8 23 3 7 5 21 6 21 23 11 26 9 10 11 12 13 14 17 15 16 18 19 20 22 24 26 27 28 1.4346 1.4965 1.3875 1.425 1.3925 1.0846 1.3764 1.086 1.4189 1.3978 1.503 1.4799 1.0969 1.0944 1.5526 1.0971 1.5345 1.3363 1.5091 1.0867 1.0866 1.0967 1.0929 1.0983 1.0843 1.0847 1.9999 1.0897 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 5 6 6 21 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 15 13 13 13 18 18 19 3 3 4 1 1 4 7 7 7 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 17 17 17 17 17 17 21 21 21 23 23 23 26 26 26 26 26 26 8 23 23 3 7 7 5 21 21 21 23 23 11 26 26 9 10 11 10 11 11 8 12 13 12 13 13 14 17 17 15 16 16 18 19 20 19 20 20 4 22 22 4 24 24 25 27 28 27 28 28 110.4885 119.7171 129.7889 121.4432 108.91 129.6466 120.888 117.8469 121.2651 118.458 118.9474 122.5946 111.6038 126.555 121.8412 110.3486 111.9146 104.5377 106.2779 110.8031 113.0426 104.2089 107.6642 110.8631 110.9227 115.4566 107.4962 119.7548 116.9407 123.2928 121.0047 122.2342 116.7582 111.8657 110.9053 111.4442 107.8935 106.6042 107.9156 120.275 120.4619 119.263 118.1212 121.2135 120.6653 105.1191 112.0786 114.2409 106.3101 106.7412 111.6557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 23 23 2 2 2 23 23 23 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 23 23 6 6 21 21 2 2 2 26 26 26 2 2 2 11 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 17 17 11 11 11 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 2 2 2 8 8 8 8 8 8 23 23 23 23 3 3 3 3 7 7 7 7 21 21 21 21 21 21 21 21 23 23 23 23 11 11 11 11 11 11 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 3 7 3 7 9 10 11 9 10 11 4 24 4 24 5 21 5 21 11 26 11 26 4 22 4 22 3 22 3 22 1 24 1 24 8 12 13 8 12 13 25 27 28 25 27 28 7 12 13 7 12 13 7 12 13 14 17 14 17 14 17 15 16 15 16 18 19 20 18 19 178.7777 -1.3526 -0.4514 179.4183 -115.18 126.6923 3.9964 63.9487 -54.179 -176.8749 0.1165 -179.9188 -178.9437 1.021 -179.5474 0.4248 0.6126 -179.4152 -2.0759 177.8856 177.7798 -2.2587 -0.077 179.8533 179.8952 -0.1745 179.7881 -0.143 -0.2566 179.8122 -179.8122 0.2229 0.2327 -179.7322 4.4445 122.2997 -120.3759 -175.5192 -57.6639 59.6605 -94.5941 150.3491 22.0781 85.3638 -29.693 -157.964 -4.8913 -120.4804 116.9397 113.9777 -1.6115 -124.1914 -126.8496 117.5612 -5.0187 -117.6455 61.1532 124.1669 -57.0344 -0.2183 178.5804 -179.8855 -0.5257 1.3957 -179.2446 56.5955 177.1049 -62.6424 -124.6521 -4.1428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0286695037 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.434650 0.000000 2.494311 1.424961 0.000000 2.389014 2.757569 2.424239 0.000000 3.478030 2.189463 1.084617 3.417658 0.000000 3.371884 3.843420 3.393065 1.086001 4.298202 0.000000 2.300491 1.392529 2.549867 4.132781 2.873769 5.217869 0.000000 1.496467 2.408434 3.761681 3.834193 4.596917 4.741229 2.411429 0.000000 2.141062 3.115193 4.394306 4.244696 5.239500 5.059205 3.119214 1.096887 0.000000 2.158590 3.203345 4.486048 4.250976 5.353199 5.044031 3.227801 1.094370 1.753208 0.000000 2.411703 2.395680 3.791097 4.732070 4.311152 5.761543 1.502983 1.552573 2.196202 2.222212 0.000000 3.168099 3.119534 4.453623 5.454652 4.883559 6.473057 2.112662 2.197891 2.334108 2.940940 1.097120 0.000000 3.540225 3.489222 4.777358 5.770906 5.179155 6.772964 2.501285 2.610226 3.367007 2.669491 1.534511 2.137917 0.000000 4.756010 4.672453 5.955609 7.048852 6.254240 