Gaussian 16 GINC-CLARA25 HU716XARE TS; 1-[B10Cl9-N2](1-); 2-[B10Cl9-N2](1-) AS64L-G16RevC.01 1-Apr-2021 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 21 21 109 109 1314 (5D, 7F) def2QZVPP 57 57 C1[X(B10Cl9N2)] C1[X(B10Cl9N2)] RB3LYP def2QZVPP FTS #P B3LYP/def2QZVPP Opt=(TS,CalcFC,VeryTight) EmpiricalDispersion=GD3BJ Freq Integral=SuperFineGrid SCF=(Conver=10) 455.20039999999995 -1 1 AuxInfo=1/0/N:9,3,5,1,10,7,8,4,2,6,14,17,15,16,11,13,18,19,12,21,20/CRV:1.4,2.4,3.5,4.5,5.5,6.5,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B4B6B5B6B5B6B4B5ClClClClClClClClClN2N1/rB:s1;s1;s1s2s3;s1s2;s2s4;s3s4s6;s2s5s6;s5s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/g16 /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/l1.exe "/work/g16/hu716xare/B10Cl9N2_TS_QZ/Gau-4344.inp" -scrdir="/work/g16/hu716xare/B10Cl9N2_TS_QZ/" MEM=100GB CHK=/nfs/user/hu716xare/g16/chk/B10Cl9N2_TS_QZ.chk CPU=0-63 GPUCPU=0-7=4-5,27-28,42-43,62-63 #P B3LYP/def2QZVPP Opt=(TS,CalcFC,VeryTight) EmpiricalDispersion=GD3BJ 1/5=1,7=1,10=4,18=20,26=5,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=45,7=202,11=2,25=1,30=1,71=2,74=-5,75=-7,124=41,140=1/1,2,3 4//1 5/5=2,6=10,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=1,10=4,18=20,26=5/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=45,7=202,11=2,25=1,30=1,71=1,74=-5,75=-7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=10,38=5/2 7//1,2,3,16 1/5=1,7=1,18=20,26=5/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TS; 1-[B10Cl9-N2](1-); 2-[B10Cl9-N2](1-) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 11 11 11 11 11 11 11 11 11 35 35 35 35 35 35 35 35 35 14 14 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 20 2 3 4 5 16 4 5 6 8 19 4 7 17 6 7 18 8 9 15 7 8 10 12 10 20 9 10 13 10 14 11 21 1.7536 1.6813 1.7482 1.7645 1.7849 1.7933 1.7553 1.8853 1.7971 1.789 1.816 1.6815 1.7625 1.8333 1.7509 1.7878 1.7525 1.7035 1.7866 1.7374 1.7821 1.7558 1.7868 1.7337 1.4454 1.8 1.7703 1.7831 1.6865 1.7592 1.7951 1.1035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 4 7 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 6 10 2 2 2 5 5 5 6 6 9 10 5 5 8 10 6 6 7 7 7 8 9 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 16 5 16 5 16 16 6 8 19 5 8 19 6 19 19 19 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 15 9 15 15 15 7 10 12 8 10 12 8 12 12 12 6 10 20 10 20 20 20 9 10 13 6 10 13 9 13 13 13 10 14 14 14 9 11 8 9 11 11 11 108.2895 125.015 99.4075 123.4962 107.7299 125.3448 121.5012 106.3117 107.598 124.0229 106.1511 106.2123 121.2901 104.4102 125.8563 120.6658 122.0188 110.244 124.7535 141.328 123.7932 108.835 104.0736 123.0577 100.9609 105.9507 127.5819 101.539 123.6853 123.7696 120.6398 109.1216 102.6435 119.2072 107.9765 124.9125 125.5624 123.5383 102.648 106.6131 122.4238 105.1554 107.8616 119.7536 104.2902 124.6655 125.2425 124.1094 111.5346 106.5783 120.8755 112.7389 120.4701 122.1606 119.5121 102.1259 109.9039 126.1625 109.0175 106.584 121.2045 101.0222 125.2997 122.9278 118.7391 112.8339 122.1655 145.568 124.349 106.8389 123.2002 104.9466 96.7631 121.4701 127.6568 127.1099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 7 7 20 20 21 21 11 11 -1 -2 179.839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2823 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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3 3 3 16 16 16 2 2 5 5 16 16 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 5 5 5 8 8 8 19 19 19 4 4 6 6 19 19 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 17 17 17 1 1 1 17 17 17 1 1 1 3 3 3 18 18 18 1 1 2 2 18 18 1 1 1 15 15 15 1 1 2 2 15 15 2 2 8 8 12 12 4 4 4 7 7 7 12 12 12 2 2 4 4 12 12 3 3 3 4 4 4 20 20 20 2 6 13 2 2 5 5 13 13 5 5 5 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 6 8 19 6 8 19 7 17 7 17 7 17 6 7 18 6 7 18 8 9 15 8 9 15 8 9 15 3 7 18 3 7 18 3 7 18 9 15 9 15 9 15 7 10 12 7 10 12 7 10 12 9 10 13 9 10 13 9 10 13 2 6 18 6 10 20 6 10 20 8 10 12 8 10 12 8 10 12 10 20 10 20 10 20 6 10 13 6 10 13 10 14 10 14 10 14 3 20 3 20 3 20 5 9 13 5 9 13 5 9 13 9 11 9 11 9 11 8 9 11 8 9 11 8 9 11 14 14 14 7 11 7 11 7 11 6 7 11 6 7 11 -7.1689 53.5428 -154.1764 153.0948 -146.1935 6.0872 10.2897 178.0876 71.5197 -120.6824 -150.3414 17.4566 -0.4724 -60.9514 156.8583 -154.5354 144.9856 2.7953 -67.3933 -2.149 138.5753 -1.9134 63.3309 -155.9448 153.3511 -141.4046 -0.6804 0.1008 57.8443 -149.4319 -61.7009 -3.9575 148.7664 152.9278 -149.3287 3.3951 -55.7464 145.0599 6.377 -152.8166 153.0374 -6.1563 1.6681 63.264 -144.7539 -61.1683 0.4276 152.4098 150.0209 -148.3832 3.599 -2.1385 -60.4921 145.6078 59.8468 1.4932 -152.4069 -155.094 146.5524 -7.3477 -150.2687 145.7288 0.8558 -9.4619 -73.98 145.0484 -177.4005 118.0814 -22.8902 2.5923 -60.2643 150.0977 60.6253 -2.2312 -151.8692 -154.5413 142.6022 -7.0358 66.9406 -143.0298 5.3048 155.3343 -149.7273 0.3022 3.6192 66.1142 -153.8056 155.5954 -141.9096 -1.8295 -73.701 115.1797 -11.7225 177.1582 147.8231 -23.2961 4.4901 -149.6412 -55.9192 149.9495 149.9064 -4.225 -3.756 -62.7467 152.5203 57.09 -1.9008 -146.6337 -148.9316 152.0776 7.3447 -7.0975 154.9671 53.5218 -144.4135 -158.4838 3.5808 63.7151 0.2219 -141.493 -4.331 -67.8242 150.4608 -154.6774 141.8294 0.1145 144.7081 -150.253 -4.4069 1.6084 -151.0788 -61.0422 146.2705 157.7122 5.025 11.8501 72.2029 -149.2986 -177.2573 -116.9045 21.594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 1638 A 1314 A 2193 1638 3026.3022134274 