Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 16-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 53 54 235 (5D, 7F) def2SVP 66 66 C1[X(C8H13BIS)] C1[X(C8H13BIS)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 265.86607000000004 0 2 AuxInfo=1/0/N:13,12,14,11,15,16,24;1,6,10,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;4.3/rA:24nCHHHS3CHHHBC3C3C3C3C3C3HHHHHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s10;s10;s16;/rC:2.9838,1.8766,.2502;3.2933,2.0662,-.7863;1.8974,2.0044,.3418;3.5045,2.5417,.9509;3.3369,.1618,.6874;5.1226,.114,.3742;5.4457,-.9217,.5377;5.3268,.4079,-.6641;5.6351,.7794,1.0822;2.5893,-.86,-.7555;-2.6383,-.1654,1.2286;-3.9801,.0821,1.5274;-4.8561,.5051,.5278;-4.3899,.6811,-.775;-3.0494,.4359,-1.0816;-2.1853,.0136,-.0754;-1.9539,-.4981,2.0131;-4.3419,-.0582,2.5492;-5.905,.6972,.7644;-5.0736,1.0109,-1.5614;-2.6865,.573,-2.1035;2.7635,-2.0306,-.5188;2.8475,-.3495,-1.822;.0157,-.4831,-.381; /usr/local/CompChem/Gaussian/g16/g16 Output=SMe2_BH2_PhI_TS_3.log chk=SMe2_BH2_PhI_TS_3.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 12 1 1 1 32 12 1 1 1 11 12 12 12 12 12 12 1 1 1 1 1 1 1 127 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 1 1 1 0 0 1 1 1 3 0 0 0 0 0 0 1 1 1 1 1 1 1 5 -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 1 1 1 1 5 5 6 6 6 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 5 6 10 7 8 9 22 23 24 12 16 17 13 18 14 19 15 20 16 21 24 1.0982 1.0977 1.0975 1.8046 1.8136 1.9196 1.0972 1.0983 1.0985 1.2069 1.2102 2.6278 1.3968 1.3919 1.093 1.3948 1.093 1.3948 1.0923 1.3968 1.093 1.3919 1.093 2.277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 22 22 23 12 12 16 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 22 23 24 23 24 24 16 17 17 13 18 18 14 19 19 15 20 20 16 21 21 15 24 24 109.7321 111.3679 109.7271 110.2292 106.4983 109.1634 100.1295 104.3319 103.8648 106.8044 109.8327 109.3983 109.7944 109.7759 111.1364 108.2204 110.7773 101.4166 123.4467 104.6276 105.9018 119.3556 120.1239 120.5204 120.2455 119.6882 120.0662 119.8495 120.0764 120.074 120.24 120.0663 119.6936 119.3618 120.118 120.5201 120.9475 114.3438 124.6954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 10 10 24 24 16 16 3 3 -1 -2 176.0189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0316 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 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 22 22 23 23 16 16 17 17 12 12 17 17 11 11 18 18 12 12 19 19 13 13 20 20 14 14 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 16 16 16 16 16 16 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 10 6 10 6 10 7 8 9 7 8 9 22 23 24 22 23 24 11 15 11 15 11 15 13 18 13 18 15 24 15 24 14 19 14 19 15 20 15 20 16 21 16 21 11 24 11 24 57.6904 -49.5807 176.3941 69.1231 -64.6125 -171.8835 -175.8457 -56.8347 65.4005 -68.2017 50.8094 173.0445 -178.6054 43.1918 -68.8683 76.9152 -61.2876 -173.3477 -48.9192 129.8629 63.8181 -117.3998 -163.8326 14.9495 -0.0315 179.9022 -179.916 0.0177 0.0622 -178.6725 179.9463 1.2115 0.0152 179.9576 -179.9182 0.0242 -0.0288 179.9033 -179.9712 -0.0391 0.0585 179.906 -179.8739 -0.0263 -0.0756 178.5223 -179.9225 -1.3247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 247 A 235 A 420 247 781.4986698485 24 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 82 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01675 0.00071 0.00150 0.00278 0.00492 0.00812 0.01746 0.01792 0.01961 0.02185 0.02400 0.02465 0.02591 0.02705 0.02925 0.02977 0.03038 0.03137 0.03547 0.04347 0.05375 0.05420 0.05580 0.05689 0.06002 0.06498 0.08328 0.09183 0.10667 0.10947 0.10985 0.11351 0.11575 0.11617 0.11909 0.12190 0.12410 0.13362 0.13854 0.14537 0.15423 0.18118 0.18663 0.19043 0.19539 0.22544 0.23640 0.23927 0.24200 0.28650 0.35048 0.35104 0.35146 0.35329 0.35469 0.35553 0.36024 0.36153 0.36227 0.36260 0.36500 0.42644 0.42972 0.48590 0.49108 0.52558 1.583570254e-11 0.00000000e+00 Linear search 1 2 0.00058613 0.00000014 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.07524 2.07409 2.07392 3.40995 3.42705 3.62749 2.07341 2.07545 2.07580 2.28076 2.28709 4.96411 2.63965 2.63023 2.06544 2.63593 2.06543 2.63592 2.06412 2.63965 2.06543 2.63029 2.06550 4.29671 1.91492 1.94395 1.91537 1.92437 1.85845 1.90481 1.74771 1.82149 1.81303 1.86413 1.91693 1.90933 1.91631 1.91593 1.93969 1.88876 1.93362 1.76966 2.15448 1.82603 1.84863 2.08305 2.09667 2.10347 2.09869 2.08894 2.09555 2.09174 2.09573 2.09571 2.09865 2.09556 2.08898 2.08308 2.09648 2.10362 2.11116 2.08658 2.08544 3.07464 3.15415 1.00776 -0.86493 3.07918 1.20650 -1.12698 -2.99967 -3.06993 -0.99274 1.14063 -1.19050 0.88669 3.02007 -3.11523 0.75583 -1.20020 1.34406 -1.06807 -3.02410 -1.11857 1.97986 0.84098 -2.34378 -3.12680 -0.02838 -0.00020 3.14011 -3.13950 0.00080 0.00028 3.13990 3.13957 -0.00400 0.00045 3.14087 -3.13985 0.00057 -0.00077 3.13981 -3.14120 -0.00061 0.00085 3.14012 -3.13974 -0.00048 -0.00060 -3.14022 -3.13986 0.00371 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00004 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00003 -0.00002 -0.00000 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00007 0.00007 0.00007 -0.00001 -0.00026 -0.00029 -0.00027 -0.00029 -0.00028 -0.00030 -0.00018 -0.00018 -0.00017 -0.00014 -0.00013 -0.00013 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00091 -0.00083 -0.00091 -0.00083 -0.00098 -0.00089 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00006 0.00004 0.00008 -0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00007 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00004 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00003 -0.00002 -0.00000 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00007 0.00007 0.00007 -0.00001 -0.00026 -0.00029 -0.00027 -0.00029 -0.00028 -0.00030 -0.00018 -0.00018 -0.00017 -0.00014 -0.00013 -0.00013 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00091 -0.00083 -0.00091 -0.00083 -0.00098 -0.00089 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00006 0.00004 0.00008 -0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00007 -0.00000 -0.00005 2.07524 2.07408 2.07392 3.40994 3.42706 3.62746 2.07341 2.07545 2.07580 2.28076 2.28709 4.96417 2.63965 2.63022 2.06544 2.63593 2.06543 2.63592 2.06412 2.63966 2.06543 2.63029 2.06550 4.29673 1.91491 1.94396 1.91538 1.92436 1.85844 1.90480 1.74772 1.82153 1.81304 1.86412 1.91694 1.90932 1.91631 1.91592 1.93969 1.88875 1.93368 1.76969 2.15446 1.82602 1.84858 2.08305 2.09667 2.10346 2.09869 2.08895 2.09555 2.09174 2.09573 2.09571 2.09865 2.09555 2.08898 2.08308 2.09647 2.10363 2.11116 2.08652 2.08551 3.07471 3.15414 1.00749 -0.86521 3.07892 1.20621 -1.12726 -2.99996 -3.07012 -0.99291 1.14046 -1.19064 0.88657 3.01994 -3.11521 0.75583 -1.20018 1.34406 -1.06809 -3.02410 -1.11948 1.97903 0.84006 -2.34461 -3.12778 -0.02927 -0.00019 3.14009 -3.13951 0.00077 0.00030 3.13996 3.13961 -0.00391 0.00043 3.14086 -3.13985 0.00058 -0.00076 3.13980 -3.14119 -0.00063 0.00086 3.14010 -3.13971 -0.00047 -0.00063 -3.14029 -3.13986 0.00366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001955 0.000586 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.230970e-09 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 1 1 1 1 5 5 6 6 6 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 5 6 10 7 8 9 22 23 24 12 16 17 13 18 14 19 15 20 16 21 24 1.0982 1.0976 1.0975 1.8045 1.8135 1.9196 1.0972 1.0983 1.0985 1.2069 1.2103 2.6269 1.3968 1.3919 1.093 1.3949 1.093 1.3949 1.0923 1.3968 1.093 1.3919 1.093 2.2737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 22 22 23 12 12 16 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 22 23 24 23 24 24 16 17 17 13 18 18 14 19 19 15 20 20 16 21 21 15 24 24 109.7166 111.3804 109.7427 110.2582 106.4814 109.1374 100.1363 104.3635 103.879 106.8065 109.8322 109.3965 109.7964 109.7745 111.136 108.2182 110.7885 101.3942 123.4424 104.6238 105.9186 119.3497 120.1301 120.52 120.2464 119.6877 120.0659 119.848 120.0766 120.0754 120.2437 120.0665 119.6898 119.3516 120.1194 120.5288 120.9606 119.5523 119.