Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 11-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 36 37 186 (5D, 7F) def2SVP 60 60 C1[X(C5H14BOS)] C1[X(C5H14BOS)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 118.9289 0 2 AuxInfo=1/0/N:13,19,15,18;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBHHC3HC3HHOCHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s19;s19;s19;/rC:2.5784,1.4717,-.1902;1.7828,1.5459,-.9432;2.3965,2.2063,.6048;3.5626,1.6505,-.6425;2.55,-.1518,.5945;2.6575,-1.2248,-.851;2.5594,-2.2539,-.4828;1.8401,-1.0085,-1.5514;3.6331,-1.0965,-1.3378;.7049,-.3675,1.2925;.7414,-1.5507,1.6132;.755,.3777,2.2614;-.9085,.1896,-.347;-.8993,1.2691,-.5875;-2.2702,-.1508,.1352;-2.4625,-1.097,.6629;-.7224,-.3326,-1.3144;-3.3068,.3401,-.5957;-4.5829,.001,-.1348;-5.3167,.4425,-.8222;-4.7306,-1.0956,-.1164;-4.7644,.391,.8827; /usr/local/CompChem/Gaussian/g16/g16 Output=SMe2_BH2_OMe_TS_2.log chk=SMe2_BH2_OMe_TS_2.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 12 1 1 1 32 12 1 1 1 11 1 1 12 1 12 1 1 16 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 1 1 1 3 1 1 0 1 0 1 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 5 5 6 6 6 10 10 10 13 13 13 15 15 18 19 19 19 2 3 4 5 6 10 7 8 9 11 12 13 14 15 17 16 18 19 20 21 22 1.098 1.0976 1.0978 1.8034 1.8034 1.9844 1.0974 1.098 1.0978 1.2264 1.2235 2.3667 1.1059 1.4841 1.115 1.1004 1.3601 1.3985 1.0981 1.1066 1.1047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 11 11 12 10 10 10 14 14 15 13 13 16 15 18 18 18 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 18 19 19 19 19 19 19 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 11 12 13 12 13 13 14 15 17 15 17 17 16 18 18 19 20 21 22 21 22 22 109.3513 110.8597 110.3566 109.7515 106.5421 109.8825 100.7132 105.401 105.8228 106.4829 110.4716 109.8086 109.4006 109.7422 110.8368 99.7453 100.0371 111.3835 112.2906 115.3765 115.6635 112.0096 110.2685 112.1447 107.5882 105.4931 109.12 120.894 116.2248 115.7787 115.517 107.8115 111.5667 111.5834 108.6449 108.9506 108.2163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 5 11 11 11 12 12 12 10 10 14 14 17 17 13 16 15 15 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 19 19 19 6 10 6 10 6 10 7 8 9 7 8 9 11 12 13 11 12 13 14 15 17 14 15 17 14 15 17 16 18 16 18 16 18 19 19 20 21 22 54.8089 -55.065 173.4221 63.5482 -67.7427 -177.6166 -175.1906 -56.4909 66.0588 -65.6458 53.0539 175.6037 170.399 -74.6882 48.1068 64.2297 179.1425 -58.0625 -67.7444 172.4729 50.6522 179.4922 59.7094 -62.1113 45.5712 -74.2116 163.9677 -42.5147 168.2026 -164.9367 45.7806 81.0797 -68.203 179.4776 28.6063 -178.9273 -59.7137 61.474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 194 A 186 A 310 194 422.0333318441 22 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 63 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01967 0.00087 0.00268 0.00367 0.00440 0.00504 0.00794 0.01478 0.02157 0.02421 0.02702 0.03042 0.03576 0.04018 0.04579 0.05053 0.05511 0.05600 0.05691 0.05719 0.05943 0.08180 0.08524 0.08610 0.08686 0.09080 0.10943 0.11201 0.11521 0.11645 0.12879 0.13507 0.14262 0.15041 0.16549 0.18354 0.18608 0.18828 0.19947 0.22087 0.22497 0.23460 0.23720 0.24308 0.30879 0.32663 0.33114 0.33386 0.34375 0.34769 0.34966 0.35205 0.35219 0.35475 0.35501 0.35639 0.40813 0.42705 0.46197 0.54833 6.377975040e-10 0.00000000e+00 Linear search 1 2 0.00006946 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.07383 2.07281 2.07438 3.41587 3.42657 3.59312 2.07393 2.07655 2.07530 2.29090 2.28878 4.93996 2.06012 2.54723 2.05825 2.07530 2.59422 2.64849 2.07497 2.08673 2.09046 1.93020 1.94077 1.90422 1.92074 1.86242 1.90359 1.75506 1.82944 1.84556 1.85802 1.90989 1.90321 1.92906 1.91643 1.94503 1.90039 1.89905 1.88215 2.15603 1.78437 1.82142 1.45953 1.99950 1.47319 2.11128 2.05518 2.08626 2.14894 2.11328 2.00750 2.01106 1.87971 1.94646 1.94697 1.90225 1.89649 1.89101 0.82829 -1.08391 2.91415 1.00196 -1.29475 3.07625 -2.91388 -0.82882 1.30275 -1.01434 1.07071 -3.08089 3.01745 -0.87185 1.09398 1.17170 -2.71760 -0.75177 1.30346 -0.81209 -2.90629 -0.69827 -2.81381 1.37517 -2.96224 1.20539 -0.88880 -1.55409 1.40308 3.02601 -0.30000 0.15293 3.11010 2.60678 -0.70512 3.07179 -1.12499 0.99216 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00018 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00007 0.00001 -0.00001 0.00010 0.00002 0.00005 0.00007 -0.00006 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 0.00010 0.00009 0.00010 0.00009 0.00007 0.00008 0.00009 -0.00001 -0.00001 0.00008 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00005 -0.00006 -0.00006 0.00003 0.00004 -0.00007 -0.00006 0.00001 0.00001 0.00013 0.00013 -0.00018 -0.00018 -0.00018 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00018 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00007 0.00001 -0.00001 0.00010 0.00002 0.00005 0.00007 -0.00006 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 0.00010 0.00009 0.00010 0.00009 0.00007 0.00008 0.00009 -0.00001 -0.00001 0.00008 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00005 -0.00006 -0.00006 0.00003 0.00004 -0.00007 -0.00006 0.00001 0.00001 0.00013 0.00013 -0.00018 -0.00018 -0.00018 2.07383 2.07281 2.07438 3.41587 3.42657 3.59317 2.07393 2.07655 2.07530 2.29091 2.28878 4.93977 2.06011 2.54723 2.05824 2.07530 2.59423 2.64849 2.07497 2.08673 2.09046 1.93021 1.94076 1.90422 1.92074 1.86241 1.90358 1.75509 1.82942 1.84554 1.85802 1.90988 1.90322 1.92905 1.91643 1.94504 1.90037 1.89898 1.88216 2.15602 1.78447 1.82144 1.45958 1.99957 1.47314 2.11127 2.05517 2.08628 2.14895 2.11327 2.00750 2.01106 1.87971 1.94646 1.94697 1.90225 1.89649 1.89101 0.82826 -1.08391 2.91413 1.00196 -1.29477 3.07625 -2.91378 -0.82874 1.30285 -1.01426 1.07079 -3.08081 3.01754 -0.87186 1.09396 1.17178 -2.71762 -0.75180 1.30347 -0.81209 -2.90629 -0.69827 -2.81383 1.37516 -2.96229 1.20533 -0.88887 -1.55406 1.40311 3.02594 -0.30006 0.15294 3.11011 2.60690 -0.70499 3.07161 -1.12518 0.99198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000238 0.000069 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.700845e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 6 6 10 10 10 13 13 13 15 15 18 19 19 19 2 3 4 5 6 10 7 8 9 11 12 13 14 15 17 16 18 19 20 21 22 1.0974 1.0969 1.0977 1.8076 1.8133 1.9014 1.0975 1.0989 1.0982 1.2123 1.2112 2.6141 1.0902 1.3479 1.0892 1.0982 1.3728 1.4015 1.098 1.1042 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 11 11 12 10 10 10 14 14 15 13 13 16 15 18 18 18 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 18 19 19 19 19 19 19 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 11 12 13 12 13 13 14 15 17 15 17 17 16 18 18 19 20 21 22 21 22 22 110.5925 111.1978 109.1036 110.0501 106.7085 109.0677 100.5578 104.8191 105.743 106.4566 109.4284 109.0457 110.527 109.8033 111.4423 108.8845 108.8073 107.8394 123.5314 102.2368 104.3598 83.625 114.5631 84.4078 120.9676 117.7534 119.534 123.125 121.0822 115.0213 115.2254 107.6995 111.5237 111.553 108.9911 108.6607 108.347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 5 11 11 11 12 12 12 10 10 14 14 17 17 13 16 15 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 19 19 6 10 6 10 6 10 7 8 9 7 8 9 11 12 13 11 12 13 14 15 17 14 15 17 14 15 17 16 18 16 18 16 18 19 19 20 21 47.4573 -62.1032 166.9684 57.4078 -74.1835 176.256 -166.9531 -47.4881 74.6423 -58.1175 61.3474 -176.5221 172.8872 -49.9533 62.6802 67.1337 -155.7068 -43.0733 74.6826 -46.5294 -166.5181 -40.0077 -161.2196 78.7917 -169.724 69.064 -50.9246 -89.043 80.3905 173.3777 -17.1888 8.7622 178.1957 149.3574 -40.4002 176.0008 -64.4574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0110107587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.9289 AuxInfo=1/0/N:13,19,15,18;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBHHC3HC3HHOCHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s19;s19;s19;/rC:2.5784,1.4717,-.1902;1.7828,1.5459,-.9432;2.3965,2.2063,.6048;3.5626,1.6505,-.6425;2.55,-.1518,.5945;2.6575,-1.2248,-.851;2.5594,-2.2539,-.4828;1.8401,-1.0085,-1.5514;3.6331,-1.0965,-1.3378;.7049,-.3676,1.2925;.7414,-1.5507,1.6132;.755,.3777,2.2614;-.9085,.1896,-.347;-.8993,1.2691,-.5875;-2.2702,-.1508,.1352;-2.4625,-1.097,.6629;-.7224,-.3326,-1.3144;-3.3068,.3401,-.5957;-4.5829,.001,-.1348;-5.3167,.4425,-.8222;-4.7306,-1.0956,-.1164;-4.7644,.391,.8827; 0.000000 1.097972 0.000000 1.097600 1.791349 0.000000 1.097782 1.808054 1.795616 0.000000 1.803418 2.415670 2.363093 2.409158 0.000000 2.777349 2.906970 3.736221 3.021586 1.803389 0.000000 3.737092 3.905607 4.593743 4.034413 2.362093 1.097389 0.000000 2.923900 2.626463 3.910683 3.295971 2.417187 1.097974 1.791724 0.000000 3.004130 3.249922 4.026279 2.834528 2.408178 1.097844 1.795392 1.807858 0.000000 3.015133 3.133880 3.155785 3.997864 1.984412 3.023514 3.185730 3.128408 4.002968 0.000000 3.970115 4.148339 4.227436 4.826534 2.503149 3.138493 2.862374 3.393538 4.156564 1.226373 0.000000 3.245331 3.562378 2.963563 4.235030 2.506203 3.984299 4.208590 4.199621 4.838520 1.223470 2.034480 0.000000 3.718407 3.072082 3.986926 4.712934 3.600546 3.869224 4.244467 3.231241 4.823078 2.366700 3.097264 3.099389 0.000000 3.506170 2.719654 3.627956 4.478463 3.913247 4.351968 4.938105 3.690646 5.167379 2.964157 3.935205 3.412817 1.105948 0.000000 5.123210 4.524178 5.249236 6.153918 4.842006 5.138890 5.303752 4.524907 6.157368 3.199615 3.635046 3.735217 1.484137 2.101843 0.000000 5.721638 5.252347 5.875843 6.749445 5.101317 5.340692 5.279277 4.839798 6.415591 3.310784 3.372510 3.883636 2.256201 3.099298 1.100352 0.000000 3.926138 3.153176 4.456094 4.769191 3.792755 3.526247 3.892668 2.660705 4.422062 2.972212 3.492429 3.933657 1.115030 1.767831 2.128389 2.742629 0.000000 6.006727 5.241986 6.119781 6.993409 5.996740 6.171504 6.415165 5.405833 7.125840 4.490017 4.984220 4.966189 2.415905 2.580549 1.360118 2.088644 2.765573 0.000000 7.310975 6.600140 7.356803 8.326303 7.171698 7.378271 7.497858 6.654374 8.375841 5.489447 5.814716 5.863181 3.685372 3.921988 2.333360 2.517516 4.050454 1.398515 0.000000 7.986925 7.185684 8.039923 8.962838 8.015281 8.146693 8.331781 7.338724 9.095807 6.433336 6.826713 6.810141 4.440952 4.500182 3.248046 3.566783 4.685155 2.025166 1.098141 0.000000 7.747126 7.077076 7.887854 8.751834 7.375834 7.425657 7.390518 6.726134 8.452435 5.662138 5.756807 6.157623 4.039014 4.526882 2.647555 2.398202 4.252411 2.078055 1.106649 1.790985 0.000000 7.499075 6.894428 7.392659 8.558698 7.340180 7.791118 7.905600 7.176577 8.812611 5.536892 5.883660 5.689017 4.052275 4.227485 2.659610 2.749782 4.657128 2.076756 1.104725 1.792840 1.791490 0.000000 C5H14BOS(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 0 118.9289 AuxInfo=1/0/N:13,19,15,18;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBHHC3HC3HHOCHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s19;s19;s19;/rC:2.5282,1.5349,-.2162;1.6983,1.6453,-.9265;2.371,2.2103,.6346;3.488,1.7624,-.6981;2.5606,-.1384,.4556;2.6194,-1.1084,-1.0635;2.5541,-2.1619,-.7629;1.7679,-.8604,-1.7107;3.5699,-.9292,-1.5828;.7526,-.4354,1.2177;.822,-1.6367,1.4545;.8348,.2431,2.2324;-.9418,.2017,-.3069;-.9603,1.295,-.4728;-2.2748,-.1961,.2103;-2.4283,-1.1794,.6797;-.7915,-.2501,-1.3152;-3.351,.324,-.4388;-4.5995,-.0694,.0535;-5.3704,.4041,-.5689;-4.729,-1.1673,.003;-4.7408,.2471,1.1024; 3.7842097 0.4730369 0.4675683 -89.07956 -19.25457 -10.35294 -10.35219 -10.32885 -10.30336 -10.27229 -8.12865 -6.86454 -6.08229 -6.07945 -6.07440 -1.12930 -0.95487 -0.83225 -0.81915 -0.74386 -0.73504 -0.64384 -0.59856 -0.56491 -0.56164 -0.55199 -0.53653 -0.53315 -0.52704 -0.52085 -0.48693 -0.46103 -0.43309 -0.42935 -0.39383 -0.38678 -0.38448 -0.37649 -0.29538 -0.20480 0.08636 0.09269 0.11662 0.14495 0.15384 0.16564 0.17104 0.17762 