Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 113 113 528 (6D, 7F) 6-31G(d,p) 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] C1[X(C19H17ClN3O5S)] RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test SCF=XQC 417.73839999999973 -1 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;3;4;5;6;7;2;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.482,-1.6358,2.4795;-1.2813,1.0013,-1.5678;-1.6354,.0439,2.7183;-5.3256,-.9998,-.1037;-5.0798,.8265,1.238;1.5874,2.8423,-.3839;5.0382,.4232,-.5387;-2.4799,.9999,.7325;.6972,1.062,.7791;4.3554,-.7869,-.5155;-1.5978,1.906,-.0088;-2.9663,.2107,-1.4961;-3.1886,-.0378,.0113;-.571,1.7234,1.1171;-1.612,.7885,1.7646;-3.9699,1.1793,-2.1367;-2.933,-1.103,-2.2791;-4.6135,.0047,.4631;1.7032,1.691,.0352;2.9261,.9104,-.1954;3.0774,-.4588,-.3056;4.158,1.4381,-.3435;2.069,-1.4828,-.2228;4.7215,2.7951,-.3398;1.7242,-2.0809,.9894;1.4292,-1.8727,-1.3994;.7401,-3.0688,1.0248;.4449,-2.8604,-1.3641;.1004,-3.4584,-.1519;.8894,.1161,1.0766;-1.8408,2.9561,-.1712;-2.819,-1.0322,.2616;-.0915,2.5711,1.6066;-4.5161,1.7065,-1.3545;-3.4351,1.9,-2.7553;-4.6712,.6193,-2.7553;-2.9118,-1.9409,-1.5822;-3.8215,-1.1746,-2.9065;-2.0421,-1.1296,-2.9065;4.8598,3.1283,.6888;5.6833,2.7905,-.8527;4.0394,3.4732,-.8527;1.6985,-1.4055,-2.3466;.471,-3.5363,1.972;-.055,-3.1649,-2.2836;-.6688,-4.2302,-.1242; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 22 23 23 24 24 24 25 26 26 27 27 28 28 29 25 11 12 15 18 18 19 10 22 11 13 15 14 19 30 21 14 31 13 16 17 18 32 15 33 34 35 36 37 38 39 20 21 22 23 24 25 26 40 41 42 27 28 43 29 44 29 45 46 1.73 1.8301 1.8626 1.2102 1.3555 1.222 1.2307 1.3896 1.3575 1.4658 1.4489 1.365 1.4697 1.4004 1.01 1.336 1.5347 1.09 1.5438 1.5349 1.5297 1.4954 1.09 1.5417 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.469 1.3819 1.3483 1.4395 1.4694 1.395 1.3949 1.09 1.09 1.09 1.3949 1.3949 1.09 1.3949 1.09 1.3949 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 11 10 11 11 13 14 14 19 7 2 2 2 8 8 14 2 2 2 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 3 3 8 12 12 12 34 34 35 12 12 12 37 37 38 4 4 5 6 6 9 19 19 21 10 10 20 7 7 20 21 21 25 22 22 22 40 40 41 1 1 23 23 23 28 25 25 29 26 26 29 27 27 28 2 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 22 13 15 15 19 30 30 21 8 14 31 14 31 31 13 16 17 16 17 17 12 18 32 18 32 32 11 15 33 15 33 33 8 14 14 34 35 36 35 36 36 37 38 39 38 39 39 5 13 13 9 20 20 21 22 22 20 23 23 20 24 24 25 26 26 40 41 42 41 42 42 23 27 27 28 43 43 29 44 44 29 45 45 28 46 46 91.1796 109.2709 119.0355 95.4799 125.2024 122.678 121.1912 116.1308 104.9977 103.2561 116.7717 112.8249 87.5964 122.4604 111.9028 103.6604 107.9141 108.9728 114.5159 111.3881 110.0327 107.4759 107.1776 111.9151 115.3167 108.7961 106.2415 117.5259 113.9746 94.2268 85.9001 122.0897 125.4489 132.756 135.8181 91.0227 109.4713 109.4714 109.4712 109.4711 109.4711 109.4713 109.4714 109.471 109.4712 109.4713 109.471 109.4714 124.2679 110.6817 125.0503 122.2424 121.4652 116.2785 129.0605 124.7403 106.1992 111.1352 120.2927 128.5721 108.3969 116.2411 135.362 121.8772 118.1389 119.9838 109.4713 109.4715 109.4713 109.4707 109.4711 109.4715 121.9982 117.9959 120.0058 120.0162 119.9932 119.9906 119.9979 120.0014 120.0006 119.9894 120.0042 120.0064 120.0069 119.9957 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 12 12 12 11 11 11 22 10 10 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 30 30 30 14 14 30 30 7 7 2 2 2 8 8 8 31 31 31 2 2 2 16 16 16 17 17 17 2 2 2 13 13 13 17 17 17 2 2 2 13 13 13 16 16 16 8 8 12 12 32 32 9 9 11 11 33 33 6 6 9 9 19 19 22 22 19 19 21 21 10 10 20 20 7 7 7 20 20 20 21 21 26 26 21 21 25 25 1 1 23 23 23 23 43 43 25 25 44 44 26 26 45 45 2 2 2 2 2 2 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 11 11 11 12 12 12 10 22 22 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 21 21 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 8 14 31 13 16 17 21 20 24 2 14 31 2 14 31 12 18 32 12 18 32 3 14 3 14 11 15 33 11 15 33 6 20 6 20 20 23 9 15 33 9 15 33 9 15 33 8 18 32 8 18 32 8 18 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 4 5 4 5 4 5 3 8 3 8 3 8 21 22 21 22 10 23 