Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 311.03409999999997 0 1 AuxInfo=1/0/N:1;3;5;9;11;13;14;18;19;27;29;30;32;6;25;7;8;15;20;28;2;4;10;12;16;17;21;22;23;24;26;31/rA:32nC0H0C0H0C0N0O0O0C0H0C0H0C0C0O0H0H0C0C0O0H0H0H0H0N0H0C0O0C0Cl0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.021,1.044,-.307;-1.321,1.86,-.298;-3.367,1.317,-.184;-3.717,2.323,-.072;-4.262,.26,-.218;-5.681,.535,-.094;-6.443,-.387,-.137;-6.028,1.672,.047;-3.841,-1.048,-.377;-4.554,-1.846,-.406;-2.488,-1.303,-.497;-2.15,-2.312,-.624;-1.566,-.265,-.455;-.078,-.512,-.613;.133,-1.83,-1.037;.962,-1.891,-1.485;.271,.177,-1.376;.754,-.206,.655;.561,-1.188,1.807;-.719,-1.001,2.341;-.913,-1.701,2.944;.695,-2.205,1.451;1.324,-.987,2.554;.509,.786,1.007;2.17,-.207,.303;2.698,-1.04,.439;2.785,.877,-.172;2.252,1.933,-.386;4.292,.764,-.442;4.696,-.625,-1.471;4.599,1.652,-.961;5.186,.705,1.092; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here 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 1 1 1 3 3 5 5 6 6 9 9 11 11 13 14 14 14 15 18 18 18 19 19 19 20 25 25 27 27 29 29 29 2 3 13 4 5 6 9 7 8 10 11 12 13 14 15 17 18 16 19 24 25 20 22 23 21 26 27 28 29 30 31 32 1.0751 1.3789 1.3937 1.071 1.3854 1.4507 1.3833 1.1969 1.1971 1.0705 1.382 1.0717 1.389 1.5166 1.4005 1.0857 1.5472 0.9443 1.526 1.0807 1.4591 1.3995 1.0858 1.0865 0.9441 0.9956 1.3338 1.2021 1.5352 1.7752 1.0734 1.7765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 3 3 6 5 5 7 5 5 10 9 9 12 1 1 11 13 13 13 15 15 17 14 14 14 14 19 19 24 18 18 18 20 20 22 19 18 18 26 25 25 28 27 27 27 30 30 31 1 1 1 3 3 3 5 5 5 6 6 6 9 9 9 11 11 11 13 13 13 14 14 14 14 14 14 15 18 18 18 18 18 18 19 19 19 19 19 19 20 25 25 25 27 27 27 29 29 29 29 29 29 3 13 13 4 5 5 6 9 9 7 8 8 10 11 11 12 13 13 11 14 14 15 17 18 17 18 18 16 19 24 25 24 25 25 20 22 23 22 23 23 21 26 27 27 28 29 29 30 31 32 31 32 32 118.9816 120.0777 120.9374 120.9498 118.5127 120.5359 119.0232 121.846 119.129 118.2703 118.271 123.4587 120.3501 118.8431 120.8068 119.5237 120.6194 119.8569 119.2349 118.969 121.7632 109.4282 106.574 114.2062 109.6359 110.6853 106.1169 109.6756 115.0505 109.0608 108.9065 108.4287 107.7231 107.4099 108.5266 109.8533 108.1284 111.2927 110.8074 108.1806 109.4265 118.8358 122.1978 118.9554 124.9541 117.0944 117.9443 112.5162 107.7527 110.1565 107.5745 111.1012 107.5215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 13 13 2 2 3 3 1 1 4 4 3 3 9 9 3 3 6 6 5 5 10 10 9 9 12 12 1 1 1 11 11 11 13 17 18 13 13 13 15 15 15 17 17 17 14 14 14 24 24 24 25 25 25 14 14 19 19 24 24 18 22 23 18 18 26 26 25 25 25 28 28 28 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 25 25 25 25 27 27 27 27 27 27 3 3 3 3 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 20 20 20 27 27 27 27 29 29 29 29 29 29 4 5 4 5 11 14 11 14 6 9 6 9 7 8 7 8 10 11 10 11 12 13 12 13 1 14 1 14 15 17 18 15 17 18 16 16 16 19 24 25 19 24 25 19 24 25 20 22 23 20 22 23 20 22 23 26 27 26 27 26 27 21 21 21 28 29 28 29 30 31 32 30 31 32 -0.5457 178.9962 -179.8906 -0.3487 -178.4403 -0.4884 0.8974 178.8494 -179.7993 -0.3016 -0.2555 179.2422 179.3499 -0.7085 -0.1617 179.78 -179.6193 0.386 -0.1221 179.8832 -179.7914 0.1801 0.2139 -179.8145 -0.8089 -178.7015 179.1625 1.2699 -167.0636 -48.5901 68.2399 10.8344 129.3079 -113.8621 155.6974 39.1464 -77.582 70.8144 -51.2369 -168.1702 -53.2109 -175.2621 67.8045 -172.0921 65.8567 -51.0767 -70.4644 51.4182 169.2755 51.9271 173.8098 -68.3329 167.8768 -70.2405 47.6168 -95.2196 86.0015 30.1833 -148.5956 146.8001 -31.9788 169.651 48.6521 -71.7683 -1.7863 177.2089 179.4362 -1.5686 52.647 171.0665 -71.9164 -128.2853 -9.8658 107.1514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 32 1.00e+00 60 F Berny optimization. local minimum Step number 53 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00078 0.00103 0.00152 0.00251 0.00463 0.00543 0.00633 0.00972 0.01606 0.01919 0.01957 0.02174 0.02246 0.02284 0.02307 0.02314 0.02320 0.02338 0.03712 0.04023 0.04585 0.05262 0.05475 0.05875 0.06076 0.06154 0.07255 0.07973 0.08883 0.10639 0.11257 0.13653 0.14098 0.14642 0.15466 0.15962 0.15983 0.16028 0.16087 0.16294 0.17013 0.17771 0.18226 0.18715 0.20052 0.20383 0.21309 0.21991 0.22707 0.22975 0.23956 0.24363 0.24798 0.25008 0.25092 0.25587 0.26724 0.28111 0.28980 0.29319 0.30604 0.31522 0.34082 0.34993 0.35272 0.35335 0.35944 0.36564 0.36730 0.37010 0.37119 0.37138 0.37383 0.38561 0.43731 0.44565 0.45635 0.46375 0.47406 0.48194 0.48366 0.48815 0.51112 0.56939 0.58958 0.60061 0.85807 0.99458 1.06339 -3.81894706e-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 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 