0.17944 0.18937 0.20831 0.22335 0.23011 0.23686 0.24151 0.25048 0.25876 0.26242 0.28079 0.35529 0.37182 0.38246 0.39487 0.40552 0.43030 0.46340 0.48173 0.52599 0.53516 0.55100 0.56480 0.57086 0.57636 0.58739 0.63629 0.64152 0.66379 0.68016 0.69303 0.70163 0.71362 0.72091 0.72346 0.72865 0.74116 0.74811 0.75149 0.75889 0.76248 0.76513 0.76876 0.77878 0.78426 0.80025 0.81136 0.82230 0.83190 0.84648 0.86421 0.87555 0.88972 0.92383 0.94679 1.00766 1.01537 1.11145 1.12467 1.12977 1.16779 1.17282 1.19636 1.22954 1.27832 1.29935 1.33633 1.35256 1.35698 1.39092 1.39674 1.41379 1.48361 1.55327 1.57093 1.57300 1.58526 1.61589 1.62352 1.65005 1.65910 1.69165 1.72636 1.79034 1.79555 1.80724 1.81066 1.82457 1.84635 1.87008 1.88177 1.88854 1.90242 1.93058 1.94430 1.95541 1.96107 1.98873 1.99164 1.99922 2.00844 2.02546 2.03315 2.04678 2.06871 2.10413 2.12664 2.18514 2.24609 2.25380 2.26765 2.30043 2.40826 2.42431 2.46632 2.47576 2.47923 2.48328 2.48657 2.49996 2.57087 2.58424 2.62730 2.64624 2.73602 2.75062 2.77709 2.89359 2.89824 2.94200 2.95347 2.95918 2.96593 2.96998 2.98733 3.01848 3.11618 3.19378 3.23551 3.48236 3.64606 -89.07956 -19.25097 -10.35293 -10.35217 -10.32892 -10.29209 -10.27336 -8.12864 -6.86413 -6.08229 -6.07945 -6.07437 -1.11886 -0.95478 -0.83222 -0.80710 -0.74370 -0.73109 -0.62938 -0.59777 -0.56476 -0.55334 -0.55194 -0.53408 -0.52705 -0.52160 -0.51448 -0.48688 -0.44715 -0.43169 -0.42415 -0.38733 -0.38474 -0.38089 -0.35829 -0.29258 0.07419 0.09273 0.09499 0.11695 0.14555 0.15480 0.16643 0.17295 0.17806 0.17942 0.18956 0.20901 0.22435 0.23241 0.23941 0.24528 0.25344 0.26077 0.26428 0.28297 0.35742 0.37667 0.38350 0.39919 0.40692 0.44068 0.46344 0.48789 0.52998 0.53674 0.55393 0.56573 0.57162 0.58247 0.59094 0.64023 0.64932 0.68146 0.68932 0.69469 0.70855 0.71584 0.72124 0.72455 0.72909 0.74185 0.74858 0.75231 0.75961 0.76397 0.76695 0.77267 0.78005 0.78659 0.80144 0.81757 0.82548 0.83256 0.84805 0.86531 0.87751 0.89327 0.92457 0.95066 1.00830 1.01585 1.11579 1.12675 1.13402 1.16823 1.17350 1.19988 1.23103 1.27885 1.30368 1.33828 1.35981 1.36420 1.39116 1.39742 1.41492 1.49093 1.55426 1.57107 1.57378 1.58640 1.61721 1.62804 1.65663 1.66945 1.70078 1.72881 1.79045 1.79654 1.80769 1.81349 1.82707 1.84809 1.87058 1.88373 1.88906 1.90911 1.94315 1.94695 1.96096 1.96563 1.99033 1.99610 2.00764 2.01299 2.02655 2.04012 2.05009 2.07334 2.11626 2.13771 2.18601 2.25341 2.26704 2.27124 2.30248 2.41066 2.43401 2.46638 2.47620 2.47985 2.48474 2.48743 2.51349 2.57193 2.59241 2.63252 2.64707 2.73605 2.75160 2.77710 2.89867 2.90305 2.94256 2.95357 2.96074 2.96783 2.97762 2.98852 3.02959 3.12120 3.20493 3.24709 3.49023 3.65281 2-A. 4.1795 0.1689 -2.2528 4.7510 -44.6677 -56.8267 -62.7512 3.9325 -6.4676 1.8460 10.0808 -2.0782 -8.0027 3.9325 -6.4676 1.8460 -18.1413 6.0940 -18.4025 10.0243 -2.3220 -10.3582 1.9646 2.7211 -5.1140 3.4530 -2381.0109 -281.9618 -287.2402 27.9015 -62.7380 1.7832 9.2576 -9.2613 9.1149 -472.0210 -495.7903 -95.5721 9.3461 -2.6705 1.5181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.9289 AuxInfo=1/0/N:13,19,15,18;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBHHC3HC3HHOCHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s19;s19;s19;/rC:1.0273,1.0709,1.3514;.0439,1.0878,.8646;.9312,.7817,2.4051;1.526,2.0456,1.2727;2.0579,-.1854,.5596;1.7802,.2103,-1.188;2.1715,-.6375,-1.7647;.7033,.3345,-1.368;2.3375,1.1219,-1.442;1.1477,-1.8261,.868;1.7032,-2.7059,.2459;.8779,-1.9075,2.0459;-1.176,-1.6887,-.3215;-.5847,-1.8281,-1.2267;-1.8503,-.5421,-.1033;-2.5389,-.4022,.7406;-1.4122,-2.5715,.2711;-1.5537,.5993,-.8061;-2.634,1.4658,-1.0215;-2.2479,2.3618,-1.5253;-3.4062,.9999,-1.6586;-3.1062,1.7711,-.0689; 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2.2325979 0.9229344 0.8099010 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 22 MxSgA2= 22. 1 0.7545 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6627 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620453911. 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= 17391 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. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.58D-14 1.45D-09 XBig12= 8.75D-02 6.51D-02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.58D-14 1.45D-09 XBig12= 6.05D-03 1.47D-02. 63 vectors produced by pass 2 Test12= 1.58D-14 1.45D-09 XBig12= 2.09D-04 2.76D-03. 63 vectors produced by pass 3 Test12= 1.58D-14 1.45D-09 XBig12= 2.83D-06 2.86D-04. 63 vectors produced by pass 4 Test12= 1.58D-14 1.45D-09 XBig12= 2.94D-08 2.12D-05. 63 vectors produced by pass 5 Test12= 1.58D-14 1.45D-09 XBig12= 2.68D-10 1.74D-06. 63 vectors produced by pass 6 Test12= 1.58D-14 1.45D-09 XBig12= 2.03D-12 1.26D-07. 26 vectors produced by pass 7 Test12= 1.58D-14 1.45D-09 XBig12= 1.66D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 467 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 115.325 -2.600 98.175 3.838 -3.755 99.726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C H H H S C H H H B H H C H C H H O C H H H 13 1 1 1 33 13 1 1 1 11 1 1 13 1 13 1 1 17 13 1 1 1 0.00168 0.00000 0.00000 -0.00001 -0.00078 0.00029 -0.00001 0.00001 0.00001 0.02148 -0.00021 -0.00028 -0.04695 0.00804 0.25910 -0.00730 0.02310 0.05795 -0.00078 -0.00047 0.00197 0.00181 1.89098 0.02042 0.01248 -0.05663 -0.26658 0.32944 -0.06167 0.04653 0.04220 30.80811 -0.94130 -1.24306 -52.78303 35.95433 291.27919 -32.63338 103.24267 -35.13170 -0.87533 -2.11027 8.79340 8.08418 0.67475 0.00729 0.00445 -0.02021 -0.09512 0.11755 -0.02201 0.01660 0.01506 10.99310 -0.33588 -0.44355 -18.83430 12.82940 103.93566 -11.64440 36.83955 -12.53586 -0.31234 -0.75300 3.13771 2.88464 0.63076 0.00681 0.00416 -0.01889 -0.08892 0.10989 -0.02057 0.01552 0.01408 10.27648 -0.31398 -0.41464 -17.60652 11.99307 97.16028 -10.88533 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-3.181 7.512 -1.546 -1.135 2.681 -1.445 -1.061 2.506 