10 23 7 24 7 24 25 26 25 26 40 41 42 40 41 42 1 27 1 27 28 43 28 43 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 31.3641 125.4123 -102.8551 -36.399 85.4275 -155.1116 -0.0007 -0.0016 -179.9933 -18.9697 -135.9244 109.5061 116.7238 -0.2309 -114.8004 -8.0771 -132.5883 111.3137 -129.7653 105.7235 -10.3745 -173.1558 0.2296 -41.5207 131.8648 73.4964 171.7479 -56.2363 -106.5033 -8.2519 123.7639 -0.0028 178.6618 179.997 -1.3384 0.0026 179.9792 11.5224 -103.4398 126.6656 115.1661 0.204 -129.6907 -120.6324 124.4055 -5.4892 30.5435 149.9798 -90.8217 -86.7631 32.6732 151.8717 147.5775 -92.9862 26.2123 -101.1273 18.8727 138.8729 13.7212 133.7212 -106.2786 140.0857 -99.9144 20.0858 104.6094 -135.3905 -15.3904 -9.1474 110.8527 -129.1472 -137.2549 -17.2548 102.7453 -175.9213 3.9555 64.4779 -115.6452 -56.1231 123.7538 54.4378 -118.5918 172.8107 -0.2189 -60.1206 126.8498 -151.3311 28.6623 29.9931 -150.0135 179.9907 0.0166 -0.0036 -179.9777 -179.9915 -0.0021 0.0031 179.9925 90.0998 -89.977 -89.9282 89.995 -99.1528 20.8468 140.8473 80.8584 -159.142 -39.1415 0.0195 179.9364 -179.9024 0.0146 -179.9268 0.0734 -0.0021 179.9981 179.8997 -0.1003 -0.0206 179.9794 -0.0046 179.9952 179.9953 -0.0049 0.014 -179.9857 -179.986 0.0142 -0.0014 179.9983 179.9988 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 528 A 528 A 979 528 3294.3029795757 46 1.00e+00 60 F Berny optimization. local minimum Step number 46 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00226 0.00273 0.00312 0.00336 0.00433 0.00579 0.00681 0.00995 0.01269 0.01355 0.01703 0.01923 0.01980 0.02114 0.02152 0.02156 0.02157 0.02158 0.02159 0.02165 0.02260 0.02346 0.02410 0.02951 0.03259 0.03627 0.03979 0.04212 0.04480 0.04850 0.05068 0.05300 0.05331 0.05459 0.05647 0.05750 0.05899 0.06152 0.06569 0.07016 0.07186 0.07405 0.07553 0.07677 0.07764 0.08314 0.09142 0.11012 0.13113 0.14750 0.15298 0.15608 0.15896 0.15982 0.15986 0.15995 0.15999 0.16003 0.16011 0.16027 0.16155 0.16194 0.16328 0.16392 0.17594 0.18216 0.21336 0.21710 0.21981 0.22192 0.22687 0.22928 0.24132 0.24501 0.24638 0.24704 0.24937 0.25030 0.25291 0.25418 0.26101 0.26706 0.26837 0.27345 0.27965 0.29525 0.29713 0.30173 0.31356 0.32153 0.32544 0.34373 0.34665 0.34760 0.34785 0.34809 0.34812 0.34812 0.34814 0.34815 0.34818 0.34821 0.34846 0.34869 0.34930 0.34970 0.35089 0.35550 0.36184 0.36587 0.37170 0.39278 0.40503 0.42319 0.42720 0.44947 0.45853 0.46071 0.46401 0.46458 0.46512 0.46741 0.47534 0.49810 0.53112 0.54209 0.57757 0.63668 0.90952 0.92849 0.99763 -9.68138356e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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-2.22972 -0.10853 -0.01338 -3.13541 3.10661 -0.01543 3.13374 -0.01423 0.01290 -3.13506 -3.11515 0.01770 0.00726 3.14011 -0.00230 3.13852 -3.13741 0.00342 0.00383 -3.14102 -3.12893 0.00940 -0.00628 3.13862 3.13609 -0.00221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000039 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.594527e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 22 23 23 24 24 24 25 26 26 27 27 28 28 29 25 11 12 15 18 18 19 10 22 11 13 15 14 19 30 21 14 31 13 16 17 18 32 15 33 34 35 36 37 38 39 20 21 22 23 24 25 26 40 41 42 27 28 43 29 44 29 45 46 1.7611 1.8382 1.8951 1.2139 1.2604 1.2517 1.2337 1.4044 1.3446 1.47 1.4665 1.3803 1.4308 1.3678 1.0112 1.3144 1.5638 1.0914 1.5736 1.5373 1.5305 1.5695 1.0956 1.5562 1.091 1.0932 1.0929 1.0939 1.0938 1.0934 1.0944 1.4839 1.4385 1.3747 1.485 1.4858 1.4052 1.4045 1.0953 1.0939 1.0884 1.3932 1.3936 1.0847 1.3954 1.0838 1.395 1.0847 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 11 10 11 11 13 14 14 19 7 2 2 2 8 8 14 2 2 2 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 3 3 8 12 12 12 34 34 35 12 12 12 37 37 38 4 4 5 6 6 9 19 19 21 10 10 20 7 7 20 21 21 25 22 22 22 40 40 41 1 1 23 23 23 28 25 25 29 26 26 29 27 27 28 2 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 22 13 15 15 19 30 30 21 8 14 31 14 31 31 13 16 17 16 17 17 12 18 32 18 32 32 11 15 33 15 33 33 8 14 14 34 35 36 35 36 36 37 38 39 38 39 39 5 13 13 9 20 20 21 22 22 20 23 23 20 24 24 25 26 26 40 41 42 41 42 42 23 27 27 28 43 43 29 44 