Gaussian 16 GINC-EXP-1-29 APOTLURI1 Title Card Required ES64L-G16RevC.01 16-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 37 37 (5D, 7F) 6-311+G(d,p) RM062X 6-311+G(d,p) FOpt # opt freq 6-311+g(d,p) nosymm m062x 386.18109999999984 1 1 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,28,31,21,3,18,10,4,19,8,30,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:37nC3C3C3C3NHHC3O1C3N2CHHCHHC3C3NCHCHHHSC3C3CC3HC3C3HBrH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;/rC:-4.3346,-2.5047,1.4901;-2.9652,-2.6023,1.2978;-2.5249,-1.2896,1.1211;-3.5856,-.4208,1.1898;-4.6943,-1.1826,1.4269;-5.6317,-.8236,1.5395;-5.0801,-3.265,1.6609;-3.4124,.99,.9459;-4.2555,1.8567,.9827;-1.1502,-.9189,.8853;-.204,-1.7704,.9862;-.535,-3.1235,1.4691;.2305,-3.8026,1.0947;-.4196,-3.0843,2.5591;-1.9381,-3.6839,1.1266;-1.9538,-4.0308,.0887;-2.1248,-4.5521,1.7602;-.9194,.4918,.584;-1.9717,1.364,.5738;-1.8383,2.6697,.246;-.563,3.1693,-.1595;-.5879,4.2541,-.2103;-.0883,2.5105,-1.4727;.515,3.2102,-2.0523;-.9404,2.2024,-2.0854;-2.5993,3.2883,.5037;.7584,2.6673,1.0757;.7594,1.335,-1.0629;1.755,.7771,-1.8022;.5166,.946,.3483;2.6573,-.103,-1.1594;1.9313,1.0705,-2.8296;1.5264,.039,.9389;2.5898,-.4143,.2063;1.4569,-.1682,1.9983;4.0587,-.7977,-2.158;3.3482,-1.0412,.6544; g16 Output=A1Cation_Cyclopropane_TS2_IntC.log nprocshared=32 mem=64GB # opt freq 6-311+g(d,p) nosymm m062x 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3863 1.3716 1.0785 1.3958 1.5013 1.3728 1.4432 1.3659 1.4421 1.0101 1.2097 1.5343 1.2769 1.4609 1.4744 1.0896 1.0968 1.5492 1.0944 1.0908 1.3668 1.5244 1.3528 1.4285 1.0139 1.0863 1.5439 1.8772 1.0907 1.0938 1.5061 1.8843 1.3598 1.4839 1.4149 1.0829 1.4802 1.4023 1.8557 1.3686 1.0817 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 23 23 29 28 28 31 18 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 30 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 29 30 30 31 32 32 27 28 33 28 33 33 34 36 36 34 35 35 33 37 37 108.6958 130.9339 120.3694 105.2422 137.9268 116.5753 110.1913 124.2389 125.5661 106.4313 121.1855 132.2566 109.434 125.5087 125.0572 127.7381 113.0982 119.1513 121.4473 115.6027 122.9007 118.1308 107.5623 105.6053 117.5754 106.8449 109.5654 109.147 109.4967 109.066 112.9576 109.7128 108.3291 107.2244 119.7474 117.9259 122.2745 124.4406 112.7465 122.8072 119.6277 116.949 121.9289 110.0018 111.5113 110.3714 113.173 108.2944 103.2475 110.3835 110.9277 105.9444 108.2908 109.5059 111.7851 84.2583 125.7619 111.7915 121.9618 118.3678 121.5876 119.7203 109.4721 112.2901 113.4807 96.1208 108.5532 115.3655 123.3534 118.0335 118.5097 121.297 117.6608 120.7144 119.0247 119.9089 121.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 30 30 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 24 24 25 25 21 21 21 23 23 30 30 23 23 23 29 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 18 18 18 18 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 30 30 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 30 30 30 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 12 19 30 19 30 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 27 28 33 27 28 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 29 30 29 30 29 30 18 28 33 31 32 31 32 18 27 33 18 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 37 0.1227 -173.5112 179.7643 6.1304 0.3404 -179.5528 -179.3458 0.7611 -0.5444 -179.8739 174.6903 -4.6392 -159.2761 80.6605 -38.4605 27.5939 -92.4695 148.4095 0.7523 -175.6326 -179.9292 3.686 -8.8164 173.6678 171.9573 -5.5586 -0.6664 179.2273 175.1541 -4.9522 -179.5 1.8085 5.1871 -173.5044 -5.6559 175.1992 175.529 -3.6159 -5.3602 171.9715 1.5859 179.0197 -175.89 1.5438 155.7801 -90.3926 31.6166 -41.6068 78.0602 -165.1923 -164.7599 -45.0929 71.6545 78.564 -161.769 -45.0215 3.9171 -177.0211 -173.4011 5.6606 -143.1633 111.3411 -21.7268 34.2016 -71.2941 155.638 -178.354 15.3176 2.485 -163.8434 -169.7644 63.8234 -50.3251 -4.1384 -130.5506 115.301 148.2268 28.1908 -93.3086 23.5718 -96.4642 142.0364 -93.2715 146.6925 25.1931 71.9098 -167.6221 -47.3822 -154.1312 17.9631 -35.0862 137.008 84.9225 -102.9832 -61.4497 54.8156 174.1863 165.2154 -8.2246 -6.1266 -179.5666 62.5173 -51.4548 -165.3455 -125.042 120.9858 7.0952 -0.9859 -177.2278 172.5801 -3.6617 130.5036 -56.0275 -107.5472 65.9217 -1.0726 172.3963 6.8848 -175.8421 -176.8902 0.3829 -5.4943 177.2636 -178.7649 3.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 37 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00571 0.01016 0.01179 0.01303 0.01392 0.01508 0.01581 0.01599 0.01686 0.01788 0.01917 0.01959 0.01986 0.02089 0.02103 0.02152 0.02194 0.02278 0.02289 0.02365 0.02598 0.02624 0.03482 0.03783 0.04118 0.04345 0.04430 0.04673 0.05627 0.05658 0.06051 0.06204 0.07218 0.08244 0.08591 0.08859 0.09555 0.09856 0.11668 0.12109 0.12689 0.12984 0.13617 0.15393 0.15890 0.15897 0.15990 0.16000 0.16004 0.19045 0.19337 0.19844 0.20614 0.20926 0.22690 0.22725 0.23221 0.23356 0.23851 0.24814 0.24895 0.24936 0.25003 0.25099 0.26282 0.26606 0.27076 0.28671 0.29268 0.30913 0.31459 0.31754 0.33246 0.33561 0.34055 0.34312 0.34447 0.34715 0.34786 0.34885 0.35247 0.35643 0.35842 0.35889 0.36121 0.36347 0.37009 0.38516 0.39411 0.40411 0.41708 0.42394 0.44010 0.45313 0.45624 0.46038 0.48071 0.49069 0.49712 0.50960 0.51616 0.52378 0.71287 1.00256 -1.05952067e-07 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 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 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 2.61985 2.59197 2.03820 2.63784 2.83708 2.59433 2.72752 2.58142 2.72496 1.90889 2.28602 2.89896 2.41293 2.76137 2.78632 2.05919 