17 H 1 -0.5303 0.6894 -0.4934 0.8456 0.3881 -0.3666 0.0613 0.6116 0.7888 -0.3618 -0.3225 0.6843 26.179 23.337 -49.516 9.341 8.327 -17.669 8.732 7.784 -16.517 18 O 17 -0.2041 0.6872 0.6972 0.1277 -0.6874 0.7149 0.9706 0.235 0.0525 -0.0118 -0.0081 0.0199 -1.577 -1.093 2.671 -0.563 -0.39 0.953 -0.526 -0.365 0.891 19 C 13 0.1723 0.8145 -0.554 -0.0927 0.5733 0.8141 0.9807 -0.089 0.1743 -0.0059 -0.0046 0.0105 -3.15 -2.461 5.612 -1.124 -0.878 2.002 -1.051 -0.821 1.872 20 H 1 -0.4544 0.8749 0.1678 0.0478 -0.1642 0.9853 0.8895 0.4557 0.0327 -0.0065 -0.006 0.0125 -3.473 -3.183 6.656 -1.239 -1.136 2.375 -1.158 -1.062 2.22 21 H 1 1.64432974e+00 6.64588834e-02 -8.86328932e-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 6 1 1 1 16 6 1 1 1 5 1 1 6 1 6 1 1 8 6 1 1 1 0.000417617 0.001540805 0.000175159 -0.001066198 -0.001222696 0.000908145 -0.000052540 -0.000041530 -0.000144438 0.000485740 -0.000308705 0.000443779 -0.011100228 0.001736860 -0.005075935 -0.000262597 -0.001225100 -0.000373060 0.000055516 -0.000044415 -0.000147077 -0.001028036 0.000796157 0.001165817 0.000338692 0.000128003 0.000557374 -0.021615573 0.008297113 -0.028050784 -0.007204825 0.002812612 -0.006479329 -0.007327739 0.002523302 -0.006787131 0.024777537 -0.010127418 0.028615019 0.006051813 -0.000206598 0.003799916 0.011298610 -0.004265781 0.007596926 -0.001112529 -0.000379341 -0.000664784 0.008051443 -0.002246601 0.005548631 -0.001019167 0.001999765 -0.001308914 0.000456746 0.000332882 0.000076176 -0.000032777 0.000035033 -0.000061853 0.000010738 -0.000103896 0.000040951 -0.000122244 -0.000030450 0.000165414 0.028615019 0.007379612 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7645 0.8324 0.8116 0.7939 0.7957 0.7783 0.7823 0.7700 0.7919 0.7874 0.7915 0.7821 0.7783 0.7706 0.7833 0.7894 0.7881 0.7905 0.7930 0.7904 0.7896 0.7920 0.7851 0.7822 0.7768 0.7737 0.7750 0.7757 0.7761 0.7776 0.7750 0.7835 0.7804 0.7770 0.7781 0.7769 0.7759 0.7753 0.7757 0.7774 0.7762 0.7761 0.7759 0.7761 0.7760 0.7762 0.7770 0.7767 0.7767 0.7767 0.7768 0.7768 0.7768 0.7768 0.7761 0.7692 0.7742 0.7816 0.7771 0.7770 0.7768 open 1 1 1 -696.662684656238 -696.662685203647 -0.000000547409 -696.662685267845 -0.000000064197 -696.662685279924 -0.000000012079 -696.662685283181 -0.000000003257 -696.662685285291 -0.000000002110 -696.662685285773 -0.000000000482 -696.662685285963 -0.000000000190 -696.662685285999 -0.000000000035 -696.662685286004 -0.000000000006 -696.662685286003 0.000000000001 -696.662685286 11 0.7769 6.922488238847e+02 -2.554408905568e+03 7.071370285426e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572783604 LenY= 1572745527 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. 0.7769 (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 C H H H S C H H H B H H C H C H H O C H H H 13 1 1 1 33 13 1 1 1 11 1 1 13 1 13 1 1 17 13 1 1 1 0.01739 -0.00018 -0.00033 -0.00045 0.00861 0.05042 -0.00048 -0.00031 -0.00035 0.20770 -0.00564 -0.00766 -0.01932 0.00672 0.06800 -0.00401 0.00443 0.01059 0.00948 -0.00009 0.00020 0.00058 19.55163 -0.79333 -1.48921 -2.02140 2.95734 56.68536 -2.15486 -1.40061 -1.58050 297.92006 -25.21440 -34.24476 -21.72005 30.05691 76.44518 -17.91325 19.80943 -6.42139 10.66117 -0.39510 0.88252 2.59298 6.97651 -0.28308 -0.53139 -0.72129 1.05525 20.22674 -0.76891 -0.49977 -0.56396 106.30529 -8.99712 -12.21938 -7.75025 10.72505 27.27754 -6.39189 7.06850 -2.29131 3.80417 -0.14098 0.31491 0.92524 6.52172 -0.26463 -0.49675 -0.67427 0.98646 18.90820 -0.71878 -0.46719 -0.52720 99.37543 -8.41062 -11.42282 -7.24503 10.02591 25.49937 -5.97522 6.60772 -2.14194 3.55618 -0.13179 0.29438 0.86493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.005635 0.000831 -0.002826 -0.002090 -0.021277 -0.013447 -0.004450 0.001950 -0.003133 0.336413 0.010552 0.002789 -0.105482 0.008645 0.201264 0.003571 0.010664 0.010227 0.001494 -0.000034 0.003658 0.001049 0.000259 0.003864 0.000785 0.004136 0.057786 -0.011422 -0.001736 -0.000526 0.003629 -0.180460 -0.012837 -0.029351 0.057776 -0.000063 -0.132207 -0.022466 -0.007058 -0.014222 0.003582 0.002104 -0.000828 0.000671 0.005376 -0.004694 0.002041 -0.002046 -0.036509 0.024869 0.006186 -0.001424 -0.000496 -0.155953 0.002285 0.026562 0.047706 -0.008583 -0.069057 0.018895 -0.003607 0.003995 -0.005076 -0.002070 -0.002830 -0.001720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.003227 -0.001094 0.000033 0.000271 0.092224 -0.004958 0.000254 -0.001973 0.001073 -0.017807 -0.013911 -0.000841 -0.079961 -0.002081 0.167691 0.009156 0.003212 0.072262 -0.007750 -0.002598 -0.003057 -0.003297 -0.008708 -0.000595 0.000385 -0.000289 -0.049476 0.017078 -0.001664 0.001959 0.000162 0.104922 -0.010047 0.010601 -0.084795 0.007826 0.218215 -0.010894 -0.002612 0.081467 -0.002553 0.000650 0.001932 -0.001780 0.010072 0.003550 0.004657 0.002677 -0.024338 -0.016922 -0.002468 -0.005314 -0.004672 -0.003701 0.026091 -0.015174 -0.020692 0.002538 0.090885 -0.002977 0.006247 0.085543 0.001545 -0.000888 -0.001298 0.001863 0.7523 -0.3045 0.5842 0.5437 0.7877 -0.2896 -0.372 0.5355 0.7582 -0.0111 -0.0057 0.0168 -1.488 -0.761 2.249 -0.531 -0.272 0.803 -0.496 -0.254 0.75 1 C 13 0.0282 -0.3363 0.9413 0.9661 0.2509 0.0607 -0.2566 0.9077 0.332 -0.006 5.0E-4 0.0055 -3.191 0.272 2.919 -1.139 0.097 1.042 -1.064 0.091 0.974 2 H 1 0.386 0.6861 -0.6166 0.9218 -0.3121 0.2298 0.0348 0.6571 0.753 -0.0034 -0.0027 0.0061 -1.804 -1.463 3.267 -0.644 -0.522 1.166 -0.602 -0.488 1.09 3 H 1 0.3218 -0.3363 0.8851 0.9466 0.0934 -0.3087 0.0212 0.9371 0.3484 -0.0032 -0.002 0.0051 -1.69 -1.05 2.741 -0.603 -0.375 0.978 -0.564 -0.35 0.914 4 H 1 0.7849 -0.3908 0.4808 -0.2679 0.4856 0.8321 0.5587 0.7819 -0.2765 -0.0975 -0.0348 0.1323 -3.997 -1.426 5.424 -1.426 -0.509 1.935 -1.333 -0.476 1.809 5 S 33 0.8009 -0.3964 -0.4487 0.5012 0.8539 0.1403 0.3276 -0.3373 0.8826 -0.0206 -0.0171 0.0377 -2.759 -2.296 5.055 -0.985 -0.819 1.804 -0.92 -0.766 