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 10 24 16 3 -1 176.1638 -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 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 22 22 23 23 16 16 17 17 12 12 17 17 11 11 18 18 12 12 19 19 13 13 20 20 14 14 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 16 16 16 16 16 16 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 10 6 10 6 10 7 8 9 7 8 9 22 23 24 22 23 24 11 15 11 15 11 15 13 18 13 18 15 24 15 24 14 19 14 19 15 20 15 20 16 21 16 21 11 24 11 57.7401 -49.5566 176.4241 69.1274 -64.5715 -171.8682 -175.8941 -56.8797 65.3535 -68.2106 50.8038 173.037 -178.4894 43.3056 -68.7667 77.0091 -61.1959 -173.2682 -64.0891 113.4376 48.1844 -134.2889 -179.1527 -1.626 -0.0114 179.9148 -179.8801 0.0461 0.016 179.9029 179.8841 -0.2289 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AuxInfo=1/0/N:13,12,14,11,15,16,24;1,6,10,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;4.3/rA:24nCHHHS3CHHHBC3C3C3C3C3C3HHHHHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s10;s10;s16;/rC:-2.9767,1.8149,.5476;-3.2864,1.5614,1.5702;-1.8901,1.966,.5164;-3.4955,2.7105,.1828;-3.3334,.4335,-.5573;-5.1196,.2659,-.2924;-5.4451,-.6091,-.8688;-5.3246,.1056,.7746;-5.6293,1.1656,-.6629;-2.5901,-1.0946,.3356;2.7736,.042,-1.272;4.1204,.3989,-1.3715;4.8579,.6861,-.2229;4.2477,.6159,1.0295;2.9013,.2601,1.1372;2.1763,-.0241,-.0165;2.198,-.1845,-2.1731;4.5953,.4512,-2.3545;5.9111,.9643,-.3039;4.8227,.8386,1.9319;2.4256,.2044,2.1196;-2.7651,-2.0625,-.3639;-2.8498,-1.07,1.5174;-.0164,-.6012,.1532; 1.9803083 0.2360372 0.2330465 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= 242 242 242 242 242 MxSgAt= 24 MxSgA2= 24. 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= 242 242 242 242 242 MxSgAt= 24 MxSgA2= 24. 1 0.7766 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7237 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1557441103. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 2.59D-14 1.33D-09 XBig12= 1.43D-01 9.42D-02. AX will form 69 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 69 vectors produced by pass 1 Test12= 2.59D-14 1.33D-09 XBig12= 1.87D-02 2.90D-02. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 69 vectors produced by pass 2 Test12= 2.59D-14 1.33D-09 XBig12= 4.46D-04 4.65D-03. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 69 vectors produced by pass 3 Test12= 2.59D-14 1.33D-09 XBig12= 6.09D-06 5.25D-04. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 69 vectors produced by pass 4 Test12= 2.59D-14 1.33D-09 XBig12= 1.20D-07 7.76D-05. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 69 vectors produced by pass 5 Test12= 2.59D-14 1.33D-09 XBig12= 1.42D-09 6.53D-06. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 69 vectors produced by pass 6 Test12= 2.59D-14 1.33D-09 XBig12= 1.22D-11 3.38D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 41 vectors produced by pass 7 Test12= 2.59D-14 1.33D-09 XBig12= 1.04D-13 2.65D-08. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 8 vectors produced by pass 8 Test12= 2.59D-14 1.33D-09 XBig12= 8.39D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 532 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 245.907 15.926 145.470 14.183 -18.067 138.684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C H H H S C H H H B C C C C C C H H H H H H H I 13 1 1 1 33 13 1 1 1 11 13 13 13 13 13 13 1 1 1 1 1 1 1 127 0.00300 -0.00020 -0.00015 -0.00014 0.01756 0.05799 -0.00025 -0.00045 0.00262 0.15181 -0.00677 0.02054 -0.00527 0.02244 -0.00250 0.35020 0.00298 0.00085 0.00041 0.00084 0.00336 -0.00542 -0.00409 0.00056 3.37360 -0.87241 -0.68111 -0.64680 6.03288 65.19571 -1.13734 -2.02933 11.73025 217.75426 -7.61275 23.09644 -5.92866 25.22751 -2.81340 393.68664 13.33468 3.79207 1.81298 3.76714 15.03041 -24.22032 -18.26404 0.50380 1.20378 -0.31130 -0.24304 -0.23079 2.15268 23.26345 -0.40583 -0.72412 4.18565 77.70013 -2.71642 8.24138 -2.11549 9.00180 -1.00389 140.47718 4.75815 1.35311 0.64692 1.34421 5.36322 -8.64241 -6.51706 0.17977 1.12531 -0.29100 -0.22719 -0.21575 2.01235 21.74695 -0.37937 -0.67691 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H 1 -0.0147 -0.1706 0.9852 -0.2531 0.9539 0.1614 0.9673 0.247 0.0572 -0.1485 -0.1467 0.2952 -25.418 -25.119 50.537 -9.07 -8.963 18.033 -8.478 -8.379 16.857 10 B 11 -0.2326 0.6492 0.7242 0.8849 -0.1676 0.4345 0.4035 0.7419 -0.5355 -0.0479 -0.0022 0.0501 -6.422 -0.298 6.72 -2.291 -0.106 2.398 -2.142 -0.1 2.242 11 C 13 0.27 -0.6556 0.7052 -0.175 0.6868 0.7054 0.9468 0.3138 -0.0707 -0.0169 0.0043 0.0126 -2.266 0.579 1.687 -0.808 0.207 0.602 -0.756 0.193 0.563 12 C 13 -0.2234 0.6672 0.7106 0.1768 -0.6892 0.7027 0.9585 0.2826 0.036 -0.0284 0.011 0.0174 -3.811 1.481 2.33 -1.36 0.529 0.831 -1.271 0.494 0.777 13 C 13 -0.0868 0.7145 -0.6942 -0.2138 0.6672 0.7135 0.973 0.2104 0.0949 -0.0178 0.0037 0.014 -2.384 0.503 1.882 -0.851 0.179 0.671 -0.795 0.168 0.628 14 C 13 -0.2444 0.674 0.6971 0.6552 0.6448 -0.3937 0.7148 -0.3605 0.5992 -0.0488 -0.0026 0.0513 -6.543 -0.343 6.886 -2.335 -0.123 2.457 -2.183 -0.115 2.297 15 C 13 0.1726 -0.6907 0.7022 -0.2225 0.6672 0.7109 0.9595 0.2789 0.0385 -0.2495 -0.1718 0.4212 -33.474 -23.052 56.526 -11.944 -8.225 20.17 -11.166 -7.689 18.855 16 C 13 -0.1204 0.6665 0.7358 0.9744 -0.0623 0.2159 0.1897 0.7429 -0.6419 -0.0054 -0.0037 0.0091 -2.881 -1.976 4.857 -1.028 -0.705 1.733 -0.961 -0.659 1.62 17 H 1 0.6728 6.0E-4 0.7398 -0.5114 0.7229 0.4646 0.5346 0.6909 -0.4867 -0.0022 -0.0021 0.0043 -1.147 -1.127 2.275 -0.409 -0.402 0.812 -0.383 -0.376 0.759 18 H 1 -0.2475 0.6597 0.7096 0.9522 0.3009 0.0524 0.179 -0.6887 0.7026 -0.0012 4.0E-4 8.0E-4 -0.663 0.21 0.453 -0.237 0.075 0.162 -0.221 0.07 0.151 19 H 1 0.6031 0.5767 -0.5511 -0.1357 0.755 0.6415 0.7861 -0.3121 0.5335 -0.0022 -0.0022 0.0044 -1.191 -1.173 2.364 -0.425 -0.419 0.844 -0.397 -0.391 0.789 20 H 1 -0.1173 0.7245 0.6792 0.8655 0.41 -0.2879 0.4871 -0.5541 0.6751 -0.0055 -0.0042 0.0097 -2.938 -2.232 5.17 -1.049 -0.796 1.845 -0.98 -0.744 1.725 21 H 1 -0.1634 0.9225 -0.3498 0.9267 0.0219 -0.3751 0.3383 0.3854 0.8585 -0.0262 -0.0011 0.0273 -13.996 -0.596 14.592 -4.994 -0.213 5.207 -4.669 -0.199 4.867 22 H 1 -0.2219 0.8217 0.525 0.9063 -0.0249 0.422 -0.3598 -0.5694 0.7392 -0.0257 -0.0014 0.0271 -13.708 -0.74 14.448 -4.891 -0.264 5.155 -4.572 -0.247 4.819 23 H 1 -2.14328331e+00 1.26768548e+00 7.37877857e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 1 1 1 16 6 1 1 1 5 6 6 6 6 6 6 1 1 1 1 1 1 1 53 -0.000064851 0.000034676 0.000059346 -0.000056959 0.000000159 -0.000006059 0.000040218 -0.000044610 -0.000089244 0.000048449 -0.000049938 0.000022947 -0.000002701 0.000063976 -0.000041253 0.000096213 0.000004841 0.000031867 0.000006539 0.000002464 0.000012320 -0.000024561 0.000001839 -0.000000686 0.000005996 -0.000001155 -0.000007192 -0.000542670 0.000111157 0.000243333 -0.004266117 0.001168581 0.000483499 0.000132003 0.000134214 0.000448397 -0.000052941 0.000013272 -0.000141587 0.000056988 0.000079840 0.000527367 0.003776711 -0.000483942 -0.001424600 0.000289752 -0.002169376 0.005339244 -0.000379239 -0.000107114 0.000011579 -0.000117395 0.000013646 0.000034648 -0.000018208 -0.000030838 -0.000041487 0.000134852 -0.000004291 -0.000025261 0.000079093 -0.000109881 -0.000094966 -0.000038419 -0.000040434 0.000046101 0.000026848 -0.000113903 0.000117311 0.000870398 0.001526817 -0.005505624 0.005505624 0.001203217 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7771 0.7762 0.7720 0.7753 0.7767 0.7772 0.7757 0.7760 0.7768 0.7759 0.7764 0.7760 0.7761 0.7756 0.7760 0.7761 0.7760 0.7760 0.7760 0.7761 0.7761 0.7761 0.7757 0.7760 0.7761 0.7762 0.7761 0.7761 0.7761 0.7760 0.7761 0.7761 0.7760 0.7760 0.7761 0.7761 0.7760 0.7760 0.7760 0.7761 0.7761 0.7761 0.7761 0.7760 0.7760 0.7761 0.7760 0.7760 0.7762 0.7763 0.7758 0.7760 0.7759 0.7760 0.7760 0.7764 0.7760 0.7761 0.7760 0.7760 0.7760 0.7762 0.7761 0.7760 0.7760 0.7761 0.7760 0.7760 0.7761 0.7761 0.7760 0.7760 0.7760 0.7760 0.7761 0.7760 0.7760 0.7760 0.7760 0.7760 open 1 1 1 -1032.94012963516 -1032.94013104545 -0.000001410291 -1032.94013115021 -0.000000104753 -1032.94013115442 -0.000000004212 -1032.94013115585 -0.000000001435 -1032.94013115600 -0.000000000148 -1032.94013115604 -0.000000000042 -1032.94013115607 -0.000000000023 -1032.94013115606 0.000000000005 -1032.94013116 9 0.7760 8.437026011554e+02 -3.918477189435e+03 1.260290069237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572735728 LenY= 1572674278 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. 0.7760 (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 C H H H S C H H H B C C C C C C H H H H H H H I 13 1 1 1 33 13 1 1 1 11 13 13 13 13 13 13 1 1 1 1 1 1 1 127 0.00299 -0.00019 -0.00014 -0.00013 0.01342 0.05671 -0.00024 -0.00043 0.00260 0.15281 -0.00489 0.02107 -0.00519 0.02140 -0.00412 0.34645 0.00312 0.00083 0.00040 0.00084 0.00315 -0.00569 -0.00361 0.00056 3.36629 -0.85049 -0.64702 -0.58965 4.60926 63.75646 -1.07385 -1.90510 11.64382 219.18046 -5.49418 23.68255 -5.83366 24.05291 -4.63182 389.47605 13.93427 3.70719 1.77899 3.75576 14.09271 -25.44336 -16.13101 0.50463 1.20118 -0.30348 -0.23087 -0.21040 1.64470 22.74989 -0.38318 -0.67979 4.15480 78.20904 -1.96046 8.45052 -2.08160 8.58268 -1.65275 138.97474 4.97209 1.32282 0.63479 1.34015 5.02863 -9.07882 -5.75594 0.18006 1.12287 -0.28369 -0.21582 -0.19668 1.53748 21.26687 -0.35820 -0.63547 3.88396 73.11073 -1.83266 7.89965 -1.94590 8.02319 -1.54501 129.91523 4.64797 1.23658 0.59341 1.25279 4.70082 -8.48699 -5.38072 0.16833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.003173 -0.001232 -0.001477 -0.000611 -0.054852 0.047133 0.004046 0.003337 0.001322 0.271655 0.008135 0.011918 0.014011 0.012784 0.013189 0.375508 -0.002751 0.000381 0.000269 0.001036 -0.001969 0.001511 0.001331 -0.061021 0.006427 0.002640 0.005407 0.002494 0.033681 -0.023433 -0.001003 -0.003856 0.001702 -0.125193 -0.043163 0.004106 -0.024661 0.004261 -0.040294 -0.133039 -0.005382 -0.002063 -0.001082 -0.001788 -0.004959 0.009289 -0.024909 0.029274 -0.003254 -0.001408 -0.003930 -0.001883 0.021171 -0.023700 -0.003043 0.000520 -0.003023 -0.146462 0.035028 -0.016025 0.010651 -0.017045 0.027105 -0.242468 0.008133 0.001682 0.000813 0.000751 0.006928 -0.010800 0.023578 0.031746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.001977 -0.002116 0.000032 -0.001228 0.029274 -0.007141 0.001996 -0.002519 -0.003359 0.099101 0.015104 0.001532 0.011278 0.002159 0.020321 0.142735 0.000216 0.000417 0.000453 0.001065 0.001071 0.010179 0.005701 -0.014613 -0.000027 -0.001115 -0.000068 0.000153 -0.010629 -0.001960 0.004328 -0.004052 0.001251 -0.039172 -0.023524 -0.004443 -0.001191 0.001022 0.022925 -0.045302 -0.003702 -0.003115 -0.000013 0.003055 0.004599 0.001806 -0.009495 0.004830 0.003532 0.003227 0.000842 -0.000081 0.050422 0.000470 0.001809 -0.000821 -0.002554 -0.009868 -0.002614 -0.002754 0.002606 -0.001236 0.014136 -0.017675 -0.000039 -0.000531 0.000148 0.001030 0.002279 0.022947 -0.000204 0.000816 -0.4319 -0.342 0.8346 0.8861 0.0119 0.4634 -0.1685 0.9396 0.2979 -0.0047 -0.0032 0.0079 -0.629 -0.431 1.06 -0.224 -0.154 0.378 -0.21 -0.144 0.354 1 C 13 -0.0405 -0.4948 0.8681 0.9382 0.28 0.2034 -0.3437 0.8227 0.4529 -0.0032 -0.0021 0.0053 -1.705 -1.123 2.828 -0.608 -0.401 1.009 -0.569 -0.375 0.943 2 H 1 0.0279 -0.0892 0.9956 0.9996 -0.0011 -0.0281 0.0036 0.996 0.0891 -0.004 -0.0015 0.0055 -2.138 -0.787 2.925 -0.763 -0.281 1.044 -0.713 -0.263 0.976 3 H 1 -0.1363 -0.0198 0.9905 0.9345 0.3294 0.1352 -0.329 0.944 -0.0264 -0.0019 -0.001 0.0029 -1.015 -0.545 1.56 -0.362 -0.195 0.557 -0.339 -0.182 0.52 4 H 1 0.8674 -0.3891 0.3102 -0.4839 -0.5143 0.708 0.1159 0.7643 0.6344 -0.0718 -0.0082 0.08 -2.943 -0.336 3.279 -1.05 -0.12 1.17 -0.982 -0.112 1.094 5 S 33 0.0762 0.8872 -0.4551 0.0701 0.4505 0.89 0.9946 -0.0998 -0.0279 -0.0243 -0.0236 0.0479 -3.259 -3.169 6.428 -1.163 -1.131 2.294 -1.087 -1.057 2.144 6 C 13 -0.3756 -0.2078 0.9032 -0.3687 0.9276 0.0601 0.8503 0.3105 0.425 -0.0053 -0.0017 0.0069 -2.806 -0.896 3.702 -1.001 -0.32 1.321 -0.936 -0.299 1.235 7 H 1 0.4129 0.8232 0.3897 0.3833 -0.5452 0.7455 0.8262 -0.1585 -0.5406 -0.0055 -0.001 0.0065 -2.939 -0.514 3.453 -1.049 -0.183 1.232 -0.98 -0.171 1.152 8 H 1 0.0547 0.4255 0.9033 0.774 0.5534 -0.3076 -0.6308 0.716 -0.2991 -0.0042 -0.0016 0.0057 -2.215 -0.841 3.056 -0.79 -0.3 1.09 -0.739 -0.281 1.019 9 H 1 0.0083 0.3368 0.9416 -0.2458 0.9134 -0.3245 0.9693 0.2287 -0.0904 -0.1503 -0.1484 0.2987 -25.74 -25.4 51.14 -9.185 -9.063 18.248 -8.586 -8.473 17.059 10 B 11 -0.2814 0.9583 -0.0499 0.8073 0.2646 0.5275 -0.5187 -0.1082 0.8481 -0.0475 -0.0023 0.0497 -6.369 -0.307 6.676 -2.273 -0.109 2.382 -2.124 -0.102 2.227 11 C 13 0.1447 0.1176 0.9825 -0.2326 0.9691 -0.0818 0.9618 0.2166 -0.1676 -0.017 0.004 0.013 -2.282 0.533 1.75 -0.814 0.19 0.624 -0.761 0.178 0.584 12 C 13 -0.261 0.9626 -0.0731 0.0532 0.0899 0.9945 0.9639 0.2557 -0.0747 -0.0279 0.0108 0.0171 -3.746 1.452 2.294 -1.337 0.518 0.819 -1.25 0.484 0.765 13 C 13 -0.0385 0.0614 0.9974 -0.2268 0.9715 -0.0686 0.9732 0.2288 0.0235 -0.0172 0.0038 0.0133 -2.303 0.516 1.787 -0.822 0.184 0.638 -0.768 0.172 0.596 14 C 13 -0.2833 0.9545 -0.0935 0.7437 0.157 -0.6498 0.6055 0.2536 0.7543 -0.0477 -0.0025 0.0503 -6.402 -0.342 6.744 -2.285 -0.122 2.407 -2.136 -0.114 2.25 15 C 13 0.0518 0.0898 0.9946 -0.2582 0.9633 -0.0735 0.9647 0.253 -0.0731 -0.2464 -0.1699 0.4164 -33.068 -22.805 55.873 -11.799 -8.137 19.937 -11.03 -7.607 18.637 16 C 13 -0.1236 0.9919 -0.0309 0.9477 0.1272 0.2928 -0.2943 -0.0069 0.9557 -0.0054 -0.0039 0.0093 -2.885 -2.063 4.948 -1.03 -0.736 1.766 -0.962 -0.688 1.65 17 H 1 0.6647 0.4441 0.6008 -0.4063 0.8897 -0.2082 -0.627 -0.1057 0.7718 -0.0022 -0.0021 0.0043 -1.151 -1.136 2.287 -0.411 -0.405 0.816 -0.384 -0.379 0.763 18 H 1 -0.2893 0.9546 -0.0709 0.9559 0.2842 -0.0734 0.0499 0.089 0.9948 -0.0012 4.0E-4 8.0E-4 -0.657 0.216 0.441 -0.234 0.077 0.157 -0.219 0.072 0.147 19 H 1 -0.5611 -0.3962 0.7268 -0.4374 0.8873 0.146 0.7027 0.236 0.6712 -0.0022 -0.0021 0.0043 -1.157 -1.143 2.3 -0.413 -0.408 0.821 -0.386 -0.381 0.767 20 H 1 -0.1263 0.9828 -0.1345 0.914 0.0626 -0.4009 0.3856 0.1736 0.9062 -0.0054 -0.0039 0.0093 -2.886 -2.088 4.973 -1.03 -0.745 1.775 -0.963 -0.696 1.659 21 H 1 0.1533 -0.5646 0.811 0.9264 -0.2035 -0.3167 0.3438 0.7999 0.4919 -0.0264 -0.0013 0.0278 -14.104 -0.716 14.82 -5.033 -0.256 5.288 -4.705 -0.239 4.943 22 H 1 -0.2152 0.9759 -0.0371 0.9106 0.2142 0.3534 -0.3528 -0.0423 0.9347 -0.0262 -0.001 0.0272 -13.957 -0.54 14.497 -4.98 -0.193 5.173 -4.656 -0.18 4.836 23 H 1 PT27901.400S 2025-07-16T13:39:08.000 -89.08980 -10.36258 -10.35696 -10.30960 -10.29423 -10.29418 -10.29233 -10.29225 -10.29161 -8.13874 -6.92784 -6.85715 -6.09220 -6.08970 -6.08443 -4.95000 -4.93533 -4.93467 -1.98359 -1.97943 -1.97888 -1.96640 -1.96640 -0.96573 -0.94074 -0.83960 -0.83121 -0.82784 -0.76100 -0.74751 -0.68224 -0.66740 -0.61587 -0.59141 -0.57353 -0.55885 -0.54506 -0.53540 -0.52887 -0.52263 -0.49717 -0.49413 -0.47187 -0.46594 -0.45189 -0.41907 -0.41831 -0.40044 -0.38589 -0.34450 -0.32115 -0.31152 -0.29455 -0.23258 0.06758 0.07202 0.07310 0.10377 0.11295 0.11933 0.14747 0.16128 0.16497 0.17173 0.17874 0.19240 0.19393 0.20707 0.21622 0.22853 0.24104 0.24280 0.24754 0.25169 0.33797 0.34138 0.35662 0.36728 0.37960 0.38263 0.39534 0.40196 0.41880 0.44956 0.45567 0.46106 0.48852 0.50618 0.50644 0.50963 0.51520 0.51695 0.52797 0.53653 0.55223 0.56934 0.57612 0.57673 0.58159 0.58732 0.60486 0.63618 0.63887 0.65719 0.66315 0.67123 0.67726 0.68347 0.69140 0.70464 0.70772 0.71595 0.72044 0.73489 0.74048 0.74491 0.74681 0.75219 0.75979 0.76118 0.76894 0.77681 0.78385 0.79274 0.79725 0.82374 0.82699 0.82888 0.83408 0.84384 0.85759 0.86655 0.87971 0.92557 0.95367 0.96664 0.98296 1.00300 1.05323 1.09185 1.09816 1.14973 1.16223 1.17192 1.17492 1.22792 1.26880 1.27539 1.33791 1.34277 1.34467 1.36642 1.37107 1.37222 1.39175 1.39834 1.39973 1.47144 1.48518 1.55355 1.56032 1.57002 1.58740 1.60871 1.75979 1.76065 1.77727 1.78077 1.80026 1.80143 1.82952 1.83497 1.84303 1.84647 1.85098 1.85296 1.87650 1.88231 1.88797 1.89240 1.92950 1.95108 1.96070 1.98873 2.00260 2.01446 2.02569 2.02940 2.04398 2.05362 2.07531 2.08064 2.11498 2.14682 2.18620 2.23451 2.23645 2.23959 2.25099 2.26812 2.36927 2.39804 2.40171 2.41938 2.44152 2.44338 2.45887 2.46489 2.47485 2.48317 2.62338 2.62687 2.64847 2.69256 2.70907 2.73072 2.74479 2.77257 2.82147 2.82174 2.92235 2.92877 2.94326 2.95553 2.96565 2.97485 2.98089 3.11658 3.20583 3.29725 3.69453 18.92695 19.01249 19.57805 56.66998 -89.08993 -10.36169 -10.35691 -10.30247 -10.29378 -10.29372 -10.29259 -10.29252 -10.29190 -8.13884 -6.92741 -6.85196 -6.09236 -6.08989 -6.08464 -4.95049 -4.93467 -4.93401 -1.98337 -1.97947 -1.97894 -1.96567 -1.96567 -0.96415 -0.93730 -0.83831 -0.82670 -0.82474 -0.75691 -0.74509 -0.68050 -0.66188 -0.60658 -0.58811 -0.57274 -0.55687 -0.53603 -0.53481 -0.52538 -0.51926 -0.49585 -0.49245 -0.46343 -0.45965 -0.44969 -0.41603 -0.41377 -0.38721 -0.37198 -0.34018 -0.32178 -0.30875 -0.29133 -0.00716 0.07139 0.07532 0.08544 0.10781 0.11457 0.14271 0.15153 0.16143 0.16937 0.17824 0.18318 0.19369 0.19820 0.20788 0.22029 0.23016 0.24307 0.24495 0.25376 0.25635 0.33993 0.34458 0.36378 0.37336 0.38069 0.38422 0.40164 0.40578 0.42062 0.45017 0.45645 0.46118 0.49208 0.50725 0.50898 0.51032 0.51792 0.52282 0.53057 0.53939 0.55769 0.57138 0.57654 0.57773 0.58332 0.58834 0.60818 0.63772 0.64122 0.66085 0.66472 0.67129 0.68026 0.68940 0.69519 0.70727 0.70776 0.71728 0.72322 0.73528 0.74133 0.74696 0.74965 0.75362 0.76247 0.76433 0.77105 0.78050 0.78585 0.79563 0.80182 0.82631 0.83119 0.83301 0.83853 0.84502 0.85811 0.87284 0.88520 0.92782 0.95577 0.96751 0.98426 1.00520 1.05688 1.09706 1.10563 1.15510 1.16445 1.17540 1.17879 1.24628 1.26932 1.28053 1.33834 1.34449 1.35605 1.36717 1.37167 1.37464 1.39711 1.40064 1.40260 1.47940 1.50422 1.56025 1.56624 1.57066 1.59539 1.61801 1.76130 1.76248 1.77839 1.78120 1.80143 1.80403 1.83161 1.83699 1.84714 1.84724 1.85327 1.85903 1.87971 1.88625 1.88980 1.89497 1.93849 1.95409 1.96341 1.99331 2.00402 2.01817 2.02953 2.03121 2.04454 2.05705 2.07577 2.08104 2.12222 2.15128 2.18713 2.23504 2.23731 2.24358 2.25171 2.27176 2.37456 2.40219 2.40257 2.42561 2.44427 2.44602 2.45994 2.46594 2.47516 2.48362 2.62494 2.63400 2.65519 2.69338 2.71313 2.73166 2.74793 2.77306 2.82165 2.82221 2.92957 2.93263 2.94393 2.95616 2.96700 2.97655 2.98134 3.11982 3.20747 3.29966 3.69694 18.92818 19.01380 19.57612 56.67031 2-A. -2.12719915e+00 1.47748832e+00 -1.25606885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4068 3.7554 -0.3193 6.5908 -64.9322 -98.6356 -93.7293 -7.7222 1.1458 2.5167 20.8335 -12.8699 -7.9636 -7.7222 1.1458 2.5167 -124.4553 -9.8595 4.3322 -21.9032 35.9553 -8.1662 9.2715 -4.3992 1.5258 -3.8252 -4731.6291 -469.8660 -428.3277 -54.4581 57.3437 -84.8491 0.3053 -0.0271 6.4063 -1024.7176 -954.5260 -159.6933 21.7031 12.5659 -5.5960 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1032.9401312 0.776044 0. 0.750245 6.397E-9 8.622E-7 15.5040555,-8.1269601,-7.3770954,5.2422645,2.3892188,-2.6153545 C01[X(C8H13B1I1S1)] 2.1284819 1.3740946 0.5524074 0.000000615 -0.000001375 -0.000000390 -0.000000058 -0.000000853 -0.000000178 0.000000791 -0.000000143 -0.000000752 -0.000000100 -0.000000231 -0.000000672 -0.000000734 0.000001744 -0.000000959 -0.000000056 -0.000000405 -0.000000217 -0.000000038 -0.000000318 0.000000743 0.000000193 -0.000001092 -0.000000050 -0.000000038 -0.000000130 0.000000012 0.000001099 0.000000489 0.000001733 -0.000000066 0.000000144 -0.000001161 -0.000000938 0.000001823 -0.000000178 0.000000926 0.000000027 0.000000267 -0.000001402 0.000000383 0.000000605 0.000000552 0.000001603 0.000000807 -0.000000900 -0.000000252 -0.000001517 -0.000000073 0.000001605 0.000000467 -0.000000251 0.000001400 0.000000209 -0.000000051 0.000000889 -0.000000255 -0.000000096 -0.000000487 -0.000000763 -0.000000124 -0.000000581 -0.000000687 0.000000073 -0.000000777 0.000001089 -0.000000748 -0.000002308 -0.000000002 0.000001422 -0.000001154 0.000001849 265.86607000000004 AuxInfo=1/0/N:13,12,14,11,15,16,24;1,6,10,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;4.3/rA:24nCHHHS3CHHHBC3C3C3C3C3C3HHHHHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s10;s10;s16;/rC:2.9736,1.8911,.0465;3.2752,1.9608,-1.0071;1.8872,2.0233,.1302;3.4954,2.6348,.6622;3.3385,.2402,.677;5.1225,.1647,.3603;5.4523,-.8433,.6413;5.3192,.3365,-.7065;5.6354,.9105,.9827;2.5879,-.9462,-.6322;-2.7628,-.3629,1.2849;-4.1087,-.0559,1.4982;-4.8551,.565,.4966;-4.2547,.8797,-.7225;-2.9092,.5763,-.9432;-2.1754,-.0434,.0642;-2.1803,-.8512,2.0703;-4.5759,-.3056,2.4542;-5.9075,.8032,.6662;-4.8366,1.3647,-1.5103;-2.4412,.8226,-1.8998;2.7681,-2.0804,-.261;2.8384,-.5633,-1.7526;.0158,-.5369,-.2893; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 66 C1[X(C8H13BIS)] 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 0 265.86607000000004 AuxInfo=1/0/N:13,12,14,11,15,16,24;1,6,10,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;4.3/rA:24nCHHHS3CHHHBC3C3C3C3C3C3HHHHHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s10;s10;s16;/rC:2.9736,1.8911,.0465;3.2752,1.9608,-1.0071;1.8872,2.0233,.1302;3.4954,2.6348,.6622;3.3385,.2402,.677;5.1225,.1647,.3603;5.4523,-.8433,.6413;5.3192,.3365,-.7065;5.6354,.9105,.9827;2.5879,-.9462,-.6322;-2.7628,-.3629,1.2849;-4.1087,-.0559,1.4982;-4.8551,.565,.4966;-4.2547,.8797,-.7225;-2.9092,.5763,-.9432;-2.1754,-.0434,.0642;-2.1803,-.8512,2.0703;-4.5759,-.3056,2.4542;-5.9075,.8032,.6662;-4.8366,1.3647,-1.5103;-2.4412,.8226,-1.8998;2.7681,-2.0804,-.261;2.8384,-.5633,-1.7526;.0158,-.5369,-.2893; 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 12 1 1 1 32 12 1 1 1 11 12 12 12 12 12 12 1 1 1 1 1 1 1 127 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 1 1 1 0 0 1 1 1 3 0 0 0 0 0 0 1 1 1 1 1 1 1 5 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_BH2_PhI_TS_3.