2.07273 2.92761 2.06820 2.06141 2.58288 2.87951 2.55672 2.69894 1.91615 2.05280 2.91799 3.54841 2.06102 2.06708 2.84625 3.56222 2.57003 2.80389 2.67308 2.04633 2.79665 2.65057 3.50680 2.58591 2.04426 2.04320 1.89703 2.28530 2.10084 1.83700 2.40728 2.03443 1.92299 2.16857 2.19158 1.85770 2.11516 2.30810 1.90996 2.19053 2.18269 2.22954 1.97388 2.07956 2.11974 2.01735 2.14524 2.06177 1.87713 1.84286 2.05269 1.86464 1.91221 1.90499 1.91114 1.90334 1.97161 1.91479 1.89082 1.87139 2.08982 2.05823 2.13424 2.17210 1.96744 2.14354 2.08772 2.04103 2.12789 1.92004 1.94699 1.92575 1.97548 1.89006 1.80140 1.92724 1.93569 1.84798 1.89037 1.91214 1.95056 1.47047 2.19473 1.95087 2.12886 2.06601 2.12178 2.08971 1.91133 1.96397 1.98219 1.67306 1.89138 2.01352 2.15283 2.06019 2.06833 2.11732 2.05340 2.10688 2.07755 2.09269 2.11204 0.00232 -3.02807 3.13762 0.10723 0.00590 -3.13435 -3.13018 0.01276 -0.00976 -3.14155 3.04860 -0.08319 -2.77914 1.40872 -0.67023 0.48245 -1.61288 2.59135 0.01337 -3.06487 -3.13819 0.06675 -0.15252 3.03243 3.00039 -0.09784 -0.01175 3.12850 3.05661 -0.08631 -3.13336 0.03040 0.09035 -3.02907 -0.10037 3.05658 3.06130 -0.06494 -0.09262 3.00238 0.02573 3.12280 -3.07180 0.02527 2.71704 -1.57987 0.54977 -0.72516 1.36316 -2.88240 -2.87475 -0.78644 1.25119 1.37227 -2.82261 -0.78498 0.07159 -3.08685 -3.02347 0.10128 -2.50183 1.94316 -0.38495 0.59403 -1.24416 2.71091 -3.11326 0.26901 0.04339 -2.85752 -2.96405 1.11184 -0.87976 -0.07549 -2.28279 2.00879 2.58148 0.48582 -1.63331 0.40486 -1.69081 2.47325 -1.63415 2.55337 0.43425 1.25540 -2.92542 -0.82689 -2.67792 0.32358 -0.59953 2.40196 1.49575 -1.78593 -1.07126 0.96067 3.04109 2.88378 -0.14310 -0.10435 -3.13123 1.08196 -0.90696 -2.88843 -2.19363 2.10064 0.11917 -0.01502 -3.09029 3.01404 -0.06124 2.28779 -0.96636 -1.86740 1.16165 -0.01649 3.01256 0.11558 -3.07113 -3.09262 0.00385 -0.09380 3.09344 -3.11941 0.06782 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00007 -0.00005 -0.00006 -0.00004 0.00012 0.00011 0.00027 0.00013 0.00016 0.00028 0.00030 0.00001 -0.00009 0.00013 -0.00006 0.00023 0.00003 0.00018 0.00017 0.00017 -0.00009 -0.00006 -0.00005 -0.00010 -0.00007 -0.00006 -0.00009 -0.00006 -0.00005 -0.00026 -0.00029 -0.00006 -0.00008 0.00027 0.00034 0.00015 0.00007 0.00014 -0.00005 0.00006 0.00007 0.00008 0.00010 -0.00003 -0.00008 -0.00004 -0.00004 -0.00010 -0.00006 -0.00002 -0.00000 -0.00000 -0.00011 -0.00009 -0.00009 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00007 0.00011 0.00006 0.00011 0.00004 0.00009 -0.00000 0.00005 -0.00005 0.00027 0.00020 0.00021 0.00014 -0.00015 -0.00014 0.00011 -0.00011 -0.00009 0.00015 -0.00060 -0.00066 -0.00054 -0.00060 0.00008 0.00028 0.00005 0.00026 -0.00017 0.00003 0.00059 0.00042 0.00065 0.00048 -0.00018 -0.00001 -0.00040 -0.00023 2.61985 2.59198 2.03820 2.63786 2.83708 2.59433 2.72752 2.58141 2.72495 1.90890 2.28602 2.89894 2.41293 2.76146 2.78633 2.05919 2.07274 2.92759 2.06820 2.06141 2.58286 2.87947 2.55679 2.69883 1.91614 2.05280 2.91796 3.54860 2.06102 2.06709 2.84619 3.56235 2.57004 2.80387 2.67306 2.04634 2.79662 2.65061 3.50676 2.58588 2.04427 2.04320 1.89702 2.28530 2.10085 1.83701 2.40725 2.03445 1.92297 2.16856 2.19161 1.85772 2.11514 2.30809 1.90996 2.19054 2.18269 2.22952 1.97389 2.07957 2.11973 2.01734 2.14525 2.06173 1.87713 1.84287 2.05270 1.86463 1.91222 1.90498 1.91111 1.90336 1.97160 1.91481 1.89082 1.87139 2.08978 2.05827 2.13423 2.17215 1.96737 2.14356 2.08773 2.04102 2.12789 1.92009 1.94704 1.92574 1.97547 1.89002 1.80134 1.92722 1.93572 1.84799 1.89036 1.91215 1.95055 1.47043 2.19471 1.95092 2.12883 2.06606 2.12173 2.08972 1.91134 1.96406 1.98231 1.67295 1.89122 2.01351 2.15275 2.06026 2.06833 2.11735 2.05340 2.10688 2.07755 2.09269 2.11204 0.00229 -3.02809 3.13758 0.10720 0.00587 -3.13437 -3.13021 0.01274 -0.00968 -3.14120 3.04867 -0.08286 -2.77930 1.40853 -0.67042 0.48230 -1.61306 2.59118 0.01326 -3.06486 -3.13856 0.06651 -0.15280 3.03226 3.00041 -0.09772 -0.01167 3.12858 3.05656 -0.08638 -3.13340 0.03052 0.09046 -3.02880 -0.10023 3.05673 3.06158 -0.06464 -0.09261 3.00229 0.02586 3.12273 -3.07157 0.02531 2.71723 -1.57970 0.54994 -0.72525 1.36309 -2.88246 -2.87485 -0.78651 1.25112 1.37218 -2.82267 -0.78503 0.07133 -3.08713 -3.02353 0.10119 -2.50156 1.94351 -0.38480 0.59410 -1.24401 2.71086 -3.11320 0.26909 0.04347 -2.85742 -2.96407 1.11176 -0.87980 -0.07553 -2.28289 2.00873 2.58147 0.48581 -1.63331 0.40475 -1.69090 2.47316 -1.63418 2.55335 0.43423 1.25539 -2.92540 -0.82693 -2.67786 0.32369 -0.59948 2.40207 1.49579 -1.78585 -1.07126 0.96072 3.04103 2.88405 -0.14290 -0.10414 -3.13109 1.08181 -0.90709 -2.88832 -2.19374 2.10055 0.11932 -0.01562 -3.09095 3.01350 -0.06183 2.28786 -0.96607 -1.86734 1.16191 -0.01666 3.01259 0.11617 -3.07071 -3.09197 0.00433 -0.09398 3.09342 -3.11981 0.06759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001464 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.861246e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3864 1.3716 1.0786 1.3959 1.5013 1.3729 1.4433 1.366 1.442 1.0101 1.2097 1.5341 1.2769 1.4613 1.4745 1.0897 1.0968 1.5492 1.0944 1.0909 1.3668 1.5238 1.353 1.4282 1.014 1.0863 1.5441 1.8777 1.0906 1.0938 1.5062 1.885 1.36 1.4838 1.4145 1.0829 1.4799 1.4026 1.8557 1.3684 1.0818 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 23 23 29 28 28 31 18 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 30 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 29 30 30 31 32 32 27 28 33 28 33 33 34 36 36 34 35 35 33 37 37 108.6919 130.9379 120.3693 105.2524 137.9271 116.5644 110.179 124.25 125.5683 106.4386 121.1895 132.2444 109.4326 125.5083 125.059 127.7432 113.0952 119.1499 121.452 115.5857 122.9129 118.1306 107.5519 105.5882 117.6107 106.8363 109.5615 109.1478 109.5002 109.0534 112.9651 109.7092 108.3357 107.2228 119.7376 117.9281 122.2827 124.4521 112.7263 122.8156 119.6174 116.9425 121.9194 110.0105 111.5546 110.3371 113.1868 108.2922 103.2125 110.4227 110.9069 105.8813 108.3105 109.5576 111.7591 84.2516 125.7488 111.7767 121.9745 118.3736 121.569 119.7318 109.5112 112.5274 113.5712 95.8592 108.3679 115.3665 123.3479 118.04 118.5064 121.3137 117.6514 120.7153 119.0349 119.9025 121.