44 29 45 45 28 46 46 89.8541 109.8909 118.8114 93.8044 125.7815 122.4362 117.8877 119.6448 105.5048 104.0851 117.7975 111.4558 88.5142 115.4685 116.8203 105.267 108.428 109.1437 112.366 110.9574 110.4774 106.7124 115.322 106.8103 111.906 108.5838 107.2403 119.7897 117.2196 108.0571 83.7278 112.7194 113.8999 131.9732 135.751 92.1408 111.9171 110.4388 109.1537 108.6123 108.0123 108.6217 111.4243 107.8391 111.4685 108.49 108.6716 108.8712 128.9553 113.5176 117.5207 122.422 121.8182 115.7551 131.373 124.8712 103.7385 111.5484 118.1958 130.2426 109.314 116.7534 133.9276 122.9311 119.0999 117.9576 110.1785 110.3573 109.4633 107.7953 108.7471 110.2688 120.2809 118.2927 121.4172 121.0977 118.531 120.3703 119.4777 119.7317 120.7887 119.8024 119.8208 120.3767 120.2415 119.3623 120.3959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 12 12 12 11 11 11 22 10 10 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 30 30 30 14 14 30 30 7 7 2 2 2 8 8 8 31 31 31 2 2 2 16 16 16 17 17 17 2 2 2 13 13 13 17 17 17 2 2 2 13 13 13 16 16 16 8 8 12 12 32 32 9 9 11 11 33 33 6 6 9 9 19 19 22 22 19 19 21 21 10 10 20 20 7 7 7 20 20 20 21 21 26 26 21 21 25 25 1 1 23 23 23 23 43 43 25 25 44 44 26 26 45 2 2 2 2 2 2 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 11 11 11 12 12 12 10 22 22 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 21 21 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 8 14 31 13 16 17 21 20 24 2 14 31 2 14 31 12 18 32 12 18 32 3 14 3 14 11 15 33 11 15 33 6 20 6 20 20 23 9 15 33 9 15 33 9 15 33 8 18 32 8 18 32 8 18 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 4 5 4 5 4 5 3 8 3 8 3 8 21 22 21 22 10 23 10 23 7 24 7 24 25 26 25 26 40 41 42 40 41 42 1 27 1 27 28 43 28 43 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 34.1657 130.0232 -90.9316 -34.3807 86.0641 -153.5382 0.4435 -0.6075 -179.9073 -27.1274 -145.4515 95.3673 107.7303 -10.5938 -129.775 1.4306 -123.53 117.4268 -117.8938 117.1455 -1.8977 -165.5401 10.6501 -35.5023 140.6879 127.816 -133.3895 -3.0822 -50.1389 48.6556 178.9629 -2.2946 178.4863 175.6255 -3.5936 -0.1182 178.6968 22.1192 -95.7401 150.9412 127.28 9.4207 -103.898 -114.7572 127.3834 14.0647 24.2767 151.294 -90.5276 -93.5401 33.4773 151.6556 142.2175 -90.7652 27.4132 -62.639 58.4977 177.8501 53.2884 174.4251 -66.2225 177.7962 -61.0672 58.2852 55.1164 174.0742 -66.4752 -60.4422 58.5156 177.9662 174.2483 -66.794 52.6566 -167.5046 13.3367 70.2761 -108.8827 -48.6996 132.1417 45.5313 -130.4091 165.8971 -10.0433 -81.9995 102.0601 160.0512 -21.7173 -20.7245 157.507 178.2752 -0.3566 -0.2312 -178.8629 -178.1308 1.0011 0.503 179.635 113.7683 -64.9801 -67.6757 113.5759 -67.595 51.3294 172.8648 113.3224 -127.7532 -6.2179 -0.7667 -179.6458 177.9953 -0.8839 179.5499 -0.8151 0.7392 -179.6259 -178.4849 1.0144 0.4159 179.9152 -0.132 179.8242 -179.7602 0.1959 0.2197 -179.9674 -179.2742 0.5387 -0.3596 179.8294 179.6845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.73839999999973 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;3;4;5;6;7;2;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.482,-1.6358,2.4795;-1.2813,1.0013,-1.5678;-1.6354,.0439,2.7183;-5.3256,-.9998,-.1037;-5.0798,.8265,1.238;1.5874,2.8423,-.3839;5.0382,.4232,-.5387;-2.4799,.9999,.7325;.6972,1.062,.7791;4.3554,-.7869,-.5155;-1.5978,1.906,-.0088;-2.9663,.2107,-1.4961;-3.1886,-.0378,.0113;-.571,1.7234,1.1171;-1.612,.7885,1.7646;-3.9699,1.1793,-2.1367;-2.933,-1.103,-2.2791;-4.6135,.0047,.4631;1.7032,1.691,.0352;2.9261,.9104,-.1954;3.0774,-.4588,-.3056;4.158,1.4381,-.3435;2.069,-1.4828,-.2228;4.7215,2.7951,-.3398;1.7242,-2.0809,.9894;1.4292,-1.8727,-1.3994;.7401,-3.0688,1.0248;.4449,-2.8604,-1.3641;.1004,-3.4584,-.1519;.8894,.1161,1.0766;-1.8408,2.9561,-.1712;-2.819,-1.0322,.2616;-.0915,2.5711,1.6066;-4.5161,1.7065,-1.3545;-3.4351,1.9,-2.7553;-4.6712,.6193,-2.7553;-2.9118,-1.9409,-1.5822;-3.8215,-1.1746,-2.9065;-2.0421,-1.1296,-2.9065;4.8598,3.1283,.6888;5.6833,2.7905,-.8527;4.0394,3.4732,-.8527;1.6985,-1.4055,-2.3466;.471,-3.5363,1.972;-.055,-3.1649,-2.2836;-.6688,-4.2302,-.1242; 0.000000 6.123509 0.000000 4.453246 4.405979 0.000000 8.248396 4.743875 4.761362 