1.686 6 C 13 0.9855 0.0503 0.1619 -0.0915 0.9618 0.2581 -0.1427 -0.2691 0.9525 -0.0047 -0.0024 0.0071 -2.513 -1.292 3.806 -0.897 -0.461 1.358 -0.838 -0.431 1.269 7 H 1 -0.0142 0.6739 0.7387 0.8358 0.4136 -0.3612 -0.5489 0.6122 -0.5691 -0.0063 1.0E-4 0.0062 -3.367 0.068 3.299 -1.201 0.024 1.177 -1.123 0.023 1.1 8 H 1 -0.6184 0.4672 0.6319 0.7816 0.2814 0.5567 0.0823 0.8381 -0.5392 -0.0041 -0.0026 0.0067 -2.192 -1.404 3.596 -0.782 -0.501 1.283 -0.731 -0.468 1.2 9 H 1 0.0296 0.9993 0.0234 -0.2006 -0.017 0.9795 0.9792 -0.0337 0.2 -0.1811 -0.1774 0.3585 -31.003 -30.37 61.372 -11.063 -10.837 21.899 -10.341 -10.13 20.472 10 B 11 0.13 0.8154 -0.5642 0.8014 0.2487 0.544 -0.5839 0.5228 0.6211 -0.0331 -6.0E-4 0.0337 -17.665 -0.313 17.978 -6.303 -0.112 6.415 -5.892 -0.104 5.997 11 H 1 -0.0521 0.9658 0.2541 0.9462 0.1291 -0.2966 0.3193 -0.2249 0.9206 -0.0333 -6.0E-4 0.0339 -17.766 -0.346 18.112 -6.339 -0.124 6.463 -5.926 -0.116 6.042 12 H 1 0.8681 0.3349 0.3664 -0.0714 -0.6461 0.7599 -0.4912 0.6858 0.537 -0.1721 0.0733 0.0988 -23.097 9.832 13.264 -8.241 3.508 4.733 -7.704 3.28 4.425 13 C 13 -0.3591 -0.2458 0.9003 -0.0048 0.9652 0.2616 0.9333 -0.0896 0.3478 -0.0124 6.0E-4 0.0118 -6.615 0.339 6.276 -2.36 0.121 2.239 -2.206 0.113 2.093 14 H 1 -0.3802 0.9249 -0.0083 -0.4247 -0.1666 0.8899 0.8217 0.3418 0.4561 -0.2019 -0.1902 0.3922 -27.1 -25.524 52.624 -9.67 -9.108 18.777 -9.039 -8.514 17.553 15 C 13 -0.3054 0.9521 -0.0111 0.8181 0.2684 0.5086 -0.4873 -0.1462 0.8609 -0.0254 -2.0E-4 0.0256 -13.535 -0.106 13.641 -4.83 -0.038 4.867 -4.515 -0.035 4.55 16 H 1 -0.1755 0.7823 -0.5977 0.0122 0.6088 0.7933 0.9844 0.1319 -0.1164 -0.0126 0.0011 0.0114 -6.696 0.612 6.084 -2.389 0.218 2.171 -2.234 0.204 2.03 17 H 1 0.0227 0.7337 -0.6791 0.8086 -0.4129 -0.4191 0.5879 0.5396 0.6027 -0.0912 -0.0689 0.1601 6.596 4.986 -11.582 2.354 1.779 -4.133 2.2 1.663 -3.863 18 O 17 0.5704 0.3284 0.7529 -0.4952 -0.5938 0.6342 -0.6553 0.7345 0.1761 -0.0063 -0.0045 0.0109 -0.85 -0.608 1.458 -0.303 -0.217 0.52 -0.284 -0.203 0.486 19 C 13 -0.1723 0.0966 0.9803 0.8179 0.5686 0.0877 -0.5489 0.8169 -0.177 -0.0023 -0.0018 0.004 -1.212 -0.945 2.157 -0.433 -0.337 0.77 -0.404 -0.315 0.719 20 H 1 -0.1159 0.3221 0.9396 0.5009 0.8358 -0.2248 0.8577 -0.4446 0.2582 -0.0035 -0.0023 0.0058 -1.875 -1.233 3.107 -0.669 -0.44 1.109 -0.625 -0.411 1.036 21 H 1 PT16223.100S 2025-07-12T00:09:35.000 -89.06497 -19.27958 -10.35194 -10.33609 -10.33428 -10.32841 -10.27825 -8.11336 -6.81502 -6.06706 -6.06427 -6.05919 -1.15044 -0.93967 -0.84970 -0.81593 -0.76742 -0.73090 -0.66144 -0.59403 -0.58703 -0.56534 -0.55132 -0.54152 -0.53432 -0.51688 -0.51072 -0.48497 -0.47284 -0.46502 -0.43229 -0.42261 -0.39748 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2.35857 2.40130 2.43717 2.48924 2.49907 2.50244 2.50345 2.51646 2.54222 2.65639 2.67485 2.72948 2.74035 2.76888 2.80771 2.85632 2.88513 2.90114 2.96531 2.97228 2.99554 2.99745 3.00668 3.07081 3.16243 3.17659 3.32037 3.46976 3.67338 -89.06499 -19.27887 -10.35184 -10.33580 -10.33353 -10.32413 -10.28027 -8.11333 -6.80841 -6.06714 -6.06440 -6.05894 -1.14753 -0.93780 -0.84617 -0.81487 -0.76779 -0.72831 -0.65730 -0.59146 -0.57669 -0.56254 -0.54938 -0.53913 -0.53334 -0.51042 -0.50843 -0.48350 -0.47146 -0.46403 -0.42739 -0.41518 -0.39275 -0.37725 -0.36896 -0.30408 0.05936 0.10353 0.11855 0.13572 0.14717 0.16106 0.17976 0.18075 0.18673 0.19336 0.20112 0.20778 0.21150 0.22265 0.23496 0.25514 0.25820 0.27098 0.28065 0.30188 0.35164 0.36972 0.39549 0.40233 0.42556 0.43754 0.47294 0.49068 0.52103 0.52914 0.55371 0.55983 0.57896 0.59380 0.60545 0.63533 0.64503 0.67097 0.67921 0.69585 0.71277 0.71525 0.72290 0.72718 0.73133 0.73934 0.74412 0.75130 0.76008 0.76834 0.77925 0.78825 0.80258 0.80914 0.81499 0.82926 0.84699 0.85293 0.87941 0.88751 0.90857 0.94593 0.95439 0.99862 1.04441 1.08226 1.12563 1.14418 1.15752 1.18791 1.19527 1.21663 1.28357 1.30769 1.33451 1.34530 1.39402 1.39934 1.41586 1.43914 1.44351 1.50027 1.51874 1.54010 1.58058 1.59333 1.59806 1.61878 1.66798 1.67903 1.73784 1.78238 1.79091 1.80721 1.81544 1.83267 1.85182 1.85838 1.87401 1.87964 1.90340 1.91391 1.92700 1.93498 1.95749 1.97424 1.98204 1.99061 2.02453 2.03195 2.05444 2.06328 2.06998 2.09991 2.10749 2.18202 2.21383 2.26295 2.27217 2.28120 2.34588 2.36192 2.40199 2.43685 2.49004 2.50001 2.50285 2.50422 2.51792 2.54579 2.66500 2.68367 2.72980 2.74079 2.76977 2.80834 2.85747 2.88672 2.90222 2.96615 2.97292 2.99618 2.99872 3.00708 3.07155 3.16448 3.17942 3.32224 3.47212 3.67548 2-A. -6.79513644e-01 1.68073097e+00 -5.18350044e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7272 4.2720 -0.1318 4.6098 -59.7241 -62.1552 -56.0824 3.9863 -3.1600 1.0685 -0.4035 -2.8346 3.2381 3.9863 -3.1600 1.0685 -47.7657 31.4237 -3.9473 -13.7290 26.3032 -1.0828 -0.0052 8.8395 -1.9724 4.1513 -1334.2224 -546.8676 -286.7310 3.7669 -13.6715 38.3680 -0.5147 -7.9235 8.3447 -335.3439 -263.9250 -143.2093 1.7324 -6.3004 12.2025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -696.6626853 0.776855 0. 