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00958 0.00676 0.00717 0.00752 0.01023 0.01104 0.01156 0.01179 0.01333 0.01343 0.01385 0.01441 0.01493 0.01546 0.01625 0.01652 0.01707 0.01766 0.01937 0.02185 0.02269 0.02426 0.02512 0.02534 0.02851 0.02975 0.03104 0.04304 0.04838 0.05099 0.05505 0.05878 0.06043 0.06709 0.06851 0.07430 0.07702 0.07921 0.08398 0.08738 0.08874 0.09578 0.10146 0.11243 0.11384 0.11835 0.20116 0.20540 0.20841 0.20979 0.21064 0.21084 0.21343 0.21999 0.22474 0.26048 1.39242 1.116207821e-14 0.00000000e+00 Linear search 1 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.31380 3.17717 3.30363 3.33437 3.37296 3.38887 3.31704 3.56274 3.39612 3.38077 3.43172 3.17756 3.33070 3.46442 3.30875 3.37836 3.31171 3.21922 3.37609 3.28323 3.36777 3.31795 3.37648 3.27631 2.73144 3.40154 3.34542 3.36953 3.18707 3.32437 3.39230 2.08535 1.89001 2.18192 1.73499 2.15542 1.88024 2.18768 2.12060 1.85549 1.87794 2.16461 1.85269 1.85375 2.11691 1.82230 2.19661 2.10602 2.12963 1.92412 2.17736 2.46664 2.16060 1.89953 1.81643 2.14776 1.76210 1.84919 2.22672 1.77219 2.15871 2.16019 2.10556 1.90453 1.79147 2.08056 1.88454 2.18014 2.19148 2.15615 1.79155 1.86075 2.13670 1.83531 1.88254 2.09009 1.82021 2.17582 2.18589 2.16612 1.94665 1.86014 2.10968 1.96766 2.10260 2.13210 2.08588 1.78243 1.91818 2.20195 1.90271 1.86024 2.11542 1.76317 2.18689 2.14549 2.07239 1.96932 2.13219 2.54064 2.17030 1.86469 2.15025 1.83166 1.68883 2.12005 2.22803 2.21849 3.13878 3.19888 -0.12512 0.93450 -2.69089 2.67201 -2.55156 0.10624 0.17959 3.10821 1.24825 -2.10631 -2.62395 0.30467 -0.00824 -1.06380 2.73769 -2.69715 2.53048 0.04879 -1.17623 -0.03751 2.41859 -0.03339 1.10533 -2.72175 2.67648 -2.46798 -0.01188 0.00176 1.00957 -2.60808 -1.07688 -0.06907 2.59646 2.66909 -2.60628 0.05926 -0.97296 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2.20195 1.90272 1.86024 2.11542 1.76317 2.18689 2.14549 2.07239 1.96932 2.13219 2.54064 2.17030 1.86469 2.15025 1.83166 1.68883 2.12005 2.22803 2.21849 3.13878 3.19888 -0.12512 0.93450 -2.69089 2.67201 -2.55156 0.10624 0.17959 3.10821 1.24825 -2.10631 -2.62395 0.30467 -0.00824 -1.06380 2.73769 -2.69715 2.53048 0.04879 -1.17623 -0.03751 2.41859 -0.03339 1.10533 -2.72175 2.67648 -2.46798 -0.01187 0.00176 1.00957 -2.60808 -1.07688 -0.06907 2.59646 2.66909 -2.60628 0.05926 -0.97296 2.53177 0.11130 -2.66715 2.67101 -0.10745 0.02911 1.10416 -2.52643 -1.06759 0.00746 2.66005 2.61836 -2.58977 0.06281 -0.03732 -1.05579 2.54134 1.04452 0.02606 -2.66000 -2.70690 2.55782 -0.12824 -2.62269 2.54345 0.01494 -0.16514 -1.29119 2.53157 -3.09622 2.06091 -0.39951 0.04524 -1.05181 2.61970 1.05811 -0.03894 -2.65062 -2.69725 2.48888 -0.12280 1.16833 -2.49634 0.09259 2.71110 -2.61323 0.00528 0.06317 1.15391 -2.68441 2.71565 -2.47679 -0.03193 -1.28633 2.01026 -0.20460 3.09199 2.58000 -0.40659 0.07837 -2.61173 -0.97597 2.61711 2.61636 -0.07374 -0.06555 -1.09514 2.66198 0.99641 -0.03317 -2.55924 -2.59935 2.65425 0.12819 -0.12388 2.70469 0.93413 -2.52049 -2.76606 0.06250 1.11204 0.00387 -2.46952 -0.07559 -1.18376 2.62604 -2.69963 2.47539 0.00200 2.52563 -2.62241 -0.07691 0.02807 -2.63682 -1.06539 2.55290 2.75260 0.08770 0.20682 1.26018 -2.60575 -3.09372 -2.04037 0.37689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000001 0.000000 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -1.026250e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 20 2 3 4 5 16 4 5 6 8 19 4 7 17 6 7 18 8 9 15 7 8 10 12 10 20 9 10 13 10 14 11 21 1.7536 1.6813 1.7482 1.7645 1.7849 1.7933 1.7553 1.8853 1.7971 1.789 1.816 1.6815 1.7625 1.8333 1.7509 1.7878 1.7525 1.7035 1.7866 1.7374 1.7821 1.7558 1.7868 1.7337 1.4454 1.8 1.7703 1.7831 1.6865 1.7592 1.7951 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 4 7 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 6 10 2 2 2 5 5 5 6 6 9 10 5 5 8 10 6 6 7 7 7 8 9 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 16 5 16 5 16 16 6 8 19 5 8 19 6 19 19 19 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 15 9 15 15 15 7 10 12 8 10 12 8 12 12 12 6 10 20 10 20 20 20 9 10 13 6 10 13 9 13 13 13 10 14 14 14 9 11 8 9 11 11 11 108.2895 125.015 99.4075 123.4962 107.7299 125.3448 121.5012 106.3117 107.598 124.0229 106.1511 106.2123 121.2901 104.4102 125.8563 120.6658 122.0188 110.244 124.7535 141.328 123.7932 108.835 104.0736 123.0577 100.9609 105.9507 127.5819 101.539 123.6853 123.7696 120.6398 109.1216 102.6435 119.2072 107.9765 124.9125 125.5624 123.5383 102.648 106.6131 122.4238 105.1554 107.8616 119.7536 104.2902 124.6655 125.2425 124.1094 111.5346 106.5783 120.8755 112.7389 120.4701 122.1606 119.5121 102.1259 109.9039 126.1625 109.0175 106.584 121.2045 101.0222 125.2997 122.9278 118.7391 112.8339 122.1655 145.568 124.349 106.8389 123.2002 104.9466 96.7631 121.4701 127.6568 127.