0.000000 8.048917 4.725640 3.829836 2.279462 0.000000 5.390060 3.608371 5.276469 7.913900 7.151613 0.000000 4.459055 6.428789 7.435648 10.470077 10.280722 4.217111 0.000000 5.883823 2.593843 2.360194 3.577155 2.654257 4.602577 7.646591 0.000000 3.654449 3.070193 3.199695 6.426856 5.799981 2.305318 4.581369 3.178049 0.000000 3.633219 6.006445 6.858380 9.692093 9.731435 4.566206 1.389639 7.174363 4.298470 0.000000 5.948172 1.830064 3.302409 4.727491 3.852811 3.341086 6.820263 1.465825 2.569075 6.553552 0.000000 6.992777 1.862636 4.422701 2.995060 3.510184 5.375732 8.064353 2.413727 4.395734 7.454131 2.637972 0.000000 6.387591 2.685345 3.122011 2.346367 2.414217 5.591184 8.258042 1.448864 4.110781 7.599382 2.511853 1.543834 0.000000 4.739321 2.869607 2.552941 5.613590 4.598731 2.857206 5.991270 2.077322 1.469702 5.765102 1.534703 3.854158 3.343120 0.000000 4.811356 3.355523 1.210174 4.525416 3.507761 4.366956 7.047254 1.364980 2.525553 6.579560 2.096176 3.577729 2.498500 1.541744 0.000000 8.417904 2.753888 5.505456 3.274063 3.570006 6.059823 9.179932 3.237992 5.504314 8.706598 3.268472 1.534851 2.589530 4.736642 4.575211 0.000000 7.228442 2.768057 5.288965 3.235359 4.549914 6.292153 8.300500 3.700976 5.217103 7.505397 3.998888 1.529708 2.538881 5.010165 4.655569 2.510843 0.000000 7.556668 4.027570 3.735846 1.355496 1.221991 6.871721 9.712572 2.369652 5.424138 9.056791 3.596120 2.567911 1.495416 4.441109 3.364112 2.924528 3.401579 0.000000 4.201039 3.457244 4.588923 7.527531 6.942851 1.230669 3.613710 4.296763 1.400380 3.671161 3.308287 5.132290 5.188355 2.518639 3.846542 6.096150 5.887000 6.551901 0.000000 3.719603 4.426506 5.481583 8.470409 8.133641 2.357941 2.194581 5.485786 2.437340 2.241917 4.635915 6.074683 6.191233 3.822739 4.944776 7.169084 6.536409 7.622302 1.469012 0.000000 3.081657 4.766897 5.622025 8.422817 8.400870 3.622636 2.162636 5.838582 3.025683 1.336036 5.247653 6.196114 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4 -2133.16603433 PT157773.700S 2021-10-17T16:58:47.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl S O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.008270 0.047151 -0.515737 -0.747014 -0.601044 -0.569498 -0.374295 -0.409178 -0.576320 -0.260891 -0.049908 -0.115944 0.005323 -0.003143 0.558527 -0.307876 -0.309373 0.524274 0.574390 -0.047943 0.181465 0.383569 0.048041 -0.384744 -0.156811 -0.064134 -0.074923 -0.098803 -0.077920 0.289268 0.158525 0.128500 0.141875 0.117716 0.119380 0.115962 0.121918 0.119094 0.116230 0.162539 0.149097 0.161670 0.128964 0.134457 0.123006 0.126286 -1.00000 -101.56094 -88.87391 -19.24937 -19.13929 -19.12966 -19.05907 -19.05747 -14.39519 -14.37682 -14.36186 -10.31142 -10.29491 -10.28065 -10.26922 -10.25613 -10.25380 -10.24610 -10.24529 -10.23556 -10.23205 -10.21584 -10.21423 -10.21409 -10.21294 -10.21052 -10.20641 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2.16052 2.18029 2.19292 2.19630 2.20022 2.21062 2.22933 2.24499 2.25330 2.26086 2.26295 2.28047 2.28908 2.29556 2.31989 2.32457 2.33643 2.34504 2.35371 2.36022 2.37684 2.38279 2.39121 2.39615 2.41480 2.42165 2.43367 2.44573 2.46442 2.47362 2.47654 2.48882 2.49844 2.50216 2.51295 2.51662 2.52033 2.53111 2.54325 2.54962 2.55997 2.56444 2.57321 2.57971 2.58963 2.60395 2.61191 2.62391 2.63673 2.65529 2.66124 2.67215 2.67548 2.68114 2.69668 2.69808 2.71691 2.72236 2.73764 2.74733 2.75186 2.75770 2.76664 2.77008 2.78330 2.79000 2.79801 2.81774 2.84968 2.87466 2.87482 2.89567 2.90565 2.91476 2.91921 2.92118 2.92835 2.94596 2.96104 2.96771 2.99633 3.00276 3.01586 3.03825 3.05621 3.07262 3.10835 3.15144 3.15840 3.19122 3.19888 3.21224 3.23038 3.24759 3.25312 3.29446 3.31470 3.32136 3.33164 3.41464 3.42193 3.42772 3.43727 3.45230 3.45600 3.45979 3.48563 3.49476 3.56258 3.80971 3.82955 3.91559 3.97006 4.03229 4.07997 4.11741 4.13131 4.15056 4.16463 4.18724 4.24395 4.25106 4.27722 4.30386 4.33146 4.38847 4.39422 4.41512 4.42855 4.48289 4.49527 4.55424 4.58280 4.61866 4.68628 4.73810 4.78795 4.81243 4.89991 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl S O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.011436 0.021946 -0.525234 -0.654809 -0.647512 -0.568250 -0.376727 -0.422124 -0.535923 -0.250418 -0.064978 -0.130622 0.018039 -0.038168 0.569112 -0.299090 -0.314926 0.531111 0.582521 -0.083423 0.206862 0.386961 0.023000 -0.382568 -0.112549 -0.080540 -0.081583 -0.095978 -0.078786 0.291550 0.156185 0.109765 0.168954 0.113236 0.110685 0.123351 0.114057 0.130263 0.111010 0.159439 0.153429 0.159083 0.127897 0.135904 0.124339 0.126945 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.8640 2.4389 -9.7721 21.3844 -321.1068 -173.9454 -197.0576 13.4313 -30.6304 3.6550 -90.4035 56.7579 33.6456 13.4313 -30.6304 3.6550 -659.3029 42.8152 -20.6236 -38.7047 -62.0629 -153.3681 -40.0912 15.0122 -23.8184 0.8330 -15993.8569 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2133.1660343 6.612E-9 1.528E-6 -69.0402155,40.2579308,28.7822847,17.8995577,12.3816221,-2.4818356 C01 [X(C19H17Cl1N3O5S1)] 7.7037939 -1.4906512 -3.0352223 -0.000001988 0.000001317 0.000002392 0.000001175 -0.000000459 -0.000001022 -0.000001445 0.000001792 -0.000000531 -0.000000305 0.000001504 -0.000002996 -0.000000207 0.000001542 -0.000004141 -0.000000109 0.000000474 -0.000000403 -0.000000288 -0.000001169 0.000002661 -0.000000465 0.000000520 -0.000001779 0.000000079 0.000000190 -0.000000354 -0.000000033 -0.000001780 0.000003190 0.000000285 0.000000324 -0.000002754 0.000000392 -0.000000174 -0.000001764 0.000000926 0.000001038 -0.000002493 -0.000000086 0.000000484 -0.000000610 -0.000000892 0.000002125 -0.000001422 0.000001357 -0.000000279 -0.000003127 0.000000936 -0.000000389 -0.000001271 -0.000001088 0.000002154 -0.000002594 -0.000000483 0.000000008 0.000000198 0.000000030 -0.000000516 0.000000980 0.000000070 -0.000000384 0.000002482 0.000000364 -0.000000979 0.000002018 -0.000000475 -0.000000380 0.000002645 0.000000565 -0.000000941 0.000001510 -0.000001315 0.000000344 0.000002461 0.000000021 -0.000001035 0.000002686 -0.000001488 0.000000674 0.000002751 -0.000000211 -0.000000956 0.000002912 -0.000000992 -0.000000058 0.000002859 -0.000000045 -0.000000153 0.000000479 0.000000792 0.000000177 -0.000002565 -0.000000637 0.000001126 -0.000001254 -0.000000349 0.000000995 -0.000001586 0.000001349 -0.000000043 -0.000003757 0.000002010 -0.000000990 -0.000003085 0.000001304 0.000000035 -0.000003625 0.000000383 -0.000000356 -0.000000361 0.000000537 -0.000000062 -0.000001717 0.000001396 -0.000001165 -0.000001218 -0.000000035 -0.000000631 0.000001427 0.000000966 -0.000001573 0.000001183 0.000000419 -0.000000518 0.000000096 0.000000663 -0.000001804 0.000002737 -0.000002141 0.000001326 0.000002694 0.000000219 -0.000001463 0.000003065 -0.000001164 0.000000112 0.000003003 417.73839999999973 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;3;4;5;6;7;2;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3092,-1.3942,2.6234;-1.5827,.7431,-1.8601;-1.491,-.14,2.2793;-5.8811,-.3353,.1093;-5.2502,1.6653,.9688;2.0309,2.7545,1.1205;5.2374,.5206,-.5293;-2.5438,1.0933,.55;.7509,1.0491,.3111;4.5879,-.7242,-.5562;-1.6352,1.8049,-.3605;-3.3967,.2699,-1.5827;-3.579,.2251,-.0204;-.4992,1.6268,.6993;-1.5297,.6916,1.3959;-4.2839,1.3366,-2.2448;-3.6576,-1.1043,-2.2039;-5.0504,.5645,.4075;1.9503,1.6529,.5711;3.1561,.9067,.1337;3.3561,-.4864,-.1639;4.3843,1.4728,-.1129;2.4026,-1.6239,-.1171;4.9165,2.8575,-.0295;1.8572,-2.1148,1.0813;2.0416,-2.2623,-1.315;.9704,-3.1892,1.0892;1.1576,-3.3397,-1.3183;.6201,-3.7993,-.1159;.7304,.177,-.2003;-1.9236,2.8285,-.606;-3.3662,-.792,.3269;-.2908,2.5442,1.2518;-4.1444,2.3218,-1.792;-4.0617,1.4088,-3.3125;-5.3341,1.0548,-2.1249;-2.9643,-1.8563,-1.8161;-4.6759,-1.4031,-1.9407;-3.5681,-1.0745,-3.2942;5.6658,2.9269,.7664;5.4007,3.1364,-.9698;4.1035,3.5456,.1946;2.462,-1.8949,-2.245;.5672,-3.5465,2.0297;.8908,-3.8156,-2.2559;-.0712,-4.6357,-.1076; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 132 C1[X(C19H17ClN3O5S)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.73839999999973 