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 30 30 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 24 24 25 25 21 21 21 23 23 30 30 23 23 23 29 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 18 18 18 18 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 30 30 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 30 30 30 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 12 19 30 19 30 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 27 28 33 27 28 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 29 30 29 30 29 30 18 28 33 31 32 31 32 18 27 33 18 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 0.1331 -173.4954 179.7723 6.1438 0.3381 -179.585 -179.346 0.7309 -0.5593 -179.9973 174.6717 -4.7663 -159.2328 80.7138 -38.4013 27.6422 -92.4112 148.4737 0.766 -175.6042 -179.8051 3.8247 -8.739 173.7457 171.9095 -5.6058 -0.6735 179.2501 175.131 -4.9454 -179.5282 1.742 5.1767 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.18109999999984 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2025-08-16T06:17:05.000 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 C C C C N H H C O C N C H H C H H C C N C H C H H H S C C C C H C C H Br H -0.305782 0.856943 1.085143 -0.465797 -0.131481 0.362446 0.174548 -0.974652 -0.250146 -0.292901 0.201139 -0.248406 0.200229 0.215291 -0.809026 0.232729 0.217750 0.098864 -0.220522 0.012738 -1.030447 0.276753 -0.081613 0.237263 0.259855 0.350284 0.241920 -1.189664 -0.006204 0.550739 0.694607 0.210103 0.421102 -0.377520 0.241709 0.037992 0.204012 1.00000 -57.30235 -19.74322 -14.92761 -14.91279 -14.87399 -10.79259 -10.76754 -10.76092 -10.75419 -10.74782 -10.74677 -10.73680 -10.72097 -10.70999 -10.70615 -10.70100 -10.69846 -10.69513 -10.69416 -10.68171 -10.65994 -10.65830 -10.65677 -9.16511 -8.40964 -6.99320 -6.98340 -6.98153 -6.33047 -6.32878 -6.32368 -3.02490 -3.02178 -3.02006 -3.01141 -3.01134 -1.30345 -1.22626 -1.21936 -1.17320 -1.15431 -1.09545 -1.06276 -1.04146 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1.70660 1.71092 1.71459 1.72614 1.73034 1.74574 1.75604 1.76637 1.77080 1.77825 1.78543 1.79452 1.79862 1.80682 1.81483 1.83400 1.83621 1.85140 1.85654 1.87010 1.87640 1.88415 1.88656 1.90335 1.90681 1.91439 1.92572 1.93020 1.94010 1.95480 1.95669 1.96918 1.97688 1.98024 1.98728 2.00290 2.00821 2.01887 2.02595 2.03871 2.07556 2.07872 2.08445 2.10310 2.10593 2.12689 2.13759 2.14142 2.14831 2.15908 2.18662 2.19281 2.20803 2.22282 2.22956 2.25043 2.27493 2.28484 2.30027 2.31709 2.33903 2.35399 2.36402 2.37419 2.39534 2.41119 2.41761 2.43132 2.44989 2.45466 2.46132 2.47401 2.48873 2.49303 2.50066 2.50822 2.51414 2.55452 2.56616 2.57236 2.59043 2.60415 2.62093 2.63027 2.64496 2.65043 2.66322 2.67405 2.68408 2.68841 2.69625 2.71830 2.72290 2.73746 2.74543 2.75520 2.76053 2.76738 2.78040 2.78814 2.80400 2.80529 2.81026 2.81916 2.83164 2.83874 2.84666 2.86228 2.87126 2.87865 2.89406 2.90932 2.91792 2.93715 2.93958 2.96436 2.96774 2.97531 3.01011 3.04010 3.04566 3.06641 3.08466 3.09961 3.10837 3.13545 3.14025 3.18810 3.21322 3.22167 3.25025 3.26242 3.30177 3.31529 3.31720 3.36294 3.39895 3.41399 3.44164 3.46321 3.48559 3.49222 3.53310 3.54471 3.57255 3.60797 3.63124 3.64537 3.67693 3.68437 3.70046 3.75564 3.78338 3.79993 3.85868 3.89859 3.92382 3.95199 3.97228 4.00697 4.03618 4.07513 4.09740 4.11286 4.15123 4.16393 4.19218 4.21361 4.24887 4.27094 4.34374 4.40402 4.48504 4.56957 4.61781 4.68964 4.80152 4.86311 4.95510 5.01720 5.07134 5.08345 5.28666 5.77448 6.79132 7.51753 7.63324 7.69358 8.05558 17.44998 17.55033 17.64397 23.51239 23.60192 23.73038 23.77057 23.79233 23.81907 23.82145 23.85015 23.86986 23.91063 23.93285 23.93857 23.99225 24.05896 24.07203 24.09344 24.12121 24.14462 35.62149 35.64742 35.70214 48.30047 50.06183 189.38059 290.66076 290.78280 290.872841020 .87791 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 C C C C N H H C O C N C H H C H H C C N C H C H H H S C C C C H C C H Br H -0.304992 0.864366 1.090064 -0.468943 -0.131436 0.362382 0.174548 -0.974554 -0.250619 -0.292349 0.198939 -0.245767 0.200209 0.215187 -0.812445 0.232765 0.217646 0.099895 -0.224513 0.013900 -1.027319 0.276657 -0.077177 0.236575 0.259927 0.349909 0.240760 -1.193787 -0.008683 0.547579 0.694084 0.210096 0.417940 -0.374430 0.241701 0.037744 0.204142 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8733 -0.2019 -0.4134 0.9871 -108.0316 -116.3567 -140.0207 10.7811 -15.1258 -14.2032 13.4381 5.1129 -18.5510 10.7811 -15.1258 -14.2032 73.4153 -3.8360 -116.4228 6.0663 -117.9360 -3.8232 76.0107 -11.6616 -20.3314 30.6204 -5174.7934 -2971.1699 -1619.3967 150.8328 680.1939 -173.0004 125.7603 1099.7986 217.8698 -1532.2421 -1189.5044 -815.5172 -33.4677 304.8963 -61.3194 0 -3905.1580177 5.399E-9 1.108E-5 9.9908921,3.8013269,-13.792219,8.0154563,-11.2456791,-10.5597067 C01 [X(C18H13Br1N3O1S1)] -0.1271169 -0.0900863 -0.2790644 -0.000001192 -0.000006191 -0.000001870 0.000005096 0.000000198 0.000003628 0.000010791 0.000017033 0.000017604 -0.000004665 -0.000006078 0.000002975 0.000002109 