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 2.05205 2.62493 2.65236 2.04501 2.63820 2.76059 2.63630 2.33315 2.33329 2.04540 2.62797 2.04581 2.64717 2.86371 2.68445 2.07651 2.95049 1.82699 2.89327 2.06677 2.76788 2.68286 2.07406 2.07854 1.82521 1.91192 2.54762 2.31824 2.91435 3.40821 2.05242 3.41466 2.08060 2.09291 2.10963 2.11967 2.06955 2.09393 2.07804 2.12585 2.07927 2.06454 2.06428 2.15437 2.09147 2.07408 2.11764 2.09369 2.10531 2.08418 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-0.00276 0.01686 3.12875 -3.13857 -0.00479 -0.00562 3.12817 3.13454 -0.00818 0.00054 3.14101 -3.13337 0.00735 0.00041 3.14113 -3.13461 0.00233 0.00609 -3.14015 -0.01421 -3.12541 3.12276 0.01156 -2.91225 -0.82991 1.20129 0.19896 2.28131 -1.97068 2.85716 0.80712 -1.23165 1.21165 -0.90953 -2.94552 -0.94058 -3.06175 1.18544 -3.02575 1.13626 -0.89973 -1.28088 0.84213 2.89549 0.83768 2.96070 -1.26914 2.86898 -1.29119 0.76216 -1.71402 1.43991 0.46926 -2.66000 2.51850 -0.61076 2.79072 0.69617 -1.41562 -0.02712 3.07719 3.12678 -0.05210 0.68235 2.76395 -1.49380 -2.49385 -0.41225 1.61319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000029 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.453529e-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 1 1 1 3 3 5 5 6 6 9 9 11 11 13 14 14 14 15 18 18 18 19 19 19 20 25 25 27 27 29 29 29 2 3 13 4 5 6 9 7 8 10 11 12 13 14 15 17 18 16 19 24 25 20 22 23 21 26 27 28 29 30 31 32 1.0859 1.3891 1.4036 1.0822 1.3961 1.4608 1.3951 1.2346 1.2347 1.0824 1.3907 1.0826 1.4008 1.5154 1.4206 1.0988 1.5613 0.9668 1.5311 1.0937 1.4647 1.4197 1.0975 1.0999 0.9659 1.0117 1.3481 1.2268 1.5422 1.8035 1.0861 1.807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 3 3 6 5 5 7 5 5 10 9 9 12 1 1 11 13 13 13 15 15 17 14 14 14 14 19 19 24 18 18 18 20 20 22 19 18 18 26 25 25 28 27 27 27 30 30 31 1 1 1 3 3 3 5 5 5 6 6 6 9 9 9 11 11 11 13 13 13 14 14 14 14 14 14 15 18 18 18 18 18 18 19 19 19 19 19 19 20 25 25 25 27 27 27 29 29 29 29 29 29 3 13 13 4 5 5 6 9 9 7 8 8 10 11 11 12 13 13 11 14 14 15 17 18 17 18 18 16 19 24 25 24 25 25 20 22 23 22 23 23 21 26 27 27 28 29 29 30 31 32 31 32 32 119.2097 119.9146 120.8731 121.4483 118.5766 119.9732 119.0632 121.802 119.1334 118.2892 118.2744 123.4363 119.8321 118.8358 121.332 119.9598 120.6251 119.4145 119.2802 119.2299 121.4674 109.1582 107.2038 113.4199 110.1612 110.9875 105.7775 107.7847 114.1208 108.5472 109.3407 108.8179 108.5792 107.2145 108.002 109.1138 108.5219 111.7277 111.2465 108.1636 107.9107 119.2863 121.6594 119.0506 124.9031 117.1432 117.9208 113.8924 108.2514 109.1695 107.3167 111.0045 106.923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 13 2 2 3 3 1 1 4 4 3 3 9 9 3 3 6 6 5 5 10 10 9 9 12 12 1 1 1 11 11 11 13 17 18 13 13 13 15 15 15 17 17 17 14 14 14 24 24 24 25 25 25 14 14 19 19 24 24 18 22 23 18 18 26 26 25 25 25 28 28 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 25 25 25 25 27 27 27 27 27 3 3 3 3 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 20 20 20 27 27 27 27 29 29 29 29 29 4 5 4 5 11 14 11 14 6 9 6 9 7 8 7 8 10 11 10 11 12 13 12 13 1 14 1 14 15 17 18 15 17 18 16 16 16 19 24 25 19 24 25 19 24 25 20 22 23 20 22 23 20 22 23 26 27 26 27 26 27 21 21 21 28 29 28 29 30 31 32 30 31 -0.4991 178.9986 -179.9255 -0.4278 -178.4562 -0.1579 0.9662 179.2644 -179.8271 -0.2745 -0.3218 179.2308 179.5959 -0.4685 0.0312 179.9668 -179.5289 0.421 0.0233 179.9733 -179.6001 0.1338 0.349 -179.9171 -0.8142 -179.073 178.9212 0.6623 -166.8596 -47.55 68.8289 11.4001 130.7097 -112.9114 163.7024 46.2437 -70.5692 69.4224 -52.112 -168.7656 -53.891 -175.4253 67.9211 -173.3627 65.103 -51.5506 -73.3893 48.2506 165.899 47.9954 169.6353 -72.7163 164.3803 -73.9798 43.6686 -98.2053 82.5012 26.887 -152.4064 144.2999 -34.9936 159.8965 39.8878 -81.109 -1.5536 176.31 179.1513 -2.9851 39.0958 158.3628 -85.588 -142.8871 -23.62 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.03409999999997 AuxInfo=1/0/N:1;3;5;9;11;13;14;18;19;27;29;30;32;6;25;7;8;15;20;28;2;4;10;12;16;17;21;22;23;24;26;31/rA:32nC0H0C0H0C0N0O0O0C0H0C0H0C0C0O0H0H0C0C0O0H0H0H0H0N0H0C0O0C0Cl0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.021,1.044,-.307;-1.321,1.86,-.298;-3.367,1.317,-.184;-3.717,2.323,-.072;-4.262,.26,-.218;-5.681,.535,-.094;-6.443,-.387,-.137;-6.028,1.672,.047;-3.841,-1.048,-.377;-4.554,-1.846,-.406;-2.488,-1.303,-.497;-2.15,-2.312,-.624;-1.566,-.265,-.455;-.078,-.512,-.613;.133,-1.83,-1.037;.962,-1.891,-1.485;.271,.177,-1.376;.754,-.206,.655;.561,-1.188,1.807;-.719,-1.001,2.341;-.913,-1.701,2.944;.695,-2.205,1.451;1.324,-.987,2.554;.509,.786,1.007;2.17,-.207,.303;2.698,-1.04,.439;2.785,.877,-.172;2.252,1.933,-.386;4.292,.764,-.442;4.696,-.625,-1.471;4.599,1.652,-.961;5.186,.705,1.092; 