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 1 1 1 1 5 5 6 6 6 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 5 6 10 7 8 9 22 23 24 12 16 17 13 18 14 19 15 20 16 21 24 1.0982 1.0976 1.0975 1.8045 1.8135 1.9196 1.0972 1.0983 1.0985 1.2069 1.2103 2.6269 1.3968 1.3919 1.093 1.3949 1.093 1.3949 1.0923 1.3968 1.093 1.3919 1.093 2.2737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 22 22 23 12 12 16 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 22 23 24 23 24 24 16 17 17 13 18 18 14 19 19 15 20 20 16 21 21 15 24 24 109.7166 111.3804 109.7427 110.2582 106.4814 109.1374 100.1363 104.3635 103.879 106.8065 109.8322 109.3965 109.7964 109.7745 111.136 108.2182 110.7885 101.3942 123.4424 104.6238 105.9186 119.3497 120.1301 120.52 120.2464 119.6877 120.0659 119.848 120.0766 120.0754 120.2437 120.0665 119.6898 119.3516 120.1194 120.5288 120.9606 119.5523 119.487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 10 10 24 24 16 16 3 3 -1 -2 176.1638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7195 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 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 22 22 23 23 16 16 17 17 12 12 17 17 11 11 18 18 12 12 19 19 13 13 20 20 14 14 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 16 16 16 16 16 16 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 10 6 10 6 10 7 8 9 7 8 9 22 23 24 22 23 24 11 15 11 15 11 15 13 18 13 18 15 24 15 24 14 19 14 19 15 20 15 20 16 21 16 21 11 24 11 24 57.7401 -49.5566 176.4241 69.1274 -64.5715 -171.8682 -175.8941 -56.8797 65.3535 -68.2106 50.8038 173.037 -178.4894 43.3056 -68.7667 77.0091 -61.1959 -173.2682 -64.0891 113.4376 48.1844 -134.2889 -179.1527 -1.626 -0.0114 179.9148 -179.8801 0.0461 0.016 179.9029 179.8841 -0.2289 0.0257 179.9587 -179.9002 0.0327 -0.0444 179.898 -179.9774 -0.035 0.0485 179.9154 -179.8941 -0.0273 -0.0345 -179.9214 -179.9007 0.2123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01412 0.00011 0.00219 0.00292 0.00435 0.00853 0.01751 0.01763 0.01936 0.02167 0.02412 0.02462 0.02532 0.02703 0.02981 0.02983 0.03044 0.03077 0.03598 0.04337 0.05382 0.05418 0.05577 0.05702 0.06048 0.06433 0.08312 0.09238 0.10805 0.10943 0.10965 0.11307 0.11537 0.11611 0.11710 0.12192 0.12410 0.13362 0.13614 0.14542 0.15379 0.18035 0.18498 0.19023 0.19504 0.22529 0.23627 0.23892 0.24208 0.28640 0.35043 0.35096 0.35142 0.35323 0.35507 0.35566 0.36054 0.36165 0.36255 0.36293 0.36499 0.42645 0.42934 0.48762 0.49134 0.52604 R12 R24 D16 D13 A20 1 -0.80619 0.51092 -0.11982 -0.11878 0.09754 A21 R6 D14 D17 A19 Angle between quadratic step and forces= 77.98 degrees. 1 2 3 0.00367610 0.00000533 0.00000000 0.00000331 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.07524 2.07409 2.07392 3.40995 3.42705 3.62749 2.07341 2.07545 2.07580 2.28076 2.28709 4.96411 2.63965 2.63023 2.06544 2.63593 2.06543 2.63592 2.06412 2.63965 2.06543 2.63029 2.06550 4.29671 1.91492 1.94395 1.91537 1.92437 1.85845 1.90481 1.74771 1.82149 1.81303 1.86413 1.91693 1.90933 1.91631 1.91593 1.93969 1.88876 1.93362 1.76966 2.15448 1.82603 1.84863 2.08305 2.09667 2.10347 2.09869 2.08894 2.09555 2.09174 2.09573 2.09571 2.09865 2.09556 2.08898 2.08308 2.09648 2.10362 2.11116 2.08658 2.08544 3.07464 3.15415 1.00776 -0.86493 3.07918 1.20650 -1.12698 -2.99967 -3.06993 -0.99274 1.14063 -1.19050 0.88669 3.02007 -3.11523 0.75583 -1.20020 1.34406 -1.06807 -3.02410 -1.11857 1.97986 0.84098 -2.34378 -3.12680 -0.02838 -0.00020 3.14011 -3.13950 0.00080 0.00028 3.13990 3.13957 -0.00400 0.00045 3.14087 -3.13985 0.00057 -0.00077 3.13981 -3.14120 -0.00061 0.00085 3.14012 -3.13974 -0.00048 -0.00060 -3.14022 -3.13986 0.00371 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00003 0.00005 -0.00001 0.00003 0.00004 0.00004 0.00005 0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00007 0.00007 0.00010 0.00007 0.00007 0.00010 -0.00547 -0.00543 -0.00546 -0.00542 -0.00551 -0.00547 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00004 0.00005 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00003 0.00005 -0.00001 0.00003 0.00004 0.00004 0.00005 0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00007 0.00007 0.00010 0.00007 0.00007 0.00010 -0.00547 -0.00543 -0.00546 -0.00542 -0.00551 -0.00547 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00004 0.00005 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 2.07524 2.07408 2.07392 3.40994 3.42706 3.62748 2.07341 2.07545 2.07580 2.28076 2.28709 4.96417 2.63965 2.63023 2.06544 2.63593 2.06543 2.63592 2.06412 2.63966 2.06543 2.63029 2.06550 4.29670 1.91492 1.94396 1.91538 1.92436 1.85845 1.90480 1.74771 1.82151 1.81302 1.86412 1.91693 1.90933 1.91631 1.91593 1.93969 1.88875 1.93365 1.76972 2.15447 1.82604 1.84857 2.08305 2.09667 2.10347 2.09870 2.08894 2.09555 2.09174 2.09573 2.09571 2.09865 2.09555 2.08899 2.08308 2.09648 2.10362 2.11116 2.08655 2.08547 3.07469 3.15414 1.00779 -0.86489 3.07922 1.20655 -1.12696 -2.99963 -3.06995 -0.99276 1.14061 -1.19050 0.88669 3.02007 -3.11516 0.75589 -1.20010 1.34413 -1.06800 -3.02400 -1.12404 1.97443 0.83552 -2.34920 -3.13231 -0.03385 -0.00021 3.14010 -3.13953 0.00078 0.00029 3.13992 3.13961 -0.00395 0.00044 3.14087 -3.13986 0.00057 -0.00077 3.13980 -3.14119 -0.00062 0.00085 3.14009 -3.13972 -0.00048 -0.00062 -3.14025 -3.13985 0.00371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.011863 0.003676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.019245e-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 1 1 1 1 5 5 6 6 6 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 5 6 10 7 8 9 22 23 24 12 16 17 13 18 14 19 15 20 16 21 24 1.0982 1.0976 1.0975 1.8045 1.8135 1.9196 1.0972 1.0983 1.0985 1.2069 1.2103 2.6269 1.3968 1.3919 1.093 1.3949 1.093 1.3949 1.0923 1.3968 1.093 1.3919 1.093 2.2737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 22 22 23 12 12 16 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 22 23 24 23 24 24 16 17 17 13 18 18 14 19 19 15 20 20 16 21 21 15 24 24 109.7166 111.3804 109.7427 110.2582 106.4814 109.1374 100.1363 104.3635 103.879 106.8065 109.8322 109.3965 109.7964 109.7745 111.136 108.2182 110.7885 101.3942 123.4424 104.6238 105.9186 119.3497 120.1301 120.52 120.2464 119.6877 120.0659 119.848 120.0766 120.0754 120.2437 120.0665 119.6898 119.3516 120.1194 120.5288 120.9606 119.5523 119.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 10 24 16 3 -1 176.1638 -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 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 22 22 23 23 16 16 17 17 12 12 17 17 11 11 18 18 12 12 19 19 13 13 20 20 14 14 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 16 16 16 16 16 16 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 10 6 10 6 10 7 8 9 7 8 9 22 23 24 22 23 24 11 15 11 15 11 15 13 18 13 18 15 24 15 24 14 19 14 19 15 20 15 20 16 21 16 21 11 24 11 57.7401 -49.5566 176.4241 69.1274 -64.5715 -171.8682 -175.8941 -56.8797 65.3535 -68.2106 50.8038 173.037 -178.4894 43.3056 -68.7667 77.0091 -61.1959 -173.2682 -64.0891 113.4376 48.1844 -134.2889 -179.1527 -1.626 -0.0114 179.9148 -179.8801 0.0461 0.016 179.9029 179.8841 -0.2289 0.0257 179.9587 -179.9002 0.0327 -0.0444 179.898 -179.9774 -0.035 0.0485 179.9154 -179.8941 -0.0273 -0.0345 -179.9214 -179.9007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 247 A 235 A 235 420 247 54 53 781.5570593418 24 24 24 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 -0.0126714558 0.000000 1.098172 0.000000 1.097559 1.795517 0.000000 1.097473 1.813607 1.800896 0.000000 1.804468 2.408496 2.363154 2.399793 0.000000 2.774308 2.916934 3.738230 2.973183 1.813518 0.000000 3.738270 3.914118 4.603055 3.990852 2.375577 1.097203 0.000000 2.913015 2.628075 3.914548 3.237501 2.417960 1.098278 1.796193 0.000000 2.987183 3.260853 4.001718 2.766829 2.412185 1.098468 1.796108 1.811872 0.000000 2.942698 3.010614 3.144805 3.914380 1.919586 2.940025 3.136446 3.018456 3.916979 0.000000 6.286489 6.863698 5.352546 6.967017 6.161082 7.956878 8.254245 