Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 63 64 307 (5D, 7F) def2SVP 90 90 C1[X(C11H17BIN2)] C1[X(C11H17BIN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 297.84656999999993 0 2 AuxInfo=1/0/N:21,25,29,3,5,1,2,11,12,10,20,9,19,16,15/E:(1,2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.4,13.2/rA:32nC3C3C3HC3HHHB4C3C3C3HHNNHHI2CCHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;s9;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-1.8267,-1.7521,-1.2462;-1.8287,-1.7521,1.2439;-2.0399,-2.991,-.7393;-1.7713,-1.5595,-2.3221;-2.0411,-2.991,.7366;-1.7745,-1.5597,2.3198;-2.1797,-3.9047,-1.3259;-2.1815,-3.9047,1.323;-1.6381,-.7915,-.0011;-2.2063,.6647,-.0011;-2.8968,2.7027,-.6788;-2.9041,2.6994,.6789;-3.1588,3.4816,-1.3872;-3.1738,3.4749,1.3882;-2.4879,1.4422,1.0658;-2.4766,1.4473,-1.0672;-2.3616,1.1147,2.0151;-2.339,1.1248,-2.0167;.7909,-.1838,.0008;3.1101,.3897,.0005;3.2097,1.713,-.7295;2.8467,1.6353,-1.7654;2.6364,2.5034,-.2217;4.2673,2.0383,-.7684;3.5085,.4871,1.4585;2.9398,1.2679,1.986;3.3559,-.4655,1.9873;4.5824,.7452,1.5343;3.8054,-.7418,-.728;3.6562,-1.7064,-.2204;3.448,-.8412,-1.7638;4.8944,-.5458,-.7651; /usr/local/CompChem/Gaussian/g16/g16 Output=31_tBuI_TS.log chk=31_tBuI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 1 12 1 1 1 11 12 12 12 1 1 14 14 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 0 1 1 1 3 0 0 0 1 1 2 2 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/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 R33 1 1 1 2 2 2 3 3 5 9 9 10 10 11 11 11 12 12 15 16 19 20 20 20 21 21 21 25 25 25 29 29 29 3 4 9 5 6 9 5 7 8 10 19 15 16 12 13 16 14 15 17 18 20 21 25 29 22 23 24 26 27 28 30 31 32 1.3554 1.0943 1.5839 1.3554 1.0944 1.584 1.476 1.0948 1.0948 1.5631 2.5038 1.3499 1.3499 1.3578 1.085 1.3796 1.085 1.3796 1.0121 1.0121 2.3891 1.5147 1.5146 1.5147 1.1004 1.1006 1.1071 1.1005 1.1002 1.1071 1.1002 1.1003 1.1071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 5 5 6 1 1 5 2 2 3 1 1 1 2 2 10 9 9 15 12 12 13 11 11 14 10 10 12 10 10 11 19 19 19 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 1 1 1 2 2 2 3 3 3 5 5 5 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 4 9 9 6 9 9 5 7 7 3 8 8 2 10 19 10 19 19 15 16 16 13 16 16 14 15 15 12 17 17 11 18 18 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 122.4407 106.2033 131.3098 122.4373 106.202 131.3125 111.9699 125.6285 122.3927 111.968 125.6319 122.3911 103.6359 121.4466 105.2663 121.4139 105.2681 97.2693 127.7672 127.8006 104.3868 130.7914 106.3207 122.8862 130.7925 106.318 122.8878 111.4819 121.9253 126.5539 111.4799 121.9324 126.5452 105.8827 105.7032 105.4508 112.9794 112.9945 112.9735 111.7325 111.7682 109.6638 108.2533 107.6267 107.6232 111.7833 111.7444 109.6344 108.1997 107.6395 107.6677 111.7659 111.7913 109.6008 108.124 107.6962 107.693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 9 9 19 19 20 20 13 13 -1 -2 180.1362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1142 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 4 4 9 9 3 3 3 4 4 4 6 6 9 9 5 5 5 6 6 6 1 1 7 7 1 1 2 2 19 19 1 1 1 2 2 2 10 10 10 9 9 16 16 9 9 15 15 13 13 16 16 12 12 13 13 11 11 14 14 19 19 19 25 25 25 29 29 29 19 19 19 21 21 21 29 29 29 19 19 19 21 21 21 25 25 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 3 3 3 9 9 9 9 9 9 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 12 12 12 12 16 16 16 16 15 15 15 15 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 5 7 5 7 2 10 19 2 10 19 3 8 3 8 1 10 19 1 10 19 2 8 2 8 15 16 15 16 15 16 21 25 29 21 25 29 21 25 29 12 17 12 17 11 18 11 18 14 15 14 15 10 18 10 18 10 17 10 17 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 178.6909 -0.2423 0.908 -178.0252 -1.3676 -142.3557 108.9422 -178.8764 40.1355 -68.5666 -178.6557 0.2666 -0.9176 178.0047 1.3714 142.3757 -108.9371 178.8296 -40.1661 68.5212 0.0066 -178.9561 178.9797 0.017 158.2329 -24.6097 24.0242 -158.8185 -88.8661 88.2913 95.3707 -144.4805 -24.6173 -155.5273 -35.3785 84.4847 -30.0885 90.0603 -150.0765 176.5758 -1.2954 -1.1057 -178.977 -176.5714 1.2028 1.109 178.8833 0.0137 179.5317 -179.5129 0.0052 -0.7117 -178.3604 179.7152 2.0664 0.7029 178.4537 -179.7317 -1.9808 -60.6151 60.8682 -179.8643 -175.8485 -54.3652 64.9023 54.323 175.8063 -64.9263 -61.1155 60.3178 179.6064 54.2254 175.6587 -65.0527 -175.9354 -54.5021 64.7865 -60.4926 60.864 -179.8083 -175.6896 -54.3331 64.9947 54.4789 175.8355 -64.8368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 323 A 307 A 536 323 1155.2002372810 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 37 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03041 -0.00011 0.00196 0.00262 0.00355 0.00361 0.00746 0.00751 0.00814 0.00844 0.01117 0.01252 0.01467 0.01483 0.01948 0.02041 0.02151 0.02197 0.02545 0.03275 0.03666 0.03868 0.04098 0.04232 0.04291 0.04350 0.04409 0.04436 0.04455 0.04567 0.04573 0.04587 0.04919 0.05458 0.06005 0.08796 0.09335 0.09860 0.10316 0.10519 0.10542 0.10561 0.10998 0.11150 0.11353 0.11958 0.11980 0.12412 0.12519 0.14007 0.14166 0.14241 0.14243 0.14866 0.16345 0.16573 0.17739 0.20494 0.22933 0.23649 0.23769 0.27050 0.30267 0.30344 0.30620 0.32330 0.32840 0.32856 0.33526 0.34320 0.34482 0.34554 0.34569 0.34651 0.34722 0.35693 0.35771 0.35892 0.36098 0.36283 0.38450 0.38579 0.41970 0.45894 0.47079 0.48576 0.48587 0.49507 0.55437 0.58961 R21 R11 D19 D9 D6 1 0.69973 -0.55277 -0.11690 0.11562 0.10659 D16 D26 D25 D27 D28 2.783329123e-11 -1.08788508e-04 Linear search 1 2 3 4 0.16013839 0.04472737 0.00088059 0.00000033 0.01351371 0.00047008 0.00009775 0.00009775 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 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 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 2.56112 2.06705 2.98585 2.56112 2.06705 2.98585 2.79300 2.06860 2.06860 2.95111 5.02233 2.55033 2.55033 2.56632 2.05031 2.60605 2.05031 2.60605 1.91271 1.91271 4.79615 2.85125 2.85111 2.85125 2.07918 2.07876 2.09405 2.07857 2.07857 2.09402 2.07876 2.07918 2.09405 2.13845 1.84784 2.29638 2.13845 1.84784 2.29638 1.95498 2.19281 2.13523 1.95498 2.19281 2.13523 1.81899 2.14770 1.81913 2.14768 1.81912 1.63665 2.22982 2.22985 1.82302 2.28265 1.85579 2.14471 2.28265 1.85579 2.14471 1.94487 2.12867 2.20806 1.94487 2.12867 2.20805 1.82003 1.81289 1.82006 1.99384 1.99353 1.99379 1.95162 1.95096 1.91245 1.89102 1.87728 1.87756 1.95175 1.95175 1.91156 1.88892 1.87848 1.87848 1.95096 1.95163 1.91245 1.89102 1.87756 1.87728 3.14852 3.14404 3.12045 -0.00168 0.00959 -3.11255 -0.01448 -2.57561 1.88822 -3.12144 0.60061 -1.21874 -3.12043 0.00169 -0.00959 3.11253 0.01448 2.57562 -1.88822 3.12141 -0.60063 1.21871 0.00001 -3.12286 3.12288 0.00001 2.81751 -0.36318 0.36295 -2.81775 -1.55136 1.55113 -3.04146 -0.94881 1.14381 -1.14031 0.95233 3.04496 1.05069 -3.13984 -1.04722 3.08294 -0.00186 -0.02673 -3.11154 -3.08294 0.00182 0.02673 3.11149 0.00000 3.13335 -3.13334 0.00000 -0.01706 -3.09866 3.13196 0.05036 0.01706 3.09871 -3.13197 -0.05032 -1.06659 1.05708 3.13680 -3.03356 -0.90990 1.16983 0.90878 3.03245 -1.17101 -1.06080 1.06081 -3.14159 0.91043 3.03204 -1.17036 -3.03204 -0.91043 1.17036 -1.05711 1.06656 -3.13683 -3.03247 -0.90880 1.17100 0.90985 3.03352 -1.16987 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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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1.89034 1.87783 1.87736 3.13666 3.16950 3.12003 -0.00178 0.00876 -3.11305 -0.01358 -2.57735 1.88675 -3.12099 0.59842 -1.22067 -3.12030 0.00223 -0.00938 3.11315 0.01381 2.57638 -1.89033 3.12083 -0.59979 1.21669 0.00042 -3.12283 3.12299 -0.00026 2.81228 -0.36888 0.35558 -2.82559 -1.55489 1.54712 2.98956 -1.20126 0.89516 -1.39195 0.70041 2.79684 0.80217 2.89453 -1.29223 3.08255 -0.00287 -0.02670 -3.11212 -3.08256 0.00093 0.02676 3.11025 0.00028 3.13360 -3.13324 0.00008 -0.01713 -3.09739 3.13174 0.05148 0.01699 3.09929 -3.13206 -0.04975 -1.06731 1.05663 3.13592 -3.03156 -0.90763 1.17166 0.90870 3.03263 -1.17127 -1.06241 1.05927 3.13969 0.90778 3.02946 -1.17331 -3.03654 -0.91486 1.16556 -1.05659 1.06629 -3.13716 -3.03350 -0.91062 1.16911 0.91260 3.03548 -1.16797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.786675 0.201762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.095145e-05 