0.000000 1.075145 0.000000 1.378903 2.119896 0.000000 2.137167 2.450767 1.071018 0.000000 2.375849 3.349012 1.385435 2.138764 0.000000 3.701358 4.561452 2.444222 2.656073 1.450711 0.000000 4.650886 5.595517 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-0.004378683 0.006988459 0.000452093 0.011428426 0.059650121 0.012820733 4 -1832.33985817 PT81704.400S 2021-10-16T12:16:33.000 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 C H C H C N O O C H C H C C O H H C C O H H H H N H C O C Cl H Cl -0.137710 0.119370 -0.096049 0.136174 0.250784 0.423697 -0.436500 -0.436322 -0.098173 0.134613 -0.120754 0.120182 0.130287 0.134471 -0.566031 0.333335 0.126811 0.048406 0.058130 -0.561002 0.331320 0.109857 0.106053 0.137480 -0.516734 0.296653 0.627845 -0.515002 -0.373396 -0.005463 0.241275 -0.003609 -0.00000 -19.15367 -19.14702 -14.57770 -14.38702 -10.32628 -10.32402 -10.25746 -10.25034 -10.24311 -10.24158 -10.22163 -10.21658 -10.21578 -10.20874 -10.20530 -9.48586 -9.48371 -7.25004 -7.24810 -7.23982 -7.23971 -7.23770 -7.23734 -1.22831 -1.06630 -1.05376 -1.03939 -1.02541 -0.95215 -0.91195 -0.88867 -0.83865 -0.82006 -0.78057 -0.76806 -0.72772 -0.70000 -0.66833 -0.63260 -0.62234 -0.60772 -0.58425 -0.56214 -0.53893 -0.53589 -0.53102 -0.52319 -0.51424 -0.50199 -0.49376 -0.48671 -0.46988 -0.46438 -0.45781 -0.45105 -0.44044 -0.43378 -0.42015 -0.40970 -0.40306 -0.38781 -0.38196 -0.36639 -0.35575 -0.35084 -0.33885 -0.33585 -0.32637 -0.32114 -0.31738 -0.31664 -0.30334 -0.29708 -0.28902 -0.28122 -0.27655 -0.26979 -0.25594 -0.09379 -0.03943 -0.02089 -0.02063 0.00261 0.05753 0.06839 0.07237 0.09023 0.10360 0.11657 0.12027 0.12677 0.14691 0.14852 0.15955 0.16459 0.17810 0.17931 0.19092 0.19467 0.20904 0.21255 0.22273 0.24168 0.25363 0.26553 0.26755 0.26942 0.30593 0.30761 0.32311 0.33808 0.35928 0.36411 0.38225 0.38814 0.41123 0.41667 0.42804 0.44488 0.47261 0.47595 0.48647 0.49115 0.50359 0.50589 0.51286 0.52114 0.52665 0.53374 0.54336 0.55990 0.56487 0.57086 0.57243 0.57661 0.58969 0.60738 0.60974 0.62427 0.63143 0.63475 0.64069 0.64989 0.66573 0.67502 0.69574 0.70196 0.70644 0.72772 0.73794 0.75175 0.75942 0.76662 0.77185 0.78375 0.79387 0.79582 0.80321 0.80814 0.82082 0.82408 0.82493 0.83004 0.84606 0.84692 0.85006 0.85557 0.86447 0.87589 0.88737 0.89298 0.90485 0.90998 0.92144 0.93175 0.93357 0.94107 0.94659 0.95022 0.97199 0.98302 0.98447 0.98691 0.98816 0.99983 1.02312 1.04439 1.05266 1.05571 1.06829 1.07994 1.10039 1.11382 1.12324 1.12643 1.14776 1.15123 1.18176 1.19595 1.21723 1.22973 1.25590 1.26636 1.27431 1.29428 1.31317 1.32588 1.34780 1.35092 1.36139 1.36313 1.37562 1.38694 1.41082 1.41903 1.42427 1.42704 1.43246 1.47535 1.48661 1.50010 1.51132 1.52847 1.60034 1.61010 1.62402 1.63972 1.68038 1.68565 1.70211 1.71497 1.72491 1.74590 1.75309 1.76869 1.77739 1.78347 1.79895 1.80714 1.80939 1.82549 1.83295 1.83670 1.86706 1.88505 1.88889 1.89634 1.90632 1.91412 1.91947 1.92693 1.92956 1.95860 1.96314 1.97465 1.97917 2.01028 2.01985 2.03401 2.04183 2.04968 2.06773 2.07692 2.08893 2.10821 2.11195 2.11569 2.13293 2.13708 2.16314 2.19352 2.22684 2.24246 2.25975 2.27153 2.28543 2.29532 2.30751 2.33450 2.35673 2.38378 2.38554 2.39690 2.40384 2.42015 2.43824 2.44824 2.44828 2.46507 2.49244 2.50774 2.51685 2.54370 2.56532 2.57640 2.58307 2.58865 2.59320 2.59964 2.61694 2.63680 2.64740 2.65309 2.65833 2.66466 2.67755 2.69871 2.71368 2.73966 2.74960 2.75870 2.78427 2.79466 2.82345 2.83282 2.86051 2.86515 2.88145 2.89069 2.90950 2.91934 2.97187 2.97968 3.00570 3.03473 3.04788 3.06361 3.08996 3.14903 3.19981 3.24807 3.27534 3.30496 3.33906 3.34640 3.35989 3.40119 3.45694 3.48304 3.50425 3.51855 3.52409 3.71704 3.79910 3.92523 3.96877 3.98698 4.03503 4.11257 4.12925 4.14651 4.16166 4.19594 4.24308 4.26654 4.31311 4.36368 4.42900 4.46815 4.50260 4.68343 4.73540 4.84704 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 C H C H C N O O C H C H C C O H H C C O H H H H N H C O C Cl H Cl -0.137471 0.123839 -0.096415 0.140815 0.254734 0.382855 -0.427511 -0.427360 -0.098381 0.139309 -0.121724 0.126151 0.130162 0.128526 -0.572016 0.336641 0.129689 0.055476 0.047486 -0.564895 0.335908 0.116904 0.107833 0.140217 -0.528666 0.304859 0.632967 -0.525743 -0.356869 -0.012517 0.244454 -0.009258 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5180 -4.8826 0.0802 8.9647 -180.5729 -125.5092 -122.7965 1.1041 -2.4872 -6.4871 -37.6133 17.4503 20.1630 1.1041 -2.4872 -6.4871 349.2689 -44.2104 1.9071 