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 7 20 21 11 -1 179.839 -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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3 3 3 16 16 16 2 2 5 5 16 16 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 5 5 5 8 8 8 19 19 19 4 4 6 6 19 19 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 17 17 17 1 1 1 17 17 17 1 1 1 3 3 3 18 18 18 1 1 2 2 18 18 1 1 1 15 15 15 1 1 2 2 15 15 2 2 8 8 12 12 4 4 4 7 7 7 12 12 12 2 2 4 4 12 12 3 3 3 4 4 4 20 20 20 2 6 13 2 2 5 5 13 13 5 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 10 10 10 10 10 10 10 10 10 10 10 6 8 19 6 8 19 7 17 7 17 7 17 6 7 18 6 7 18 8 9 15 8 9 15 8 9 15 3 7 18 3 7 18 3 7 18 9 15 9 15 9 15 7 10 12 7 10 12 7 10 12 9 10 13 9 10 13 9 10 13 2 6 18 6 10 20 6 10 20 8 10 12 8 10 12 8 10 12 10 20 10 20 10 20 6 10 13 6 10 13 10 14 10 14 10 14 3 20 3 20 3 20 5 9 13 5 9 13 5 9 13 9 11 9 11 9 11 8 9 11 8 9 11 8 9 11 14 14 14 7 11 7 11 7 11 6 7 11 6 7 -7.1689 53.5428 -154.1764 153.0948 -146.1935 6.0872 10.2897 178.0876 71.5197 -120.6824 -150.3414 17.4566 -0.4724 -60.9514 156.8583 -154.5354 144.9856 2.7953 -67.3933 -2.149 138.5753 -1.9134 63.3309 -155.9448 153.3511 -141.4046 -0.6804 0.1008 57.8443 -149.4319 -61.7009 -3.9575 148.7664 152.9278 -149.3287 3.3951 -55.7464 145.0599 6.377 -152.8166 153.0374 -6.1563 1.6681 63.264 -144.7539 -61.1683 0.4276 152.4098 150.0209 -148.3832 3.599 -2.1385 -60.4921 145.6078 59.8468 1.4932 -152.4069 -155.094 146.5524 -7.3477 -150.2687 145.7288 0.8558 -9.4619 -73.98 145.0484 -177.4005 118.0814 -22.8902 2.5923 -60.2643 150.0977 60.6253 -2.2312 -151.8692 -154.5413 142.6022 -7.0358 66.9406 -143.0298 5.3048 155.3343 -149.7273 0.3022 3.6192 66.1142 -153.8056 155.5954 -141.9096 -1.8295 -73.701 115.1797 -11.7225 177.1582 147.8231 -23.2961 4.4901 -149.6412 -55.9192 149.9495 149.9064 -4.225 -3.756 -62.7467 152.5203 57.09 -1.9008 -146.6337 -148.9316 152.0776 7.3447 -7.0975 154.9671 53.5218 -144.4135 -158.4838 3.5808 63.7151 0.2219 -141.493 -4.331 -67.8242 150.4608 -154.6774 141.8294 0.1145 144.7081 -150.253 -4.4069 1.6084 -151.0788 -61.0422 146.2705 157.7122 5.025 11.8501 72.2029 -149.2986 -177.2573 -116.9045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.1114028006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.20039999999995 AuxInfo=1/0/N:9,3,5,1,10,7,8,4,2,6,14,17,15,16,11,13,18,19,12,21,20/CRV:1.4,2.4,3.5,4.5,5.5,6.5,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B4B6B5B6B5B6B4B5ClClClClClClClClClN2N1/rB:s1;s1;s1s2s3;s1s2;s2s4;s3s4s6;s2s5s6;s5s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753585 0.000000 1.681284 2.784282 0.000000 1.748205 1.793315 1.815990 0.000000 1.764473 1.755303 2.628665 2.836958 0.000000 2.913177 1.885320 2.826785 1.833294 2.877958 0.000000 2.758728 2.829747 1.681494 1.750915 3.207547 1.737409 0.000000 2.865378 1.797147 3.195461 2.871470 1.752479 1.782145 2.779059 0.000000 2.707630 2.798008 2.412969 3.190390 1.703537 2.764550 2.557132 1.800017 0.000000 3.377705 2.920624 2.738049 2.901435 2.824222 1.755785 1.733746 1.770322 1.686522 0.000000 5.166762 4.602338 4.327817 4.523387 4.488787 3.123614 3.078626 3.199929 3.117712 1.795128 0.000000 4.514545 3.218583 4.466169 3.131244 4.524319 1.786757 3.121295 3.169135 4.447019 3.129499 3.741932 0.000000 4.500931 3.192311 4.965503 4.544667 3.080329 3.166685 4.421684 1.783076 3.147816 3.057605 3.729371 3.848061 0.000000 4.064709 4.482818 3.567666 4.806012 3.031102 4.468909 3.956015 3.399752 1.759181 3.047477 3.800839 6.082499 4.251014 0.000000 3.062940 3.140448 4.187624 4.470699 1.786551 4.558811 4.984115 3.147179 3.075190 4.443110 5.927598 6.059789 3.716316 3.676633 0.000000 1.784896 3.138917 3.053665 3.138839 3.096843 4.589826 4.397293 4.501403 4.296287 5.156349 6.941037 6.023065 5.960094 5.335664 3.569136 0.000000 3.051506 4.490274 1.762532 3.376715 4.067803 4.513755 3.038212 4.855199 3.659136 4.142650 5.428964 6.056651 6.579307 4.128838 5.310029 3.698223 0.000000 3.108365 3.212893 3.177284 1.787752 4.509241 3.193841 3.074461 4.541724 4.965191 4.502702 5.913839 3.718980 6.078909 6.528580 5.981627 3.756878 4.201439 0.000000 3.128315 1.789025 4.447596 3.122366 3.156036 3.193053 4.456708 3.136824 4.471968 4.527349 6.038591 3.757138 3.803341 6.086812 3.828951 3.782034 6.070050 3.815466 0.000000 4.033022 4.158123 2.722342 2.778779 4.648482 2.789497 1.445416 4.101352 3.833058 2.750279 3.393937 3.533034 5.599253 4.968101 6.418239 5.497201 3.452632 3.407552 5.636152 0.000000 5.065043 5.226845 3.688705 3.765601 5.745906 3.792320 2.548086 5.162055 4.857540 3.720595 3.983796 4.209701 6.581440 5.837000 7.509486 6.424954 4.062797 4.033367 6.630439 1.103519 0.000000 B10Cl9N2(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 0 455.20039999999995 AuxInfo=1/0/N:9,3,5,1,10,7,8,4,2,6,14,17,15,16,11,13,18,19,12,21,20/CRV:1.4,2.4,3.5,4.5,5.5,6.5,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B4B6B5B6B5B6B4B5ClClClClClClClClClN2N1/rB:s1;s1;s1s2s3;s1s2;s2s4;s3s4s6;s2s5s6;s5s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.1849847 0.1808349 0.1673437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.20039999999995 AuxInfo=1/0/N:9,3,5,1,10,7,8,4,2,6,14,17,15,16,11,13,18,19,12,21,20/CRV:1.4,2.4,3.5,4.5,5.5,6.5,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B4B6B5B6B5B6B4B5ClClClClClClClClClN2N1/rB:s1;s1;s1s2s3;s1s2;s2s4;s3s4s6;s2s5s6;s5s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753585 0.000000 1.681284 2.784282 0.000000 1.748205 1.793315 1.815990 0.000000 1.764473 1.755303 2.628665 2.836958 0.000000 2.913177 1.885320 2.826785 1.833294 2.877958 0.000000 2.758728 2.829747 1.681494 1.750915 3.207547 1.737409 0.000000 2.865378 1.797147 3.195461 2.871470 1.752479 1.782145 2.779059 0.000000 2.707630 2.798008 2.412969 3.190390 1.703537 2.764550 2.557132 1.800017 0.000000 3.377705 2.920624 2.738049 2.901435 2.824222 1.755785 1.733746 1.770322 1.686522 0.000000 5.166762 4.602338 4.327817 4.523387 4.488787 3.123614 3.078626 3.199929 3.117712 1.795128 0.000000 4.514545 3.218583 4.466169 