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 5 9 9 10 10 11 11 11 12 12 15 16 19 20 20 20 21 21 21 25 25 25 29 29 29 3 4 9 5 6 9 5 7 8 10 19 15 16 12 13 16 14 15 17 18 20 21 25 29 22 23 24 26 27 28 30 31 32 1.3553 1.0938 1.58 1.3553 1.0938 1.58 1.478 1.0947 1.0947 1.5617 2.6577 1.3496 1.3496 1.358 1.085 1.3791 1.085 1.3791 1.0122 1.0122 2.538 1.5088 1.5087 1.5088 1.1003 1.1 1.1081 1.0999 1.0999 1.1081 1.1 1.1003 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 5 5 6 1 1 5 2 2 3 1 1 1 2 2 10 9 9 15 12 12 13 11 11 14 10 10 12 10 10 11 19 19 19 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 1 1 1 2 2 2 3 3 3 5 5 5 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 4 9 9 6 9 9 5 7 7 3 8 8 2 10 19 10 19 19 15 16 16 13 16 16 14 15 15 12 17 17 11 18 18 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 122.5241 105.8736 131.5729 122.524 105.8736 131.573 112.0123 125.6386 122.3395 112.0122 125.6386 122.3395 104.2206 123.0539 104.2284 123.0529 104.2281 93.7734 127.7594 127.7608 104.4516 130.7863 106.3291 122.8829 130.7864 106.329 122.8829 111.433 121.9638 126.5124 111.433 121.9639 126.5122 104.2803 103.8711 104.2817 114.2385 114.2207 114.2358 111.8197 111.7819 109.5754 108.3474 107.5605 107.5764 111.8271 111.8272 109.524 108.2274 107.6292 107.6293 111.7815 111.8199 109.5754 108.3477 107.5762 107.5604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 9 19 20 13 -1 180.3968 -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 4 4 9 9 3 3 3 4 4 4 6 6 9 9 5 5 5 6 6 6 1 1 7 7 1 1 2 2 19 19 1 1 1 2 2 2 10 10 10 9 9 16 16 9 9 15 15 13 13 16 16 12 12 13 13 11 11 14 14 19 19 19 25 25 25 29 29 29 19 19 19 21 21 21 29 29 29 19 19 19 21 21 21 25 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 3 3 3 9 9 9 9 9 9 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 12 12 12 12 16 16 16 16 15 15 15 15 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 5 7 5 7 2 10 19 2 10 19 3 8 3 8 1 10 19 1 10 19 2 8 2 8 15 16 15 16 15 16 21 25 29 21 25 29 21 25 29 12 17 12 17 11 18 11 18 14 15 14 15 10 18 10 18 10 17 10 17 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 178.7888 -0.0962 0.5493 -178.3357 -0.8294 -147.5716 108.1868 -178.8452 34.4126 -69.8289 -178.7876 0.097 -0.5497 178.3349 0.8296 147.5722 -108.1869 178.8435 -34.4138 69.827 0.0003 -178.9268 178.9277 0.0007 161.4316 -20.8088 20.7955 -161.4449 -88.8861 88.8735 185.7373 -54.3628 65.5357 -65.3351 54.5648 174.4633 60.2003 180.1002 -60.0013 176.6395 -0.1068 -1.5316 -178.2779 -176.6394 0.1044 1.5316 178.2754 0.0002 179.5277 -179.5273 0.0001 -0.9776 -177.5403 179.4483 2.8857 0.9775 177.5428 -179.4486 -2.8832 -61.1109 60.566 179.7256 -173.8102 -52.1333 67.0263 52.0694 173.7464 -67.0941 -60.7795 60.7799 180.0003 52.1636 173.7231 -67.0566 -173.7231 -52.1636 67.0568 -60.5681 61.1091 -179.7273 -173.7477 -52.0705 67.0932 52.1308 173.8079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0220155629 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 0 297.84656999999993 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6.989462 6.929295 7.746762 6.593631 5.852696 6.977236 5.590440 3.330337 2.172175 3.487481 3.762483 4.322274 3.861879 2.764741 3.762240 2.539866 3.172804 1.100031 0.000000 6.182106 6.673408 7.184386 6.113791 7.440325 7.010036 7.929052 8.341386 5.633014 5.458367 5.736470 6.028934 6.055816 6.611016 5.861923 5.381113 6.240629 5.359920 3.337140 2.172822 2.764775 2.538869 3.762485 3.173360 3.488127 4.323333 3.763784 3.861184 1.100256 1.783986 0.000000 7.253736 7.706029 8.076178 7.187105 8.320727 8.015927 8.698553 9.102302 6.854449 6.961140 7.476051 7.718670 7.824492 8.291996 7.413856 7.012398 7.675051 6.925354 4.307724 2.150541 2.847894 3.173335 3.861879 2.716140 2.847584 3.861886 3.173836 2.714652 1.108124 1.781630 1.781631 0.000000 C11H17BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,16,15;21,25,29,20;19/E:(1,2)(3,4)(5,6)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:32nC3C3C3HC3HHHBC3C3C3HHNNHHI0C3CHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:2.0049,1.7228,-1.247;2.0049,1.7228,1.247;2.2333,2.9584,-.739;1.9495,1.53,-2.3223;2.2333,2.9583,.739;1.9494,1.53,2.3222;2.3844,3.8708,-1.3245;2.3843,3.8708,1.3246;1.8142,.7713,0;2.2455,-.7296,0;2.7536,-2.8187,-.679;2.7537,-2.8186,.679;2.9463,-3.6172,-1.3878;2.9466,-3.6171,1.3878;2.4538,-1.5296,1.0667;2.4536,-1.5297,-1.0668;2.3407,-1.1971,2.016;2.3403,-1.1973,-2.0161;-.7829,.207,0;-3.2668,-.3139,0;-3.4817,-1.1025,1.2683;-2.9003,-2.0365,1.2725;-3.2094,-.5211,2.1616;-4.552,-1.3745,1.3595;-3.9215,1.0455,-.0025;-3.6501,1.6317,.8877;-3.6495,1.6287,-.8946;-5.0231,.926,-.0027;-3.4809,-1.1068,-1.2657;-3.2081,-.5284,-2.1607;-2.8995,-2.0408,-1.2663;-4.5512,-1.3791,-1.3566; 0.5885932 0.2971675 0.2290325 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 32 MxSgA2= 32. 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 32 MxSgA2= 32. 1 0.7887 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 9642 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 3.12D-14 1.01D-09 XBig12= 1.50D-01 1.00D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.12D-14 1.01D-09 XBig12= 1.97D-02 3.72D-02. 93 vectors produced by pass 2 Test12= 3.12D-14 1.01D-09 XBig12= 6.35D-04 8.50D-03. 93 vectors produced by pass 3 Test12= 3.12D-14 1.01D-09 XBig12= 1.88D-05 8.17D-04. 93 vectors produced by pass 4 Test12= 3.12D-14 1.01D-09 XBig12= 2.60D-07 7.43D-05. 93 vectors produced by pass 5 Test12= 3.12D-14 1.01D-09 XBig12= 2.82D-09 5.71D-06. 93 vectors produced by pass 6 Test12= 3.12D-14 1.01D-09 XBig12= 2.99D-11 5.16D-07. 66 vectors produced by pass 7 Test12= 3.12D-14 1.01D-09 XBig12= 2.83D-13 4.95D-08. 20 vectors produced by pass 8 Test12= 3.12D-14 1.01D-09 XBig12= 2.92D-15 4.53D-09. 1 vectors produced by pass 9 Test12= 3.12D-14 1.01D-09 XBig12= 4.80D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 738 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 253.217 17.579 219.318 0.149 -0.025 187.359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H C H H H B C C C H H N N H H I C C H H H C H H H C H H H 13 13 13 1 13 1 1 1 11 13 13 13 1 1 14 14 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.02198 -0.02191 0.01435 0.00019 0.01435 0.00019 -0.00148 -0.00148 0.06583 -0.02533 -0.00107 -0.00108 -0.00023 -0.00022 0.02072 0.02060 -0.00108 -0.00108 0.00038 0.23006 -0.01653 0.00142 0.00141 0.00856 -0.01614 0.00141 0.00147 0.00874 -0.01584 0.00148 0.00145 0.00891 -24.71289 -24.62785 16.13433 0.86745 16.13623 0.86029 -6.62688 -6.61820 94.42354 -28.47128 -1.20244 -1.20867 -1.00818 -1.00342 6.69323 6.65590 -4.82974 -4.82457 0.34648 258.62648 -18.57923 6.32793 6.30662 38.25228 -18.14465 6.31466 6.55868 39.08222 -17.80475 6.59519 6.47963 39.81885 -8.81817 -8.78783 5.75713 0.30953 5.75781 0.30697 -2.36463 -2.36154 33.69267 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1.294 10 C 13 0.111 -0.1195 0.9866 -0.4161 0.8959 0.1553 0.9025 0.4278 -0.0497 -0.0079 -0.0046 0.0125 -1.057 -0.614 1.672 -0.377 -0.219 0.597 -0.353 -0.205 0.558 11 C 13 -0.1041 0.1236 0.9869 -0.4223 0.8929 -0.1564 0.9005 0.433 0.0408 -0.0079 -0.0046 0.0124 -1.054 -0.611 1.665 -0.376 -0.218 0.594 -0.352 -0.204 0.555 12 C 13 0.2354 -0.4872 0.841 0.9206 0.3892 -0.0322 -0.3117 0.7818 0.5401 -0.0016 -0.0011 0.0027 -0.88 -0.564 1.444 -0.314 -0.201 0.515 -0.293 -0.188 0.482 13 H 1 -0.2399 0.4854 0.8407 0.9173 0.3967 0.0327 -0.3176 0.7791 -0.5405 -0.0016 -0.0011 0.0027 -0.879 -0.565 1.444 -0.314 -0.202 0.515 -0.293 -0.188 0.482 14 H 1 -0.1385 0.3905 0.9101 -0.32 0.852 -0.4143 0.9372 0.3486 -0.0069 -0.0746 -0.0699 0.1446 -2.879 -2.697 5.576 -1.027 -0.962 1.99 -0.96 -0.9 1.86 15 N 14 0.1485 -0.3851 0.9109 -0.3129 0.8555 0.4127 0.9381 0.3463 -0.0066 -0.0745 -0.0698 0.1443 -2.873 -2.691 5.564 -1.025 -0.96 1.985 -0.958 -0.898 1.856 16 N 14 -0.0422 0.9836 -0.1756 0.9923 0.0618 0.1076 -0.1167 0.1697 0.9786 -0.0048 -0.0028 0.0076 -2.574 -1.501 4.074 -0.918 -0.535 1.454 -0.858 -0.501 1.359 17 H 1 -0.0366 0.9846 0.171 0.9914 0.0572 -0.1175 0.1255 -0.1653 0.9782 -0.0048 -0.0028 0.0076 -2.572 -1.487 4.06 -0.918 -0.531 1.449 -0.858 -0.496 1.354 18 H 1 0.9722 0.234 -2.0E-4 -0.2334 0.9698 -0.0711 -0.0165 0.0691 0.9975 -0.0705 0.0352 0.0353 -7.58 3.783 3.797 -2.705 1.35 1.355 -2.528 1.262 1.267 19 I 127 0.1104 -0.4606 0.8807 -0.2063 0.8562 0.4736 0.9722 0.234 5.0E-4 -0.2848 -0.2847 0.5695 -38.217 -38.209 76.426 -13.637 -13.634 27.271 -12.748 -12.745 25.493 20 C 13 0.9707 -0.1134 -0.2117 0.132 -0.4845 0.8648 0.2007 0.8674 0.4554 -0.0081 -0.0071 0.0152 -1.085 -0.954 2.039 -0.387 -0.34 0.728 -0.362 -0.318 0.68 21 C 13 -0.007 0.782 -0.6232 0.9997 0.0202 0.0141 -0.0236 0.6229 0.7819 -0.0058 -0.0032 0.009 -3.09 -1.7 4.79 -1.103 -0.607 1.709 -1.031 -0.567 1.598 22 H 1 0.1735 -0.1192 0.9776 0.9784 0.134 -0.1573 -0.1122 0.9838 0.1399 -0.0058 -0.0031 0.0089 -3.096 -1.672 4.767 -1.105 -0.596 1.701 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0.8104 0.8110 0.8110 0.8109 0.8110 0.8110 0.8110 0.8110 0.8110 open 1 1 1 -860.901665762651 -860.901666486198 -0.000000723547 -860.901666525955 -0.000000039757 -860.901666526624 -0.000000000668 -860.901666526832 -0.000000000209 -860.901666526854 -0.000000000021 -860.901666526871 -0.000000000017 -860.901666526875 -0.000000000004 -860.901666526887 -0.000000000012 -860.901666527 9 0.8110 6.700626854258e+02 -4.215227548525e+03 1.544316114886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572647182 LenY= 1572542412 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8110 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H C H H H B C C C H H N N H H I C C H H H C H H H C H H H 13 13 13 1 13 1 1 1 11 13 13 13 1 1 14 14 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.02162 -0.02162 0.01435 0.00024 0.01435 0.00024 -0.00155 -0.00155 0.04833 -0.02531 -0.00104 -0.00104 -0.00023 -0.00023 0.02104 0.02104 -0.00109 -0.00109 0.00030 0.22007 -0.01840 0.00194 0.00197 0.01105 -0.01807 0.00198 0.00198 0.01125 -0.01840 0.00197 0.00194 0.01105 -24.30433 -24.30438 16.13096 1.08965 16.13191 1.08990 -6.94284 -6.94297 69.32083 -28.45605 -1.16886 -1.16881 -1.01796 -1.01789 6.79918 6.79851 -4.88392 -4.88387 0.27046 247.40063 -20.68668 8.67445 8.79263 49.37996 -20.31192 8.86847 8.86886 50.28685 -20.68770 8.79205 8.67527 49.37960 -8.67239 -8.67241 5.75593 0.38882 5.75627 0.38890 -2.47738 -2.47742 24.73539 -10.15383 -0.41708 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-3.284 -2.168 5.452 -1.172 -0.773 1.945 -1.095 -0.723 1.818 30 H 1 0.2946 -0.5644 0.7711 0.9507 0.2553 -0.1763 -0.0973 0.785 0.6118 -0.0061 -0.004 0.0102 -3.281 -2.141 5.422 -1.171 -0.764 1.935 -1.094 -0.714 1.808 31 H 1 PT30642.800S 2024-09-24T12:44:35.000 -14.53739 -14.53738 -10.38794 -10.37379 -10.37315 -10.31732 -10.28187 -10.28185 -10.27875 -10.26414 -10.26394 -10.24226 -10.24221 -6.90102 -6.81538 -4.92130 -4.90924 -4.90907 -1.95491 -1.95158 -1.95142 -1.94112 -1.94111 -1.17210 -1.03455 -0.89808 -0.89458 -0.87721 -0.78553 -0.76922 -0.76747 -0.75630 -0.74571 -0.72761 -0.69774 -0.65667 -0.61695 -0.61316 -0.58261 -0.57485 -0.56577 -0.56085 -0.55717 -0.54717 -0.52731 -0.51618 -0.51544 -0.46171 -0.45992 -0.44394 -0.44244 -0.43711 -0.42865 -0.41303 -0.41267 -0.40964 -0.38776 -0.36840 -0.36576 -0.32677 -0.29402 -0.28822 -0.25689 -0.20453 0.02925 0.06091 0.07072 0.10718 0.13902 0.14303 0.15759 0.16722 0.17807 0.18477 0.19869 0.20102 0.20830 0.21140 0.21206 0.22013 0.22622 0.23482 0.24545 0.24902 0.25053 0.25059 0.26020 0.26615 0.28226 0.28627 0.29811 0.30158 0.30446 0.33439 0.33833 0.37220 0.37705 0.39696 0.40244 0.42823 0.42826 0.45366 0.46437 0.47357 0.48649 0.49410 0.49628 0.51373 0.51405 0.52465 0.52995 0.54608 0.55050 0.55633 0.55986 0.56788 0.57078 0.58640 0.59485 0.59592 0.61349 0.61564 0.62731 0.64001 0.66324 0.66821 0.67226 0.69187 0.70275 0.70889 0.70943 0.71631 0.72070 0.72864 0.73571 0.74263 0.74302 0.75345 0.75610 0.76404 0.76787 0.77531 0.78394 0.78756 0.79535 0.79730 0.79844 0.80395 0.80645 0.82087 0.82455 0.82807 0.83387 0.83613 0.84263 0.84536 0.85509 0.86217 0.87183 0.87924 0.89405 0.91090 0.91807 0.93992 0.95858 0.98448 1.02088 1.03865 1.03934 1.07716 1.10022 1.10427 1.13821 1.15383 1.16308 1.16486 1.21659 1.22775 1.22853 1.23121 1.24192 1.25354 1.27590 1.32324 1.34474 1.35091 1.35981 1.36555 1.38263 1.39100 1.41033 1.42648 1.47256 1.49911 1.53684 1.55676 1.55882 1.57788 1.63354 1.63471 1.63802 1.65430 1.68047 1.68054 1.68089 1.72297 1.72381 1.73305 1.77652 1.78114 1.78348 1.78531 1.79815 1.84324 1.85370 1.85480 1.86572 1.88085 1.89061 1.89786 1.89922 1.91624 1.91908 1.92490 1.92967 1.93852 1.94177 1.94923 1.96354 1.98576 1.99250 2.00002 2.00018 2.01677 2.02118 2.03069 2.05345 2.07423 2.08585 2.09029 2.10248 2.11126 2.15094 2.18632 2.19902 2.20620 2.21917 2.23039 2.25989 2.26120 2.28879 2.29550 2.29605 2.30619 2.31698 2.34079 2.38677 2.41508 2.44293 2.45542 2.47297 2.47352 2.50280 2.54119 2.55060 2.55289 2.57596 2.62632 2.63515 2.63730 2.64447 2.66061 2.66685 2.73089 2.73197 2.73240 2.77064 2.79601 2.80262 2.80614 2.81281 2.81493 2.88296 2.90375 2.92888 2.93522 2.95779 2.97376 2.97495 2.99217 3.02873 3.02919 3.03607 3.10136 3.15568 3.15674 3.16830 3.19005 3.30277 3.40878 3.53096 3.60890 3.68820 18.97797 19.00216 19.71189 56.69322 -14.53619 -14.53617 -10.38828 -10.37369 -10.37306 -10.30951 -10.28226 -10.28225 -10.27914 -10.26301 -10.26282 -10.24285 -10.24281 -6.90146 -6.81295 -4.92282 -4.90919 -4.90901 -1.95583 -1.95239 -1.95223 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0.76980 0.77853 0.78779 0.79002 0.79643 0.80047 0.80227 0.80453 0.80758 0.82221 0.82566 0.82946 0.83406 0.83638 0.84262 0.84829 0.85672 0.86351 0.87291 0.88337 0.89446 0.91280 0.91901 0.94138 0.96026 0.98684 1.02236 1.03882 1.04382 1.07958 1.10208 1.11635 1.13947 1.15474 1.16428 1.16616 1.21810 1.23319 1.23637 1.23672 1.24427 1.25472 1.28142 1.32832 1.34786 1.35284 1.36128 1.36549 1.38418 1.39284 1.41222 1.43124 1.47450 1.51356 1.53765 1.56223 1.56449 1.58227 1.63495 1.63644 1.63973 1.65459 1.68465 1.68706 1.68731 1.72564 1.72790 1.73701 1.77749 1.78211 1.78476 1.80037 1.80323 1.84541 1.86101 1.86233 1.86656 1.88227 1.89155 1.89942 1.90064 1.91627 1.92695 1.92765 1.93272 1.94122 1.94314 1.94997 1.96662 1.98748 1.99316 2.00126 2.00138 2.01962 2.02428 2.03131 2.05549 2.07710 2.08619 2.09127 2.10628 2.11181 2.15128 2.18722 2.19981 2.20716 2.23195 2.23279 2.26514 2.26633 2.28970 2.30338 2.30419 2.30727 2.31860 2.34202 2.38760 2.41631 2.44432 2.45824 2.47458 2.47511 2.50428 2.54174 2.55373 2.55769 2.57783 2.62788 2.64236 2.64457 2.64669 2.66346 2.67390 2.73261 2.73416 2.73457 2.77144 2.79927 2.80527 2.80913 2.81615 2.81801 2.88323 2.90447 2.93027 2.93614 2.96033 2.97765 2.97878 2.99212 3.03219 3.03262 3.03736 3.10314 3.15794 3.15900 3.16930 3.19138 3.30329 3.40981 3.53194 3.61009 3.68890 18.97814 19.00231 19.70805 56.69319 2-A. 1.00102942e+00 -2.65640899e+00 2.13255291e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5444 -6.7519 0.0001 7.2154 -104.2503 -103.6968 -101.8253 -16.3225 0.0012 0.0005 -0.9928 -0.4393 1.4321 -16.3225 0.0012 0.0005 -68.4038 -45.0280 -0.0086 20.7280 -47.4182 0.0074 14.1146 -21.6237 0.0047 -0.0028 -4288.9842 -1818.8770 -581.2729 -161.5736 0.0252 -160.5206 0.0003 0.0302 0.0051 -967.1392 -757.2426 -397.0656 -0.0039 -0.0174 -75.1667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -860.9016665 0.811004 0. 