0.000002420 -0.000005092 -0.000002176 0.000000336 0.000003984 -0.000001609 -0.000004258 0.000004490 0.000007102 0.000013955 0.000020683 0.000000374 -0.000005741 -0.000008804 0.000001205 -0.000024577 -0.000003298 0.000003750 0.000008626 0.000001281 -0.000005894 0.000002942 0.000000807 0.000004030 0.000000219 0.000001724 0.000001406 0.000000864 0.000003630 0.000002468 -0.000000584 0.000002414 -0.000000629 -0.000002785 0.000001906 0.000001555 -0.000000272 0.000004370 -0.000000449 0.000019672 -0.000019420 0.000002183 -0.000034712 -0.000005203 0.000018180 0.000030082 -0.000001249 -0.000047574 -0.000006412 -0.000019172 0.000001272 0.000000333 -0.000002272 0.000004328 -0.000014602 0.000017444 0.000000729 0.000002746 -0.000001993 -0.000004372 -0.000002117 -0.000009254 0.000001158 -0.000001454 -0.000000636 0.000018288 0.000003605 0.000020552 -0.000019575 0.000010188 -0.000010956 -0.000004000 -0.000003651 0.000013286 0.000003688 -0.000013989 -0.000001236 0.000003997 -0.000010186 -0.000031992 0.000003449 0.000011188 0.000000236 0.000008011 0.000005790 -0.000020746 -0.000002612 0.000012534 0.000017915 -0.000006310 -0.000009161 0.000003620 -0.000009108 -0.000006203 0.000001035 0.000004995 0.000010241 -0.000000388 386.18109999999984 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,28,31,21,3,18,10,4,19,8,30,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:37nC3C3C3C3NHHC3O1C3N2CHHCHHC3C3NCHCHHHSC3C3CC3HC3C3HBrH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;/rC:-4.338,-2.502,1.499;-2.9697,-2.6022,1.3;-2.5274,-1.2903,1.1218;-3.5862,-.4195,1.1957;-4.6954,-1.1791,1.438;-5.6316,-.8183,1.5547;-5.0843,-3.2609,1.6732;-3.4117,.9909,.951;-4.253,1.8591,.9915;-1.1526,-.9219,.8821;-.2077,-1.7752,.9791;-.5399,-3.1287,1.4605;.2226,-3.8086,1.0813;-.4192,-3.0919,2.55;-1.9456,-3.6857,1.1233;-1.9665,-4.0312,.0851;-2.1314,-4.5543,1.7565;-.9205,.4891,.5816;-1.9719,1.3624,.5735;-1.8384,2.6677,.2436;-.564,3.1653,-.1664;-.588,4.25,-.2196;-.0917,2.5026,-1.4787;.506,3.2019,-2.0646;-.9452,2.1874,-2.086;-2.5972,3.2876,.5047;.7598,2.6649,1.0677;.762,1.3326,-1.0656;1.7664,.7834,-1.8;.515,.9415,.3442;2.6709,-.0913,-1.1536;1.9467,1.0805,-2.8255;1.526,.0385,.9381;2.5956,-.4079,.2107;1.4508,-.1724,1.9964;4.0861,-.77,-2.1436;3.3548,-1.0317,.6619; Gaussian 16 GINC-EXP-1-29 APOTLURI1 Title Card Required ES64L-G16RevC.01 RM062X 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(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 0 386.18109999999984 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,28,31,21,3,18,10,4,19,8,30,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:37nC3C3C3C3NHHC3O1C3N2CHHCHHC3C3NCHCHHHSC3C3CC3HC3C3HBrH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;/rC:-4.338,-2.502,1.499;-2.9697,-2.6022,1.3;-2.5274,-1.2903,1.1218;-3.5862,-.4195,1.1957;-4.6954,-1.1791,1.438;-5.6316,-.8183,1.5547;-5.0843,-3.2609,1.6732;-3.4117,.9909,.951;-4.253,1.8591,.9915;-1.1526,-.9219,.8821;-.2077,-1.7752,.9791;-.5399,-3.1287,1.4605;.2226,-3.8086,1.0813;-.4192,-3.0919,2.55;-1.9456,-3.6857,1.1233;-1.9665,-4.0312,.0851;-2.1314,-4.5543,1.7565;-.9205,.4891,.5816;-1.9719,1.3624,.5735;-1.8384,2.6677,.2436;-.564,3.1653,-.1664;-.588,4.25,-.2196;-.0917,2.5026,-1.4787;.506,3.2019,-2.0646;-.9452,2.1874,-2.086;-2.5972,3.2876,.5047;.7598,2.6649,1.0677;.762,1.3326,-1.0656;1.7664,.7834,-1.8;.515,.9415,.3442;2.6709,-.0913,-1.1536;1.9467,1.0805,-2.8255;1.526,.0385,.9381;2.5956,-.4079,.2107;1.4508,-.1724,1.9964;4.0861,-.77,-2.1436;3.3548,-1.0317,.6619; Title Card Required 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 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3864 1.3716 1.0786 1.3959 1.5013 1.3729 1.4433 1.366 1.442 1.0101 1.2097 1.5341 1.2769 1.4613 1.4745 1.0897 1.0968 1.5492 1.0944 1.0909 1.3668 1.5238 1.353 1.4282 1.014 1.0863 1.5441 1.8777 1.0906 1.0938 1.5062 1.885 1.36 1.4838 1.4145 1.0829 1.4799 1.4026 1.8557 1.3684 1.0818 1.0812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 23 23 29 28 28 31 18 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 30 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 29 30 30 31 32 32 27 28 33 28 33 33 34 36 36 34 35 35 33 37 37 108.6919 130.9379 120.3693 105.2524 137.9271 116.5644 110.179 124.25 125.5683 106.4386 121.1895 132.2444 109.4326 125.5083 125.059 127.7432 113.0952 119.1499 121.452 115.5857 122.9129 118.1306 107.5519 105.5882 117.6107 106.8363 109.5615 109.1478 109.5002 109.0534 112.9651 109.7092 108.3357 107.2228 119.7376 117.9281 122.2827 124.4521 112.7263 122.8156 119.6174 116.9425 121.9194 110.0105 111.5546 110.3371 113.1868 108.2922 103.2125 110.4227 110.9069 105.8813 108.3105 109.5576 111.7591 84.2516 125.7488 111.7767 121.9745 118.3736 121.569 119.7318 109.5112 112.5274 113.5712 95.8592 108.3679 115.3665 123.3479 118.04 118.5064 121.3137 117.6514 120.7153 119.0349 119.9025 121.011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 30 30 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 24 24 25 25 21 21 21 23 23 30 30 23 23 23 29 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 18 18 18 18 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 30 30 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 30 30 30 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 12 19 30 19 30 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 27 28 33 27 28 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 29 30 29 30 29 30 18 28 33 31 32 31 32 18 27 33 18 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 37 0.1331 -173.4954 179.7723 6.1438 0.3381 -179.585 -179.346 0.7309 -0.5593 -179.9973 174.6717 -4.7663 -159.2328 80.7138 -38.4013 27.6422 -92.4112 148.4737 0.766 -175.6042 -179.8051 3.8247 -8.739 173.7457 171.9095 -5.6058 -0.6735 179.2501 175.131 -4.9454 -179.5282 1.742 5.1767 -173.553 -5.7507 175.1289 175.3995 -3.721 -5.3068 172.0235 1.4739 178.9231 -176.0012 1.448 155.6751 -90.5202 31.4996 -41.5483 78.1031 -165.1496 -164.711 -45.0596 71.6877 78.6251 -161.7235 -44.9761 4.102 -176.8633 -173.2321 5.8026 -143.3444 111.3351 -22.0563 34.0357 -71.2849 155.3238 -178.3767 15.4133 2.4862 -163.7237 -169.8273 63.7037 -50.4067 -4.3253 -130.7943 115.0952 147.9082 27.8353 -93.5815 23.1966 -96.8763 141.7069 -93.6299 146.2972 24.8804 71.9293 -167.614 -47.3774 -153.4336 18.5397 -34.3508 137.6224 85.7004 -102.3263 -61.3787 55.0422 174.2415 165.2286 -8.199 -5.9786 -179.4062 61.9916 -51.9649 -165.4947 -125.6857 120.3577 6.828 -0.8604 -177.0606 172.6915 -3.5087 131.0804 -55.3681 -106.9939 66.5576 -0.9446 172.6068 6.6224 -175.963 -177.1941 0.2205 -5.3742 177.2408 -178.7292 3.8858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00305 0.00323 0.00449 0.00711 0.00790 0.00801 0.01008 0.01237 0.01304 0.01350 0.01476 0.01595 0.01728 0.01774 0.01816 0.01953 0.02019 0.02117 0.02337 0.02649 0.03005 0.03397 0.03619 0.03651 0.04217 0.04299 0.04444 0.04534 0.04626 0.04990 0.05099 0.05477 0.06364 0.07084 0.07323 0.07814 0.08454 0.08884 0.09280 0.09717 0.10142 0.10442 0.10964 0.10997 0.11350 0.11651 0.11675 0.11928 0.12505 0.13447 0.14690 0.15836 0.16453 0.16672 0.16906 0.17712 0.19056 0.19342 0.19872 0.20633 0.20745 0.21479 0.21770 0.22614 0.23712 0.23919 0.25225 0.26027 0.26595 0.27238 0.28010 0.28537 0.30366 0.30832 0.31694 0.33050 0.33607 0.33697 0.34026 0.34658 0.34809 0.34838 0.35190 0.35467 0.35605 0.36629 0.36680 0.37069 0.37160 0.37360 0.38073 0.39547 0.41630 0.42000 0.44398 0.45030 0.46707 0.47044 0.47728 0.48132 0.53772 0.54987 0.67197 0.87262 Angle between quadratic step and forces= 59.17 degrees. 1 2 0.00035757 0.00000007 0.00000005 0.00000002 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 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 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 2.61985 2.59197 2.03820 2.63784 2.83708 2.59433 2.72752 2.58142 2.72496 1.90889 2.28602 2.89896 2.41293 2.76137 2.78632 2.05919 2.07273 2.92761 2.06820 2.06141 2.58288 2.87951 2.55672 2.69894 1.91615 2.05280 2.91799 3.54841 2.06102 2.06708 2.84625 3.56222 2.57003 2.80389 2.67308 2.04633 2.79665 2.65057 3.50680 2.58591 2.04426 2.04320 1.89703 2.28530 2.10084 1.83700 2.40728 2.03443 1.92299 2.16857 2.19158 1.85770 2.11516 2.30810 1.90996 2.19053 2.18269 2.22954 1.97388 2.07956 2.11974 2.01735 2.14524 2.06177 1.87713 1.84286 2.05269 1.86464 1.91221 1.90499 1.91114 1.90334 1.97161 1.91479 1.89082 1.87139 2.08982 2.05823 2.13424 2.17210 1.96744 2.14354 2.08772 2.04103 2.12789 1.92004 1.94699 1.92575 1.97548 1.89006 1.80140 1.92724 1.93569 1.84798 1.89037 1.91214 1.95056 1.47047 2.19473 1.95087 2.12886 2.06601 2.12178 2.08971 1.91133 1.96397 1.98219 1.67306 1.89138 2.01352 2.15283 2.06019 2.06833 2.11732 2.05340 2.10688 2.07755 2.09269 2.11204 0.00232 -3.02807 3.13762 0.10723 0.00590 -3.13435 -3.13018 0.01276 -0.00976 -3.14155 3.04860 -0.08319 -2.77914 1.40872 -0.67023 0.48245 -1.61288 2.59135 0.01337 -3.06487 -3.13819 0.06675 -0.15252 3.03243 3.00039 -0.09784 -0.01175 3.12850 3.05661 -0.08631 -3.13336 0.03040 0.09035 -3.02907 -0.10037 3.05658 3.06130 -0.06494 -0.09262 3.00238 0.02573 3.12280 -3.07180 0.02527 2.71704 -1.57987 0.54977 -0.72516 1.36316 -2.88240 -2.87475 -0.78644 1.25119 1.37227 -2.82261 -0.78498 0.07159 -3.08685 -3.02347 0.10128 -2.50183 1.94316 -0.38495 0.59403 -1.24416 2.71091 -3.11326 0.26901 0.04339 -2.85752 -2.96405 1.11184 -0.87976 -0.07549 -2.28279 2.00879 2.58148 0.48582 -1.63331 0.40486 -1.69081 2.47325 -1.63415 2.55337 0.43425 1.25540 -2.92542 -0.82689 -2.67792 0.32358 -0.59953 2.40196 1.49575 -1.78593 -1.07126 0.96067 3.04109 2.88378 -0.14310 -0.10435 -3.13123 1.08196 -0.90696 -2.88843 -2.19363 2.10064 0.11917 -0.01502 -3.09029 3.01404 -0.06124 2.28779 -0.96636 -1.86740 1.16165 -0.01649 3.01256 0.11558 -3.07113 -3.09262 0.00385 -0.09380 3.09344 -3.11941 0.06782 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 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0.00023 -0.00060 -0.00062 -0.00060 -0.00062 0.00005 0.00044 0.00004 0.00043 -0.00023 0.00015 0.00060 0.00046 0.00063 0.00049 -0.00016 -0.00002 -0.00056 -0.00042 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00012 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00007 -0.00017 -0.00001 0.00000 -0.00006 0.00028 0.00002 0.00002 -0.00007 0.00016 0.00003 -0.00002 -0.00005 0.00001 -0.00005 0.00009 -0.00006 -0.00007 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00008 0.00005 -0.00004 -0.00003 0.00007 0.00003 -0.00002 -0.00004 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00009 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00005 0.00004 -0.00003 0.00006 -0.00001 -0.00001 -0.00005 0.00008 -0.00005 0.00008 -0.00011 0.00003 0.00006 -0.00002 0.00002 0.00007 0.00011 -0.00004 0.00000 -0.00006 -0.00011 -0.00006 0.00008 0.00003 -0.00003 -0.00004 0.00003 -0.00004 -0.00006 0.00008 -0.00002 0.00006 -0.00007 0.00001 0.00003 0.00011 0.00015 -0.00012 -0.00021 -0.00003 -0.00010 0.00010 -0.00000 0.00004 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00013 0.00003 0.00015 -0.00000 0.00014 -0.00002 0.00012 -0.00001 0.00074 -0.00011 0.00064 -0.00044 -0.00050 -0.00051 -0.00030 -0.00037 -0.00037 0.00001 0.00033 -0.00075 -0.00043 -0.00047 -0.00053 0.00039 0.00033 -0.00000 -0.00014 -0.00037 -0.00051 -0.00010 0.00013 0.00031 0.00054 0.00025 0.00031 0.00047 0.00053 -0.00006 0.00000 0.00007 -0.00024 0.00001 -0.00030 0.00043 0.00044 0.00039 -0.00020 -0.00014 -0.00012 -0.00022 -0.00016 -0.00014 -0.00021 -0.00016 -0.00014 -0.00035 -0.00042 -0.00004 -0.00011 0.00041 0.00048 0.00027 0.00010 0.00017 -0.00004 0.00004 -0.00022 0.00010 -0.00016 0.00003 -0.00011 -0.00003 0.00030 0.00016 0.00025 0.00021 0.00023 0.00014 0.00003 0.00005 -0.00004 0.00016 0.00018 0.00009 -0.00005 -0.00002 -0.00010 -0.00000 -0.00000 -0.00008 -0.00008 -0.00013 -0.00013 -0.00002 0.00005 -0.00010 0.00017 0.00016 0.00016 0.00015 -0.00007 -0.00007 0.00024 -0.00007 -0.00008 0.00023 -0.00060 -0.00062 -0.00060 -0.00062 0.00005 0.00044 0.00004 0.00043 -0.00023 0.00015 0.00060 0.00046 0.00063 0.00049 -0.00016 -0.00002 -0.00056 -0.00042 2.61986 2.59197 2.03821 2.63787 2.83707 2.59433 2.72754 2.58141 2.72494 1.90890 2.28602 2.89893 2.41293 2.76149 2.78634 2.05919 2.07274 2.92758 2.06820 2.06142 2.58287 2.87947 2.55679 2.69877 1.91614 2.05280 2.91794 3.54869 2.06104 2.06710 2.84618 3.56238 2.57006 2.80387 2.67303 2.04634 2.79660 2.65066 3.50674 2.58584 2.04428 2.04320 1.89702 2.28530 2.10085 1.83703 2.40720 2.03448 1.92294 2.16854 2.19165 1.85774 2.11514 2.30806 1.90996 2.19055 2.18268 2.22953 1.97388 2.07956 2.11973 2.01731 2.14528 2.06168 1.87713 1.84287 2.05270 1.86464 1.91225 1.90495 1.91108 1.90338 1.97159 1.91485 1.89080 1.87138 2.08977 2.05832 2.13419 2.17218 1.96733 2.14357 2.08778 2.04101 2.12791 1.92011 1.94711 1.92571 1.97549 1.89000 1.80129 1.92718 1.93577 1.84800 1.89034 1.91210 1.95059 1.47043 2.19467 1.95096 2.12883 2.06607 2.12171 2.08972 1.91136 1.96408 1.98234 1.67294 1.89117 2.01350 2.15273 2.06029 2.06833 2.11737 2.05340 2.10688 2.07755 2.09268 2.11205 0.00233 -3.02793 3.13764 0.10738 0.00590 -3.13421 -3.13020 0.01288 -0.00977 -3.14081 3.04848 -0.08255 -2.77957 1.40822 -0.67074 0.48215 -1.61325 2.59098 0.01338 -3.06455 -3.13894 0.06632 -0.15299 3.03190 3.00078 -0.09751 -0.01176 3.12836 3.05624 -0.08682 -3.13346 0.03054 0.09066 -3.02853 -0.10012 3.05689 3.06177 -0.06442 -0.09268 3.00238 0.02579 3.12256 -3.07179 0.02497 2.71748 -1.57944 0.55016 -0.72535 1.36301 -2.88252 -2.87497 -0.78660 1.25104 1.37205 -2.82277 -0.78512 0.07124 -3.08727 -3.02351 0.10117 -2.50142 1.94365 -0.38468 0.59413 -1.24398 2.71087 -3.11322 0.26879 0.04349 -2.85768 -2.96402 1.11173 -0.87979 -0.07519 -2.28263 2.00904 2.58169 0.48605 -1.63317 0.40488 -1.69076 2.47321 -1.63399 2.55355 0.43434 1.25536 -2.92544 -0.82699 -2.67792 0.32358 -0.59961 2.40189 1.49563 -1.78606 -1.07128 0.96072 3.04099 2.88395 -0.14294 -0.10419 -3.13108 1.08189 -0.90703 -2.88819 -2.19370 2.10056 0.11941 -0.01561 -3.09091 3.01344 -0.06186 2.28784 -0.96592 -1.86735 1.16208 -0.01672 3.01271 0.11619 -3.07067 -3.09199 0.00434 -0.09396 3.09341 -3.11998 0.06740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001625 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.294968e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3864 1.3716 1.0786 1.3959 1.5013 1.3729 1.4433 1.366 1.442 1.0101 1.2097 1.5341 1.2769 1.4613 1.4745 1.0897 1.0968 1.5492 1.0944 1.0909 1.3668 1.5238 1.353 1.4282 1.014 1.0863 1.5441 1.8777 1.0906 1.0938 1.5062 1.885 1.36 1.4838 1.4145 1.0829 1.4799 1.4026 1.8557 1.3684 1.0818 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 23 23 29 28 28 31 18 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 30 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 29 30 30 31 32 32 27 28 33 28 33 33 34 36 36 34 35 35 33 37 37 108.6919 130.9379 120.3693 105.2524 137.9271 116.5644 110.179 124.25 125.5683 106.4386 121.1895 132.2444 109.4326 125.5083 125.059 127.7432 113.0952 119.1499 121.452 115.5857 122.9129 118.1306 107.5519 105.5882 117.6107 106.8363 109.5615 109.1478 109.5002 109.0534 112.9651 109.7092 108.3357 107.2228 119.7376 117.9281 122.2827 124.4521 112.7263 122.8156 119.6174 116.9425 121.9194 110.0105 111.5546 110.3371 113.1868 108.2922 103.2125 110.4227 110.9069 105.8813 108.3105 109.5576 111.7591 84.2516 125.7488 111.7767 121.9745 118.3736 121.569 119.7318 109.5112 112.5274 113.5712 95.8592 108.3679 115.3665 123.3479 118.04 118.5064 121.3137 117.6514 120.7153 119.0349 119.9025 121.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 30 30 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 24 24 25 25 21 21 21 23 23 30 30 23 23 23 29 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 18 18 18 18 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 30 30 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 30 30 30 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 12 19 30 19 30 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 27 28 33 27 28 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 29 30 29 30 29 30 18 28 33 31 32 31 32 18 27 33 18 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 0.1331 -173.4954 179.7723 6.1438 0.3381 -179.585 -179.346 0.7309 -0.5593 -179.9973 174.6717 -4.7663 -159.2328 80.7138 -38.4013 27.6422 -92.4112 148.4737 0.766 -175.6042 -179.8051 3.8247 -8.739 173.7457 171.9095 -5.6058 -0.6735 179.2501 175.131 -4.9454 -179.5282 1.742 5.1767 -173.553 -5.7507 175.1289 175.3995 -3.721 -5.3068 172.0235 1.4739 178.9231 -176.0012 1.448 155.6751 -90.5202 31.4996 -41.5483 78.1031 -165.1496 -164.711 -45.0596 71.6877 78.6251 -161.7235 -44.9761 4.102 -176.8633 -173.2321 5.8026 -143.3444 111.3351 -22.0563 34.0357 -71.2849 155.3238 -178.3767 15.4133 2.4862 -163.7237 -169.8273 63.7037 -50.4067 -4.3253 -130.7943 115.0952 147.9082 27.8353 -93.5815 23.1966 -96.8763 141.7069 -93.6299 146.2972 24.8804 71.9293 -167.614 -47.3774 -153.4336 18.5397 -34.3508 137.6224 85.7004 -102.3263 -61.3787 