3.131244 4.524319 1.786757 3.121295 3.169135 4.447019 3.129499 3.741932 0.000000 4.500931 3.192311 4.965503 4.544667 3.080329 3.166685 4.421684 1.783076 3.147816 3.057605 3.729371 3.848061 0.000000 4.064709 4.482818 3.567666 4.806012 3.031102 4.468909 3.956015 3.399752 1.759181 3.047477 3.800839 6.082499 4.251014 0.000000 3.062940 3.140448 4.187624 4.470699 1.786551 4.558811 4.984115 3.147179 3.075190 4.443110 5.927598 6.059789 3.716316 3.676633 0.000000 1.784896 3.138917 3.053665 3.138839 3.096843 4.589826 4.397293 4.501403 4.296287 5.156349 6.941037 6.023065 5.960094 5.335664 3.569136 0.000000 3.051506 4.490274 1.762532 3.376715 4.067803 4.513755 3.038212 4.855199 3.659136 4.142650 5.428964 6.056651 6.579307 4.128838 5.310029 3.698223 0.000000 3.108365 3.212893 3.177284 1.787752 4.509241 3.193841 3.074461 4.541724 4.965191 4.502702 5.913839 3.718980 6.078909 6.528580 5.981627 3.756878 4.201439 0.000000 3.128315 1.789025 4.447596 3.122366 3.156036 3.193053 4.456708 3.136824 4.471968 4.527349 6.038591 3.757138 3.803341 6.086812 3.828951 3.782034 6.070050 3.815466 0.000000 4.033022 4.158123 2.722342 2.778779 4.648482 2.789497 1.445416 4.101352 3.833058 2.750279 3.393937 3.533034 5.599253 4.968101 6.418239 5.497201 3.452632 3.407552 5.636152 0.000000 5.065043 5.226845 3.688705 3.765601 5.745906 3.792320 2.548086 5.162055 4.857540 3.720595 3.983796 4.209701 6.581440 5.837000 7.509486 6.424954 4.062797 4.033367 6.630439 1.103519 0.000000 B10Cl9N2(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 0 455.20039999999995 AuxInfo=1/0/N:9,3,5,1,10,7,8,4,2,6,14,17,15,16,11,13,18,19,12,21,20/CRV:1.4,2.4,3.5,4.5,5.5,6.5,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B4B6B5B6B5B6B4B5ClClClClClClClClClN2N1/rB:s1;s1;s1s2s3;s1s2;s2s4;s3s4s6;s2s5s6;s5s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.1849847 0.1808349 0.1673437 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1601 1601 1601 1601 1601 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -4500.51063201658 -4499.57049060132 0.940141415254 -4500.69707368252 -1.126583081195 -4500.90651298990 -0.209439307379 -4500.98826018169 -0.081747191790 -4501.00770798958 -0.019447807889 -4501.01070321279 -0.002995223213 -4501.01126147206 -0.000558259274 -4501.01132187887 -0.000060406802 -4501.01132452382 -0.000002644953 -4501.01132660198 -0.000002078158 -4501.01132677602 -0.000000174041 -4501.01132679411 -0.000000018096 -4501.01132679518 -0.000000001061 -4501.01132679541 -0.000000000236 -4501.01132679556 -0.000000000150 -4501.01132679542 0.000000000143 -4501.01132679543 -0.000000000013 -4501.01132679557 -0.000000000136 -4501.01132679548 0.000000000085 -4501.01132679552 -0.000000000039 -4501.01132680 21 4.492665484292e+03 -1.675992179234e+04 4.740054170627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13416288952 LenY= 13413604270 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9304 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 13421772800 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 1152. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 63 IRICut= 157 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 63 NMatS0= 63 NMatT0= 0 NMatD0= 63 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.56% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 1.99D-13 1.52D-09 XBig12= 2.69D-01 1.52D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.99D-13 1.52D-09 XBig12= 5.95D-02 5.78D-02. 60 vectors produced by pass 2 Test12= 1.99D-13 1.52D-09 XBig12= 1.48D-03 6.73D-03. 60 vectors produced by pass 3 Test12= 1.99D-13 1.52D-09 XBig12= 6.09D-05 1.17D-03. 60 vectors produced by pass 4 Test12= 1.99D-13 1.52D-09 XBig12= 4.52D-07 6.81D-05. 60 vectors produced by pass 5 Test12= 1.99D-13 1.52D-09 XBig12= 2.87D-09 6.33D-06. 60 vectors produced by pass 6 Test12= 1.99D-13 1.52D-09 XBig12= 1.67D-11 4.42D-07. 32 vectors produced by pass 7 Test12= 1.99D-13 1.52D-09 XBig12= 6.40D-14 2.96D-08. 1 vectors produced by pass 8 Test12= 1.99D-13 1.52D-09 XBig12= 2.12D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 453 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 556.467 74.996 564.503 17.548 21.626 450.963 (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/l716.exe) PT1513808.300S Fri Apr 2 01:51:35 2021 -101.43352 -101.42223 -101.42092 -101.41434 -101.41150 -101.41052 -101.40288 -101.40104 -101.39928 -14.40803 -14.38179 -9.36606 -9.35474 -9.35366 -9.34713 -9.34408 -9.34326 -9.33555 -9.33382 -9.33194 -7.12585 -7.12121 -7.11984 -7.11455 -7.11369 -7.11006 -7.10832 -7.10818 -7.10776 -7.10718 -7.10398 -7.10331 -7.10155 -7.10130 -7.09871 -7.09826 -7.09787 -7.09726 -7.09544 -7.09392 -7.09187 -7.09023 -7.08966 -7.08820 -7.08801 -7.08663 -7.08603 -6.70844 -6.70473 -6.70086 -6.69824 -6.69122 -6.68715 -6.67924 -6.67067 -6.66771 -6.66683 -1.09440 -0.75329 -0.74231 -0.73579 -0.72940 -0.72403 -0.71983 -0.71658 -0.70939 -0.70597 -0.68350 -0.64743 -0.53067 -0.50162 -0.46673 -0.45018 -0.44377 -0.43028 -0.38226 -0.37525 -0.37272 -0.35342 -0.34889 -0.33740 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526.34340 526.38622 526.42522 526.48072 526.49934 526.60323 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 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl N N 0.283511 -0.021659 0.173656 0.042275 0.410895 0.046020 0.223764 -0.005563 0.138930 0.193695 -0.298750 -0.286877 -0.284016 -0.250484 -0.306542 -0.294990 -0.250634 -0.280582 -0.304453 0.072005 -0.000201 -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 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl N N 0.283511 -0.021659 0.173656 0.042275 0.410895 0.046020 0.223764 -0.005563 0.138930 0.193695 -0.298750 -0.286877 -0.284016 -0.250484 -0.306542 -0.294990 -0.250634 -0.280582 -0.304453 0.072005 -0.000201 -1.00000 9.08120806e-01 1.26583113e+00 5.94284747e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3082 3.2174 1.5105 4.2381 -214.3686 -204.9334 -207.0276 4.7427 1.0649 2.6520 -5.5921 3.8431 1.7489 4.7427 1.0649 2.6520 1.4650 15.5013 1.7452 14.2077 11.0480 -1.8725 0.2392 1.8021 0.2331 4.9339 -4014.5049 -3770.0606 -3183.6517 19.1946 -5.3674 -8.9721 5.9162 -7.1890 3.8022 -1289.4191 -1187.3548 -1166.7168 4.5658 4.5527 5.9448 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4501.0113268 3.162E-11 2.307E-7 -4.1575634,2.8572659,1.3002976,3.5261022,0.7917458,1.9717171 C01 [X(B10Cl9N2)] 0.9081202 1.2658316 0.5942847 0.|0.|0.|0.|0.|0. -0.000000211 0.000000065 0.000000204 0.000000001 0.000000114 -0.000000015 0.000000031 -0.000000174 0.000000228 0.000000017 0.000000116 0.000000191 0.000000040 -0.000000075 -0.000000014 -0.000000173 0.000000152 0.000000129 -0.000000011 -0.000000197 -0.000000026 -0.000000074 0.000000225 -0.000000183 0.000000019 -0.000000201 0.000000036 -0.000000009 -0.000000160 -0.000000150 0.000000151 -0.000000083 -0.000000302 -0.000000062 0.000000297 -0.000000207 -0.000000056 0.000000106 -0.000000409 0.000000147 -0.000000182 -0.000000513 -0.000000014 -0.000000046 -0.000000180 0.000000170 -0.000000067 0.000000297 0.000000175 -0.000000278 0.000000285 -0.000000106 0.000000148 0.000000348 -0.000000228 0.000000294 -0.000000044 -0.000000398 -0.000000649 -0.000000049 0.000000591 0.000000596 0.000000373 455.20039999999995 AuxInfo=1/0/N:9,3,5,1,10,7,8,4,2,6,14,17,15,16,11,13,18,19,12,21,20/CRV:1.4,2.4,3.5,4.5,5.5,6.5,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B4B6B5B6B5B6B4B5ClClClClClClClClClN2N1/rB:s1;s1;s1s2s3;s1s2;s2s4;s3s4s6;s2s5s6;s5s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CLARA25 HU716XARE TS; 1-[B10Cl9-N2](1-); 2-[B10Cl9-N2](1-) AS64L-G16RevC.01 57 C1[X(B10Cl9N2)] RB3LYP def2QZVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2QZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.20039999999995 AuxInfo=1/0/N:9,3,5,1,10,7,8,4,2,6,14,17,15,16,11,13,18,19,12,21,20/CRV:1.4,2.4,3.5,4.5,5.5,6.5,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B4B6B5B6B5B6B4B5ClClClClClClClClClN2N1/rB:s1;s1;s1s2s3;s1s2;s2s4;s3s4s6;s2s5s6;s5s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; TS; 1-[B10Cl9-N2](1-); 2-[B10Cl9-N2](1-) Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 11 11 11 11 11 11 11 11 11 35 35 35 35 35 35 35 35 35 14 14 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 4.5500000 4.5500000 (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/l101.exe) Structure from the checkpoint file: "/nfs/user/hu716xare/g16/chk/B10Cl9N2_TS_QZ.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 20 2 3 4 5 16 4 5 6 8 19 4 7 17 6 7 18 8 9 15 7 8 10 12 10 20 9 10 13 10 14 11 21 1.7536 1.6813 1.7482 1.7645 1.7849 1.7933 1.7553 1.8853 1.7971 1.789 1.816 1.6815 1.7625 1.8333 1.7509 1.7878 1.7525 1.7035 1.7866 1.7374 1.7821 1.7558 1.7868 1.7337 1.4454 1.8 1.7703 1.7831 1.6865 1.7592 1.7951 1.1035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 4 7 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 6 10 2 2 2 5 5 5 6 6 9 10 5 5 8 10 6 6 7 7 7 8 9 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 16 5 16 5 16 16 6 8 19 5 8 19 6 19 19 19 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 15 9 15 15 15 7 10 12 8 10 12 8 12 12 12 6 10 20 10 20 20 20 9 10 13 6 10 13 9 13 13 13 10 14 14 14 9 11 8 9 11 11 11 108.2895 125.015 99.4075 123.4962 107.7299 125.3448 121.5012 106.3117 107.598 124.0229 106.1511 106.2123 121.2901 104.4102 125.8563 120.6658 122.0188 110.244 124.7535 141.328 123.7932 108.835 104.0736 123.0577 100.9609 105.9507 127.5819 101.539 123.6853 123.7696 120.6398 109.1216 102.6435 119.2072 107.9765 124.9125 125.5624 123.5383 102.648 106.6131 122.4238 105.1554 107.8616 119.7536 104.2902 124.6655 125.2425 124.1094 111.5346 106.5783 120.8755 112.7389 120.4701 122.1606 119.5121 102.1259 109.9039 126.1625 109.0175 106.584 121.2045 101.0222 125.2997 122.9278 118.7391 112.8339 122.1655 145.568 124.349 106.8389 123.2002 104.9466 96.7631 121.4701 127.6568 127.1099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 7 7 20 20 21 21 11 11 -1 -2 179.839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2823 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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3 3 3 16 16 16 2 2 5 5 16 16 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 5 5 5 8 8 8 19 19 19 4 4 6 6 19 19 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 17 17 17 1 1 1 17 17 17 1 1 1 3 3 3 18 18 18 1 1 2 2 18 18 1 1 1 15 15 15 1 1 2 2 15 15 2 2 8 8 12 12 4 4 4 7 7 7 12 12 12 2 2 4 4 12 12 3 3 3 4 4 4 20 20 20 2 6 13 2 2 5 5 13 13 5 5 5 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 6 8 19 6 8 19 7 17 7 17 7 17 6 7 18 6 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-143.0298 5.3048 155.3343 -149.7273 0.3022 3.6192 66.1142 -153.8056 155.5954 -141.9096 -1.8295 -73.701 115.1797 -11.7225 177.1582 147.8231 -23.2961 4.4901 -149.6412 -55.9192 149.9495 149.9064 -4.225 -3.756 -62.7467 152.5203 57.09 -1.9008 -146.6337 -148.9316 152.0776 7.3447 -7.0975 154.9671 53.5218 -144.4135 -158.4838 3.5808 63.7151 0.2219 -141.493 -4.331 -67.8242 150.4608 -154.6774 141.8294 0.1145 144.7081 -150.253 -4.4069 1.6084 -151.0788 -61.0422 146.2705 157.7122 5.025 11.8501 72.2029 -149.2986 -177.2573 -116.9045 21.594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00958 0.00676 0.00717 0.00752 0.01023 0.01104 0.01156 0.01179 0.01333 0.01343 0.01385 0.01441 0.01493 0.01546 0.01625 0.01652 0.01707 0.01766 0.01937 0.02185 0.02269 0.02426 0.02512 0.02534 0.02851 0.02975 0.03104 0.04304 0.04838 0.05099 0.05505 0.05878 0.06043 0.06709 0.06851 0.07430 0.07702 0.07921 0.08398 0.08738 0.08874 0.09578 0.10146 0.11243 0.11384 0.11835 0.20116 0.20540 0.20841 0.20979 0.21064 0.21084 0.21343 0.21999 0.22474 0.26048 1.39242 D22 D121 D122 D19 D23 1 -0.17977 -0.17386 -0.16147 -0.15870 -0.15861 A3 D13 D118 D14 D85 Angle between quadratic step and forces= 68.50 degrees. 1 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.31380 3.17717 3.30363 3.33437 3.37296 3.38887 3.31704 3.56274 3.39612 3.38077 3.43172 3.17756 3.33070 3.46442 3.30875 3.37836 3.31171 3.21922 3.37609 3.28323 3.36777 3.31795 3.37648 3.27631 2.73144 3.40154 3.34542 3.36953 3.18707 3.32437 3.39230 2.08535 1.89001 2.18192 1.73499 2.15542 1.88024 2.18768 2.12060 1.85549 1.87794 2.16461 1.85269 1.85375 2.11691 1.82230 2.19661 2.10602 2.12963 1.92412 2.17736 2.46664 2.16060 1.89953 1.81643 2.14776 1.76210 1.84919 2.22672 1.77219 2.15871 2.16019 2.10556 1.90453 1.79147 2.08056 1.88454 2.18014 2.19148 2.15615 1.79155 1.86075 2.13670 1.83531 1.88254 2.09009 1.82021 2.17582 2.18589 2.16612 1.94665 1.86014 2.10968 1.96766 2.10260 2.13210 2.08588 1.78243 1.91818 2.20195 1.90271 1.86024 2.11542 1.76317 2.18689 2.14549 2.07239 1.96932 2.13219 2.54064 2.17030 1.86469 2.15025 1.83166 1.68883 2.12005 2.22803 2.21849 3.13878 3.19888 -0.12512 0.93450 -2.69089 2.67201 -2.55156 0.10624 0.17959 3.10821 1.24825 -2.10631 -2.62395 0.30467 -0.00824 -1.06380 2.73769 -2.69715 2.53048 0.04879 -1.17623 -0.03751 2.41859 -0.03339 1.10533 -2.72175 2.67648 -2.46798 -0.01188 0.00176 1.00957 -2.60808 -1.07688 -0.06907 2.59646 2.66909 -2.60628 0.05926 -0.97296 2.53177 0.11130 -2.66715 2.67101 -0.10745 0.02911 1.10416 -2.52643 -1.06759 0.00746 2.66005 2.61836 -2.58978 0.06281 -0.03732 -1.05579 2.54134 1.04452 0.02606 -2.66000 -2.70690 2.55782 -0.12824 -2.62268 2.54345 0.01494 -0.16514 -1.29119 2.53157 -3.09622 2.06091 -0.39951 0.04524 -1.05181 2.61970 1.05811 -0.03894 -2.65062 -2.69725 2.48888 -0.12280 1.16833 -2.49634 0.09259 2.71110 -2.61323 0.00527 0.06317 1.15391 -2.68441 2.71565 -2.47679 -0.03193 -1.28633 2.01026 -0.20460 3.09199 2.58000 -0.40659 0.07837 -2.61173 -0.97597 2.61711 2.61636 -0.07374 -0.06555 -1.09514 2.66198 0.99641 -0.03318 -2.55924 -2.59935 2.65425 0.12819 -0.12388 2.70469 0.93413 -2.52049 -2.76606 0.06250 1.11204 0.00387 -2.46952 -0.07559 -1.18376 2.62604 -2.69963 2.47539 0.00200 2.52563 -2.62241 -0.07692 0.02807 -2.63682 -1.06539 2.55290 2.75260 0.08770 0.20682 1.26018 -2.60575 -3.09372 -2.04037 0.37689 0.00000 0.00000 0.00000 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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0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 3.31380 3.17717 3.30363 3.33437 3.37296 3.38888 3.31704 3.56274 3.39612 3.38077 3.43172 3.17756 3.33070 3.46442 3.30875 3.37836 3.31171 3.21922 3.37609 3.28323 3.36777 3.31795 3.37648 3.27631 2.73144 3.40154 3.34542 3.36953 3.18707 3.32437 3.39230 2.08535 1.89001 2.18192 1.73499 2.15542 1.88024 2.18768 2.12060 1.85549 1.87794 2.16461 1.85269 1.85375 2.11691 1.82230 2.19661 2.10602 2.12963 1.92412 2.17736 2.46664 2.16060 1.89953 1.81643 2.14776 1.76210 1.84919 2.22672 1.77219 2.15872 2.16019 2.10556 1.90453 1.79147 2.08056 1.88454 2.18013 2.19148 2.15615 1.79155 1.86075 2.13670 1.83531 1.88254 2.09010 1.82021 2.17582 2.18589 2.16612 1.94665 1.86014 2.10968 1.96766 2.10260 2.13210 2.08588 1.78243 1.91819 2.20195 1.90272 1.86024 2.11542 1.76317 2.18689 2.14549 2.07239 1.96932 2.13219 2.54064 2.17030 1.86469 2.15025 1.83166 1.68883 2.12005 2.22803 2.21849 3.13878 3.19888 -0.12512 0.93450 -2.69089 2.67201 -2.55156 0.10624 0.17959 3.10821 1.24825 -2.10631 -2.62395 0.30467 -0.00824 -1.06380 2.73769 -2.69715 2.53048 0.04879 -1.17623 -0.03751 2.41859 -0.03339 1.10533 -2.72175 2.67648 -2.46798 -0.01187 0.00176 1.00957 -2.60808 -1.07688 -0.06907 2.59646 2.66909 -2.60628 0.05926 -0.97296 2.53177 0.11130 -2.66715 2.67101 -0.10745 0.02911 1.10416 -2.52643 -1.06759 0.00746 2.66005 2.61836 -2.58977 0.06281 -0.03732 -1.05579 2.54134 1.04452 0.02606 -2.66000 -2.70690 2.55782 -0.12824 -2.62269 2.54345 0.01494 -0.16514 -1.29119 2.53157 -3.09622 2.06091 -0.39951 0.04524 -1.05181 2.61970 1.05811 -0.03894 -2.65062 -2.69725 2.48888 -0.12280 1.16833 -2.49634 0.09259 2.71110 -2.61323 0.00528 0.06317 1.15391 -2.68441 2.71565 -2.47679 -0.03193 -1.28633 2.01026 -0.20460 3.09199 2.58000 -0.40659 0.07837 -2.61173 -0.97597 2.61711 2.61636 -0.07374 -0.06555 -1.09514 2.66198 0.99641 -0.03317 -2.55924 -2.59935 2.65425 0.12819 -0.12388 2.70469 0.93413 -2.52049 -2.76606 0.06250 1.11204 0.00387 -2.46952 -0.07559 -1.18376 2.62604 -2.69963 2.47539 0.00200 2.52563 -2.62241 -0.07691 0.02807 -2.63682 -1.06539 2.55290 2.75260 0.08770 0.20682 1.26018 -2.60575 -3.09372 -2.04037 0.37689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000001 0.000000 