0.750851 9.237E-9 7.628E-7 -1.8839719,-0.6266016,2.5105735,-6.1857552,-10.183369,-1.035425 C01 [X(C11H17B1I1N2)] -0.8554644 1.1943081 2.4290693 0.000000428 0.000000007 -0.000000054 0.000000252 0.000000398 -0.000000275 0.000000049 0.000000137 0.000000272 -0.000000058 -0.000000055 0.000000110 -0.000000037 0.000000317 -0.000000005 -0.000000158 0.000000106 0.000000081 -0.000000190 0.000000017 0.000000143 -0.000000229 0.000000037 0.000000134 -0.000000497 -0.000000538 -0.000000003 0.000000263 -0.000000118 0.000000161 0.000000065 0.000000094 0.000000066 0.000000051 0.000000049 0.000000051 0.000000153 0.000000103 0.000000075 0.000000143 0.000000096 0.000000079 0.000000283 0.000000163 0.000000088 -0.000000065 0.000000009 -0.000000074 0.000000103 0.000000035 0.000000071 -0.000000008 0.000000069 0.000000068 -0.000001681 -0.000000394 0.000000674 -0.000000935 0.000003565 0.000000428 0.000001829 -0.000002851 -0.000002444 -0.000000044 0.000000163 -0.000000512 0.000000008 -0.000000402 0.000000018 -0.000000033 -0.000000225 -0.000000048 0.000001166 -0.000002729 0.000002413 -0.000000169 -0.000000304 -0.000000233 -0.000000300 0.000000030 0.000000293 -0.000000144 -0.000000172 -0.000000156 -0.000000590 0.000001429 -0.000001013 0.000000010 0.000000414 -0.000000082 0.000000179 0.000000351 -0.000000101 0.000000155 0.000000200 -0.000000226 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,16,15;21,25,29,20;19/E:(1,2)(3,4)(5,6)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:32nC3C3C3HC3HHHBC3C3C3HHNNHHI0C3CHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.2794,.0375,-1.9161;-1.8906,-2.1162,-.7202;-2.487,-1.0343,-2.7193;-2.3828,1.067,-2.2708;-2.2565,-2.3106,-2.0106;-1.6586,-2.9438,-.0436;-2.7726,-.9941,-3.7753;-2.3596,-3.2818,-2.505;-1.8496,-.5503,-.5138;-2.2004,.1396,.8426;-2.7037,1.6964,2.3939;-2.4921,.5236,3.0451;-2.9646,2.6795,2.7713;-2.5321,.2826,4.1022;-2.1998,-.4116,2.0745;-2.5322,1.4309,1.0515;-1.9568,-1.3822,2.2271;-2.585,2.0999,.2938;.7406,.0173,-.3339;3.217,.5508,-.178;3.6659,-.1327,1.09;3.1394,.258,1.9736;3.5076,-1.2203,1.0454;4.7495,.0419,1.2422;3.7948,-.0422,-1.4393;3.6367,-1.1296,-1.4896;3.3584,.411,-2.3415;4.8875,.1397,-1.4672;3.2702,2.0576,-.1212;2.8328,2.5157,-1.0206;2.7429,2.4526,.76;4.3254,2.3896,-.0561; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 90 C1[X(C11H17BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,16,15;21,25,29,20;19/E:(1,2)(3,4)(5,6)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:32nC3C3C3HC3HHHBC3C3C3HHNNHHI0C3CHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.2794,.0374,-1.9161;-1.8906,-2.1162,-.7202;-2.487,-1.0343,-2.7193;-2.3828,1.067,-2.2708;-2.2565,-2.3106,-2.0106;-1.6586,-2.9438,-.0436;-2.7726,-.9941,-3.7753;-2.3596,-3.2818,-2.505;-1.8496,-.5503,-.5138;-2.2004,.1396,.8426;-2.7037,1.6964,2.3939;-2.4921,.5236,3.0451;-2.9646,2.6795,2.7713;-2.5321,.2826,4.1022;-2.1998,-.4116,2.0745;-2.5322,1.4309,1.0515;-1.9568,-1.3822,2.2271;-2.585,2.0999,.2938;.7406,.0173,-.3339;3.217,.5508,-.178;3.6659,-.1327,1.09;3.1394,.258,1.9736;3.5076,-1.2203,1.0454;4.7495,.0419,1.2422;3.7948,-.0422,-1.4393;3.6367,-1.1296,-1.4896;3.3584,.411,-2.3415;4.8875,.1397,-1.4672;3.2702,2.0576,-.1212;2.8328,2.5157,-1.0206;2.7429,2.4526,.76;4.3254,2.3896,-.0561; coments 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 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 12 1 1 1 11 12 12 12 1 1 14 14 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 0 1 1 1 3 0 0 0 1 1 2 2 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "31_tBuI_TS.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 R33 1 1 1 2 2 2 3 3 5 9 9 10 10 11 11 11 12 12 15 16 19 20 20 20 21 21 21 25 25 25 29 29 29 3 4 9 5 6 9 5 7 8 10 19 15 16 12 13 16 14 15 17 18 20 21 25 29 22 23 24 26 27 28 30 31 32 1.3553 1.0938 1.58 1.3553 1.0938 1.58 1.478 1.0947 1.0947 1.5617 2.6577 1.3496 1.3496 1.358 1.085 1.3791 1.085 1.3791 1.0122 1.0122 2.538 1.5088 1.5087 1.5088 1.1003 1.1 1.1081 1.0999 1.0999 1.1081 1.1 1.1003 1.1081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 5 5 6 1 1 5 2 2 3 1 1 1 2 2 10 9 9 15 12 12 13 11 11 14 10 10 12 10 10 11 19 19 19 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 1 1 1 2 2 2 3 3 3 5 5 5 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 4 9 9 6 9 9 5 7 7 3 8 8 2 10 19 10 19 19 15 16 16 13 16 16 14 15 15 12 17 17 11 18 18 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 122.5241 105.8736 131.5729 122.524 105.8736 131.573 112.0123 125.6386 122.3395 112.0122 125.6386 122.3395 104.2206 123.0539 104.2284 123.0529 104.2281 93.7734 127.7594 127.7608 104.4516 130.7863 106.3291 122.8829 130.7864 106.329 122.8829 111.433 121.9638 126.5124 111.433 121.9639 126.5122 104.2803 103.8711 104.2817 114.2385 114.2207 114.2358 111.8197 111.7819 109.5754 108.3474 107.5605 107.5764 111.8271 111.8272 109.524 108.2274 107.6292 107.6293 111.7815 111.8199 109.5754 108.3477 107.5762 107.5604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 9 9 19 19 20 20 13 13 -1 -2 180.3968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1399 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 4 4 9 9 3 3 3 4 4 4 6 6 9 9 5 5 5 6 6 6 1 1 7 7 1 1 2 2 19 19 1 1 1 2 2 2 10 10 10 9 9 16 16 9 9 15 15 13 13 16 16 12 12 13 13 11 11 14 14 19 19 19 25 25 25 29 29 29 19 19 19 21 21 21 29 29 29 19 19 19 21 21 21 25 25 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 3 3 3 9 9 9 9 9 9 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 12 12 12 12 16 16 16 16 15 15 15 15 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 5 7 5 7 2 10 19 2 10 19 3 8 3 8 1 10 19 1 10 19 2 8 2 8 15 16 15 16 15 16 21 25 29 21 25 29 21 25 29 12 17 12 17 11 18 11 18 14 15 14 15 10 18 10 18 10 17 10 17 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 178.7888 -0.0962 0.5493 -178.3357 -0.8294 -147.5716 108.1868 -178.8452 34.4126 -69.8289 -178.7876 0.097 -0.5497 178.3349 0.8296 147.5722 -108.1869 178.8435 -34.4138 69.827 0.0003 -178.9268 178.9277 0.0007 161.4316 -20.8088 20.7955 -161.4449 -88.8861 88.8735 -174.2627 -54.3628 65.5357 -65.3351 54.5648 174.4633 60.2003 -179.8998 -60.0013 176.6395 -0.1068 -1.5316 -178.2779 -176.6394 0.1044 1.5316 178.2754 0.0002 179.5277 -179.5273 0.0001 -0.9776 -177.5403 179.4483 2.8857 0.9775 177.5428 -179.4486 -2.8832 -61.1109 60.566 179.7256 -173.8102 -52.1333 67.0263 52.0694 173.7464 -67.0941 -60.7795 60.7799 -179.9997 52.1636 173.7231 -67.0566 -173.7231 -52.1636 67.0568 -60.5681 61.1091 -179.7273 -173.7477 -52.0705 67.0932 52.1308 173.8079 -67.0284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04081 0.00000 0.00196 0.00250 0.00323 0.00325 0.00645 0.00730 0.00794 0.00823 0.01116 0.01255 0.01446 0.01463 0.01875 0.01919 0.02018 0.02187 0.02214 0.02302 0.03210 0.03677 0.03831 0.03891 0.03948 0.04220 0.04286 0.04296 0.04382 0.04437 0.04547 0.04559 0.04609 0.05117 0.05456 0.08794 0.09326 0.09599 0.09663 0.09866 0.10335 0.10511 0.10566 0.11158 0.11362 0.11962 0.11982 0.12387 0.12508 0.14030 0.14032 0.14088 0.14089 0.14642 0.16044 0.16072 0.17969 0.20698 0.22897 0.23800 0.23814 0.27179 0.30365 0.30503 0.30528 0.32210 0.32671 0.32683 0.33804 0.34416 0.34575 0.34635 0.34645 0.34688 0.34819 0.35788 0.35819 0.36007 0.36164 0.36369 0.38468 0.38598 0.42056 0.45880 0.47226 0.48565 0.48580 0.49445 0.55543 0.58958 R21 R11 D19 D9 D16 1 0.75049 -0.56338 -0.08316 0.08313 -0.07656 D6 R10 D27 D26 D28 Angle between quadratic step and forces= 85.44 degrees. 1 2 3 0.04740874 0.00096398 0.00000014 0.00054245 0.00000089 0.00000088 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 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 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 2.56112 2.06705 2.98585 2.56112 2.06705 2.98585 2.79300 2.06860 2.06860 2.95111 5.02233 2.55033 2.55033 2.56632 2.05031 2.60605 2.05031 2.60605 1.91271 1.91271 4.79615 2.85125 2.85111 2.85125 2.07918 2.07876 2.09405 2.07857 2.07857 2.09402 2.07876 2.07918 2.09405 2.13845 1.84784 2.29638 2.13845 1.84784 2.29638 1.95498 2.19281 2.13523 1.95498 2.19281 2.13523 1.81899 2.14770 1.81913 2.14768 1.81912 1.63665 2.22982 2.22985 1.82302 2.28265 1.85579 2.14471 2.28265 1.85579 2.14471 1.94487 2.12867 2.20806 1.94487 2.12867 2.20805 1.82003 1.81289 1.82006 1.99384 1.99353 1.99379 1.95162 1.95096 1.91245 1.89102 1.87728 1.87756 1.95175 1.95175 1.91156 1.88892 1.87848 1.87848 1.95096 1.95163 1.91245 1.89102 1.87756 1.87728 3.14852 3.14404 3.12045 -0.00168 0.00959 -3.11255 -0.01448 -2.57561 1.88822 -3.12144 0.60061 -1.21874 -3.12043 0.00169 -0.00959 3.11253 0.01448 2.57562 -1.88822 3.12141 -0.60063 1.21871 0.00001 -3.12286 3.12288 0.00001 2.81751 -0.36318 0.36295 -2.81775 -1.55136 1.55113 -3.04146 -0.94881 1.14381 -1.14031 0.95233 3.04496 1.05069 -3.13984 -1.04722 3.08294 -0.00186 -0.02673 -3.11154 -3.08294 0.00182 0.02673 3.11149 0.00000 3.13335 -3.13334 0.00000 -0.01706 -3.09866 3.13196 0.05036 0.01706 3.09871 -3.13197 -0.05032 -1.06659 1.05708 3.13680 -3.03356 -0.90990 1.16983 0.90878 3.03245 -1.17101 -1.06080 1.06081 -3.14159 0.91043 3.03204 -1.17036 -3.03204 -0.91043 1.17036 -1.05711 1.06656 -3.13683 -3.03247 -0.90880 1.17100 0.90985 3.03352 -1.16987 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00004 -0.00019 -0.00009 0.00004 0.00018 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00011 0.00000 -0.00011 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00003 -0.00002 0.00001 0.00005 -0.00007 0.00003 -0.00005 0.00007 -0.00003 0.00014 -0.00011 -0.00003 -0.00014 0.00011 0.00003 0.00000 0.00134 