1.7431 -55.5557 -27.2451 3.9655 -20.7272 9.2267 2.3193 -13763.3834 -1043.2112 -709.3469 241.1030 -72.0089 -65.2995 -42.5661 -60.4445 -69.6240 -2037.9430 -1868.7972 -257.7755 -56.3080 -33.9144 -4.3515 0 -1832.3398582 5.704E-9 2.602E-6 -27.9645963,12.9739038,14.9906925,0.8208768,-1.8491621,-4.8229803 C01 [X(C11H12Cl2N2O5)] 2.957791 -1.9209473 0.0315665 0.000000384 0.000001311 0.000002438 0.000000551 0.000001094 0.000004731 0.000000383 0.000001149 0.000002612 0.000000550 0.000000923 0.000004975 0.000000161 0.000001435 -0.000000366 0.000000260 0.000001515 -0.000000220 -0.000000034 0.000001635 -0.000002859 0.000000362 0.000000896 0.000002539 -0.000000052 0.000001884 -0.000003473 -0.000000157 0.000002061 -0.000005722 -0.000000032 0.000001911 -0.000003614 -0.000000163 0.000002223 -0.000005978 0.000000175 0.000001633 -0.000000638 0.000000202 0.000001791 -0.000000644 0.000000082 0.000002877 -0.000003987 0.000000257 0.000003523 -0.000003786 0.000000618 0.000003502 0.000001170 -0.000000143 -0.000001556 0.000000250 -0.000000826 -0.000004340 -0.000002356 -0.000000962 -0.000005482 -0.000002135 -0.000001342 -0.000006589 -0.000004184 -0.000000898 -0.000003344 -0.000004797 -0.000001100 -0.000006366 -0.000001737 -0.000000142 -0.000002481 0.000002654 -0.000000106 -0.000001110 0.000000766 -0.000000324 -0.000001551 -0.000001098 0.000000273 -0.000000027 0.000003727 0.000000595 0.000000889 0.000006088 0.000000446 0.000000355 0.000004065 0.000000285 0.000001739 0.000000246 0.000000806 0.000002118 0.000005959 -0.000000107 -0.000003617 0.000005376 311.03409999999997 AuxInfo=1/0/N:1;3;5;9;11;13;14;18;19;27;29;30;32;6;25;7;8;15;20;28;2;4;10;12;16;17;21;22;23;24;26;31/rA:32nC0H0C0H0C0N0O0O0C0H0C0H0C0C0O0H0H0C0C0O0H0H0H0H0N0H0C0O0C0Cl0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0128,1.065,-.2949;-1.3048,1.8883,-.2846;-3.3672,1.3338,-.144;-3.7307,2.3441,-.0084;-4.2678,.2677,-.1805;-5.695,.5387,-.0267;-6.4794,-.4139,-.0689;-6.0536,1.7084,.1399;-3.8427,-1.0476,-.3691;-4.5694,-1.8492,-.3997;-2.4827,-1.2985,-.5154;-2.1333,-2.3115,-.6691;-1.5549,-.2499,-.4716;-.0707,-.499,-.6495;.1272,-1.8286,-1.1088;1.0261,-1.8892,-1.4593;.2917,.2184,-1.3988;.7639,-.2231,.6409;.5238,-1.2304,1.7686;-.7535,-.9656,2.3289;-1.0426,-1.7592,2.7975;.5858,-2.2476,1.3611;1.3201,-1.1122,2.5182;.5203,.779,1.0052;2.1899,-.228,.3066;2.7349,-1.0637,.4749;2.7999,.8587,-.2077;2.2418,1.9198,-.4675;4.3218,.7676,-.4396;4.8715,-.8341,-1.0604;4.5985,1.5132,-1.1793;5.182,1.1994,1.0897; Gaussian 16 GINC-MILES GMALLOCI remark line goes here 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 0 311.03409999999997 AuxInfo=1/0/N:1;3;5;9;11;13;14;18;19;27;29;30;32;6;25;7;8;15;20;28;2;4;10;12;16;17;21;22;23;24;26;31/rA:32nC0H0C0H0C0N0O0O0C0H0C0H0C0C0O0H0H0C0C0O0H0H0H0H0N0H0C0O0C0Cl0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0128,1.065,-.2949;-1.3048,1.8883,-.2846;-3.3672,1.3338,-.144;-3.7307,2.3441,-.0084;-4.2678,.2677,-.1805;-5.695,.5387,-.0267;-6.4794,-.4139,-.0689;-6.0536,1.7084,.1399;-3.8427,-1.0476,-.3691;-4.5694,-1.8492,-.3997;-2.4827,-1.2985,-.5154;-2.1333,-2.3115,-.6691;-1.5549,-.2499,-.4716;-.0707,-.499,-.6495;.1272,-1.8286,-1.1088;1.0261,-1.8892,-1.4593;.2917,.2184,-1.3988;.7639,-.2231,.6409;.5238,-1.2304,1.7686;-.7535,-.9656,2.3289;-1.0426,-1.7592,2.7975;.5858,-2.2476,1.3611;1.3201,-1.1122,2.5182;.5203,.779,1.0052;2.1899,-.228,.3066;2.7349,-1.0637,.4749;2.7999,.8587,-.2077;2.2418,1.9198,-.4675;4.3218,.7676,-.4396;4.8715,-.8341,-1.0604;4.5985,1.5132,-1.1793;5.182,1.1994,1.0897; remark line goes here 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 1 1 1 3 3 5 5 6 6 9 9 11 11 13 14 14 14 15 18 18 18 19 19 19 20 25 25 27 27 29 29 29 2 3 13 4 5 6 9 7 8 10 11 12 13 14 15 17 18 16 19 24 25 20 22 23 21 26 27 28 29 30 31 32 1.0859 1.3891 1.4036 1.0822 1.3961 1.4608 1.3951 1.2346 1.2347 1.0824 1.3907 1.0826 1.4008 1.5154 1.4206 1.0988 1.5613 0.9668 1.5311 1.0937 1.4647 1.4197 1.0975 1.0999 0.9659 1.0117 1.3481 1.2268 1.5422 1.8035 1.0861 1.807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 3 3 6 5 5 7 5 5 10 9 9 12 1 1 11 13 13 13 15 15 17 14 14 14 14 19 19 24 18 18 18 20 20 22 19 18 18 26 25 25 28 27 27 27 30 30 31 1 1 1 3 3 3 5 5 5 6 6 6 9 9 9 11 11 11 13 13 13 14 14 14 14 14 14 15 18 18 18 18 18 18 19 19 19 19 19 19 20 25 25 25 27 27 27 29 29 29 29 29 29 3 13 13 4 5 5 6 9 9 7 8 8 10 11 11 12 13 13 11 14 14 15 17 18 17 18 18 16 19 24 25 24 25 25 20 22 23 22 23 23 21 26 27 27 28 29 29 30 31 32 31 32 32 119.2097 119.9146 120.8731 121.4483 118.5766 119.9732 119.0632 121.802 119.1334 118.2892 118.2744 123.4363 119.8321 118.8358 121.332 119.9598 120.6251 