0.750194 4.208E-9 2.151E-6 2.0604198,-2.6098687,0.549449,1.4037157,-2.4611195,2.5281062 C01 [X(C5H14B1O1S1)] -0.237821 1.7473547 -0.4236447 -0.000001332 -0.000003544 0.000002949 0.000001319 0.000000636 0.000000440 -0.000000875 -0.000001449 0.000001060 -0.000000083 -0.000001288 0.000001714 0.000001096 0.000006764 -0.000001033 0.000001408 -0.000001979 0.000001961 0.000000589 0.000000816 0.000000079 0.000001173 0.000001514 0.000001247 0.000000852 0.000000675 0.000001915 -0.000005793 -0.000005256 -0.000002906 0.000003288 0.000000638 -0.000000914 0.000000770 0.000000705 0.000000546 -0.000004533 0.000002915 0.000001272 -0.000000695 0.000001133 -0.000001080 0.000001762 -0.000002922 0.000000474 -0.000002479 -0.000001544 -0.000002631 0.000002707 0.000000454 -0.000001729 -0.000000010 -0.000001070 -0.000005601 -0.000000156 0.000001558 0.000002258 0.000000615 0.000001085 0.000001298 0.000000956 0.000001009 -0.000001310 -0.000000579 -0.000000850 -0.000000008 118.9289 AuxInfo=1/0/N:13,19,15,18;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBHHC3HC3HHOCHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s19;s19;s19;/rC:1.0273,1.0709,1.3514;.0439,1.0878,.8646;.9312,.7817,2.4051;1.526,2.0456,1.2726;2.0579,-.1854,.5596;1.7802,.2103,-1.188;2.1715,-.6375,-1.7647;.7033,.3345,-1.368;2.3375,1.1219,-1.442;1.1477,-1.8261,.868;1.7032,-2.7059,.2459;.8779,-1.9075,2.0459;-1.176,-1.6887,-.3215;-.5847,-1.8281,-1.2267;-1.8503,-.5421,-.1033;-2.5389,-.4022,.7406;-1.4122,-2.5715,.2711;-1.5537,.5993,-.8061;-2.634,1.4658,-1.0215;-2.2479,2.3618,-1.5253;-3.4062,.9999,-1.6586;-3.1062,1.7711,-.0689; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 60 C1[X(C5H14BOS)] 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 0 118.9289 AuxInfo=1/0/N:13,19,15,18;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBHHC3HC3HHOCHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s19;s19;s19;/rC:1.0273,1.0709,1.3514;.0439,1.0878,.8646;.9312,.7817,2.4051;1.526,2.0456,1.2727;2.0579,-.1854,.5596;1.7802,.2103,-1.188;2.1715,-.6375,-1.7647;.7033,.3345,-1.368;2.3375,1.1219,-1.442;1.1477,-1.8261,.868;1.7032,-2.7059,.2459;.8779,-1.9075,2.0459;-1.176,-1.6887,-.3215;-.5847,-1.8281,-1.2267;-1.8503,-.5421,-.1033;-2.5389,-.4022,.7406;-1.4122,-2.5715,.2711;-1.5537,.5993,-.8061;-2.634,1.4658,-1.0215;-2.2479,2.3618,-1.5253;-3.4062,.9999,-1.6586;-3.1062,1.7711,-.0689; 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 12 1 1 1 32 12 1 1 1 11 1 1 12 1 12 1 1 16 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 1 1 1 3 1 1 0 1 0 1 1 0 0 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_BH2_OMe_TS_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 6 6 10 10 10 13 13 13 15 15 18 19 19 19 2 3 4 5 6 10 7 8 9 11 12 13 14 15 17 16 18 19 20 21 22 1.0974 1.0969 1.0977 1.8076 1.8133 1.9014 1.0975 1.0989 1.0982 1.2123 1.2112 2.6141 1.0902 1.3479 1.0892 1.0982 1.3728 1.4015 1.098 1.1042 1.1062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 11 11 12 10 10 10 14 14 15 13 13 16 15 18 18 18 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 18 19 19 19 19 19 19 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 11 12 13 12 13 13 14 15 17 15 17 17 16 18 18 19 20 21 22 21 22 22 110.5925 111.1978 109.1036 110.0501 106.7085 109.0677 100.5578 104.8191 105.743 106.4566 109.4284 109.0457 110.527 109.8033 111.4423 108.8845 108.8073 107.8394 123.5314 102.2368 104.3598 83.625 114.5631 84.4078 120.9676 117.7534 119.534 123.125 121.0822 115.0213 115.2254 107.6995 111.5237 111.553 108.9911 108.6607 108.347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 5 11 11 11 12 12 12 10 10 14 14 17 17 13 16 15 15 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 19 19 19 6 10 6 10 6 10 7 8 9 7 8 9 11 12 13 11 12 13 14 15 17 14 15 17 14 15 17 16 18 16 18 16 18 19 19 20 21 22 47.4573 -62.1032 166.9684 57.4078 -74.1835 176.256 -166.9531 -47.4881 74.6423 -58.1175 61.3474 -176.5221 172.8872 -49.9533 62.6802 67.1337 -155.7068 -43.0733 74.6826 -46.5294 -166.5181 -40.0077 -161.2196 78.7917 -169.724 69.064 -50.9246 -89.043 80.3905 173.3777 -17.1888 8.7622 178.1957 149.3574 -40.4002 176.0008 -64.4574 56.8467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01541 0.00084 0.00266 0.00338 0.00467 0.00480 0.00483 0.01309 0.01909 0.01973 0.02023 0.02699 0.02717 0.03206 0.04076 0.04351 0.05201 0.05481 0.05571 0.05637 0.05720 0.05834 0.07028 0.08603 0.08676 0.09540 0.11144 0.11424 0.11875 0.12282 0.13057 0.13700 0.13961 0.15628 0.15772 0.17821 0.18498 0.18951 0.21019 0.22618 0.23041 0.23442 0.23636 0.23698 0.32594 0.32830 0.33236 0.35004 0.35029 0.35103 0.35158 0.35243 0.35458 0.35619 0.37072 0.37391 0.37497 0.40566 0.44504 0.57390 R12 D31 D32 A22 D30 1 0.90341 0.21346 -0.18014 -0.15185 0.13629 D33 D28 A24 D17 R14 Angle between quadratic step and forces= 73.07 degrees. 1 2 0.00016483 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.07383 2.07281 2.07438 3.41587 3.42657 3.59312 2.07393 2.07655 2.07530 2.29090 2.28878 4.93996 2.06012 2.54723 2.05825 2.07530 2.59422 2.64849 2.07497 2.08673 2.09046 1.93020 1.94077 1.90422 1.92074 1.86242 1.90359 1.75506 1.82944 1.84556 1.85802 1.90989 1.90321 1.92906 1.91643 1.94503 1.90039 1.89905 1.88215 2.15603 1.78437 1.82142 1.45953 1.99950 1.47319 2.11128 2.05518 2.08626 2.14894 2.11328 2.00750 2.01106 1.87971 1.94646 1.94697 1.90225 1.89649 1.89101 0.82829 -1.08391 2.91415 1.00196 -1.29475 3.07625 -2.91388 -0.82882 1.30275 -1.01434 1.07071 -3.08089 3.01745 -0.87185 1.09398 1.17170 -2.71760 -0.75177 1.30346 -0.81209 -2.90629 -0.69827 -2.81381 1.37517 -2.96224 1.20539 -0.88880 -1.55409 1.40308 3.02601 -0.30000 0.15293 3.11010 2.60678 -0.70512 3.07179 -1.12499 0.99216 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00006 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00007 0.00004 -0.00004 0.00009 0.00008 -0.00000 0.00008 -0.00003 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 -0.00014 -0.00018 -0.00014 -0.00018 -0.00014 0.00010 0.00008 0.00009 0.00009 0.00007 0.00008 0.00001 -0.00016 -0.00008 -0.00001 -0.00018 -0.00009 0.00006 0.00008 0.00007 0.00009 0.00010 0.00009 0.00004 0.00006 0.00005 -0.00005 -0.00002 -0.00009 -0.00006 -0.00004 -0.00000 0.00039 0.00042 -0.00034 -0.00034 -0.00034 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00006 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00007 0.00004 -0.00004 0.00009 0.00008 -0.00000 0.00008 -0.00003 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 -0.00014 -0.00018 -0.00014 -0.00018 -0.00014 0.00010 0.00008 0.00009 0.00009 0.00007 0.00008 0.00001 -0.00016 -0.00008 -0.00001 -0.00018 -0.00009 0.00006 0.00008 0.00007 0.00009 0.00010 0.00009 0.00004 0.00006 0.00005 -0.00005 -0.00002 -0.00009 -0.00006 -0.00004 -0.00000 0.00039 0.00042 -0.00034 -0.00034 -0.00034 2.07383 