0.00093 -0.00132 -0.00096 -0.00000 -0.00133 0.00133 -0.00000 0.00004 -0.00001 -0.00003 -0.00004 0.00001 0.00003 0.00005 -0.00011 0.00007 -0.00005 0.00011 -0.00007 0.00023 -0.00002 -0.00021 -0.00009 0.00002 0.00007 0.00004 -0.00005 0.00002 0.00007 -0.00002 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00007 0.00007 0.00001 0.00048 -0.00121 0.00021 0.00014 -0.00010 -0.00017 0.00004 0.00058 -0.00067 -0.00031 0.00023 -0.00102 0.00020 0.00014 -0.00010 -0.00017 0.00004 0.00064 -0.00064 -0.00031 0.00029 -0.00098 0.00014 0.00020 0.00021 0.00027 -0.00204 -0.00203 -0.00207 -0.00206 -0.00049 -0.00048 -0.05701 -0.05717 -0.05708 -0.05704 -0.05721 -0.05712 -0.05881 -0.05897 -0.05888 0.00003 -0.00014 -0.00001 -0.00018 0.00002 -0.00015 -0.00000 -0.00018 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00018 0.00001 0.00019 0.00001 0.00018 0.00002 0.00019 0.00008 0.00017 0.00006 0.00001 0.00009 -0.00001 -0.00002 0.00006 -0.00004 -0.00070 -0.00071 -0.00068 -0.00048 -0.00048 -0.00046 -0.00047 -0.00047 -0.00045 0.00022 0.00014 0.00012 0.00005 -0.00003 -0.00004 0.00010 0.00002 -0.00000 0.00009 -0.00004 -0.00019 -0.00009 0.00004 0.00018 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00011 0.00000 -0.00011 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00003 -0.00002 0.00001 0.00005 -0.00007 0.00003 -0.00005 0.00007 -0.00003 0.00014 -0.00011 -0.00003 -0.00014 0.00011 0.00003 0.00000 0.00134 0.00093 -0.00132 -0.00096 -0.00000 -0.00133 0.00133 -0.00000 0.00004 -0.00001 -0.00003 -0.00004 0.00001 0.00003 0.00005 -0.00011 0.00007 -0.00005 0.00011 -0.00007 0.00023 -0.00002 -0.00021 -0.00009 0.00002 0.00007 0.00004 -0.00005 0.00002 0.00007 -0.00002 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00007 0.00007 0.00001 0.00048 -0.00121 0.00021 0.00014 -0.00010 -0.00017 0.00004 0.00058 -0.00067 -0.00031 0.00023 -0.00102 0.00020 0.00014 -0.00010 -0.00017 0.00004 0.00064 -0.00064 -0.00031 0.00029 -0.00098 0.00014 0.00020 0.00021 0.00027 -0.00204 -0.00203 -0.00207 -0.00206 -0.00049 -0.00048 -0.05700 -0.05716 -0.05708 -0.05704 -0.05720 -0.05712 -0.05880 -0.05897 -0.05888 0.00003 -0.00014 -0.00001 -0.00018 0.00002 -0.00015 -0.00000 -0.00018 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00018 0.00001 0.00019 0.00001 0.00018 0.00002 0.00019 0.00008 0.00017 0.00006 0.00001 0.00009 -0.00001 -0.00002 0.00006 -0.00004 -0.00070 -0.00071 -0.00068 -0.00048 -0.00048 -0.00046 -0.00047 -0.00047 -0.00045 0.00022 0.00013 0.00012 0.00005 -0.00003 -0.00004 0.00010 0.00002 -0.00000 2.56121 2.06701 2.98566 2.56103 2.06708 2.98604 2.79300 2.06861 2.06859 2.95111 5.02235 2.55033 2.55034 2.56632 2.05031 2.60616 2.05032 2.60595 1.91272 1.91271 4.79615 2.85125 2.85111 2.85125 2.07920 2.07878 2.09405 2.07859 2.07854 2.09402 2.07873 2.07917 2.09406 2.13850 1.84778 2.29641 2.13840 1.84791 2.29635 1.95512 2.19270 2.13520 1.95485 2.19291 2.13526 1.81900 2.14903 1.82006 2.14636 1.81816 1.63665 2.22849 2.23118 1.82302 2.28269 1.85578 2.14468 2.28261 1.85580 2.14474 1.94492 2.12856 2.20813 1.94483 2.12878 2.20798 1.82027 1.81287 1.81985 1.99375 1.99355 1.99386 1.95166 1.95092 1.91247 1.89109 1.87727 1.87749 1.95175 1.95175 1.91155 1.88892 1.87847 1.87850 1.95100 1.95159 1.91243 1.89096 1.87763 1.87730 3.14900 3.14283 3.12066 -0.00154 0.00948 -3.11272 -0.01443 -2.57503 1.88754 -3.12175 0.60084 -1.21977 -3.12023 0.00183 -0.00970 3.11236 0.01452 2.57626 -1.88885 3.12110 -0.60035 1.21773 0.00015 -3.12266 3.12309 0.00028 2.81547 -0.36521 0.36088 -2.81981 -1.55184 1.55065 -3.09846 -1.00597 1.08673 -1.19736 0.89513 2.98784 0.99189 3.08438 -1.10610 3.08298 -0.00200 -0.02674 -3.11171 -3.08292 0.00167 0.02673 3.11132 -0.00002 3.13333 -3.13336 -0.00001 -0.01705 -3.09848 3.13198 0.05055 0.01707 3.09889 -3.13195 -0.05013 -1.06650 1.05724 3.13687 -3.03355 -0.90980 1.16982 0.90876 3.03251 -1.17105 -1.06151 1.06010 3.14091 0.90995 3.03156 -1.17082 -3.03251 -0.91090 1.16991 -1.05690 1.06669 -3.13672 -3.03241 -0.90883 1.17095 0.90995 3.03354 -1.16987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.185387 0.047462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.146564e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 5 9 9 10 10 11 11 11 12 12 15 16 19 20 20 20 21 21 21 25 25 25 29 29 29 3 4 9 5 6 9 5 7 8 10 19 15 16 12 13 16 14 15 17 18 20 21 25 29 22 23 24 26 27 28 30 31 32 1.3553 1.0938 1.58 1.3553 1.0938 1.58 1.478 1.0947 1.0947 1.5617 2.6577 1.3496 1.3496 1.358 1.085 1.3791 1.085 1.3791 1.0122 1.0122 2.538 1.5088 1.5087 1.5088 1.1003 1.1 1.1081 1.0999 1.0999 1.1081 1.1 1.1003 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 5 5 6 1 1 5 2 2 3 1 1 1 2 2 10 9 9 15 12 12 13 11 11 14 10 10 12 10 10 11 19 19 19 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 1 1 1 2 2 2 3 3 3 5 5 5 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 4 9 9 6 9 9 5 7 7 3 8 8 2 10 19 10 19 19 15 16 16 13 16 16 14 15 15 12 17 17 11 18 18 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 122.5241 105.8736 131.5729 122.524 105.8736 131.573 112.0123 125.6386 122.3395 112.0122 125.6386 122.3395 104.2206 123.0539 104.2284 123.0529 104.2281 93.7734 127.7594 127.7608 104.4516 130.7863 106.3291 122.8829 130.7864 106.329 122.8829 111.433 121.9638 126.5124 111.433 121.9639 126.5122 104.2803 103.8711 104.2817 114.2385 114.2207 114.2358 111.8197 111.7819 109.5754 108.3474 107.5605 107.5764 111.8271 111.8272 109.524 108.2274 107.6292 107.6293 111.7815 111.8199 109.5754 108.3477 107.5762 107.5604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 9 19 20 13 -1 180.3968 -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 4 4 9 9 3 3 3 4 4 4 6 6 9 9 5 5 5 6 6 6 1 1 7 7 1 1 2 2 19 19 1 1 1 2 2 2 10 10 10 9 9 16 16 9 9 15 15 13 13 16 16 12 12 13 13 11 11 14 14 19 19 19 25 25 25 29 29 29 19 19 19 21 21 21 29 29 29 19 19 19 21 21 21 25 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 3 3 3 9 9 9 9 9 9 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 12 12 12 12 16 16 16 16 15 15 15 15 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 5 7 5 7 2 10 19 2 10 19 3 8 3 8 1 10 19 1 10 19 2 8 2 8 15 16 15 16 15 16 21 25 29 21 25 29 21 25 29 12 17 12 17 11 18 11 18 14 15 14 15 10 18 10 18 10 17 10 17 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 178.7888 -0.0962 0.5493 -178.3357 -0.8294 -147.5716 108.1868 -178.8452 34.4126 -69.8289 -178.7876 0.097 -0.5497 178.3349 0.8296 147.5722 -108.1869 178.8435 -34.4138 69.827 0.0003 -178.9268 178.9277 0.0007 161.4316 -20.8088 20.7955 -161.4449 -88.8861 88.8735 -174.2627 -54.3628 65.5357 -65.3351 54.5648 174.4633 60.2003 180.1002 -60.0013 176.6395 -0.1068 -1.5316 -178.2779 -176.6394 0.1044 1.5316 178.2754 0.0002 179.5277 -179.5273 0.0001 -0.9776 -177.5403 179.4483 2.8857 0.9775 177.5428 -179.4486 -2.8832 -61.1109 60.566 179.7256 -173.8102 -52.1333 67.0263 52.0694 173.7464 -67.0941 -60.7795 60.7799 180.0003 52.1636 173.7231 -67.0566 -173.7231 -52.1636 67.0568 -60.5681 61.1091 -179.7273 -173.7477 -52.0705 67.0932 52.1308 173.8079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 323 A 307 A 307 536 323 64 63 1139.9689796770 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218979906 0.000000 2.493925 0.000000 1.355286 2.350063 0.000000 1.093835 3.574843 2.151134 0.000000 2.350063 1.355286 1.477990 3.389970 0.000000 3.574844 1.093835 3.389970 4.644498 2.151133 0.000000 2.182644 3.372042 1.094655 2.581422 2.261340 4.355181 0.000000 3.372042 2.182644 2.261339 4.355182 1.094655 2.581420 2.649128 0.000000 1.580043 1.580045 2.346222 2.446779 2.346223 2.446782 3.418504 3.418505 0.000000 2.761702 2.761690 3.761274 3.253673 3.761270 3.253662 4.789295 4.789291 1.561661 0.000000 4.637666 4.989433 5.800706 4.717851 5.971195 5.344621 6.730680 6.992808 3.772462 2.254632 0.000000 4.989444 4.637602 5.971171 5.344655 5.800648 4.717771 6.992783 6.730608 3.772456 2.254632 1.358040 0.000000 5.424210 6.028565 6.645879 5.325555 6.947638 6.422757 7.509372 7.983923 4.739932 3.279542 1.084980 2.224069 0.000000 6.028561 5.424121 6.947585 6.422783 6.645785 5.325447 7.983864 7.509254 4.739921 3.279542 2.224069 1.084980 2.775545 0.000000 4.016566 3.288139 4.842618 4.593587 4.505282 3.345411 5.906557 5.406974 2.615586 1.349579 2.190706 1.379065 3.259650 2.168803 0.000000 3.288223 4.016594 4.505377 3.345495 4.842687 