119.4145 119.2802 119.2299 121.4674 109.1582 107.2038 113.4199 110.1612 110.9875 105.7775 107.7847 114.1208 108.5472 109.3407 108.8179 108.5792 107.2145 108.002 109.1138 108.5219 111.7277 111.2465 108.1636 107.9107 119.2863 121.6594 119.0506 124.9031 117.1432 117.9208 113.8924 108.2514 109.1695 107.3167 111.0045 106.923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 13 13 2 2 3 3 1 1 4 4 3 3 9 9 3 3 6 6 5 5 10 10 9 9 12 12 1 1 1 11 11 11 13 17 18 13 13 13 15 15 15 17 17 17 14 14 14 24 24 24 25 25 25 14 14 19 19 24 24 18 22 23 18 18 26 26 25 25 25 28 28 28 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 25 25 25 25 27 27 27 27 27 27 3 3 3 3 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 20 20 20 27 27 27 27 29 29 29 29 29 29 4 5 4 5 11 14 11 14 6 9 6 9 7 8 7 8 10 11 10 11 12 13 12 13 1 14 1 14 15 17 18 15 17 18 16 16 16 19 24 25 19 24 25 19 24 25 20 22 23 20 22 23 20 22 23 26 27 26 27 26 27 21 21 21 28 29 28 29 30 31 32 30 31 32 -0.4991 178.9986 -179.9255 -0.4278 -178.4562 -0.1579 0.9662 179.2644 -179.8271 -0.2745 -0.3218 179.2308 179.5959 -0.4685 0.0312 179.9668 -179.5289 0.421 0.0233 179.9733 -179.6001 0.1338 0.349 -179.9171 -0.8142 -179.073 178.9212 0.6623 -166.8596 -47.55 68.8289 11.4001 130.7097 -112.9114 163.7024 46.2437 -70.5692 69.4224 -52.112 -168.7656 -53.891 -175.4253 67.9211 -173.3627 65.103 -51.5506 -73.3893 48.2506 165.899 47.9954 169.6353 -72.7163 164.3803 -73.9798 43.6686 -98.2053 82.5012 26.887 -152.4064 144.2999 -34.9936 159.8965 39.8878 -81.109 -1.5536 176.31 179.1513 -2.9851 39.0958 158.3628 -85.588 -142.8871 -23.62 92.4292 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00090 0.00106 0.00191 0.00316 0.00327 0.00426 0.00513 0.00571 0.01625 0.01756 0.01773 0.01789 0.01967 0.02146 0.02302 0.02485 0.02786 0.02805 0.03981 0.04049 0.04838 0.04889 0.05154 0.05429 0.05573 0.06342 0.07113 0.07296 0.09797 0.10393 0.10811 0.11082 0.11310 0.11708 0.12335 0.12531 0.13015 0.13448 0.14901 0.15084 0.16006 0.16197 0.17367 0.17468 0.17702 0.18137 0.18764 0.19208 0.19537 0.20503 0.21293 0.21842 0.21972 0.22741 0.23296 0.24339 0.24864 0.25758 0.26882 0.29226 0.30108 0.31141 0.31865 0.32115 0.32988 0.33710 0.34485 0.34845 0.35696 0.36064 0.36135 0.36842 0.37268 0.38102 0.38227 0.39322 0.39587 0.42695 0.44732 0.46404 0.46977 0.47118 0.48862 0.51772 0.52479 0.52760 0.58102 0.76134 0.81738 Angle between quadratic step and forces= 77.49 degrees. 1 2 0.00000244 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 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 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 2.05205 2.62493 2.65236 2.04501 2.63820 2.76059 2.63630 2.33315 2.33329 2.04540 2.62797 2.04581 2.64717 2.86371 2.68445 2.07651 2.95049 1.82699 2.89327 2.06677 2.76788 2.68286 2.07406 2.07854 1.82521 1.91192 2.54762 2.31824 2.91435 3.40821 2.05242 3.41466 2.08060 2.09291 2.10963 2.11967 2.06955 2.09393 2.07804 2.12585 2.07927 2.06454 2.06428 2.15437 2.09147 2.07408 2.11764 2.09369 2.10531 2.08418 2.08183 2.08095 2.12001 1.90517 1.87106 1.97955 1.92268 1.93710 1.84617 1.88120 1.99178 1.89451 1.90836 1.89923 1.89506 1.87125 1.88499 1.90440 1.89407 1.95002 1.94162 1.88781 1.88340 2.08194 2.12336 2.07783 2.17997 2.04453 2.05811 1.98780 1.88934 1.90537 1.87303 1.93739 1.86616 -0.00871 3.12412 -3.14029 -0.00747 -3.11465 -0.00276 0.01686 3.12875 -3.13857 -0.00479 -0.00562 3.12817 3.13454 -0.00818 0.00054 3.14101 -3.13337 0.00735 0.00041 3.14113 -3.13461 0.00233 0.00609 -3.14015 -0.01421 -3.12541 3.12276 0.01156 -2.91225 -0.82990 1.20129 0.19897 2.28132 -1.97068 2.85715 0.80711 -1.23166 1.21165 -0.90953 -2.94551 -0.94057 -3.06175 1.18545 -3.02575 1.13626 -0.89973 -1.28089 0.84213 2.89548 0.83768 2.96069 -1.26914 2.86898 -1.29119 0.76216 -1.71401 1.43992 0.46927 -2.65999 2.51851 -0.61075 2.79072 0.69617 -1.41562 -0.02712 3.07719 3.12678 -0.05210 0.68235 2.76395 -1.49379 -2.49385 -0.41225 1.61319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.05205 2.62493 2.65236 2.04501 2.63820 2.76059 2.63630 2.33314 2.33329 2.04540 2.62797 2.04581 2.64717 2.86371 2.68445 2.07651 2.95049 1.82699 2.89327 2.06677 2.76788 2.68286 2.07406 2.07854 1.82521 1.91192 2.54762 2.31824 2.91435 3.40821 2.05242 3.41466 2.08060 2.09291 2.10963 2.11967 2.06955 2.09393 2.07804 2.12585 2.07927 2.06454 2.06428 2.15437 2.09147 2.07408 2.11764 2.09369 2.10531 2.08418 2.08183 2.08095 2.12001 1.90517 1.87106 1.97955 1.92268 1.93710 1.84617 1.88120 1.99178 1.89451 1.90836 1.89923 1.89506 1.87125 1.88499 1.90440 1.89406 1.95002 1.94162 1.88781 1.88340 2.08194 2.12336 2.07783 2.17997 2.04453 2.05811 1.98780 1.88934 