55.0422 174.2415 165.2286 -8.199 -5.9786 -179.4062 61.9916 -51.9649 -165.4947 -125.6857 120.3577 6.828 -0.8604 -177.0606 172.6915 -3.5087 131.0804 -55.3681 -106.9939 66.5576 -0.9446 172.6068 6.6224 -175.963 -177.1941 0.2205 -5.3742 177.2408 -178.7292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 37 37 37 1.00e+00 60 F 0.000000 1.386365 0.000000 2.211040 1.395884 0.000000 2.234744 2.270538 1.372859 0.000000 1.371612 2.241014 2.193670 1.366029 0.000000 2.123956 3.214504 3.169549 2.114637 1.010143 0.000000 1.078566 2.246077 3.274920 3.247503 2.130841 2.505982 0.000000 3.654901 3.636914 2.452441 1.441987 2.567864 2.926749 4.625692 0.000000 4.391363 4.652476 3.593486 2.382912 3.102604 3.063764 5.231724 1.209707 0.000000 3.608844 2.509887 1.443341 2.504626 3.595292 4.530399 4.642709 2.960862 4.166358 0.000000 4.225904 2.900956 2.374212 3.646844 4.550304 5.537706 5.144969 4.232883 5.438112 1.276870 0.000000 3.849703 2.491357 2.728553 4.085371 4.590147 5.592199 4.551332 5.047510 6.235833 2.362146 1.474458 0.000000 4.762438 3.419613 3.729142 5.099657 5.588168 6.590729 5.367792 6.021605 7.222353 3.203735 2.080979 1.089677 0.000000 4.099922 2.882158 3.119318 4.359541 4.814601 5.773092 4.749747 5.308484 6.452837 2.833453 2.060646 1.096842 1.755793 0.000000 2.695544 1.501320 2.465123 3.655867 3.734048 4.689851 3.214666 4.904023 6.007237 2.885412 2.586785 1.549224 2.172082 2.172070 0.000000 3.156222 2.127098 2.983648 4.111155 4.172673 5.090708 3.582740 5.297093 6.383215 3.311356 2.997050 2.177505 2.415394 3.058162 1.094442 0.000000 3.024477 2.172992 3.348727 4.419067 4.250546 5.123452 3.224768 5.747785 6.798451 3.862271 3.468297 2.157158 2.559975 2.387486 1.090851 1.759188 0.000000 4.633295 3.777736 2.457674 2.882438 4.214948 4.985044 5.708888 2.567846 3.626311 1.461255 2.406931 3.742446 4.475177 4.116992 4.332865 4.666234 5.318215 0.000000 4.624763 4.152286 2.765128 2.483568 3.824121 4.371695 5.680807 1.534062 2.371626 2.446385 3.622396 4.796623 5.640358 5.114505 5.078084 5.415689 6.035989 1.366801 0.000000 5.877929 5.492534 4.112385 3.673165 4.938349 5.316039 6.908605 2.405726 2.653955 3.709938 4.789539 6.063442 6.847820 6.364471 6.414981 6.702021 7.384663 2.388090 1.352960 0.000000 7.009636 6.418864 5.036540 4.882601 6.206175 6.671775 8.069325 3.753148 4.081128 4.260452 5.084058 6.500898 7.128210 6.822929 7.106978 7.336193 8.108499 2.801534 2.404211 1.428215 0.000000 7.912372 7.411779 6.021255 5.726812 7.006693 7.367114 8.956217 4.468274 4.540389 5.318060 6.155060 7.567718 8.203141 7.848746 8.162287 8.400689 9.154471 3.859647 3.298867 2.069211 1.086296 0.000000 7.207193 6.485606 5.203972 5.282285 6.576919 7.135870 8.250984 4.383028 4.881810 4.292621 4.934975 6.367986 6.817957 6.901923 6.964432 6.975002 8.026712 2.997665 3.007823 2.458576 1.544136 2.210265 0.000000 8.288410 7.555691 6.287633 6.363171 7.649545 8.181179 9.326873 5.415762 5.812952 5.332926 5.877485 7.320946 7.689267 7.858912 7.975770 7.940518 9.039724 4.049249 4.059983 3.333054 2.179260 2.387348 1.090646 0.000000 6.808353 6.205161 4.988751 4.953820 6.149448 6.652183 7.806922 4.091274 4.529906 4.303569 5.063693 6.403329 6.881006 7.045585 6.767169 6.665396 7.850070 3.162403 2.967809 2.540796 2.187771 2.804548 1.093849 1.770767 0.000000 6.126812 5.954872 4.619755 3.898415 5.022423 5.212348 7.101683 2.477377 2.240313 4.466445 5.618399 6.805471 7.657659 7.044439 7.030945 7.357849 7.954847 3.263184 2.025302 1.013983 2.144609 2.342601 3.290523 4.029680 3.263603 0.000000 7.271234 6.457975 5.143197 5.330839 6.683796 7.295277 8.344834 4.496383 5.077759 4.069074 4.545137 5.950558 6.495802 6.060373 6.903125 7.296296 7.807153 2.791767 3.066466 2.725764 1.877738 2.446705 2.689923 3.188065 3.616727 3.460415 0.000000 6.876890 5.916453 4.741815 5.204860 6.508454 7.236805 7.923452 4.647934 5.446047 3.541533 3.844408 5.289518 5.597546 5.834746 6.107903 6.126905 7.140926 2.501163 3.187844 3.202960 2.434289 3.324147 1.506173 2.134916 2.164845 4.191942 2.515148 0.000000 7.677232 6.595594 5.592258 6.250675 7.489295 8.279450 8.680468 5.867098 6.721768 4.315322 4.262168 5.590442 5.636606 6.222274 6.503629 6.377089 7.505506 3.602478 4.465844 4.552081 3.711165 4.478693 2.551791 2.740089 3.066900 5.533840 3.574434 1.360001 0.000000 6.061615 5.061080 3.852545 4.404256 5.730769 6.507203 7.125955 3.973597 4.898468 2.557903 2.881988 4.350331 4.815890 4.691145 5.298420 5.563525 6.261234 1.523769 2.532733 2.920352 2.523932 3.532822 2.475532 3.303280 3.096825 3.900732 1.885046 1.483755 2.487621 0.000000 7.872255 6.643857 5.799803 6.691665 7.884252 8.763288 8.841960 6.526706 7.506383 4.410605 3.958544 5.134985 4.980737 5.680625 6.278265 6.209856 7.172883 4.030666 5.162582 5.467919 4.695156 5.508188 3.803446 4.044989 4.374699 6.474538 4.022793 2.383049 1.414532 2.820979 0.000000 8.428132 7.399551 6.420279 7.002391 8.209783 8.956723 9.408590 6.556086 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4.458437 5.350284 4.648871 5.363829 5.289211 5.530185 3.064382 3.480751 3.927558 2.201453 3.379080 5.006705 1.081778 2.134238 0.000000 9.339941 8.062248 7.394123 8.374907 9.492627 10.397823 10.240572 8.300270 9.288844 6.051672 5.403552 6.320785 5.878791 6.907937 7.453606 7.227475 8.257750 5.837736 6.973573 7.253782 6.404690 7.123974 5.348568 5.347937 5.836485 8.255001 5.759803 4.078342 2.812923 4.676695 1.855720 2.909799 4.087173 2.809897 4.943904 0.000000 7.876620 6.547664 5.905819 6.988341 8.088792 9.033148 8.786908 7.068154 8.145157 4.514103 3.652979 4.494775 4.206864 4.695985 5.945646 6.135588 6.611021 4.538470 5.840677 6.389812 5.801537 6.649777 5.380751 5.785605 6.033558 7.355742 4.534662 3.911104 3.446520 3.472572 2.156024 4.313551 2.136839 1.081217 2.478792 2.911096 0.000000 0.3194379 0.1298162 0.1005506 1 -3905.15801773 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 5.33D-14 1.00D-09 XBig12= 2.63D+02 8.52D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 5.33D-14 1.00D-09 XBig12= 3.59D+01 1.29D+00. 