4.593595 5.407082 5.906633 2.615603 1.349579 1.379065 2.190707 2.168803 3.259652 2.133497 0.000000 4.391568 3.038095 4.986947 5.139188 4.348584 2.772014 6.070030 5.115042 2.866438 2.071740 3.172232 2.141806 4.220116 2.572579 1.012164 3.102726 0.000000 3.038245 4.391640 4.348769 2.772165 4.987093 5.139231 5.115255 6.070191 2.866468 2.071742 2.141804 3.172232 2.572576 4.220116 3.102726 1.012164 4.032082 0.000000 3.409428 3.409423 4.148866 3.822147 4.148861 3.822125 5.020844 5.020832 2.657704 3.169930 4.703463 4.703542 5.518857 5.518997 3.824923 3.824772 3.974054 3.973756 0.000000 5.787462 5.787420 6.442464 6.000267 6.442439 6.000173 7.155578 7.155529 5.195682 5.528026 6.555987 6.556084 7.172288 7.172472 5.944897 5.944732 6.024065 6.023724 2.538012 0.000000 6.664223 6.171340 7.292519 7.022820 7.030756 6.126821 8.115853 7.690694 5.759059 5.877823 6.753994 6.494087 7.395824 6.903690 5.954279 6.392409 5.871020 6.685189 3.256868 1.508816 0.000000 6.673932 6.180115 7.439666 7.011631 7.182397 6.110779 8.340788 7.926288 5.632940 5.459542 6.032121 5.738614 6.615006 6.057843 5.381961 5.864560 5.359619 6.243607 3.337124 2.172821 1.100256 0.000000 6.621367 5.749843 7.081163 7.136244 6.614616 5.553967 7.920351 7.160937 5.619601 5.871319 6.993248 6.560180 7.750943 6.934047 5.855600 6.596153 5.593081 6.979199 3.330283 2.172180 1.100030 1.783981 0.000000 7.705901 7.252547 8.319753 8.016337 8.074608 7.185547 9.101163 8.696405 6.854373 6.962120 7.720990 7.478166 8.294747 7.826866 7.013683 7.415521 6.926242 7.676608 4.307703 2.150543 1.108125 1.781631 1.781631 0.000000 6.093426 6.094438 6.487144 6.331212 6.487705 6.333006 7.035206 7.036123 5.742268 6.417379 7.742468 7.743001 8.415837 8.416841 6.958345 6.957416 6.951191 6.949405 3.248665 1.508743 2.534153 3.488154 2.764816 2.847615 0.000000 6.045232 5.667178 6.246672 6.455218 6.032970 5.781295 6.806076 6.451278 5.602467 6.412690 7.954139 7.801188 8.731694 8.444963 6.876344 7.146325 6.720563 7.233289 3.322493 2.172599 2.765685 3.763837 2.539963 3.173866 1.099930 0.000000 5.666228 6.047147 6.033265 5.779022 6.248559 6.458037 6.451373 6.808783 5.602514 6.411972 7.799064 7.953391 8.442042 8.731358 7.146487 6.874091 7.234647 6.717290 3.322500 2.172601 3.487868 4.323345 3.762306 3.861914 1.099930 1.782287 0.000000 7.181703 7.182613 7.571572 7.373107 7.572080 7.374737 8.080253 8.081098 6.839115 7.454806 8.657780 8.658299 9.277456 9.278447 7.942166 7.941280 7.925220 7.923511 4.300771 2.149810 2.847075 3.861213 3.172893 2.714694 1.108108 1.782137 1.782139 0.000000 6.172627 6.664374 7.032426 6.128492 7.293560 7.022410 7.692941 8.117054 5.759143 5.876744 6.491831 6.751520 6.901204 7.392939 6.390599 5.952885 6.683499 5.870078 3.256895 1.508814 2.533958 2.764765 3.487482 2.847902 2.534114 3.487838 2.765636 2.847030 0.000000 5.751391 6.622350 6.617228 5.555530 7.083398 7.136807 7.164352 7.923097 5.619762 5.869494 6.556105 6.989462 6.929295 7.746762 6.593631 5.852696 6.977236 5.590440 3.330337 2.172175 3.487481 3.762483 4.322274 3.861879 2.764741 3.762240 2.539866 3.172804 1.100031 0.000000 6.182106 6.673408 7.184386 6.113791 7.440325 7.010036 7.929052 8.341386 5.633014 5.458367 5.736470 6.028934 6.055816 6.611016 5.861923 5.381113 6.240629 5.359920 3.337140 2.172822 2.764775 2.538869 3.762485 3.173360 3.488127 4.323333 3.763784 3.861184 1.100256 1.783986 0.000000 7.253736 7.706029 8.076178 7.187105 8.320727 8.015927 8.698553 9.102302 6.854449 6.961140 7.476051 7.718670 7.824492 8.291996 7.413856 7.012398 7.675051 6.925354 4.307724 2.150541 2.847894 3.173335 3.861879 2.716140 2.847584 3.861886 3.173836 2.714652 1.108124 1.781630 1.781631 0.000000 C11H17BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,16,15;21,25,29,20;19/E:(1,2)(3,4)(5,6)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:32nC3C3C3HC3HHHBC3C3C3HHNNHHI0C3CHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:2.0049,1.7228,-1.247;2.0049,1.7228,1.247;2.2333,2.9584,-.739;1.9495,1.53,-2.3223;2.2333,2.9583,.739;1.9494,1.53,2.3222;2.3844,3.8708,-1.3245;2.3843,3.8708,1.3246;1.8142,.7713,0;2.2455,-.7296,0;2.7536,-2.8187,-.679;2.7537,-2.8186,.679;2.9463,-3.6172,-1.3878;2.9466,-3.6171,1.3878;2.4538,-1.5296,1.0667;2.4536,-1.5297,-1.0668;2.3407,-1.1971,2.016;2.3403,-1.1973,-2.0161;-.7829,.207,0;-3.2668,-.3139,0;-3.4817,-1.1025,1.2683;-2.9003,-2.0365,1.2725;-3.2094,-.5211,2.1616;-4.552,-1.3745,1.3595;-3.9215,1.0455,-.0025;-3.6501,1.6317,.8877;-3.6495,1.6287,-.8946;-5.0231,.926,-.0027;-3.4809,-1.1068,-1.2657;-3.2081,-.5284,-2.1607;-2.8995,-2.0408,-1.2663;-4.5512,-1.3791,-1.3566; 0.5885932 0.2971675 0.2290325 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -860.901666526887 -860.901666527 1 0.8110 6.700626854954e+02 -4.215227548620e+03 1.544316114911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572647182 LenY= 1572542412 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8110 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 9642 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.12D-14 1.01D-09 XBig12= 3.77D+02 1.44D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.12D-14 1.01D-09 XBig12= 3.70D+01 1.01D+00. 96 vectors produced by pass 2 Test12= 3.12D-14 1.01D-09 XBig12= 1.78D+00 3.74D-01. 96 vectors produced by pass 3 Test12= 3.12D-14 1.01D-09 XBig12= 2.53D-02 3.52D-02. 96 vectors produced by pass 4 Test12= 3.12D-14 1.01D-09 XBig12= 4.45D-04 2.61D-03. 96 vectors produced by pass 5 Test12= 3.12D-14 1.01D-09 XBig12= 6.12D-06 3.08D-04. 96 vectors produced by pass 6 Test12= 3.12D-14 1.01D-09 XBig12= 5.16D-08 3.08D-05. 67 vectors produced by pass 7 Test12= 3.12D-14 1.01D-09 XBig12= 4.46D-10 2.32D-06. 17 vectors produced by pass 8 Test12= 3.12D-14 1.01D-09 XBig12= 3.26D-12 1.69D-07. 3 vectors produced by pass 9 Test12= 3.12D-14 1.01D-09 XBig12= 2.92D-14 1.42D-08. 2 vectors produced by pass 10 Test12= 3.12D-14 1.01D-09 XBig12= 2.53D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 761 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.468 22.212 210.679 0.001 0.000 149.887 271.372 21.188 221.020 0.002 0.000 186.498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H C H H H B C C C H H N N H H I C C H H H C H H H C H H H 13 13 13 1 13 1 1 1 11 13 13 13 1 1 14 14 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.02162 -0.02162 0.01435 0.00024 0.01435 0.00024 -0.00155 -0.00155 0.04833 -0.02531 -0.00104 -0.00104 -0.00023 -0.00023 0.02104 0.02104 -0.00109 -0.00109 0.00030 0.22007 -0.01840 0.00194 0.00197 0.01105 -0.01807 0.00198 0.00198 0.01125 -0.01840 0.00197 0.00194 0.01105 -24.30453 -24.30413 16.13119 1.08972 16.13164 1.08983 -6.94289 -6.94290 69.32079 -28.45602 -1.16886 -1.16880 -1.01796 -1.01790 6.79918 6.79850 -4.88392 -4.88386 0.27046 247.40077 -20.68671 8.67447 8.79265 49.37998 -20.31194 8.86848 8.86885 50.28687 -20.68771 8.79204 8.67527 49.37961 -8.67246 -8.67232 5.75601 0.38884 5.75617 0.38888 -2.47740 -2.47740 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -860.9016665 0.811004 0. 0.750851 2.464E-9 7.639E-7 0.2649393 0.2820866 -860.6195799 -860.6186358 -860.6876941 -1.8839734,-0.6266012,2.5105745,-6.1857542,-10.1833697,-1.0354241 C01 [X(C11H17B1I1N2)] -0.8554646 1.1943075 2.4290694 -0.110731 0.1066667 0.0414404 0.1482366 -0.1595517 0.0439602 0.6152166 0.1400338 -0.0034693 -0.1474382 -0.0179747 0.0826631 0.4491335 -0.0111627 0.1167555 0.4249381 0.1860818 -0.1152319 -0.1139859 -0.0400162 0.0472828 -0.7175746 -0.3064896 -0.3800363 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0.000000198 -0.000000226 