1.90537 1.87303 1.93739 1.86616 -0.00871 3.12412 -3.14029 -0.00747 -3.11465 -0.00276 0.01686 3.12875 -3.13858 -0.00479 -0.00562 3.12817 3.13454 -0.00817 0.00055 3.14102 -3.13337 0.00735 0.00041 3.14113 -3.13461 0.00234 0.00609 -3.14015 -0.01421 -3.12541 3.12276 0.01156 -2.91225 -0.82991 1.20129 0.19897 2.28131 -1.97068 2.85715 0.80711 -1.23166 1.21165 -0.90953 -2.94552 -0.94058 -3.06175 1.18544 -3.02575 1.13626 -0.89973 -1.28088 0.84213 2.89548 0.83768 2.96070 -1.26914 2.86898 -1.29119 0.76216 -1.71401 1.43992 0.46927 -2.65999 2.51851 -0.61075 2.79072 0.69618 -1.41562 -0.02712 3.07719 3.12678 -0.05210 0.68235 2.76395 -1.49379 -2.49385 -0.41225 1.61319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000009 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.278093e-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 1 1 1 3 3 5 5 6 6 9 9 11 11 13 14 14 14 15 18 18 18 19 19 19 20 25 25 27 27 29 29 29 2 3 13 4 5 6 9 7 8 10 11 12 13 14 15 17 18 16 19 24 25 20 22 23 21 26 27 28 29 30 31 32 1.0859 1.3891 1.4036 1.0822 1.3961 1.4608 1.3951 1.2346 1.2347 1.0824 1.3907 1.0826 1.4008 1.5154 1.4206 1.0988 1.5613 0.9668 1.5311 1.0937 1.4647 1.4197 1.0975 1.0999 0.9659 1.0117 1.3481 1.2268 1.5422 1.8035 1.0861 1.807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 3 3 6 5 5 7 5 5 10 9 9 12 1 1 11 13 13 13 15 15 17 14 14 14 14 19 19 24 18 18 18 20 20 22 19 18 18 26 25 25 28 27 27 27 30 30 31 1 1 1 3 3 3 5 5 5 6 6 6 9 9 9 11 11 11 13 13 13 14 14 14 14 14 14 15 18 18 18 18 18 18 19 19 19 19 19 19 20 25 25 25 27 27 27 29 29 29 29 29 29 3 13 13 4 5 5 6 9 9 7 8 8 10 11 11 12 13 13 11 14 14 15 17 18 17 18 18 16 19 24 25 24 25 25 20 22 23 22 23 23 21 26 27 27 28 29 29 30 31 32 31 32 32 119.2097 119.9146 120.8731 121.4483 118.5766 119.9732 119.0632 121.802 119.1334 118.2892 118.2744 123.4363 119.8321 118.8358 121.332 119.9598 120.6251 119.4145 119.2802 119.2299 121.4674 109.1582 107.2038 113.4199 110.1612 110.9875 105.7775 107.7847 114.1208 108.5472 109.3407 108.8179 108.5792 107.2145 108.002 109.1138 108.5219 111.7277 111.2465 108.1636 107.9107 119.2863 121.6594 119.0506 124.9031 117.1432 117.9208 113.8924 108.2514 109.1695 107.3167 111.0045 106.923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 13 2 2 3 3 1 1 4 4 3 3 9 9 3 3 6 6 5 5 10 10 9 9 12 12 1 1 1 11 11 11 13 17 18 13 13 13 15 15 15 17 17 17 14 14 14 24 24 24 25 25 25 14 14 19 19 24 24 18 22 23 18 18 26 26 25 25 25 28 28 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 25 25 25 25 27 27 27 27 27 3 3 3 3 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 20 20 20 27 27 27 27 29 29 29 29 29 4 5 4 5 11 14 11 14 6 9 6 9 7 8 7 8 10 11 10 11 12 13 12 13 1 14 1 14 15 17 18 15 17 18 16 16 16 19 24 25 19 24 25 19 24 25 20 22 23 20 22 23 20 22 23 26 27 26 27 26 27 21 21 21 28 29 28 29 30 31 32 30 31 -0.4991 178.9986 -179.9255 -0.4278 -178.4562 -0.1579 0.9662 179.2644 -179.8271 -0.2745 -0.3218 179.2308 179.5959 -0.4685 0.0312 179.9668 -179.5289 0.421 0.0233 179.9733 -179.6001 0.1338 0.349 -179.9171 -0.8142 -179.073 178.9212 0.6623 -166.8596 -47.55 68.8289 11.4001 130.7097 -112.9114 163.7024 46.2437 -70.5692 69.4224 -52.112 -168.7656 -53.891 -175.4253 67.9211 -173.3627 65.103 -51.5506 -73.3893 48.2506 165.899 47.9954 169.6353 -72.7163 164.3803 -73.9798 43.6686 -98.2053 82.5012 26.887 -152.4064 144.2999 -34.9936 159.8965 39.8878 -81.109 -1.5536 176.31 179.1513 -2.9851 39.0958 158.3628 -85.588 -142.8871 -23.62 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 32 32 32 1.00e+00 60 F 0.000000 1.085900 0.000000 1.389052 2.140289 0.000000 2.160807 2.483716 1.082173 0.000000 2.394511 3.378833 1.396076 2.151673 0.000000 3.729260 4.600198 2.462623 2.668053 1.460844 0.000000 4.710416 5.667666 3.570065 3.894277 2.316889 1.234647 0.000000 4.114701 4.771121 2.727157 2.412913 2.316774 1.234722 2.174594 0.000000 2.795901 3.881683 2.438848 3.412671 1.395069 2.462648 2.728318 3.569688 0.000000 3.878077 4.963807 3.412059 4.294208 2.149437 2.666108 2.411964 3.892354 1.082378 0.000000 2.419820 3.405319 2.801692 3.883673 2.398241 3.732695 4.117670 4.714028 1.390664 2.161228 0.000000 3.399374 4.298004 3.884231 4.966213 3.383377 4.606786 4.780147 5.673033 2.147013 2.494180 1.082598 0.000000 1.403569 2.160876 2.429060 3.417251 2.777164 4.238007 4.943658 4.944447 2.425082 3.413238 1.400824 2.150334 0.000000 2.518681 2.712044 3.805530 4.678627 4.292257 5.753066 6.435491 6.425802 3.822012 4.703599 2.544615 2.745943 1.515412 0.000000 3.689828 4.067538 4.810670 5.788340 4.956969 6.377505 6.835852 7.229880 4.113009 4.749813 2.728455 2.352910 2.393197 1.420551 0.000000 4.395310 