2.07281 2.07438 3.41587 3.42655 3.59317 2.07393 2.07655 2.07530 2.29091 2.28879 4.93984 2.06011 2.54723 2.05824 2.07529 2.59422 2.64848 2.07497 2.08673 2.09046 1.93020 1.94077 1.90422 1.92074 1.86241 1.90359 1.75510 1.82943 1.84552 1.85802 1.90988 1.90322 1.92905 1.91643 1.94504 1.90032 1.89898 1.88220 2.15599 1.78445 1.82150 1.45953 1.99958 1.47316 2.11126 2.05518 2.08628 2.14895 2.11328 2.00750 2.01107 1.87971 1.94646 1.94697 1.90225 1.89649 1.89101 0.82812 -1.08404 2.91397 1.00181 -1.29492 3.07611 -2.91378 -0.82874 1.30284 -1.01425 1.07079 -3.08081 3.01746 -0.87201 1.09390 1.17170 -2.71777 -0.75186 1.30352 -0.81201 -2.90622 -0.69818 -2.81371 1.37527 -2.96220 1.20545 -0.88876 -1.55415 1.40306 3.02592 -0.30006 0.15289 3.11010 2.60717 -0.70469 3.07146 -1.12533 0.99183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000531 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.398926e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 6 6 10 10 10 13 13 13 15 15 18 19 19 19 2 3 4 5 6 10 7 8 9 11 12 13 14 15 17 16 18 19 20 21 22 1.0974 1.0969 1.0977 1.8076 1.8133 1.9014 1.0975 1.0989 1.0982 1.2123 1.2112 2.6141 1.0902 1.3479 1.0892 1.0982 1.3728 1.4015 1.098 1.1042 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 11 11 12 10 10 10 14 14 15 13 13 16 15 18 18 18 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 18 19 19 19 19 19 19 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 11 12 13 12 13 13 14 15 17 15 17 17 16 18 18 19 20 21 22 21 22 22 110.5925 111.1978 109.1036 110.0501 106.7085 109.0677 100.5578 104.8191 105.743 106.4566 109.4284 109.0457 110.527 109.8033 111.4423 108.8845 108.8073 107.8394 123.5314 102.2368 104.3598 83.625 114.5631 84.4078 120.9676 117.7534 119.534 123.125 121.0822 115.0213 115.2254 107.6995 111.5237 111.553 108.9911 108.6607 108.347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 5 11 11 11 12 12 12 10 10 14 14 17 17 13 16 15 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 19 19 6 10 6 10 6 10 7 8 9 7 8 9 11 12 13 11 12 13 14 15 17 14 15 17 14 15 17 16 18 16 18 16 18 19 19 20 21 47.4573 -62.1032 166.9684 57.4078 -74.1835 176.256 -166.9531 -47.4881 74.6423 -58.1175 61.3474 -176.5221 172.8872 -49.9533 62.6802 67.1337 -155.7068 -43.0733 74.6826 -46.5294 -166.5181 -40.0077 -161.2196 78.7917 -169.724 69.064 -50.9246 -89.043 80.3905 173.3777 -17.1888 8.7622 178.1957 149.3574 -40.4002 176.0008 -64.4574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 194 A 186 A 186 310 194 37 36 458.3739785983 22 22 22 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 -0.0136107441 0.000000 1.097424 0.000000 1.096884 1.803955 0.000000 1.097713 1.811213 1.798259 0.000000 1.807602 2.402126 2.368684 2.401840 0.000000 2.785044 2.828112 3.736071 3.080265 1.813265 0.000000 3.733424 3.796968 4.576069 4.103849 2.370630 1.097477 0.000000 2.835997 2.446869 3.806438 3.252384 2.412670 1.098863 1.804911 0.000000 3.085842 3.253018 4.110193 2.980111 2.406992 1.098203 1.796431 1.815449 0.000000 2.939535 3.115974 3.034868 3.911143 1.901396 2.962117 3.064660 3.140954 3.929646 0.000000 3.992925 4.186699 4.173957 4.864428 2.564581 3.250572 2.922354 3.584502 4.231212 1.212294 0.000000 3.061955 3.326083 2.713641 4.079855 2.562633 3.969587 4.219881 4.088053 4.844902 1.211168 2.135118 0.000000 3.907536 3.256404 4.240071 4.877236 3.673458 3.618879 3.793917 2.953062 4.636755 2.614113 3.105902 3.141811 0.000000 4.201193 3.643033 4.722285 5.070311 3.587873 3.122436 3.050226 2.521137 4.157916 2.718307 2.858964 3.585457 1.090166 0.000000 3.605348 2.679821 3.972607 4.470889 3.979993 3.863066 4.352510 2.981455 4.700891 3.402948 4.175079 3.731766 1.347937 2.125474 0.000000 3.906557 2.984392 4.026707 4.774789 4.605483 4.769699 5.340474 3.937222 5.555737 3.954140 4.852605 3.955274 2.154264 3.118145 1.098200 0.000000 4.515036 3.982869 4.614123 5.563638 4.221127 4.478692 4.552754 3.950579 5.534946 2.732213 3.118369 2.972402 1.089177 1.865642 2.109657 2.489214 0.000000 3.396861 2.362649 4.064465 3.987151 3.940058 3.378172 4.040508 2.340953 3.977270 3.997797 4.757948 4.508871 2.369005 2.647292 1.372804 2.089482 3.351740 0.000000 4.380805 3.297147 4.992018 4.785866 5.219153 4.592271 5.298002 3.540829 5.001039 5.357949 6.149813 5.755055 3.544888 3.884766 2.342818 2.569700 4.411720 1.401519 0.000000 4.546290 3.547810 5.296381 4.708577 5.419837 4.579126 5.346428 3.583905 4.750800 5.898834 6.665560 6.383603 4.359387 4.517820 3.257704 3.585880 5.316271 2.026239 1.098026 0.000000 5.359239 4.275247 5.947700 5.832029 6.015118 5.267249 5.814060 4.173193 5.749073 5.925217 6.592890 6.366284 3.740328 4.018094 2.686574 2.911080 4.522709 2.078275 1.104249 1.792810 0.000000 4.426458 3.355829 4.837422 4.830370 5.557956 5.250334 6.044167 4.273700 5.651630 5.649222 6.578261 5.820429 3.969874 4.544593 2.632413 2.387551 4.673762 2.080168 1.106224 1.790722 1.792237 0.000000 C5H14BOS(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 0 118.9289 AuxInfo=1/0/N:13,19,15,18;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBHHC3HC3HHOCHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s19;s19;s19;/rC:1.0538,1.1509,1.2721;-.01,.9934,1.0534;1.312,.7328,2.2528;1.3126,2.2171,1.2376;2.0467,.2623,.0507;1.2236,.7734,-1.482;1.5957,.108,-2.2715;.1362,.6642,-1.3668;1.5011,1.8114,-1.7088;1.5934,-1.5682,.2941;2.1136,-2.2215,-.5847;1.6823,-1.8393,1.4712;-.9501,-1.8416,-.2438;-.6181,-1.7398,-1.2772;-1.7458,-.9134,.3238;-2.1866,-1.0306,1.3228;-.837,-2.815,.2317;-1.8827,.336,-.2283;-3.1267,.9475,-.0214;-3.0767,1.9584,-.4469;-3.9402,.3888,-.5169;-3.3657,1.0283,1.0557; 2.2325979 0.9229344 0.8099010 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -696.662685286009 -696.662685286 1 0.7769 6.922488238253e+02 -2.554408905789e+03 7.071370288236e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572783604 LenY= 1572745527 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. 