8.353057 8.499567 5.713578 0.000000 7.487107 8.053930 6.491956 8.109353 7.498173 9.303726 9.631539 9.690202 9.805464 7.083434 1.396844 0.000000 7.952909 8.385155 6.907922 8.604783 8.201963 9.986558 10.404108 10.247701 10.507398 7.678208 2.420696 1.394876 0.000000 7.339114 7.612465 6.305428 8.066128 7.747536 9.466613 9.952624 9.589343 10.036094 7.082589 2.792722 2.414138 1.394870 0.000000 6.108656 6.337837 5.123675 6.916238 6.463122 8.147262 8.627912 8.235328 8.765364 5.712499 2.422379 2.792663 2.420659 1.396845 0.000000 5.500387 5.905370 4.558534 6.299868 5.555060 7.306897 7.691181 7.543681 7.922246 4.897803 1.391855 2.407134 2.781684 2.407190 1.391892 0.000000 6.178809 6.865848 5.345162 6.807959 5.795603 7.568832 7.765170 8.084753 8.085236 5.481556 1.092983 2.162988 3.411195 3.885703 3.413238 2.162637 0.000000 8.222987 8.874557 7.252382 8.775210 8.129849 9.933084 10.204939 10.407503 10.388242 7.826628 2.158253 1.092977 2.160527 3.405783 3.885636 3.397595 2.486809 0.000000 8.968892 9.405423 7.907823 9.579663 9.263108 11.052730 11.478497 11.319926 11.547731 8.770231 3.410496 2.160069 1.092287 2.160052 3.410461 3.873971 4.312816 2.489860 0.000000 7.981250 8.149263 6.952376 8.703805 8.537072 10.204143 10.740899 10.239362 10.774285 7.825255 3.885696 3.405788 2.160529 1.092977 2.158276 3.397661 4.978677 4.309935 2.489845 0.000000 5.852335 5.896604 4.929304 6.715018 6.354832 7.921567 8.458119 7.866665 8.576032 5.479689 3.413322 3.885677 3.411125 2.162901 1.093016 2.162790 4.316348 4.978650 4.312720 2.486684 0.000000 3.988638 4.140687 4.215315 4.859423 2.567119 3.312081 3.090195 3.542312 4.325925 1.206924 5.994194 7.381298 8.104590 7.635129 6.305184 5.356595 5.606441 8.028507 9.189137 8.441658 6.184644 0.000000 3.046187 2.667947 3.337709 4.060879 2.607430 3.195580 3.555518 2.838736 4.180601 1.210275 6.374972 7.686855 8.094551 7.311378 5.915168 5.358105 6.315437 8.528567 9.176533 7.917225 5.460487 2.128714 0.000000 3.841416 4.168681 3.198889 4.803426 3.546514 5.195485 5.524052 5.391020 5.940786 2.626893 3.198256 4.520830 5.055405 4.520177 3.197303 2.273722 3.238658 5.353891 6.147692 5.352898 3.237134 3.155651 3.179512 0.000000 C8H13BIS(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 0 265.86607000000004 AuxInfo=1/0/N:13,12,14,11,15,16,24;1,6,10,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;4.3/rA:24nCHHHS3CHHHBC3C3C3C3C3C3HHHHHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s10;s10;s16;/rC:-2.9767,1.8149,.5476;-3.2864,1.5614,1.5702;-1.8901,1.966,.5164;-3.4955,2.7105,.1828;-3.3334,.4335,-.5573;-5.1196,.2659,-.2924;-5.4451,-.6091,-.8688;-5.3246,.1056,.7746;-5.6293,1.1656,-.6629;-2.5901,-1.0946,.3356;2.7736,.042,-1.272;4.1204,.3989,-1.3715;4.8579,.6861,-.2229;4.2477,.6159,1.0295;2.9013,.2601,1.1372;2.1763,-.0241,-.0165;2.198,-.1845,-2.1731;4.5953,.4512,-2.3545;5.9111,.9643,-.3039;4.8227,.8386,1.9319;2.4256,.2044,2.1196;-2.7651,-2.0625,-.3639;-2.8498,-1.07,1.5174;-.0164,-.6012,.1532; 1.9803083 0.2360372 0.2330465 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= 242 242 242 242 242 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -1032.94013115607 -1032.94013116 1 0.7760 8.437026009895e+02 -3.918477189754e+03 1.260290069723e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572735728 LenY= 1572674278 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. 0.7760 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7237 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1557441103. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.59D-14 1.33D-09 XBig12= 2.75D+02 6.23D+00. AX will form 72 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 72 vectors produced by pass 1 Test12= 2.59D-14 1.33D-09 XBig12= 1.57D+01 6.11D-01. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 72 vectors produced by pass 2 Test12= 2.59D-14 1.33D-09 XBig12= 5.31D-01 1.11D-01. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 72 vectors produced by pass 3 Test12= 2.59D-14 1.33D-09 XBig12= 1.18D-02 1.41D-02. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 2.59D-14 1.33D-09 XBig12= 1.87D-04 2.08D-03. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 72 vectors produced by pass 5 Test12= 2.59D-14 1.33D-09 XBig12= 2.19D-06 1.66D-04. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 72 vectors produced by pass 6 Test12= 2.59D-14 1.33D-09 XBig12= 1.83D-08 1.52D-05. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 42 vectors produced by pass 7 Test12= 2.59D-14 1.33D-09 XBig12= 1.44D-10 1.06D-06. CalDSu: requested number of processors reduced to: 7 ShMem 1 Linda. 7 vectors produced by pass 8 Test12= 2.59D-14 1.33D-09 XBig12= 1.14D-12 9.31D-08. 3 vectors produced by pass 9 Test12= 2.59D-14 1.33D-09 XBig12= 9.87D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 556 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.11 Bohr**3. 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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)|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) 0 2-A -1032.9401312 0.776044 0. 0.750245 2.037E-9 8.625E-7 0.1884518 0.2023057 -1032.7378254 -1032.7368812 -1032.7975671 15.5040537,-8.126959,-7.3770946,5.2422622,2.3892226,-2.6153547 C01 [X(C8H13B1I1S1)] 2.1284819 1.3740952 0.5524071 -0.2591525 -0.0968821 0.0042387 -0.0429964 0.0614824 -0.0569417 -0.0883574 -0.0389461 -0.0010279 0.0894057 0.0052781 0.0361768 0.0445209 0.0097361 -0.0102212 0.0378996 0.0492632 -0.0070864 0.0641569 0.0455367 0.0101955 0.0895409 0.1048528 0.027796 0.0143171 0.038674 0.0858999 0.0517342 -0.0605663 -0.0451975 -0.0654131 -0.0365924 -0.0240803 -0.0275738 -0.0101535 0.0529165 0.4423186 0.0269625 0.0059949 0.5412238 0.1610973 -0.0427499 0.4039004 -0.065917 -0.0004258 -0.0863071 0.0011537 -0.048135 -0.3876095 -0.1397838 -0.0139958 -0.1673615 -0.0070458 -0.0103878 0.0900943 0.0196972 0.0028079 0.0334168 0.0278249 0.0259606 0.0249343 0.0173043 0.0997716 0.0163191 0.0085459 -0.0254272 0.0095355 0.091686 0.0242066 0.0617243 0.0247808 -0.0095475 -0.1888049 -0.0428092 -0.0343031 -0.0769107 0.0387443 -0.0582043 -0.0002625 -0.0501494 0.0630845 -0.0929159 0.1120515 0.0548059 0.0102038 0.3024723 0.088855 -0.1256103 0.0852923 0.2915626 -0.5958665 0.0155604 0.1397951 0.1920546 -0.0698652 -0.0756579 -0.1071157 -0.0314521 -0.0001611 0.0312589 -0.0085277 -0.0726482 -0.0725938 -0.0838887 -0.0498876 0.0961514 -0.0743447 0.0532709 -0.0247449 -0.0368923 -0.0212278 -0.0230218 -0.1166345 -0.0075904 -0.0148281 -0.0070596 -0.096305 0.0262123 -0.0598521 0.0510437 0.0136296 -0.0779685 -0.0806946 -0.113249 -0.0549541 0.0490444 -0.5791203 0.0867551 -0.0287628 0.0279691 -0.080907 -0.0230385 0.282526 -0.0607358 0.0047769 0.1141278 -0.1228574 -0.0805107 -0.0686425 -0.0685951 0.0098032 -0.0336669 0.0106434 -0.0553509 0.0889923 0.0459554 -0.0735758 0.0081496 0.076327 0.0563346 -0.0155629 0.0440455 0.0178109 -0.0413984 0.0025145 0.0759383 0.0066033 0.097651 0.0475277 0.0987657 0.0468373 -0.0558287 -0.1067844 0.0486157 0.0316875 0.051375 0.1033137 0.0100027 0.0332754 0.0100074 0.0740656 -0.0608987 0.0595241 -0.0531675 0.0779688 0.0720739 0.067528 -0.0640792 0.068874 -0.0117877 0.1009355 -0.0169947 0.0735148 -0.0029201 0.0944216 0.0297915 0.0038833 0.0395206 -0.0136871 -0.1458895 0.0842628 0.0005032 0.0582873 -0.2523427 0.0006093 -0.0999918 0.0071912 -0.1090837 -0.2836715 -0.0225391 0.1019125 -0.1029049 -0.1402001 0.0486495 0.0565522 -0.0329271 -0.2431373 1.3499989 -0.0944928 -0.1056589 -0.3214664 -0.1749054 0.0059976 -0.2562705 -0.0087487 -0.1783869 292.4313211|-18.3241976|109.4661586|-11.1509269|-8.9594188|123.4209116 0.000000611 -0.000001382 -0.000000393 -0.000000058 -0.000000851 -0.000000177 0.000000790 -0.000000143 -0.000000754 -0.000000100 -0.000000230 -0.000000670 -0.000000720 0.000001740 -0.000000964 -0.000000053 -0.000000403 -0.000000212 -0.000000040 -0.000000308 0.000000740 0.000000190 -0.000001093 -0.000000043 -0.000000042 -0.000000137 0.000000006 0.000001114 0.000000504 0.000001731 -0.000000035 0.000000142 -0.000001179 -0.000000935 0.000001822 -0.000000181 0.000000922 0.000000037 0.000000241 -0.000001388 0.000000383 0.000000594 0.000000556 0.000001598 0.000000817 -0.000000915 -0.000000234 -0.000001539 -0.000000071 0.000001604 0.000000475 -0.000000259 0.000001396 0.000000228 -0.000000057 0.000000888 -0.000000252 -0.000000090 -0.000000495 -0.000000751 -0.000000132 -0.000000585 -0.000000669 0.000000065 -0.000000785 0.000001092 -0.000000743 -0.000002309 -0.000000004 0.000001390 -0.000001160 0.000001863 265.86607000000004 AuxInfo=1/0/N:13,12,14,11,15,16,24;1,6,10,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;4.3/rA:24nCHHHS3CHHHBC3C3C3C3C3C3HHHHHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s10;s10;s16;/rC:2.9736,1.8911,.0465;3.2752,1.9608,-1.0071;1.8872,2.0233,.1302;3.4954,2.6348,.6622;3.3385,.2402,.677;5.1225,.1647,.3603;5.4523,-.8433,.6413;5.3192,.3365,-.7065;5.6354,.9105,.9827;2.5879,-.9462,-.6322;-2.7628,-.3629,1.2849;-4.1087,-.0559,1.4982;-4.8551,.565,.4966;-4.2547,.8797,-.7225;-2.9092,.5763,-.9432;-2.1754,-.0434,.0642;-2.1803,-.8512,2.0703;-4.5759,-.3056,2.4542;-5.9075,.8032,.6662;-4.8366,1.3647,-1.5103;-2.4412,.8226,-1.8998;2.7681,-2.0804,-.261;2.8384,-.5633,-1.7526;.0158,-.5369,-.2893; Gaussian 16 16-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 66 C1[X(C8H13BIS)] 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 0 265.86607000000004 AuxInfo=1/0/N:13,12,14,11,15,16,24;1,6,10,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;4.3/rA:24nCHHHS3CHHHBC3C3C3C3C3C3HHHHHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s10;s10;s16;/rC:2.9736,1.8911,.0465;3.2752,1.9608,-1.0071;1.8872,2.0233,.1302;3.4954,2.6348,.6622;3.3385,.2402,.677;5.1225,.1647,.3603;5.4523,-.8433,.6413;5.3192,.3365,-.7065;5.6354,.9105,.9827;2.5879,-.9462,-.6322;-2.7628,-.3629,1.2849;-4.1087,-.0559,1.4982;-4.8551,.565,.4966;-4.2547,.8797,-.7225;-2.9092,.5763,-.9432;-2.1754,-.0434,.0642;-2.1803,-.8512,2.0703;-4.5759,-.3056,2.4542;-5.9075,.8032,.6662;-4.8366,1.3647,-1.5103;-2.4412,.8226,-1.8998;2.7681,-2.0804,-.261;2.8384,-.5633,-1.7526;.0158,-.5369,-.2893; chk=SMe2_BH2_PhI_TS_3.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 12 1 1 1 32 12 1 1 1 11 12 12 12 12 12 12 1 1 1 1 1 1 1 127 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 1 1 1 0 0 1 1 1 3 0 0 0 0 0 0 1 1 1 1 1 1 1 5 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_BH2_PhI_TS_3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 553 A 553 858 626 54 53 781.5570593418 24 24 24 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 -0.0126714558 0.000000 1.098172 0.000000 1.097559 1.795517 0.000000 1.097473 1.813607 1.800896 0.000000 1.804468 2.408496 2.363154 2.399793 0.000000 2.774308 2.916934 3.738230 2.973183 1.813518 0.000000 3.738270 3.914118 4.603055 3.990852 2.375577 1.097203 0.000000 2.913015 2.628075 3.914548 3.237501 2.417960 1.098278 1.796193 0.000000 2.987183 3.260853 4.001718 2.766829 2.412185 1.098468 1.796108 1.811872 0.000000 2.942698 3.010614 3.144805 3.914380 1.919586 2.940025 3.136446 3.018456 3.916979 0.000000 6.286489 6.863698 5.352546 6.967017 6.161082 7.956878 8.254245 8.353057 8.499567 5.713578 0.000000 7.487107 8.053930 6.491956 8.109353 7.498173 9.303726 9.631539 9.690202 9.805464 7.083434 1.396844 0.000000 7.952909 8.385155 6.907922 8.604783 8.201963 9.986558 10.404108 10.247701 10.507398 7.678208 2.420696 1.394876 0.000000 7.339114 7.612465 6.305428 8.066128 7.747536 9.466613 9.952624 9.589343 10.036094 7.082589 2.792722 2.414138 1.394870 0.000000 6.108656 6.337837 5.123675 6.916238 6.463122 8.147262 8.627912 8.235328 8.765364 5.712499 2.422379 2.792663 2.420659 1.396845 0.000000 5.500387 5.905370 4.558534 6.299868 5.555060 7.306897 7.691181 7.543681 7.922246 4.897803 1.391855 2.407134 2.781684 2.407190 1.391892 0.000000 6.178809 6.865848 5.345162 6.807959 5.795603 7.568832 7.765170 8.084753 8.085236 5.481556 1.092983 2.162988 3.411195 3.885703 3.413238 2.162637 0.000000 8.222987 8.874557 7.252382 8.775210 8.129849 9.933084 10.204939 10.407503 10.388242 7.826628 2.158253 1.092977 2.160527 3.405783 3.885636 3.397595 2.486809 0.000000 8.968892 9.405423 7.907823 9.579663 9.263108 11.052730 11.478497 11.319926 11.547731 8.770231 3.410496 2.160069 1.092287 2.160052 3.410461 3.873971 4.312816 2.489860 0.000000 7.981250 8.149263 6.952376 8.703805 8.537072 10.204143 10.740899 10.239362 10.774285 7.825255 3.885696 3.405788 2.160529 1.092977 2.158276 3.397661 4.978677 4.309935 2.489845 0.000000 5.852335 5.896604 4.929304 6.715018 6.354832 7.921567 8.458119 7.866665 8.576032 5.479689 3.413322 3.885677 3.411125 2.162901 1.093016 2.162790 4.316348 4.978650 4.312720 2.486684 0.000000 3.988638 4.140687 4.215315 4.859423 2.567119 3.312081 3.090195 3.542312 4.325925 1.206924 5.994194 7.381298 8.104590 7.635129 6.305184 5.356595 5.606441 8.028507 9.189137 8.441658 6.184644 0.000000 3.046187 2.667947 3.337709 4.060879 2.607430 3.195580 3.555518 2.838736 4.180601 1.210275 6.374972 7.686855 8.094551 7.311378 5.915168 5.358105 6.315437 8.528567 9.176533 7.917225 5.460487 2.128714 0.000000 3.841416 4.168681 3.198889 4.803426 3.546514 5.195485 5.524052 5.391020 5.940786 2.626893 3.198256 4.520830 5.055405 4.520177 3.197303 2.273722 3.238658 5.353891 6.147692 5.352898 3.237134 3.155651 3.179512 0.000000 C8H13BIS(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 0 265.86607000000004 AuxInfo=1/0/N:13,12,14,11,15,16,24;1,6,10,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;4.3/rA:24nCHHHS3CHHHBC3C3C3C3C3C3HHHHHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s10;s10;s16;/rC:-2.9767,1.8149,.5476;-3.2864,1.5614,1.5702;-1.8901,1.966,.5164;-3.4955,2.7105,.1828;-3.3334,.4335,-.5573;-5.1196,.2659,-.2924;-5.4451,-.6091,-.8688;-5.3246,.1056,.7746;-5.6293,1.1656,-.6629;-2.5901,-1.0946,.3356;2.7736,.042,-1.272;4.1204,.3989,-1.3715;4.8579,.6861,-.2229;4.2477,.6159,1.0295;2.9013,.2601,1.1372;2.1763,-.0241,-.0165;2.198,-.1845,-2.1731;4.5953,.4512,-2.3545;5.9111,.9643,-.3039;4.8227,.8386,1.9319;2.4256,.2044,2.1196;-2.7651,-2.0625,-.3639;-2.8498,-1.07,1.5174;-.0164,-.6012,.1532; 1.9803083 0.2360372 0.2330465 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= 603 603 603 603 603 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -1033.24213277732 -1033.29442943828 -0.052296660962 -1033.45677593326 -0.162346494976 -1033.45741880515 -0.000642871895 -1033.45744825977 -0.000029454623 -1033.45745935694 -0.000011097162 -1033.45746044288 -0.000001085944 -1033.45746061168 -0.000000168804 -1033.45746064657 -0.000000034883 -1033.45746065741 -0.000000010848 -1033.45746066230 -0.000000004885 -1033.45746066534 -0.000000003037 -1033.45746066663 -0.000000001296 -1033.45746066702 -0.000000000383 -1033.45746066709 -0.000000000078 -1033.45746066709 0.000000000008 -1033.45746066710 -0.000000000015 -1033.45746067 17 0.7767 8.464370553978e+02 -3.922415106416e+03 1.260976202465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572066758 LenY= 1571674256 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. 