4.591613 5.605364 6.530961 5.857755 7.288426 7.774482 8.100814 5.059896 5.695108 3.681292 3.284011 3.213181 1.947217 0.966801 0.000000 2.691875 2.564906 4.025760 4.757229 4.719729 6.150310 6.929368 6.697075 4.444847 5.376209 3.283121 3.579657 2.118717 1.098842 2.073989 2.232781 0.000000 3.200860 3.097430 4.484044 5.216661 5.121904 6.537884 7.280480 7.103537 4.787578 5.671982 3.610281 3.804171 2.571983 1.561334 2.458560 2.693621 2.139673 0.000000 3.995261 4.157630 5.037254 5.834037 5.385466 6.710211 7.286137 7.385917 4.865156 5.570054 3.776325 3.764537 3.209488 2.595319 2.965582 3.332527 3.490770 1.531053 0.000000 3.548803 3.908832 4.270159 5.028022 4.490942 5.677172 6.232104 6.327156 4.102297 4.773574 3.345277 3.564178 2.999495 3.091060 3.652102 4.286067 4.048451 2.388144 1.419708 0.000000 4.298920 4.782458 4.860349 5.651189 4.835163 5.907729 6.291609 6.648064 4.286507 4.761169 3.641634 3.675906 3.636911 3.796634 4.078276 4.734645 4.827020 3.205308 1.947269 0.965857 0.000000 4.524304 4.836178 5.542472 6.449178 5.679892 7.009891 7.438037 7.824533 4.903619 5.462199 3.719958 3.394053 3.454297 2.744330 2.546861 2.876984 3.712819 2.156203 1.097547 2.091377 2.225655 0.000000 4.874658 4.873219 5.919560 6.621175 6.357012 7.642873 8.246935 8.245182 5.915635 6.613871 4.868103 4.850058 4.236428 3.513421 3.884713 4.063262 4.262668 2.150315 1.099914 2.087377 2.465559 1.779626 0.000000 2.861648 2.495016 4.091644 4.641976 4.959171 6.304982 7.181357 6.695430 4.925528 5.897968 3.955512 4.404112 2.746948 2.172616 3.379751 3.667249 2.478990 1.093690 2.149543 2.533469 3.478118 3.048165 2.550537 0.000000 4.438141 4.128113 5.790046 6.462860 6.495029 7.929151 8.679421 8.469551 6.125444 6.986826 4.863664 4.897303 3.824857 2.469384 2.969888 2.689311 2.590495 1.464697 2.432790 3.646614 4.358746 2.786449 2.535653 2.071152 0.000000 5.259730 5.060608 6.585354 7.324600 7.158181 8.595478 9.253115 9.221376 6.631523 7.398270 5.315919 5.154135 4.467640 3.074769 3.145373 2.709676 3.335159 2.149133 2.567170 3.951679 4.488620 2.608776 2.485736 2.929294 1.011743 0.000000 4.817939 4.232538 6.185736 6.700314 7.092413 8.502858 9.367139 8.900954 6.912613 7.853408 5.714377 5.882173 4.501400 3.206043 3.895790 3.502004 2.849472 2.456757 3.667559 4.731728 5.536199 4.124673 3.674864 2.583388 1.348143 2.041019 0.000000 4.343057 3.551422 5.648809 6.005055 6.722081 8.068104 9.036763 8.320258 6.770236 7.784722 5.716684 6.089860 4.372893 3.351287 4.351255 4.119513 2.750384 2.829271 4.227985 5.011735 5.914607 4.842928 4.353954 2.536495 2.283650 3.167416 1.226759 0.000000 6.343301 5.739252 7.715565 8.216694 8.608067 10.027967 10.871940 10.434103 8.364182 9.268385 7.111691 7.155589 5.964216 4.576285 4.978277 4.354312 4.178902 3.848081 4.826321 6.035547 6.755796 5.127589 4.614375 4.066832 2.468390 2.590026 1.542208 2.378051 0.000000 7.182389 6.794106 8.568354 9.230646 9.247431 10.705349 11.401843 11.281084 8.744203 9.518281 7.388995 7.169619 6.479677 4.970553 4.847720 4.007418 4.711325 4.487763 5.202207 6.568519 7.121526 5.121450 5.049350 5.079504 3.070299 2.641028 2.807893 3.853697 1.803546 0.000000 6.685217 5.982439 8.034697 8.451948 9.008846 10.403540 11.298880 10.735201 8.858185 9.796067 7.647832 7.759234 6.439941 5.111799 5.582586 4.941325 4.502502 4.586019 5.728921 6.862621 7.638396 6.057984 5.595673 4.684254 3.322735 3.584633 2.146433 2.495176 1.086096 2.366112 0.000000 7.328080 6.666452 8.638825 9.052712 9.580186 10.954081 11.829278 11.287132 9.413921 10.324799 8.219679 8.302614 7.065626 5.787881 6.289135 5.771297 5.573977 4.663056 5.297494 6.438400 7.100368 5.751558 4.722086 4.681352 3.406316 3.389348 2.733792 3.404237 1.806960 2.975594 2.363735 0.000000 0.7509408 0.1012332 0.0985327 1 -1832.33985817 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.39D-14 1.01D-09 XBig12= 2.55D+02 1.02D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.39D-14 1.01D-09 XBig12= 8.99D+01 3.78D+00. 96 vectors produced by pass 2 Test12= 2.39D-14 1.01D-09 XBig12= 6.64D-01 1.32D-01. 96 vectors produced by pass 3 Test12= 2.39D-14 1.01D-09 XBig12= 2.81D-03 6.29D-03. 96 vectors produced by pass 4 Test12= 2.39D-14 1.01D-09 XBig12= 7.55D-06 2.38D-04. 92 vectors produced by pass 5 Test12= 2.39D-14 1.01D-09 XBig12= 7.66D-09 1.23D-05. 16 vectors produced by pass 6 Test12= 2.39D-14 1.01D-09 XBig12= 6.60D-12 4.10D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 1.01D-09 XBig12= 5.93D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.01D-15 Solved reduced A of dimension 591 with 99 vectors. Isotropic polarizability for W= 0.000000 217.