111 vectors produced by pass 2 Test12= 5.33D-14 1.00D-09 XBig12= 9.56D-01 1.57D-01. 111 vectors produced by pass 3 Test12= 5.33D-14 1.00D-09 XBig12= 1.47D-02 1.43D-02. 111 vectors produced by pass 4 Test12= 5.33D-14 1.00D-09 XBig12= 1.92D-04 9.84D-04. 111 vectors produced by pass 5 Test12= 5.33D-14 1.00D-09 XBig12= 1.17D-06 7.02D-05. 110 vectors produced by pass 6 Test12= 5.33D-14 1.00D-09 XBig12= 5.32D-09 5.10D-06. 39 vectors produced by pass 7 Test12= 5.33D-14 1.00D-09 XBig12= 2.20D-11 2.99D-07. 3 vectors produced by pass 8 Test12= 5.33D-14 1.00D-09 XBig12= 9.38D-14 2.06D-08. 2 vectors produced by pass 9 Test12= 5.33D-14 1.00D-09 XBig12= 4.10D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 820 with 114 vectors. Isotropic polarizability for W= 0.000000 276.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.44989 2.45466 2.46132 2.47401 2.48873 2.49303 2.50066 2.50822 2.51414 2.55452 2.56616 2.57236 2.59043 2.60415 2.62093 2.63027 2.64496 2.65043 2.66322 2.67405 2.68408 2.68842 2.69625 2.71830 2.72290 2.73746 2.74543 2.75520 2.76053 2.76738 2.78040 2.78814 2.80400 2.80529 2.81026 2.81916 2.83164 2.83874 2.84666 2.86228 2.87126 2.87865 2.89406 2.90932 2.91792 2.93715 2.93958 2.96436 2.96774 2.97531 3.01011 3.04010 3.04566 3.06641 3.08466 3.09961 3.10837 3.13545 3.14025 3.18810 3.21322 3.22167 3.25025 3.26242 3.30177 3.31529 3.31720 3.36294 3.39895 3.41399 3.44164 3.46321 3.48559 3.49222 3.53310 3.54471 3.57255 3.60797 3.63124 3.64537 3.67693 3.68437 3.70046 3.75564 3.78338 3.79993 3.85868 3.89859 3.92382 3.95199 3.97228 4.00697 4.03618 4.07513 4.09740 4.11286 4.15123 4.16393 4.19218 4.21361 4.24887 4.27094 4.34374 4.40402 4.48504 4.56957 4.61781 4.68964 4.80152 4.86311 4.95510 5.01720 5.07134 5.08345 5.28666 5.77448 6.79132 7.51753 7.63324 7.69358 8.05558 17.44998 17.55033 17.64397 23.51239 23.60192 23.73038 23.77057 23.79233 23.81907 23.82145 23.85015 23.86986 23.91063 23.93285 23.93857 23.99225 24.05896 24.07203 24.09344 24.12121 24.14462 35.62149 35.64742 35.70214 48.30047 50.06183 189.38059 290.66076 290.78280 290.872841020 .87791 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 C C C C N H H C O C N C H H C H H C C N C H C H H H S C C C C H C C H Br H -0.304992 0.864366 1.090064 -0.468943 -0.131436 0.362382 0.174548 -0.974554 -0.250619 -0.292349 0.198939 -0.245767 0.200209 0.215187 -0.812444 0.232765 0.217646 0.099895 -0.224513 0.013900 -1.027319 0.276657 -0.077177 0.236575 0.259927 0.349909 0.240760 -1.193787 -0.008683 0.547579 0.694084 0.210096 0.417940 -0.374430 0.241701 0.037744 0.204142 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 31 33 34 36 C C C C N C O C N C C C C N C C S C C C C C C Br -0.130444 0.864366 1.090064 -0.468943 0.230946 -0.974554 -0.250619 -0.292349 0.198939 0.169629 -0.362034 0.099895 -0.224513 0.363809 -0.750663 0.419325 0.240760 -1.193787 0.201413 0.547579 0.694084 0.659641 -0.170288 0.037744 1.00000 333.446 -20.571 296.389 -59.890 -14.895 199.074 405.132 -65.797 410.211 -42.850 -11.099 286.126 -6.4307 -3.3098 -0.0069 -0.0027 0.0055 1.4645 23.4231 49.2736 64.3507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4114 49.2675 64.3478 102.0647 109.8432 141.2291 147.1876 162.1560 187.6052 202.7195 216.6658 238.3098 254.7001 296.0318 326.6286 357.5294 367.5581 390.7271 398.5418 416.6106 430.5108 457.3483 464.8710 496.8368 521.1677 532.8933 547.7789 570.3612 582.3019 593.2455 598.4359 611.8367 625.5939 641.5166 664.9409 668.8823 723.8514 736.1296 742.0797 765.6811 776.6194 820.6541 822.1549 847.5808 855.6429 874.3184 897.6353 905.0521 934.6681 939.0209 989.7680 1000.6110 1018.1105 1044.1370 1058.1818 1080.1930 1082.1495 1094.2274 1113.6417 1125.3767 1146.2089 1181.2654 1199.4119 1205.5079 1218.0363 1230.5632 1252.7929 1258.1523 1292.4763 1308.9999 1325.1545 1351.2005 1355.3836 1361.4960 1373.6651 1379.2529 1422.1036 1426.9605 1460.0121 1465.8114 1480.4235 1486.1948 1497.5162 1527.8228 1534.0750 1542.7319 1603.6678 1637.0473 1659.4343 1661.6847 1733.4794 1813.6441 3047.4779 3069.3386 3083.1572 3129.6068 3136.6638 3142.6195 3179.4877 3227.3232 3241.2736 3253.1058 3286.7189 3596.6936 3663.3864 10.0044 6.7422 5.7020 8.0234 7.1369 4.9153 4.1015 4.2835 6.1470 6.3976 7.1949 3.5849 5.0175 3.3183 7.5672 5.7717 4.7932 5.7644 7.1950 7.1852 5.3763 5.7773 5.7164 1.6188 4.0596 3.1280 4.6789 3.7540 3.8458 5.0475 3.1802 3.7470 3.3876 1.9564 4.6875 5.8661 5.2543 6.8538 3.2540 10.4559 4.8664 2.7091 2.8180 1.8022 1.4850 2.2545 2.2272 4.0757 2.6950 2.8767 2.6144 1.4315 3.2673 2.7435 2.4679 2.5099 2.6226 3.1328 1.7617 2.5767 2.4057 1.3752 2.9313 1.5914 1.3859 1.5991 1.3506 1.4169 1.6233 2.0703 1.9281 1.7721 1.7255 2.0407 1.5917 2.4824 3.4189 2.1572 1.3952 2.1266 1.3055 1.5673 1.7925 4.8082 5.2803 2.2431 7.9383 7.7968 6.9827 8.9338 10.2008 12.5167 1.0716 1.0655 1.0628 1.0960 1.0965 1.1024 1.0900 1.0940 1.0902 1.0979 1.0988 1.0781 1.0822 0.0032 0.0096 0.0139 0.0492 0.0507 0.0578 0.0524 0.0664 0.1275 0.1549 0.1990 0.1200 0.1918 0.1713 0.4757 0.4347 0.3815 0.5185 0.6733 0.7348 0.5871 0.7120 0.7278 0.2354 0.6497 0.5234 0.8272 0.7195 0.7683 1.0466 0.6710 0.8264 0.7811 0.4744 1.2211 1.5463 1.6220 2.1882 1.0558 3.6117 1.7293 1.0750 1.1223 0.7628 0.6405 1.0154 1.0574 1.9670 1.3872 1.4945 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