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;3;4;5;6;7;2;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3092,-1.3942,2.6234;-1.5827,.7431,-1.8601;-1.491,-.14,2.2793;-5.8811,-.3353,.1093;-5.2502,1.6653,.9688;2.0309,2.7545,1.1205;5.2374,.5206,-.5293;-2.5438,1.0933,.55;.7509,1.0491,.3111;4.5879,-.7242,-.5562;-1.6352,1.8049,-.3605;-3.3967,.2699,-1.5827;-3.579,.2251,-.0204;-.4992,1.6268,.6993;-1.5297,.6916,1.3959;-4.2839,1.3366,-2.2448;-3.6576,-1.1043,-2.2039;-5.0504,.5645,.4075;1.9503,1.6529,.5711;3.1561,.9067,.1337;3.3561,-.4864,-.1639;4.3843,1.4728,-.1129;2.4026,-1.6239,-.1171;4.9165,2.8575,-.0295;1.8572,-2.1148,1.0813;2.0416,-2.2623,-1.315;.9704,-3.1892,1.0892;1.1576,-3.3397,-1.3183;.6201,-3.7993,-.1159;.7304,.177,-.2003;-1.9236,2.8285,-.606;-3.3662,-.792,.3269;-.2908,2.5442,1.2518;-4.1444,2.3218,-1.792;-4.0617,1.4088,-3.3125;-5.3341,1.0548,-2.1249;-2.9643,-1.8563,-1.8161;-4.6759,-1.4031,-1.9407;-3.5681,-1.0745,-3.2942;5.6658,2.9269,.7664;5.4007,3.1364,-.9698;4.1035,3.5456,.1946;2.462,-1.8949,-2.245;.5672,-3.5465,2.0297;.8908,-3.8156,-2.2559;-.0712,-4.6357,-.1076; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 22 23 23 24 24 24 25 26 26 27 27 28 28 29 25 11 12 15 18 18 19 10 22 11 13 15 14 19 30 21 14 31 13 16 17 18 32 15 33 34 35 36 37 38 39 20 21 22 23 24 25 26 40 41 42 27 28 43 29 44 29 45 46 1.7611 1.8382 1.8951 1.2139 1.2604 1.2517 1.2337 1.4044 1.3446 1.47 1.4665 1.3803 1.4308 1.3678 1.0112 1.3144 1.5638 1.0914 1.5736 1.5373 1.5305 1.5695 1.0956 1.5562 1.091 1.0932 1.0929 1.0939 1.0938 1.0934 1.0944 1.4839 1.4385 1.3747 1.485 1.4858 1.4052 1.4045 1.0953 1.0939 1.0884 1.3932 1.3936 1.0847 1.3954 1.0838 1.395 1.0847 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 11 10 11 11 13 14 14 19 7 2 2 2 8 8 14 2 2 2 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 3 3 8 12 12 12 34 34 35 12 12 12 37 37 38 4 4 5 6 6 9 19 19 21 10 10 20 7 7 20 21 21 25 22 22 22 40 40 41 1 1 23 23 23 28 25 25 29 26 26 29 27 27 28 2 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 22 13 15 15 19 30 30 21 8 14 31 14 31 31 13 16 17 16 17 17 12 18 32 18 32 32 11 15 33 15 33 33 8 14 14 34 35 36 35 36 36 37 38 39 38 39 39 5 13 13 9 20 20 21 22 22 20 23 23 20 24 24 25 26 26 40 41 42 41 42 42 23 27 27 28 43 43 29 44 44 29 45 45 28 46 46 89.8541 109.8909 118.8114 93.8044 125.7815 122.4362 117.8877 119.6448 105.5048 104.0851 117.7975 111.4558 88.5142 115.4685 116.8203 105.267 108.428 109.1437 112.366 110.9574 110.4774 106.7124 115.322 106.8103 111.906 108.5838 107.2403 119.7897 117.2196 108.0571 83.7278 112.7194 113.8999 131.9732 135.751 92.1408 111.9171 110.4388 109.1537 108.6123 108.0123 108.6217 111.4243 107.8391 111.4685 108.49 108.6716 108.8712 128.9553 113.5176 117.5207 122.422 121.8182 115.7551 131.373 124.8712 103.7385 111.5484 118.1958 130.2426 109.314 116.7534 133.9276 122.9311 119.0999 117.9576 110.1785 110.3573 109.4633 107.7953 108.7471 110.2688 120.2809 118.2927 121.4172 121.0977 118.531 120.3703 119.4777 119.7317 120.7887 119.8024 119.8208 120.3767 120.2415 119.3623 120.3959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 12 12 12 11 11 11 22 10 10 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 30 30 30 14 14 30 30 7 7 2 2 2 8 8 8 31 31 31 2 2 2 16 16 16 17 17 17 2 2 2 13 13 13 17 17 17 2 2 2 13 13 13 16 16 16 8 8 12 12 32 32 9 9 11 11 33 33 6 6 9 9 19 19 22 22 19 19 21 21 10 10 20 20 7 7 7 20 20 20 21 21 26 26 21 21 25 25 1 1 23 23 23 23 43 43 25 25 44 44 26 26 45 45 2 2 2 2 2 2 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 11 11 11 12 12 12 10 22 22 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 21 21 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 8 14 31 13 16 17 21 20 24 2 14 31 2 14 31 12 18 32 12 18 32 3 14 3 14 11 15 33 11 15 33 6 20 6 20 20 23 9 15 33 9 15 33 9 15 33 8 18 32 8 18 32 8 18 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 4 5 4 5 4 5 3 8 3 8 3 8 21 22 21 22 10 23 10 23 7 24 7 24 25 26 25 26 40 41 42 40 41 42 1 27 1 27 28 43 28 43 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 34.1657 130.0232 -90.9316 -34.3807 86.0641 -153.5382 0.4435 -0.6075 -179.9073 -27.1274 -145.4515 95.3673 107.7303 -10.5938 -129.775 1.4306 -123.53 117.4268 -117.8938 117.1455 -1.8977 -165.5401 10.6501 -35.5023 140.6879 127.816 -133.3895 -3.0822 -50.1389 48.6556 178.9629 -2.2946 178.4863 175.6255 -3.5936 -0.1182 178.6968 22.1192 -95.7401 150.9412 