0.7767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C H H H S C H H H B C C C C C C H H H H H H H I 13 1 1 1 33 13 1 1 1 11 13 13 13 13 13 13 1 1 1 1 1 1 1 127 0.00204 -0.00022 -0.00015 -0.00016 0.01410 0.04421 -0.00026 -0.00046 0.00301 0.08406 -0.00092 0.01551 -0.00210 0.01584 -0.00023 0.24550 0.00299 0.00105 0.00038 0.00106 0.00303 -0.00585 -0.00351 0.00187 2.29644 -1.00165 -0.67595 -0.73033 4.84337 49.70576 -1.17575 -2.04027 13.43349 120.57085 -1.03242 17.43376 -2.35953 17.81202 -0.26082 275.98367 13.35152 4.68949 1.68142 4.74941 13.55450 -26.14840 -15.70388 1.68550 0.81943 -0.35741 -0.24120 -0.26060 1.72823 17.73625 -0.41954 -0.72802 4.79340 43.02268 -0.36839 6.22080 -0.84194 6.35577 -0.09307 98.47784 4.76416 1.67333 0.59997 1.69471 4.83658 -9.33040 -5.60354 0.60143 0.76601 -0.33411 -0.22547 -0.24361 1.61557 16.58006 -0.39219 -0.68056 4.48093 40.21811 -0.34438 5.81528 -0.78705 5.94145 -0.08700 92.05824 4.45359 1.56425 0.56086 1.58423 4.52129 -8.72217 -5.23825 0.56222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.003335 -0.001284 -0.001562 -0.000641 -0.062331 0.047137 0.004192 0.003435 0.001285 0.273779 0.007659 0.013254 0.014044 0.014111 0.013134 0.394492 -0.002780 0.000351 0.000402 0.000961 -0.002086 0.003167 0.002373 -0.067477 0.006378 0.002636 0.005571 0.002555 0.041982 -0.023513 -0.001044 -0.004008 0.001621 -0.125607 -0.044466 0.003328 -0.024560 0.003425 -0.041217 -0.142220 -0.005432 -0.002005 -0.001179 -0.001750 -0.005012 0.008305 -0.025154 0.031913 -0.003042 -0.001352 -0.004009 -0.001915 0.020349 -0.023624 -0.003147 0.000573 -0.002906 -0.148173 0.036808 -0.016582 0.010516 -0.017535 0.028083 -0.252272 0.008212 0.001654 0.000776 0.000789 0.007098 -0.011472 0.022780 0.035564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.002066 -0.002074 0.000042 -0.001248 0.035888 -0.007666 0.002144 -0.002487 -0.002947 0.095870 0.015533 0.002095 0.011229 0.002662 0.021214 0.150276 0.000194 0.000413 0.000530 0.001020 0.000996 0.008743 0.005351 -0.015567 -0.000115 -0.001147 -0.000051 0.000132 -0.012896 -0.001854 0.004393 -0.004190 0.001082 -0.036968 -0.025393 -0.004273 -0.001196 0.000558 0.024899 -0.047503 -0.003519 -0.002924 -0.000028 0.002877 0.004431 0.001357 -0.007834 0.005189 0.003897 0.003359 0.001011 -0.000049 0.053503 0.000730 0.001917 -0.000828 -0.002489 -0.010870 -0.003420 -0.002669 0.002588 -0.001328 0.015341 -0.018144 0.000018 -0.000480 0.000149 0.000975 0.002257 0.022332 -0.000174 0.001010 -0.4686 -0.3679 0.8031 0.8667 -0.0156 0.4985 -0.1709 0.9297 0.3262 -0.0048 -0.0034 0.0081 -0.639 -0.451 1.09 -0.228 -0.161 0.389 -0.213 -0.151 0.364 1 C 13 -0.0228 -0.5006 0.8654 0.9421 0.279 0.1862 -0.3347 0.8195 0.4652 -0.0033 -0.0021 0.0054 -1.742 -1.134 2.875 -0.622 -0.404 1.026 -0.581 -0.378 0.959 2 H 1 0.0216 -0.1038 0.9944 0.9998 -0.0028 -0.022 0.005 0.9946 0.1037 -0.0041 -0.0016 0.0057 -2.196 -0.833 3.029 -0.784 -0.297 1.081 -0.732 -0.278 1.01 3 H 1 -0.1249 -0.024 0.9919 0.9371 0.3254 0.1259 -0.3258 0.9453 -0.0182 -0.0019 -0.0011 0.003 -1.03 -0.563 1.593 -0.367 -0.201 0.569 -0.344 -0.188 0.531 4 H 1 0.871 -0.3829 0.3079 -0.4717 -0.4764 0.742 0.1374 0.7915 0.5956 -0.0827 -0.0058 0.0885 -3.389 -0.238 3.627 -1.209 -0.085 1.294 -1.131 -0.079 1.21 5 S 33 0.0805 0.8709 -0.4849 0.0751 0.4797 0.8742 0.9939 -0.1068 -0.0268 -0.0246 -0.0234 0.048 -3.305 -3.138 6.443 -1.179 -1.12 2.299 -1.102 -1.047 2.149 6 C 13 -0.3659 -0.2187 0.9046 -0.3811 0.922 0.0688 0.8491 0.3195 0.4207 -0.0054 -0.0018 0.0072 -2.875 -0.954 3.828 -1.026 -0.34 1.366 -0.959 -0.318 1.277 7 H 1 0.4063 0.8282 0.386 0.3948 -0.5401 0.7433 0.824 -0.1496 -0.5464 -0.0056 -0.0011 0.0067 -2.995 -0.561 3.556 -1.069 -0.2 1.269 -0.999 -0.187 1.186 8 H 1 0.0526 0.4261 0.9031 0.7802 0.5469 -0.3035 -0.6233 0.7206 -0.3037 -0.004 -0.0012 0.0052 -2.144 -0.641 2.785 -0.765 -0.229 0.994 -0.715 -0.214 0.929 9 H 1 -0.0175 0.4266 0.9043 -0.2369 0.8769 -0.4183 0.9714 0.2216 -0.0857 -0.1526 -0.1463 0.2989 -26.125 -25.053 51.178 -9.322 -8.939 18.261 -8.714 -8.357 17.071 10 B 11 -0.2836 0.9578 -0.0458 0.8077 0.2644 0.527 -0.5169 -0.1125 0.8486 -0.0489 -0.0038 0.0527 -6.562 -0.513 7.076 -2.342 -0.183 2.525 -2.189 -0.171 2.36 11 C 13 0.1294 0.1135 0.9851 -0.2329 0.9691 -0.081 0.9639 0.2189 -0.1518 -0.0175 0.003 0.0144 -2.342 0.409 1.933 -0.836 0.146 0.69 -0.781 0.136 0.645 12 C 13 -0.2605 0.9627 -0.0732 0.0533 0.09 0.9945 0.964 0.2551 -0.0747 -0.0278 0.0107 0.0171 -3.73 1.434 2.296 -1.331 0.512 0.819 -1.244 0.478 0.766 13 C 13 -0.023 0.0658 0.9976 -0.2271 0.9714 -0.0694 0.9736 0.2282 0.0074 -0.0176 0.0029 0.0147 -2.367 0.389 1.978 -0.844 0.139 0.706 -0.789 0.13 0.66 14 C 13 -0.2859 0.9533 -0.0972 0.7439 0.1569 -0.6496 0.604 0.258 0.754 -0.0491 -0.0041 0.0533 -6.595 -0.555 7.149 -2.353 -0.198 2.551 -2.2 -0.185 2.385 15 C 13 0.0519 0.0898 0.9946 -0.2576 0.9634 -0.0736 0.9648 0.2524 -0.0731 -0.2564 -0.181 0.4374 -34.405 -24.291 58.696 -12.276 -8.668 20.944 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3.84981 3.85449 3.85639 3.85930 3.85973 3.89601 3.90082 3.90211 3.90912 3.91335 3.92016 3.92960 3.93479 3.94278 3.96396 3.97902 3.98146 3.98652 3.99694 4.00499 4.03374 4.03734 4.05805 4.06580 4.10499 4.10847 4.12203 4.13106 4.13935 4.15738 4.17463 4.18815 4.19792 4.19916 4.20149 4.21427 4.23373 4.25547 4.27483 4.27834 4.28049 4.29042 4.29258 4.30747 4.33782 4.34064 4.35248 4.36561 4.38184 4.39430 4.39557 4.40085 4.42147 4.43680 4.43770 4.44433 4.54776 4.56976 4.59843 4.60496 4.62471 4.63312 4.64312 4.66022 4.68974 4.69280 4.70522 4.71871 4.72147 4.74635 4.76383 4.76851 4.77627 4.81301 4.85182 4.86337 4.86760 4.91014 4.93255 4.94578 4.98535 5.00876 5.05122 5.06517 5.07363 5.09059 5.10948 5.12365 5.15213 5.17828 5.21932 5.22568 5.23928 5.24693 5.25834 5.25856 5.27861 5.30449 5.33762 5.34686 5.38251 5.40478 5.40870 5.45212 5.46566 5.49772 5.50571 5.58623 5.62702 5.63127 5.63855 5.64727 5.73215 5.73993 5.81381 6.00482 6.10812 6.23111 6.64604 6.92166 6.94055 6.96680 7.13012 7.23967 9.29385 9.56869 9.61014 15.18850 19.76744 22.46438 22.98715 23.19152 23.27051 23.31355 23.42604 23.56210 24.01563 34.84549 34.88885 35.17086 43.24921 119.83627 2-A. -5.2008 3.5939 -0.2768 6.3278 -65.9303 -98.9359 -93.8831 -7.4240 1.1178 2.4456 20.3195 -12.6861 -7.6333 -7.4240 1.1178 2.4456 -121.6090 -10.1645 4.0439 -23.1403 35.4605 -8.4508 9.4574 -4.4363 1.6867 -3.4106 -4758.2704 -479.0902 -435.4140 -46.5563 59.4505 -87.5850 -0.6043 0.5708 6.8320 -1033.3474 -957.4760 -163.6378 20.5952 12.9470 -5.2490 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 BPR 2025-07-16T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1033.4574607 S2=0.776671 S2-1=0. S2A=0.750255 RMSD=3.674e-09 Dipole=2.0472975,1.3184582,0.5178035 Quadrupole=15.1214566,-8.0117164,-7.1097401,5.0364075,2.3068927,-2.6024333 PG=C01 [X(C8H13B1I1S1)] 0 2.9735765429 1.8910767861 0.0465353247 0 3.2751982032 1.9608430588 -1.0070960267 0 1.8872274338 2.0232696118 0.1302349471 0 3.4954300125 2.6347844334 0.6621765962 0 3.3384782382 0.2401754339 0.676991622 0 5.1225367334 0.1647210987 0.3603071858 0 5.4522715372 -0.8433237306 0.6413335792 0 5.3192020535 0.3365118871 -0.7064758066 0 5.6353930503 0.9105044947 0.9827358143 0 2.5878556199 -0.9461820767 -0.632180137 0 -2.7628120543 -0.36287761 1.2848703151 0 -4.1087068933 -0.0559016233 1.4981928002 0 -4.855065879 0.564976033 0.4966253421 0 -4.2547292411 0.8797297378 -0.7224677706 0 -2.9092294104 0.5763001455 -0.9432289527 0 -2.175390191 -0.0433718997 0.0641685179 0 -2.1802864849 -0.8511597368 2.0702727221 0 -4.5759473794 -0.305600766 2.4541921354 0 -5.9074991299 0.8031568307 0.6661688983 0 -4.8366378407 1.3647366524 -1.510344646 0 -2.4412208801 0.8225960505 -1.8997798932 0 2.7680908646 -2.0803757604 -0.2609860936 0 2.8384123509 -0.563309338 -1.7526248536 0 0.0157957337 -0.5369367226 -0.2892596204