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT14703.800S 2021-10-16T12:21:19.000 -19.15367 -19.14702 -14.57770 -14.38702 -10.32628 -10.32402 -10.25746 -10.25034 -10.24311 -10.24158 -10.22163 -10.21658 -10.21578 -10.20874 -10.20530 -9.48586 -9.48371 -7.25004 -7.24810 -7.23982 -7.23971 -7.23770 -7.23734 -1.22831 -1.06630 -1.05376 -1.03939 -1.02541 -0.95215 -0.91195 -0.88867 -0.83865 -0.82006 -0.78057 -0.76806 -0.72772 -0.70000 -0.66833 -0.63260 -0.62234 -0.60772 -0.58425 -0.56214 -0.53893 -0.53589 -0.53102 -0.52319 -0.51424 -0.50199 -0.49376 -0.48670 -0.46988 -0.46438 -0.45781 -0.45105 -0.44044 -0.43378 -0.42015 -0.40970 -0.40306 -0.38781 -0.38196 -0.36639 -0.35575 -0.35084 -0.33885 -0.33585 -0.32637 -0.32114 -0.31738 -0.31664 -0.30334 -0.29708 -0.28902 -0.28122 -0.27655 -0.26979 -0.25594 -0.09379 -0.03943 -0.02089 -0.02063 0.00261 0.05753 0.06839 0.07237 0.09023 0.10360 0.11657 0.12027 0.12677 0.14691 0.14852 0.15955 0.16459 0.17810 0.17931 0.19092 0.19467 0.20904 0.21255 0.22273 0.24168 0.25363 0.26553 0.26755 0.26942 0.30593 0.30761 0.32311 0.33808 0.35928 0.36411 0.38225 0.38814 0.41123 0.41667 0.42804 0.44488 0.47261 0.47595 0.48647 0.49115 0.50359 0.50589 0.51286 0.52114 0.52665 0.53374 0.54336 0.55990 0.56487 0.57086 0.57243 0.57661 0.58969 0.60738 0.60974 0.62427 0.63143 0.63475 0.64069 0.64989 0.66573 0.67502 0.69574 0.70196 0.70644 0.72772 0.73794 0.75175 0.75942 0.76662 0.77185 0.78375 0.79387 0.79582 0.80321 0.80814 0.82082 0.82408 0.82493 0.83004 0.84606 0.84692 0.85006 0.85557 0.86447 0.87589 0.88737 0.89298 0.90485 0.90998 0.92144 0.93175 0.93357 0.94107 0.94659 0.95022 0.97199 0.98302 0.98447 0.98691 0.98816 0.99983 1.02312 1.04439 1.05266 1.05571 1.06829 1.07994 1.10039 1.11382 1.12324 1.12643 1.14776 1.15123 1.18176 1.19595 1.21723 1.22973 1.25590 1.26636 1.27431 1.29428 1.31317 1.32588 1.34780 1.35092 1.36139 1.36313 1.37562 1.38694 1.41082 1.41903 1.42427 1.42704 1.43246 1.47535 1.48661 1.50010 1.51132 1.52847 1.60034 1.61010 1.62402 1.63972 1.68038 1.68565 1.70211 1.71497 1.72491 1.74590 1.75309 1.76869 1.77739 1.78347 1.79895 1.80715 1.80939 1.82549 1.83295 1.83670 1.86706 1.88505 1.88889 1.89634 1.90632 1.91412 1.91947 1.92693 1.92956 1.95860 1.96314 1.97465 1.97917 2.01028 2.01985 2.03401 2.04183 2.04968 2.06773 2.07692 2.08893 2.10821 2.11195 2.11569 2.13293 2.13708 2.16314 2.19352 2.22684 2.24246 2.25975 2.27153 2.28543 2.29532 2.30751 2.33450 2.35673 2.38378 2.38554 2.39690 2.40384 2.42015 2.43824 2.44824 2.44828 2.46507 2.49244 2.50774 2.51685 2.54370 2.56532 2.57640 2.58307 2.58865 2.59320 2.59964 2.61694 2.63680 2.64740 2.65309 2.65833 2.66466 2.67755 2.69871 2.71368 2.73966 2.74960 2.75870 2.78427 2.79466 2.82345 2.83282 2.86051 2.86515 2.88145 2.89069 2.90950 2.91934 2.97187 2.97968 3.00570 3.03473 3.04788 3.06361 3.08996 3.14903 3.19981 3.24807 3.27534 3.30496 3.33906 3.34640 3.35989 3.40119 3.45694 3.48304 3.50425 3.51855 3.52409 3.71704 3.79910 3.92523 3.96877 3.98698 4.03503 4.11257 4.12925 4.14651 4.16166 4.19594 4.24308 4.26654 4.31311 4.36368 4.42900 4.46815 4.50260 4.68343 4.73540 4.84704 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 C H C H C N O O C H C H C C O H H C C O H H H H N H C O C Cl H Cl -0.137471 0.123839 -0.096415 0.140815 0.254733 0.382854 -0.427508 -0.427362 -0.098381 0.139309 -0.121723 0.126151 0.130162 0.128526 -0.572015 0.336641 0.129689 0.055475 0.047485 -0.564894 0.335908 0.116904 0.107833 0.140218 -0.528667 0.304859 0.632968 -0.525743 -0.356868 -0.012517 0.244454 -0.009258 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 7 8 9 11 13 14 15 18 19 20 25 27 28 29 30 32 C C C N O O C C C C O C C O N C O C Cl Cl -0.013632 0.044401 0.254733 0.382854 -0.427508 -0.427362 0.040928 0.004427 0.130162 0.258215 -0.235373 0.195693 0.272223 -0.228986 -0.223808 0.632968 -0.525743 -0.112414 -0.012517 -0.009258 -0.00000 294.617 -5.807 225.639 -8.577 13.350 133.079 317.952 -6.745 308.573 -9.246 18.077 158.332 -9.0990 -4.2692 -0.0025 -0.0021 -0.0006 4.4326 11.7137 20.4002 28.0230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5308 18.3016 28.0096 38.7033 48.9215 59.1522 65.4059 77.6009 111.9953 121.9588 132.3527 155.8758 178.4159 227.5532 239.7176 262.5089 271.9013 279.3685 290.2465 305.1029 362.8024 380.1385 409.4211 418.6969 457.2058 491.7136 505.5037 533.7531 540.1469 626.7700 640.7351 662.0188 671.8778 700.5255 724.1728 751.7253 755.1000 797.0804 823.2658 851.3892 853.5878 883.9968 890.5962 963.3937 992.7398 994.9079 1005.2087 1029.3968 1074.5604 1098.4994 1107.0841 1121.5540 1129.6852 1141.1263 1190.4589 1205.2720 1229.8498 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