127.28 9.4207 -103.898 -114.7572 127.3834 14.0647 24.2767 151.294 -90.5276 -93.5401 33.4773 151.6556 142.2175 -90.7652 27.4132 -62.639 58.4977 177.8501 53.2884 174.4251 -66.2225 177.7962 -61.0672 58.2852 55.1164 174.0742 -66.4752 -60.4422 58.5156 177.9662 174.2483 -66.794 52.6566 -167.5046 13.3367 70.2761 -108.8827 -48.6996 132.1417 45.5313 -130.4091 165.8971 -10.0433 -81.9995 102.0601 160.0512 -21.7173 -20.7245 157.507 178.2752 -0.3566 -0.2312 -178.8629 -178.1308 1.0011 0.503 179.635 113.7683 -64.9801 -67.6757 113.5759 -67.595 51.3294 172.8648 113.3224 -127.7532 -6.2179 -0.7667 -179.6458 177.9953 -0.8839 179.5499 -0.8151 0.7392 -179.6259 -178.4849 1.0144 0.4159 179.9152 -0.132 179.8242 -179.7602 0.1959 0.2197 -179.9674 -179.2742 0.5387 -0.3596 179.8294 179.6845 -0.1265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00215 0.00267 0.00298 0.00344 0.00415 0.00419 0.00515 0.00590 0.00832 0.01336 0.01353 0.01432 0.01491 0.01680 0.01785 0.01860 0.02120 0.02208 0.02268 0.02539 0.02580 0.02696 0.02742 0.02832 0.03361 0.03534 0.03726 0.03987 0.04285 0.04436 0.04463 0.04512 0.04525 0.04771 0.04886 0.04950 0.05179 0.05472 0.05599 0.05623 0.05841 0.06026 0.06529 0.06980 0.07305 0.07438 0.08165 0.10121 0.10915 0.10920 0.11573 0.11928 0.12262 0.12311 0.12421 0.12476 0.12587 0.12602 0.12821 0.13479 0.14537 0.14608 0.14730 0.15160 0.15300 0.15565 0.15584 0.15864 0.17094 0.17239 0.17323 0.18079 0.18245 0.18813 0.19172 0.19213 0.19370 0.19780 0.20129 0.20665 0.22137 0.22394 0.23151 0.23877 0.24833 0.25326 0.25443 0.26804 0.27778 0.28773 0.29889 0.30455 0.30966 0.31088 0.32584 0.33166 0.33839 0.33855 0.33947 0.34026 0.34160 0.34209 0.34285 0.34414 0.34562 0.34735 0.34738 0.34821 0.34912 0.36293 0.36356 0.36530 0.36550 0.36715 0.38097 0.38911 0.41734 0.42326 0.43391 0.44946 0.46617 0.46769 0.47127 0.47427 0.50955 0.51330 0.56871 0.58367 0.76088 0.78944 0.84447 Angle between quadratic step and forces= 79.35 degrees. 1 2 0.00004288 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.32807 3.47368 3.58128 2.29389 2.38183 2.36534 2.33127 2.65387 2.54092 2.77798 2.77128 2.60830 2.70378 2.58473 1.91088 2.48393 2.95514 2.06252 2.97361 2.90515 2.89228 2.96593 2.07043 2.94075 2.06177 2.06580 2.06537 2.06726 2.06706 2.06629 2.06805 2.80419 2.71832 2.59789 2.80627 2.80771 2.65551 2.65415 2.06974 2.06710 2.05679 2.63275 2.63355 2.04984 2.63690 2.04815 2.63622 2.04984 2.05057 1.56825 1.91796 2.07365 1.63720 2.19530 2.13691 2.05753 2.08820 1.84141 1.81663 2.05596 1.94527 1.54486 2.01531 2.03890 1.83726 1.89243 1.90492 1.96116 1.93657 1.92820 1.86248 2.01275 1.86419 1.95313 1.89514 1.87170 2.09072 2.04587 1.88595 1.46133 1.96732 1.98793 2.30337 2.36930 1.60816 1.95332 1.92752 1.90509 1.89564 1.88517 1.89581 1.94472 1.88215 1.94549 1.89351 1.89668 1.90016 2.25069 1.98126 2.05112 2.13667 2.12613 2.02031 2.29289 2.17941 1.81058 1.94689 2.06291 2.27316 1.90789 2.03773 2.33748 2.14555 2.07869 2.05875 1.92298 1.92610 1.91049 1.88138 1.89800 1.92455 2.09930 2.06460 2.11913 2.11355 2.06876 2.10086 2.08528 2.08971 2.10816 2.09095 2.09127 2.10097 2.09861 2.08327 2.10131 0.59630 2.26933 -1.58706 -0.60006 1.50210 -2.67975 0.00774 -0.01060 -3.13998 -0.47346 -2.53861 1.66447 1.88025 -0.18490 -2.26500 0.02497 -2.15600 2.04948 -2.05764 2.04458 -0.03312 -2.88922 0.18588 -0.61963 2.45547 2.23081 -2.32809 -0.05380 -0.87509 0.84920 3.12349 -0.04005 3.11517 3.06524 -0.06272 -0.00206 3.11885 0.38605 -1.67098 2.63442 2.22146 0.16442 -1.81336 -2.00289 2.22326 0.24548 0.42371 2.64058 -1.58001 -1.63258 0.58429 2.64689 2.48216 -1.58415 0.47845 -1.09326 1.02098 3.10407 0.93006 3.04429 -1.15580 3.10313 -1.06582 1.01727 0.96196 3.03817 -1.16021 -1.05492 1.02129 3.10610 3.04121 -1.16577 0.91903 -2.92351 0.23277 1.22655 -1.90036 -0.84997 2.30631 0.79467 -2.27607 2.89545 -0.17529 -1.43116 1.78128 2.79342 -0.37904 -0.36171 2.74902 3.11149 -0.00622 -0.00404 -3.12175 -3.10897 0.01747 0.00878 3.13522 1.98563 -1.13412 -1.18116 1.98227 -1.17975 0.89587 3.01706 1.97785 -2.22971 -0.10852 -0.01338 -3.13541 3.10660 -0.01543 3.13374 -0.01423 0.01290 -3.13506 -3.11515 0.01771 0.00726 3.14011 -0.00230 3.13852 -3.13741 0.00342 0.00383 -3.14102 -3.12893 0.00940 -0.00628 3.13862 3.13609 -0.00221 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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C19H17ClN3O5S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.73839999999973 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;3;4;5;6;7;2;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6681,1.2615,2.3226;1.8163,-.5954,-1.7097;1.2245,.2732,2.3913;5.7965,.7743,.6985;5.2169,-1.2663,1.498;-1.9467,-2.8559,.8823;-5.1057,-.8463,-1.1117;2.5375,-.8819,.7909;-.7083,-1.0649,.2033;-4.5442,.4405,-1.0769;1.782,-1.6532,-.2067;3.5536,.0015,-1.2441;3.5652,.0565,.3285;.5302,-1.5555,.7254;1.414,-.5524,1.5219;4.5775,-1.0005,-1.8019;3.7839,1.3914,-1.8422;5.0027,-.1811,.9122;-1.8842,-1.7505,.3381;-3.0851,-1.0887,-.2292;-3.3477,.2877,-.5547;-4.2382,-1.738,-.6015;-2.4851,1.4882,-.4136;-4.6797,-3.1562,-.5668;-2.1054,2.0139,.833;-2.0436,2.1518,-1.5701;-1.3004,3.147,.9287;-1.2405,3.2876,-1.486;-.8668,3.7815,-.236;-.6936,-.1928,-.3082;2.1646,-2.6541,-.4141;3.2473,1.056,.6453;.3278,-2.4859,1.2581;4.4588,-1.9936,-1.3606;4.4755,-1.0863,-2.8867;5.5871,-.647,-1.5728;3.0032,2.093,-1.5346;4.7455,1.7593,-1.4741;3.8131,1.357,-2.9356;-5.5028,-3.2784,.1453;-5.0409,-3.4665,-1.5516;-3.8497,-3.7869,-.2537;-2.3364,1.7576,-2.5373;-1.0251,3.5299,1.9045;-.9089,3.7822,-2.3927;-.2395,4.6636,-.1593; 0.2514942 0.0958606 0.0876018 1 -2133.16603433 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.69D-14 1.00D-09 XBig12= 2.41D+02 4.88D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.69D-14 1.00D-09 XBig12= 6.01D+01 1.63D+00. 138 vectors produced by pass 2 Test12= 4.69D-14 1.00D-09 XBig12= 5.43D-01 6.36D-02. 138 vectors produced by pass 3 Test12= 4.69D-14 1.00D-09 XBig12= 2.73D-03 4.03D-03. 138 vectors produced by pass 4 Test12= 4.69D-14 1.00D-09 XBig12= 7.61D-06 2.45D-04. 119 vectors produced by pass 5 Test12= 4.69D-14 1.00D-09 XBig12= 1.08D-08 7.39D-06. 44 vectors produced by pass 6 Test12= 4.69D-14 1.00D-09 XBig12= 1.18D-11 2.79D-07. 3 vectors produced by pass 7 Test12= 4.69D-14 1.00D-09 XBig12= 1.21D-14 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 856 with 141 vectors. Isotropic polarizability for W= 0.000000 332.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl S O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.011436 0.021946 -0.525237 -0.654809 -0.647512 -0.568248 -0.376727 -0.422123 -0.535924 -0.250419 -0.064976 -0.130621 0.018041 -0.038167 0.569113 -0.299091 -0.314926 0.531111 0.582520 -0.083423 0.206862 0.386960 0.022999 -0.382568 -0.112549 -0.080539 -0.081582 -0.095978 -0.078786 0.291551 0.156184 0.109764 0.168953 0.113236 0.110685 0.123351 0.114057 0.130263 0.111010 0.159439 0.153429 0.159083 0.127896 0.135904 0.124339 0.126945 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S O O O O O N N N C C C C C C C C C C C C C C C C C C C -0.011436 0.021946 -0.525237 -0.654809 -0.647512 -0.568248 -0.376727 -0.422123 -0.244374 -0.250419 0.091208 -0.130621 0.127805 0.130786 0.569113 0.048182 0.040403 0.531111 0.582520 -0.083423 0.206862 0.386960 0.022999 0.089382 -0.112549 0.047357 0.054321 0.028361 0.048160 -1.00000 347.271 74.771 336.982 4.748 -20.492 313.696 387.482 76.760 405.427 11.517 -27.429 382.520 -4.1437 -0.0024 -0.0024 -0.0019 4.3308 6.4227 13.0332 22.6820 32.2409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1110 22.3938 32.1290 38.8139 46.8817 52.2862 55.6134 68.0559 69.8834 80.6197 100.7868 116.0933 130.7161 143.2237 148.5279 174.0528 203.5232 227.7933 234.0636 245.6062 255.3296 270.7384 279.0585 286.5005 299.0458 303.3326 309.7754 346.1308 353.8407 377.3466 383.9619 406.5907 437.0178 449.0967 462.7421 469.8389 503.5859 512.5073 520.6788 530.3018 570.9223 578.9931 619.9607 641.7903 654.4045 665.0113 690.4316 701.9384 716.5662 732.4954 741.4705 762.5491 776.6957 780.0026 787.1648 802.8944 829.9582 865.8256 886.1229 889.9383 920.0993 926.8645 955.4987 962.4608 967.9948 983.1104 1002.5626 1006.9551 1015.3000 1028.0409 1036.9036 1053.3807 1067.8657 1072.4247 1098.3642 1118.4467 1148.6583 1150.4020 1179.3573 1185.6784 1188.2197 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