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -1.024024e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 20 2 3 4 5 16 4 5 6 8 19 4 7 17 6 7 18 8 9 15 7 8 10 12 10 20 9 10 13 10 14 11 21 1.7536 1.6813 1.7482 1.7645 1.7849 1.7933 1.7553 1.8853 1.7971 1.789 1.816 1.6815 1.7625 1.8333 1.7509 1.7878 1.7525 1.7035 1.7866 1.7374 1.7821 1.7558 1.7868 1.7337 1.4454 1.8 1.7703 1.7831 1.6865 1.7592 1.7951 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 4 7 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 6 10 2 2 2 5 5 5 6 6 9 10 5 5 8 10 6 6 7 7 7 8 9 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 16 5 16 5 16 16 6 8 19 5 8 19 6 19 19 19 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 15 9 15 15 15 7 10 12 8 10 12 8 12 12 12 6 10 20 10 20 20 20 9 10 13 6 10 13 9 13 13 13 10 14 14 14 9 11 8 9 11 11 11 108.2895 125.015 99.4075 123.4962 107.7299 125.3448 121.5012 106.3117 107.598 124.0229 106.1511 106.2123 121.2901 104.4102 125.8563 120.6658 122.0188 110.244 124.7535 141.328 123.7932 108.835 104.0736 123.0577 100.9609 105.9507 127.5819 101.539 123.6853 123.7696 120.6398 109.1216 102.6435 119.2072 107.9765 124.9125 125.5624 123.5383 102.648 106.6131 122.4238 105.1554 107.8616 119.7536 104.2902 124.6655 125.2425 124.1094 111.5346 106.5783 120.8755 112.7389 120.4701 122.1606 119.5121 102.1259 109.9039 126.1625 109.0175 106.584 121.2045 101.0222 125.2997 122.9278 118.7391 112.8339 122.1655 145.568 124.349 106.8389 123.2002 104.9466 96.7631 121.4701 127.6568 127.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 7 20 21 11 -1 179.839 -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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3 3 3 16 16 16 2 2 5 5 16 16 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 5 5 5 8 8 8 19 19 19 4 4 6 6 19 19 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 17 17 17 1 1 1 17 17 17 1 1 1 3 3 3 18 18 18 1 1 2 2 18 18 1 1 1 15 15 15 1 1 2 2 15 15 2 2 8 8 12 12 4 4 4 7 7 7 12 12 12 2 2 4 4 12 12 3 3 3 4 4 4 20 20 20 2 6 13 2 2 5 5 13 13 5 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 10 10 10 10 10 10 10 10 10 10 10 6 8 19 6 8 19 7 17 7 17 7 17 6 7 18 6 7 18 8 9 15 8 9 15 8 9 15 3 7 18 3 7 18 3 7 18 9 15 9 15 9 15 7 10 12 7 10 12 7 10 12 9 10 13 9 10 13 9 10 13 2 6 18 6 10 20 6 10 20 8 10 12 8 10 12 8 10 12 10 20 10 20 10 20 6 10 13 6 10 13 10 14 10 14 10 14 3 20 3 20 3 20 5 9 13 5 9 13 5 9 13 9 11 9 11 9 11 8 9 11 8 9 11 8 9 11 14 14 14 7 11 7 11 7 11 6 7 11 6 7 -7.1689 53.5428 -154.1764 153.0948 -146.1935 6.0872 10.2897 178.0876 71.5197 -120.6824 -150.3414 17.4566 -0.4724 -60.9514 156.8583 -154.5354 144.9856 2.7953 -67.3933 -2.149 138.5753 -1.9134 63.3309 -155.9448 153.3511 -141.4046 -0.6804 0.1008 57.8443 -149.4319 -61.7009 -3.9575 148.7664 152.9278 -149.3287 3.3951 -55.7464 145.0599 6.377 -152.8166 153.0374 -6.1563 1.6681 63.264 -144.7539 -61.1683 0.4276 152.4098 150.0209 -148.3832 3.599 -2.1385 -60.4921 145.6078 59.8468 1.4932 -152.4069 -155.094 146.5524 -7.3477 -150.2687 145.7288 0.8558 -9.4619 -73.98 145.0484 -177.4005 118.0814 -22.8902 2.5923 -60.2643 150.0977 60.6253 -2.2312 -151.8692 -154.5413 142.6022 -7.0358 66.9406 -143.0298 5.3048 155.3343 -149.7273 0.3022 3.6192 66.1142 -153.8056 155.5954 -141.9096 -1.8295 -73.701 115.1797 -11.7225 177.1582 147.8231 -23.2961 4.4901 -149.6412 -55.9192 149.9495 149.9064 -4.225 -3.756 -62.7467 152.5203 57.09 -1.9008 -146.6337 -148.9316 152.0776 7.3447 -7.0975 154.9671 53.5218 -144.4135 -158.4838 3.5808 63.7151 0.2219 -141.493 -4.331 -67.8242 150.4608 -154.6774 141.8294 0.1145 144.7081 -150.253 -4.4069 1.6084 -151.0788 -61.0422 146.2705 157.7122 5.025 11.8501 72.2029 -149.2986 -177.2573 -116.9045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2QZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1638 A 1314 A 1314 2193 1638 109 109 3026.3022134274 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1114028006 0.000000 1.753585 0.000000 1.681284 2.784282 0.000000 1.748205 1.793315 1.815990 0.000000 1.764473 1.755303 2.628665 2.836958 0.000000 2.913177 1.885320 2.826785 1.833294 2.877958 0.000000 2.758728 2.829747 1.681494 1.750915 3.207547 1.737409 0.000000 2.865378 1.797147 3.195461 2.871470 1.752479 1.782145 2.779059 0.000000 2.707630 2.798008 2.412969 3.190390 1.703537 2.764550 2.557132 1.800017 0.000000 3.377705 2.920624 2.738049 2.901435 2.824222 1.755785 1.733746 1.770322 1.686522 0.000000 5.166762 4.602338 4.327817 4.523387 4.488787 3.123614 3.078626 3.199929 3.117712 1.795128 0.000000 4.514545 3.218583 4.466169 3.131244 4.524319 1.786757 3.121295 3.169135 4.447019 3.129499 3.741932 0.000000 4.500931 3.192311 4.965503 4.544667 3.080329 3.166685 4.421684 1.783076 3.147816 3.057605 3.729371 3.848061 0.000000 4.064709 4.482818 3.567666 4.806012 3.031102 4.468909 3.956015 3.399752 1.759181 3.047477 3.800839 6.082499 4.251014 0.000000 3.062940 3.140448 4.187624 4.470699 1.786551 4.558811 4.984115 3.147179 3.075190 4.443110 5.927598 6.059789 3.716316 3.676633 0.000000 1.784896 3.138917 3.053665 3.138839 3.096843 4.589826 4.397293 4.501403 4.296287 5.156349 6.941037 6.023065 5.960094 5.335664 3.569136 0.000000 3.051506 4.490274 1.762532 3.376715 4.067803 4.513755 3.038212 4.855199 3.659136 4.142650 5.428964 6.056651 6.579307 4.128838 5.310029 3.698223 0.000000 3.108365 3.212893 3.177284 1.787752 4.509241 3.193841 3.074461 4.541724 4.965191 4.502702 5.913839 3.718980 6.078909 6.528580 5.981627 3.756878 