8.057759 3.507052 3.653233 4.158015 3.687616 2.485105 2.530103 1.336294 0.000000 5.639745 5.551454 6.777128 7.869912 7.030183 8.858046 4.416902 4.565103 5.122972 4.420421 3.490960 3.616569 2.112468 1.086670 0.000000 5.093752 5.002177 6.305168 7.438515 6.578270 8.459064 3.766680 3.914005 4.161354 4.127656 2.709107 2.284938 2.124897 1.086557 1.850581 0.000000 3.715024 3.686965 4.757645 5.587779 5.175322 6.510880 3.088842 3.170044 4.156364 2.894224 2.594316 3.494570 1.509101 2.505388 2.744461 3.505019 0.000000 3.342378 3.684444 4.744190 5.081281 5.352052 5.906494 3.453643 2.856285 3.850829 2.287615 2.863718 3.848627 2.170934 3.256468 3.545423 4.182976 1.096714 0.000000 4.792356 4.762733 5.783781 6.620306 6.127045 7.509210 4.085159 4.153895 5.076217 3.744903 3.526185 4.288967 2.156125 2.635476 2.415832 3.720722 1.092913 1.770249 0.000000 3.690912 3.314015 4.134740 5.260103 4.407077 6.198345 2.823332 3.562182 4.618855 3.502553 2.902012 3.859280 2.166922 3.207684 3.476865 4.138784 1.098299 1.759956 1.771781 0.000000 2.816303 2.399432 1.376394 1.418904 2.149521 2.158989 3.739088 4.294339 4.825978 4.883160 4.749231 5.448982 5.764113 7.014975 7.828643 7.397026 5.594522 5.335359 6.622452 5.032451 0.000000 3.899722 3.396072 2.140905 2.166379 2.489038 2.466454 4.667728 5.378490 5.890695 5.952121 5.780138 6.458251 6.757147 7.999846 8.788052 8.388735 6.516407 6.280082 7.507979 5.856625 1.084325 0.000000 1.387507 2.440684 2.865834 1.397821 3.950376 2.145409 3.603687 2.611928 2.980128 2.949674 3.780347 4.495789 4.822998 6.061291 6.897033 6.427007 4.770900 4.174700 5.804987 4.700379 2.470636 3.436597 0.000000 2.159049 3.435753 3.950140 2.162621 5.034739 2.476715 4.459515 2.915828 3.065287 2.974258 4.332531 4.990409 5.291536 6.471318 7.272771 6.824854 5.229070 4.472337 6.194767 5.336142 3.450123 4.323143 1.084657 0.000000 4.672774 3.652242 4.139815 6.100832 3.868014 7.125724 2.780949 4.682443 4.878789 5.655938 3.573274 3.192865 4.467158 4.780625 5.677690 4.468898 5.459810 6.070183 6.241380 5.175956 5.387292 6.037546 5.823803 6.689889 0.000000 3.739206 2.565963 3.184798 5.268449 2.971904 6.343231 1.479926 3.836670 4.463279 4.607577 2.606928 2.848564 3.134599 3.774814 4.555668 3.935614 3.741056 4.415600 4.526232 3.265424 4.546063 5.277576 4.969682 5.889031 1.999893 0.000000 4.408107 3.409810 4.158424 6.142248 3.957459 7.222056 2.142440 4.204378 4.861211 4.817317 2.757796 2.923757 2.764825 3.105897 3.743140 3.308828 3.433359 4.310410 4.007093 3.064258 5.501152 6.253698 5.712303 6.555414 2.532024 1.089725 0.000000 4.150741 2.788267 2.907644 5.229714 2.368435 6.257552 2.167074 4.563808 5.264408 5.300051 3.515520 3.889720 3.966331 4.690761 5.365524 4.954564 4.247244 4.885939 5.002505 3.518520 4.267883 4.820036 5.208380 6.214608 2.537113 1.088031 1.801774 0.000000 0.6062221 0.4182739 0.2827985 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -516.794341901795 -516.794341902 1 5.045760879786e+02 -2.825062385874e+03 9.790880938089e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=320561094. IVT= 193275 IEndB= 193275 NGot= 5502926848 MDV= 5190820798 LenX= 5190820798 LenY= 5190764188 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926341 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=323984235. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.80D-15 1.15D-09 XBig12= 3.77D+02 1.15D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.80D-15 1.15D-09 XBig12= 3.71D+01 7.64D-01. 84 vectors produced by pass 2 Test12= 9.80D-15 1.15D-09 XBig12= 4.47D-01 7.18D-02. 84 vectors produced by pass 3 Test12= 9.80D-15 1.15D-09 XBig12= 1.14D-03 2.66D-03. 84 vectors produced by pass 4 Test12= 9.80D-15 1.15D-09 XBig12= 1.20D-06 1.06D-04. 59 vectors produced by pass 5 Test12= 9.80D-15 1.15D-09 XBig12= 7.49D-10 2.27D-06. 4 vectors produced by pass 6 Test12= 9.80D-15 1.15D-09 XBig12= 4.30D-13 5.50D-08. 1 vectors produced by pass 7 Test12= 9.80D-15 1.15D-09 XBig12= 4.40D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 484 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.570 22.281 288.584 -5.213 -14.197 125.787 230.920 19.884 357.969 -13.487 -17.845 161.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949.300S 2022-10-19T16:59:16.000 -10.25495 -10.24721 -10.24051 -10.23854 -10.23067 -10.23063 -10.19897 -10.19775 -0.95249 -0.89175 -0.85436 -0.82830 -0.81595 -0.76488 -0.76199 -0.71525 -0.70572 -0.67332 -0.64062 -0.60979 -0.56723 -0.55324 -0.52910 -0.52310 -0.50897 -0.49799 -0.47827 -0.47070 -0.46600 -0.45219 -0.44670 -0.42895 -0.42168 -0.41210 -0.40623 -0.40025 -0.39263 -0.39240 -0.37380 -0.33392 -0.31799 -0.31455 -0.30556 -0.28223 -0.17314 -0.05977 -0.05570 -0.01613 -0.00156 0.06439 0.07050 0.07845 0.08229 0.10404 0.11322 0.11845 0.12030 0.12901 0.13600 0.14842 0.15918 0.16367 0.16709 0.17594 0.18317 0.19541 0.20441 0.22098 0.22541 0.24120 0.28858 0.29021 0.30096 0.33544 0.35660 0.36300 0.41192 0.42670 0.43616 0.44267 0.45105 0.45595 0.46078 0.47181 0.48424 0.48972 0.49679 0.50104 0.50741 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2.92310 3.14775 3.35667 18.76815 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 C C C C H H C C H H C H C C H H C H H H C H C H Br C H H 0.148928 0.126361 -0.117997 -0.086813 0.205116 0.206783 0.160092 -0.372944 0.226044 0.219619 -0.247314 0.221343 0.221354 -0.400913 0.168415 0.168334 -0.530076 0.176672 0.183938 0.170486 -0.131964 0.198211 -0.164443 0.196298 -0.037527 -0.423469 0.258481 0.256983 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 11 13 14 17 21 23 25 26 C C C C C C C C C C C C Br C 0.148928 0.126361 0.087119 0.119970 0.160092 0.072720 -0.025971 0.221354 -0.064163 0.001020 0.066247 0.031855 -0.037527 0.091995 1.00000 -6.58845529e-02 -2.88303926e+00 1.50740427e-01 1.89569523e+02 2.22810988e+01 2.88584242e+02 -5.21313457e+00 -1.41965274e+01 1.25786731e+02 -0.0007 -0.0006 -0.0006 12.3950 15.6180 20.1312 34.2078 48.8764 69.7062 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5461 48.1036 68.9930 83.7340 133.4872 138.8295 206.4130 213.4650 263.5198 300.7884 354.6927 399.0422 434.9722 458.8561 460.0104 515.0916 548.6350 558.5311 578.8660 646.4921 680.9127 700.4304 735.4249 767.7829 788.2881 820.5551 856.5818 889.1303 903.6991 946.0453 953.1388 993.3032 999.4703 1036.0270 1038.1483 1039.3387 1041.3140 1054.2299 1092.6372 1122.6707 1159.9556 1184.7447 1203.2949 1217.7617 1231.7557 1244.0338 1250.2145 1269.8469 1298.7060 1335.3860 1349.3440 1420.9587 1449.0234 1457.4407 1471.6272 1474.3330 1496.6344 1511.5065 1518.1273 1521.8978 1553.0390 1602.5304 1652.3674 1724.7416 3042.1483 3068.1562 3074.3740 3092.2090 3121.1312 3141.7753 3144.5200 3168.0521 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