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,16,15;21,25,29,20;19/E:(1,2)(3,4)(5,6)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:32nC3C3C3HC3HHHBC3C3C3HHNNHHI0C3CHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.2794,.0375,-1.9161;-1.8906,-2.1162,-.7202;-2.487,-1.0343,-2.7193;-2.3828,1.067,-2.2708;-2.2565,-2.3106,-2.0106;-1.6586,-2.9438,-.0436;-2.7726,-.9941,-3.7753;-2.3596,-3.2818,-2.505;-1.8496,-.5503,-.5138;-2.2004,.1396,.8426;-2.7037,1.6964,2.3939;-2.4921,.5236,3.0451;-2.9646,2.6795,2.7713;-2.5321,.2826,4.1022;-2.1998,-.4116,2.0745;-2.5322,1.4309,1.0515;-1.9568,-1.3822,2.2271;-2.585,2.0999,.2938;.7406,.0173,-.3339;3.217,.5508,-.178;3.6659,-.1327,1.09;3.1394,.258,1.9736;3.5076,-1.2203,1.0454;4.7495,.0419,1.2422;3.7948,-.0422,-1.4393;3.6367,-1.1296,-1.4896;3.3584,.411,-2.3415;4.8875,.1397,-1.4672;3.2702,2.0576,-.1212;2.8328,2.5157,-1.0206;2.7429,2.4526,.76;4.3254,2.3896,-.0561; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C11H17BIN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,16,15;21,25,29,20;19/E:(1,2)(3,4)(5,6)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:32nC3C3C3HC3HHHBC3C3C3HHNNHHI0C3CHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.2794,.0374,-1.9161;-1.8906,-2.1162,-.7202;-2.487,-1.0343,-2.7193;-2.3828,1.067,-2.2708;-2.2565,-2.3106,-2.0106;-1.6586,-2.9438,-.0436;-2.7726,-.9941,-3.7753;-2.3596,-3.2818,-2.505;-1.8496,-.5503,-.5138;-2.2004,.1396,.8426;-2.7037,1.6964,2.3939;-2.4921,.5236,3.0451;-2.9646,2.6795,2.7713;-2.5321,.2826,4.1022;-2.1998,-.4116,2.0745;-2.5322,1.4309,1.0515;-1.9568,-1.3822,2.2271;-2.585,2.0999,.2938;.7406,.0173,-.3339;3.217,.5508,-.178;3.6659,-.1327,1.09;3.1394,.258,1.9736;3.5076,-1.2203,1.0454;4.7495,.0419,1.2422;3.7948,-.0422,-1.4393;3.6367,-1.1296,-1.4896;3.3584,.411,-2.3415;4.8875,.1397,-1.4672;3.2702,2.0576,-.1212;2.8328,2.5157,-1.0206;2.7429,2.4526,.76;4.3254,2.3896,-.0561; chk=31_tBuI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 12 1 1 1 11 12 12 12 1 1 14 14 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 0 1 1 1 3 0 0 0 1 1 2 2 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "31_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 818 A 722 A 722 1112 818 64 63 1139.9689796770 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218979906 0.000000 2.493925 0.000000 1.355286 2.350063 0.000000 1.093835 3.574843 2.151134 0.000000 2.350063 1.355286 1.477990 3.389970 0.000000 3.574844 1.093835 3.389970 4.644498 2.151133 0.000000 2.182644 3.372042 1.094655 2.581422 2.261340 4.355181 0.000000 3.372042 2.182644 2.261339 4.355182 1.094655 2.581420 2.649128 0.000000 1.580043 1.580045 2.346222 2.446779 2.346223 2.446782 3.418504 3.418505 0.000000 2.761702 2.761690 3.761274 3.253673 3.761270 3.253662 4.789295 4.789291 1.561661 0.000000 4.637666 4.989433 5.800706 4.717851 5.971195 5.344621 6.730680 6.992808 3.772462 2.254632 0.000000 4.989444 4.637602 5.971171 5.344655 5.800648 4.717771 6.992783 6.730608 3.772456 2.254632 1.358040 0.000000 5.424210 6.028565 6.645879 5.325555 6.947638 6.422757 7.509372 7.983923 4.739932 3.279542 1.084980 2.224069 0.000000 6.028561 5.424121 6.947585 6.422783 6.645785 5.325447 7.983864 7.509254 4.739921 3.279542 2.224069 1.084980 2.775545 0.000000 4.016566 3.288139 4.842618 4.593587 4.505282 3.345411 5.906557 5.406974 2.615586 1.349579 2.190706 1.379065 3.259650 2.168803 0.000000 3.288223 4.016594 4.505377 3.345495 4.842687 4.593595 5.407082 5.906633 2.615603 1.349579 1.379065 2.190707 2.168803 3.259652 2.133497 0.000000 4.391568 3.038095 4.986947 5.139188 4.348584 2.772014 6.070030 5.115042 2.866438 2.071740 3.172232 2.141806 4.220116 2.572579 1.012164 3.102726 0.000000 3.038245 4.391640 4.348769 2.772165 4.987093 5.139231 5.115255 6.070191 2.866468 2.071742 2.141804 3.172232 2.572576 4.220116 3.102726 1.012164 4.032082 0.000000 3.409428 3.409423 4.148866 3.822147 4.148861 3.822125 5.020844 5.020832 2.657704 3.169930 4.703463 4.703542 5.518857 5.518997 3.824923 3.824772 3.974054 3.973756 0.000000 5.787462 5.787420 6.442464 6.000267 6.442439 6.000173 7.155578 7.155529 5.195682 5.528026 6.555987 6.556084 7.172288 7.172472 5.944897 5.944732 6.024065 6.023724 2.538012 0.000000 6.664223 6.171340 7.292519 7.022820 7.030756 6.126821 8.115853 7.690694 5.759059 5.877823 6.753994 6.494087 7.395824 6.903690 5.954279 6.392409 5.871020 6.685189 3.256868 1.508816 0.000000 6.673932 6.180115 7.439666 7.011631 7.182397 6.110779 8.340788 7.926288 5.632940 5.459542 6.032121 5.738614 6.615006 6.057843 5.381961 5.864560 5.359619 6.243607 3.337124 2.172821 1.100256 0.000000 6.621367 5.749843 7.081163 7.136244 6.614616 5.553967 7.920351 7.160937 5.619601 5.871319 6.993248 6.560180 7.750943 6.934047 5.855600 6.596153 5.593081 6.979199 3.330283 2.172180 1.100030 1.783981 0.000000 7.705901 7.252547 8.319753 8.016337 8.074608 7.185547 9.101163 8.696405 6.854373 6.962120 7.720990 7.478166 8.294747 7.826866 7.013683 7.415521 6.926242 7.676608 4.307703 2.150543 1.108125 1.781631 1.781631 0.000000 6.093426 6.094438 6.487144 6.331212 6.487705 6.333006 7.035206 7.036123 5.742268 6.417379 7.742468 7.743001 8.415837 8.416841 6.958345 6.957416 6.951191 6.949405 3.248665 1.508743 2.534153 3.488154 2.764816 2.847615 0.000000 6.045232 5.667178 6.246672 6.455218 6.032970 5.781295 6.806076 6.451278 5.602467 6.412690 7.954139 7.801188 8.731694 8.444963 6.876344 7.146325 6.720563 7.233289 3.322493 2.172599 2.765685 3.763837 2.539963 3.173866 1.099930 0.000000 5.666228 6.047147 6.033265 5.779022 6.248559 6.458037 6.451373 6.808783 5.602514 6.411972 7.799064 7.953391 8.442042 8.731358 7.146487 6.874091 7.234647 6.717290 3.322500 2.172601 3.487868 4.323345 3.762306 3.861914 1.099930 1.782287 0.000000 7.181703 7.182613 7.571572 7.373107 7.572080 7.374737 8.080253 8.081098 6.839115 7.454806 8.657780 8.658299 9.277456 9.278447 7.942166 7.941280 7.925220 7.923511 4.300771 2.149810 2.847075 3.861213 3.172893 2.714694 1.108108 1.782137 1.782139 0.000000 6.172627 6.664374 7.032426 6.128492 7.293560 7.022410 7.692941 8.117054 5.759143 5.876744 6.491831 6.751520 6.901204 7.392939 6.390599 5.952885 6.683499 5.870078 3.256895 1.508814 2.533958 2.764765 3.487482 2.847902 2.534114 3.487838 2.765636 2.847030 0.000000 5.751391 6.622350 6.617228 5.555530 7.083398 7.136807 7.164352 7.923097 5.619762 5.869494 6.556105 6.989462 6.929295 7.746762 6.593631 5.852696 6.977236 5.590440 3.330337 2.172175 3.487481 3.762483 4.322274 3.861879 2.764741 3.762240 2.539866 3.172804 1.100031 0.000000 6.182106 6.673408 7.184386 6.113791 7.440325 7.010036 7.929052 8.341386 5.633014 5.458367 5.736470 6.028934 6.055816 6.611016 5.861923 5.381113 6.240629 5.359920 3.337140 2.172822 2.764775 2.538869 3.762485 3.173360 3.488127 4.323333 3.763784 3.861184 1.100256 1.783986 0.000000 7.253736 7.706029 8.076178 7.187105 8.320727 8.015927 8.698553 9.102302 6.854449 6.961140 7.476051 7.718670 7.824492 8.291996 7.413856 7.012398 7.675051 6.925354 4.307724 2.150541 2.847894 3.173335 3.861879 2.716140 2.847584 3.861886 3.173836 2.714652 1.108124 1.781630 1.781631 0.000000 C11H17BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,16,15;21,25,29,20;19/E:(1,2)(3,4)(5,6)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:32nC3C3C3HC3HHHBC3C3C3HHNNHHI0C3CHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:2.0049,1.7228,-1.247;2.0049,1.7228,1.247;2.2333,2.9584,-.739;1.9495,1.53,-2.3223;2.2333,2.9583,.739;1.9494,1.53,2.3222;2.3844,3.8708,-1.3245;2.3843,3.8708,1.3246;1.8142,.7713,0;2.2455,-.7296,0;2.7536,-2.8187,-.679;2.7537,-2.8186,.679;2.9463,-3.6172,-1.3878;2.9466,-3.6171,1.3878;2.4538,-1.5296,1.0667;2.4536,-1.5297,-1.0668;2.3407,-1.1971,2.016;2.3403,-1.1973,-2.0161;-.7829,.207,0;-3.2668,-.3139,0;-3.4817,-1.1025,1.2683;-2.9003,-2.0365,1.2725;-3.2094,-.5211,2.1616;-4.552,-1.3745,1.3595;-3.9215,1.0455,-.0025;-3.6501,1.6317,.8877;-3.6495,1.6287,-.8946;-5.0231,.926,-.0027;-3.4809,-1.1068,-1.2657;-3.2081,-.5284,-2.1607;-2.8995,-2.0408,-1.2663;-4.5512,-1.3791,-1.3566; 0.5885932 0.2971675 0.2290325 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 798 798 798 798 798 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -861.225867743975 -861.368303129909 -0.142435385934 -861.516416669665 -0.148113539756 -861.516686689471 -0.000270019805 -861.516740927022 -0.000054237551 -861.516751425022 -0.000010498000 -861.516752266438 -0.000000841415 -861.516752499043 -0.000000232605 -861.516752551731 -0.000000052689 -861.516752570011 -0.000000018279 -861.516752578451 -0.000000008441 -861.516752580859 -0.000000002408 -861.516752581485 -0.000000000626 -861.516752581590 -0.000000000105 -861.516752581604 -0.000000000015 -861.516752581615 -0.000000000010 -861.516752581629 -0.000000000014 -861.516752582 17 0.8116 6.739674758795e+02 -4.220249649043e+03 1.544818338896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571508140 LenY= 1570838198 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H C H H H B C C C H H N N H H I C C H H H C H H H C H H H 13 13 13 1 13 1 1 1 11 13 13 13 1 1 14 14 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.01343 -0.01343 0.00385 0.00020 0.00385 0.00020 -0.00148 -0.00148 0.01695 -0.01977 -0.00167 -0.00167 -0.00025 -0.00025 0.00939 0.00939 -0.00107 -0.00107 0.00109 0.12996 -0.01202 0.00202 0.00205 0.01184 -0.01180 0.00207 0.00207 0.01204 -0.01202 0.00205 0.00202 0.01184 -15.10315 -15.10163 4.32912 0.90255 4.32806 0.90183 -6.61304 -6.61234 24.31119 -22.23084 -1.87415 -1.87402 -1.10039 -1.10035 3.03396 3.03339 -4.77739 -4.77730 0.97921 146.10237 -13.51129 9.03969 9.17635 52.93959 -13.26079 9.23220 9.23265 53.81017 -13.51207 9.17559 9.04049 52.93910 -5.38918 -5.38864 1.54474 0.32205 1.54436 0.32179 -2.35970 -2.35945 8.67484 -7.93252 -0.66874 -0.66870 -0.39265 -0.39263 1.08259 1.08239 -1.70469 -1.70466 0.34941 52.13296 -4.82116 3.22559 3.27435 18.89016 -4.73178 3.29428 3.29444 19.20081 -4.82144 3.27408 3.22587 18.88999 -5.03787 -5.03736 1.44404 0.30106 1.44368 0.30082 -2.20587 -2.20564 8.10934 -7.41541 -0.62515 -0.62510 -0.36705 -0.36704 1.01202 1.01183 -1.59357 -1.59354 0.32663 48.73450 -4.50688 3.01532 3.06090 17.65875 -4.42332 3.07953 3.07968 17.94914 -4.50714 3.06065 3.01558 17.65858 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 -0.030042 -0.030031 0.099845 -0.002167 0.099835 -0.002167 -0.000849 -0.000850 0.177274 -0.004134 0.011218 0.011217 -0.000682 -0.000682 0.135874 0.135877 -0.002231 -0.002230 -0.082133 0.634568 -0.007316 -0.004103 -0.004065 0.000063 -0.000228 -0.003523 -0.003525 0.003486 -0.007324 -0.004066 -0.004101 0.000059 0.016619 0.016615 -0.044202 0.000337 -0.044198 0.000337 0.002110 0.002110 -0.084388 0.009605 -0.003130 -0.003129 0.000994 0.000994 -0.058948 -0.058953 -0.004376 -0.004376 0.038239 -0.297096 -0.000706 0.004111 -0.005859 -0.001753 0.008327 0.007206 0.007168 0.001789 -0.000632 -0.005844 0.004163 -0.001719 0.013422 0.013417 -0.055643 0.001829 -0.055638 0.001830 -0.001261 -0.001260 -0.092885 -0.005471 -0.008088 -0.008089 -0.000312 -0.000312 -0.076926 -0.076924 0.006607 0.006606 0.043893 -0.337471 0.008022 -0.000008 0.009925 0.001689 -0.008099 -0.003683 -0.003643 -0.005275 0.007956 0.009910 -0.000062 0.001661 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 -0.011207 -0.011209 -0.039193 0.000264 -0.039189 0.000264 0.000582 0.000582 0.040688 0.023769 0.006074 0.006076 -0.000536 -0.000537 0.056098 0.056086 -0.000051 -0.000052 -0.027052 0.197971 0.004085 -0.000806 -0.000123 0.003226 -0.012889 -0.002785 -0.002775 -0.005365 0.004100 -0.000123 -0.000816 0.003235 0.011289 -0.011291 -0.001354 0.000217 0.001356 -0.000217 -0.002110 0.002110 0.000001 -0.000001 -0.001159 0.001156 -0.000602 0.000603 0.001197 -0.001252 -0.001125 0.001126 0.000001 -0.000033 -0.006572 0.001497 -0.000389 -0.003710 0.000025 -0.001918 0.001928 0.000012 0.006548 0.000380 -0.001498 0.003698 0.000567 -0.000566 -0.002268 -0.002504 0.002268 0.002504 -0.008459 0.008459 0.000000 -0.000002 0.000023 -0.000024 0.001875 -0.001875 -0.001384 0.001369 0.002266 -0.002265 0.000000 -0.000006 -0.010917 -0.007687 -0.002212 -0.004858 -0.000032 0.005438 -0.005477 -0.000014 0.010949 0.002265 0.007673 0.004871 0.9521 0.2086 -0.2237 0.1072 0.4575 0.8827 -0.2864 0.8644 -0.4132 -0.0351 0.0151 0.0201 -4.717 2.025 2.692 -1.683 0.722 0.961 -1.573 0.675 0.898 1 C 13 0.952 0.2086 0.2238 -0.1072 -0.4577 0.8826 -0.2866 0.8643 0.4134 -0.0351 0.0151 0.0201 -4.716 2.024 2.692 -1.683 0.722 0.961 -1.573 0.675 0.898 2 C 13 0.1516 0.581 0.7997 0.1945 0.7757 -0.6004 0.9691 -0.2465 -0.0046 -0.0575 -0.0523 0.1098 -7.722 -7.015 14.737 -2.756 -2.503 5.259 -2.576 -2.34 4.916 3 C 13 0.9171 -0.3181 -0.2402 0.3986 0.736 0.5471 0.0028 -0.5976 0.8018 -0.0023 -0.0014 0.0037 -1.235 -0.737 1.972 -0.441 -0.263 0.704 -0.412 -0.246 0.658 4 H 1 -0.1516 -0.581 0.7997 0.1945 0.7757 0.6004 0.9691 -0.2465 0.0046 -0.0575 -0.0523 0.1098 -7.722 -7.014 14.736 -2.755 -2.503 5.258 -2.576 -2.34 4.915 5 C 13 0.9172 -0.318 0.2402 0.3985 0.7361 -0.547 -0.0028 0.5974 0.8019 -0.0023 -0.0014 0.0037 -1.235 -0.737 1.972 -0.441 -0.263 0.704 -0.412 -0.246 0.658 6 H 1 0.1685 0.6118 0.7729 0.9702 -0.2412 -0.0205 0.1739 0.7533 -0.6342 -0.0084 -9.0E-4 0.0094 -4.491 -0.507 4.997 -1.602 -0.181 1.783 -1.498 -0.169 1.667 7 H 1 -0.1685 -0.6118 0.7729 0.9702 -0.2412 0.0205 0.1739 0.7533 0.6342 -0.0084 -9.0E-4 0.0094 -4.49 -0.507 4.997 -1.602 -0.181 1.783 -1.498 -0.169 1.667 8 H 1 0.0 -1.0E-4 1.0 -0.1502 0.9887 1.0E-4 0.9887 0.1502 0.0 -0.0929 -0.0906 0.1835 -15.903 -15.507 31.41 -5.675 -5.533 11.208 -5.305 -5.173 10.477 9 B 11 0.7993 -0.601 -0.0 1.0E-4 0.0 1.0 0.601 0.7993 -1.0E-4 -0.022 -0.0055 0.0275 -2.953 -0.734 3.687 -1.054 -0.262 1.316 -0.985 -0.245 1.23 10 C 13 0.0965 -0.1199 0.9881 -0.3326 0.9318 0.1455 0.9381 0.3426 -0.05 -0.0082 -0.0053 0.0135 -1.101 -0.71 1.811 -0.393 -0.254 0.646 -0.367 -0.237 0.604 11 C 13 -0.0963 0.12 0.9881 -0.3327 0.9317 -0.1456 0.9381 0.3427 0.0499 -0.0082 -0.0053 0.0135 -1.101 -0.71 1.811 -0.393 -0.254 0.646 -0.367 -0.237 0.604 12 C 13 0.208 -0.5329 0.8202 0.9485 0.3148 -0.036 -0.239 0.7855 0.5709 -0.0017 -8.0E-4 0.0025 -0.898 -0.447 1.344 -0.32 -0.159 0.48 -0.299 -0.149 0.448 13 H 1 -0.2081 0.5329 0.8202 0.9484 0.3149 0.036 -0.2391 0.7854 -0.5709 -0.0017 -8.0E-4 0.0025 -0.898 -0.447 1.344 -0.32 -0.159 0.48 -0.299 -0.149 0.448 14 H 1 -0.1078 0.3908 0.9142 -0.2347 0.8835 -0.4053 0.9661 0.2583 0.0035 -0.0777 -0.0732 0.1509 -2.995 -2.824 5.819 -1.069 -1.008 2.076 -0.999 -0.942 1.941 15 N 14 0.108 -0.3907 0.9142 -0.2346 0.8836 0.4053 0.9661 0.2582 -0.0038 -0.0777 -0.0732 0.1509 -2.995 -2.824 5.819 -1.069 -1.008 2.076 -0.999 -0.942 1.941 16 N 14 -0.0671 0.9775 -0.2002 0.9908 0.0889 0.1019 -0.1174 0.1915 0.9744 -0.0048 -0.0024 0.0072 -2.581 -1.254 3.835 -0.921 -0.448 1.368 -0.861 -0.418 1.279 17 H 1 -0.0671 0.9775 0.2001 0.9908 0.0889 -0.1021 0.1176 -0.1914 0.9744 -0.0048 -0.0024 0.0072 -2.581 -1.254 3.835 -0.921 -0.447 1.368 -0.861 -0.418 1.279 18 H 1 0.9778 0.2096 -0.0 1.0E-4 -5.0E-4 1.0 -0.2096 0.9778 5.0E-4 -0.0879 0.0439 0.044 -9.452 4.718 4.734 -3.373 1.684 1.689 -3.153 1.574 1.579 19 I 127 0.0018 -0.0088 1.0 -0.1996 0.9798 0.009 0.9799 0.1996 -0.0 -0.3375 -0.3374 0.6749 -45.285 -45.278 90.564 -16.159 -16.156 32.315 -15.106 -15.103 30.209 20 C 13 0.9415 -0.0193 0.3364 -0.164 0.8459 0.5075 -0.2943 -0.533 0.7932 -0.0097 -0.008 0.0178 -1.308 -1.08 2.388 -0.467 -0.385 0.852 -0.436 -0.36 0.797 21 C 13 -0.3428 0.5455 0.7648 0.9332 0.2915 0.2104 -0.1082 0.7858 -0.6089 -0.0062 -0.004 0.0102 -3.287 -2.143 5.431 -1.173 -0.765 1.938 -1.097 -0.715 1.812 22 H 1 0.0829 0.987 0.1376 0.9962 -0.0856 0.0141 -0.0257 -0.1359 0.9904 -0.0062 -0.0041 0.0102 -3.296 -2.166 5.463 -1.176 -0.773 1.949 -1.1 -0.723 1.822 23 H 1 -0.1605 0.8473 0.5062 0.8387 -0.1534 0.5226 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-861.5167526 S2=0.811571 S2-1=0. S2A=0.750867 RMSD=2.781e-09 Dipole=-0.8164396,1.1570277,2.3492556 Quadrupole=-2.3948985,-0.3900373,2.7849358,-6.2423519,-10.0492269,-0.9783197 PG=C01 [X(C11H17B1I1N2)] 0 -2.2794244579 0.0374504164 -1.9161001253 0 -1.8905897616 -2.1162221632 -0.7202047159 0 -2.486954304 -1.0342563296 -2.7193282804 0 -2.3827850256 1.0670115283 -2.2707762607 0 -2.2565131591 -2.3106003634 -2.0105985163 0 -1.6586265662 -2.9438259608 -0.0436393156 0 -2.7726323375 -0.994106466 -3.7752859426 0 -2.3595823726 -3.2818068277 -2.5049722309 0 -1.8495893858 -0.5502504122 -0.5138209273 0 -2.2004378461 0.1395756985 0.8425824911 0 -2.7036686732 1.6963610465 2.3938856114 0 -2.4920764792 0.5235513423 3.0450528346 0 -2.9645817652 2.6795414195 2.7713259755 0 -2.5321352489 0.2825667677 4.1021726558 0 -2.1998309888 -0.4115596691 2.0744964112 0 -2.5322473097 1.430938242 1.0515053026 0 -1.9568070829 -1.3821859283 2.2271376039 0 -2.5850026133 2.0999481538 0.2937996032 0 0.7405619376 0.0173064023 -0.3338635865 0 3.2169663453 0.5508278922 -0.1780402121 0 3.665863156 -0.1326587907 1.0899747495 0 3.1393613189 0.2580227286 1.9735620671 0 3.5076159604 -1.2203351065 1.0454263335 0 4.7495169369 0.041873419 1.2422018266 0 3.7947942098 -0.0422124228 -1.4392796066 0 3.6367424148 -1.1295623276 -1.4896280695 0 3.358447968 0.4110164699 -2.3415168349 0 4.8875066906 0.1397286944 -1.4672167155 0 3.2702314829 2.0576314058 -0.1212422134 0 2.8327899914 2.5157271284 -1.0206096114 0 2.7429497731 2.4525531767 0.7599923613 0 4.3254381919 2.3896438356 -0.0560846625