4.201439 0.000000 3.128315 1.789025 4.447596 3.122366 3.156036 3.193053 4.456708 3.136824 4.471968 4.527349 6.038591 3.757138 3.803341 6.086812 3.828951 3.782034 6.070050 3.815466 0.000000 4.033022 4.158123 2.722342 2.778779 4.648482 2.789497 1.445416 4.101352 3.833058 2.750279 3.393937 3.533034 5.599253 4.968101 6.418239 5.497201 3.452632 3.407552 5.636152 0.000000 5.065043 5.226845 3.688705 3.765601 5.745906 3.792320 2.548086 5.162055 4.857540 3.720595 3.983796 4.209701 6.581440 5.837000 7.509486 6.424954 4.062797 4.033367 6.630439 1.103519 0.000000 B10Cl9N2(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 0 455.20039999999995 AuxInfo=1/0/N:9,3,5,1,10,7,8,4,2,6,14,17,15,16,11,13,18,19,12,21,20/CRV:1.4,2.4,3.5,4.5,5.5,6.5,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B4B6B5B6B5B6B4B5ClClClClClClClClClN2N1/rB:s1;s1;s1s2s3;s1s2;s2s4;s3s4s6;s2s5s6;s5s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.1849847 0.1808349 0.1673437 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1600 1600 1600 1600 1600 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -4501.01132679548 -4501.01132680 1 4.492665484358e+03 -1.675992179243e+04 4.740054170651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13416288952 LenY= 13413604270 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9304 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 13421772800 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 1152. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 63 IRICut= 157 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 63 NMatS0= 63 NMatT0= 0 NMatD0= 63 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.56% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.99D-13 1.52D-09 XBig12= 5.28D+02 8.98D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.99D-13 1.52D-09 XBig12= 1.38D+02 1.22D+00. 63 vectors produced by pass 2 Test12= 1.99D-13 1.52D-09 XBig12= 4.10D+00 2.27D-01. 63 vectors produced by pass 3 Test12= 1.99D-13 1.52D-09 XBig12= 6.03D-02 2.14D-02. 63 vectors produced by pass 4 Test12= 1.99D-13 1.52D-09 XBig12= 4.95D-04 2.72D-03. 63 vectors produced by pass 5 Test12= 1.99D-13 1.52D-09 XBig12= 3.15D-06 2.22D-04. 63 vectors produced by pass 6 Test12= 1.99D-13 1.52D-09 XBig12= 1.66D-08 1.25D-05. 32 vectors produced by pass 7 Test12= 1.99D-13 1.52D-09 XBig12= 5.39D-11 7.10D-07. 3 vectors produced by pass 8 Test12= 1.99D-13 1.52D-09 XBig12= 1.98D-13 4.09D-08. 2 vectors produced by pass 9 Test12= 1.99D-13 1.52D-09 XBig12= 9.20D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 478 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.273 17.036 296.066 4.768 5.428 257.112 556.467 74.996 564.503 17.548 21.626 450.963 (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/l716.exe) PT1376727.800S Fri Apr 2 07:50:38 2021 -101.43352 -101.42223 -101.42092 -101.41434 -101.41150 -101.41052 -101.40288 -101.40104 -101.39928 -14.40803 -14.38179 -9.36606 -9.35474 -9.35366 -9.34713 -9.34408 -9.34326 -9.33555 -9.33382 -9.33194 -7.12585 -7.12121 -7.11984 -7.11455 -7.11369 -7.11006 -7.10832 -7.10818 -7.10776 -7.10718 -7.10398 -7.10331 -7.10155 -7.10130 -7.09871 -7.09826 -7.09787 -7.09726 -7.09544 -7.09392 -7.09187 -7.09023 -7.08966 -7.08820 -7.08801 -7.08663 -7.08603 -6.70844 -6.70473 -6.70086 -6.69824 -6.69122 -6.68715 -6.67924 -6.67067 -6.66771 -6.66683 -1.09440 -0.75329 -0.74231 -0.73579 -0.72940 -0.72403 -0.71983 -0.71658 -0.70939 -0.70597 -0.68350 -0.64743 -0.53067 -0.50162 -0.46673 -0.45018 -0.44377 -0.43028 -0.38226 -0.37525 -0.37272 -0.35342 -0.34889 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526.32561 526.34340 526.38622 526.42522 526.48072 526.49934 526.60323 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 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl N N 0.283511 -0.021659 0.173656 0.042275 0.410895 0.046020 0.223764 -0.005563 0.138930 0.193695 -0.298750 -0.286877 -0.284016 -0.250484 -0.306542 -0.294990 -0.250634 -0.280582 -0.304453 0.072005 -0.000201 -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 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl N N 0.283511 -0.021659 0.173656 0.042275 0.410895 0.046020 0.223764 -0.005563 0.138930 0.193695 -0.298750 -0.286877 -0.284016 -0.250484 -0.306542 -0.294990 -0.250634 -0.280582 -0.304453 0.072005 -0.000201 -1.00000 9.08120912e-01 1.26583116e+00 5.94284778e-01 2.94273109e+02 1.70362499e+01 2.96066112e+02 4.76820807e+00 5.42757361e+00 2.57111550e+02 -111.5035 -1.7419 -1.0319 -0.6046 0.0018 0.0021 0.0037 67.6779 72.8163 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -111.5035 67.6779 72.8163 76.3270 83.8105 97.7731 101.8260 105.7099 109.9560 111.5339 113.1256 114.5830 118.0728 124.4675 127.7404 140.7405 148.4332 179.4925 246.1458 279.1406 298.7032 303.3763 314.3608 325.8248 349.1066 361.6842 407.3546 437.8201 452.9270 485.6938 503.0967 530.7042 544.9401 557.9054 568.1764 580.1738 595.9489 608.2633 633.4789 653.5252 662.0805 677.0063 734.9830 782.9747 786.4773 890.2433 931.6045 944.1209 972.2815 987.4749 998.2718 1031.9354 1047.9364 1074.6527 1082.1355 1101.6758 2291.0617 20.3646 17.5548 32.0335 17.1651 24.9213 33.9733 34.1871 33.8485 33.8575 34.3697 34.6054 34.2006 34.5208 34.1218 27.3054 24.8895 24.2344 22.1254 23.3626 24.7652 27.8052 25.5883 28.6396 21.5433 14.4835 13.1492 11.9030 11.8754 12.3441 12.8118 12.9896 13.1490 12.0646 12.6467 12.2348 11.6167 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