0.7769 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6578 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620453862. 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= 17391 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. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.58D-14 1.45D-09 XBig12= 1.14D+02 5.54D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.58D-14 1.45D-09 XBig12= 9.75D+00 4.73D-01. 66 vectors produced by pass 2 Test12= 1.58D-14 1.45D-09 XBig12= 5.42D-01 1.23D-01. 66 vectors produced by pass 3 Test12= 1.58D-14 1.45D-09 XBig12= 8.40D-03 9.65D-03. 66 vectors produced by pass 4 Test12= 1.58D-14 1.45D-09 XBig12= 7.55D-05 7.72D-04. 66 vectors produced by pass 5 Test12= 1.58D-14 1.45D-09 XBig12= 7.22D-07 7.76D-05. 66 vectors produced by pass 6 Test12= 1.58D-14 1.45D-09 XBig12= 9.01D-09 8.53D-06. 27 vectors produced by pass 7 Test12= 1.58D-14 1.45D-09 XBig12= 8.22D-11 1.00D-06. 3 vectors produced by pass 8 Test12= 1.58D-14 1.45D-09 XBig12= 5.94D-13 7.56D-08. 3 vectors produced by pass 9 Test12= 1.58D-14 1.45D-09 XBig12= 4.25D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 495 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.713 -8.781 101.081 -3.092 -0.700 87.912 114.828 -10.755 107.210 -4.069 0.258 97.270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C H H H S C H H H B H H C H C H H O C H H H 13 1 1 1 33 13 1 1 1 11 1 1 13 1 13 1 1 17 13 1 1 1 0.01739 -0.00018 -0.00033 -0.00045 0.00861 0.05042 -0.00048 -0.00031 -0.00035 0.20770 -0.00564 -0.00766 -0.01932 0.00672 0.06800 -0.00401 0.00443 0.01059 0.00948 -0.00009 0.00020 0.00058 19.55169 -0.79334 -1.48923 -2.02142 2.95733 56.68536 -2.15487 -1.40062 -1.58050 297.92017 -25.21446 -34.24478 -21.72011 30.05693 76.44518 -17.91324 19.80947 -6.42140 10.66117 -0.39510 0.88252 2.59298 6.97653 -0.28308 -0.53139 -0.72129 1.05525 20.22675 -0.76891 -0.49978 -0.56396 106.30532 -8.99715 -12.21939 -7.75028 10.72506 27.27754 -6.39189 7.06851 -2.29132 3.80417 -0.14098 0.31491 0.92524 6.52174 -0.26463 -0.49675 -0.67427 0.98646 18.90820 -0.71879 -0.46720 -0.52720 99.37547 -8.41064 -11.42283 -7.24505 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-0.002598 -0.003057 -0.003297 -0.008708 -0.000595 0.000385 -0.000289 -0.049476 0.017078 -0.001664 0.001959 0.000162 0.104922 -0.010047 0.010601 -0.084795 0.007826 0.218215 -0.010894 -0.002612 0.081467 -0.002553 0.000650 0.001932 -0.001780 0.010072 0.003550 0.004657 0.002677 -0.024338 -0.016922 -0.002468 -0.005314 -0.004672 -0.003701 0.026091 -0.015174 -0.020692 0.002538 0.090885 -0.002977 0.006247 0.085543 0.001545 -0.000888 -0.001298 0.001863 0.7523 -0.3045 0.5842 0.5437 0.7877 -0.2896 -0.372 0.5355 0.7582 -0.0111 -0.0057 0.0168 -1.488 -0.761 2.249 -0.531 -0.272 0.803 -0.496 -0.254 0.75 1 C 13 0.0282 -0.3363 0.9413 0.9661 0.2509 0.0607 -0.2566 0.9077 0.332 -0.006 5.0E-4 0.0055 -3.191 0.272 2.919 -1.139 0.097 1.042 -1.064 0.091 0.974 2 H 1 0.386 0.6861 -0.6166 0.9218 -0.3121 0.2298 0.0348 0.6571 0.753 -0.0034 -0.0027 0.0061 -1.804 -1.463 3.267 -0.644 -0.522 1.166 -0.602 -0.488 1.09 3 H 1 0.3218 -0.3363 0.8851 0.9466 0.0934 -0.3087 0.0212 0.9371 0.3484 -0.0032 -0.002 0.0051 -1.69 -1.05 2.741 -0.603 -0.375 0.978 -0.564 -0.35 0.914 4 H 1 0.7849 -0.3908 0.4808 -0.2679 0.4856 0.8321 0.5587 0.7819 -0.2765 -0.0975 -0.0348 0.1323 -3.997 -1.426 5.424 -1.426 -0.509 1.935 -1.333 -0.476 1.809 5 S 33 0.8009 -0.3964 -0.4487 0.5012 0.8539 0.1403 0.3276 -0.3373 0.8826 -0.0206 -0.0171 0.0377 -2.759 -2.296 5.055 -0.985 -0.819 1.804 -0.92 -0.766 1.686 6 C 13 0.9855 0.0503 0.1619 -0.0915 0.9618 0.2581 -0.1427 -0.2691 0.9525 -0.0047 -0.0024 0.0071 -2.513 -1.292 3.806 -0.897 -0.461 1.358 -0.838 -0.431 1.269 7 H 1 -0.0142 0.6739 0.7387 0.8358 0.4136 -0.3612 -0.5489 0.6122 -0.5691 -0.0063 1.0E-4 0.0062 -3.367 0.068 3.299 -1.201 0.024 1.177 -1.123 0.023 1.1 8 H 1 -0.6184 0.4672 0.6319 0.7816 0.2814 0.5567 0.0823 0.8381 -0.5392 -0.0041 -0.0026 0.0067 -2.192 -1.404 3.596 -0.782 -0.501 1.283 -0.731 -0.468 1.2 9 H 1 0.0296 0.9993 0.0234 -0.2006 -0.017 0.9795 0.9792 -0.0337 0.2 -0.1811 -0.1774 0.3585 -31.003 -30.37 61.372 -11.063 -10.837 21.899 -10.341 -10.13 20.472 10 B 11 0.13 0.8154 -0.5642 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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)|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) 0 2-A -696.6626853 0.776855 0. 0.750194 1.379E-9 2.152E-6 0.1825994 0.19506 -696.4676253 -696.4666811 -696.5192365 2.0604202,-2.609869,0.5494488,1.403716,-2.4611198,2.5281063 C01 [X(C5H14B1O1S1)] -0.2378213 1.7473549 -0.4236449 -0.0353281 0.0115099 0.0042898 -0.0346636 0.0155778 0.0532422 -0.0648288 0.086848 -0.04934 0.0627833 0.068 0.0439505 0.026513 0.0354277 -0.0368675 0.0259499 -0.0031877 0.0762407 0.0881673 0.0285001 0.0286949 0.0258404 0.066696 0.0204802 0.0174519 -0.0013474 -0.0022122 0.0457104 -0.0251821 0.0244164 -0.0354622 -0.0744816 -0.0361316 0.0242021 -0.0013157 0.0807923 -0.044333 -0.1788605 -0.0105691 0.06565 0.1276711 -0.0061719 -0.119822 -0.0737524 0.2082248 -0.0142371 0.0591132 -0.0569929 -0.0343863 -0.075429 -0.0192307 0.1002065 -0.0126412 0.0412669 0.0949088 0.0229741 0.0065902 0.044591 0.0358933 -0.0368683 0.0076757 -0.0180363 0.0167927 0.119125 0.0163163 -0.0309308 0.0005194 0.0747399 0.0238705 0.0238906 0.0198363 -0.0035056 0.0503752 -0.0578738 0.0078487 -0.0851248 -0.0212351 0.0716647 0.0301503 0.0435155 0.0036496 -0.4810667 0.0836453 -0.216296 -0.0282604 0.2499448 -0.0109002 -0.3366985 0.0047015 0.018034 -0.1447404 0.1137657 0.076174 0.0699243 -0.2682251 -0.0407022 0.0947089 -0.0567334 -0.0940988 -0.0091625 -0.0128169 0.0157349 -0.0347101 -0.144921 0.0125499 0.0210063 0.0791156 -0.3053736 0.9384047 -0.0925132 0.2798587 -0.4713707 -0.2064135 -0.1628386 0.1916024 -0.0825926 -0.0173752 -0.0229616 0.0290327 0.0344557 -0.0507102 0.0701977 0.0075473 -0.0086459 0.0058814 -0.0240226 -0.9127797 0.2116801 -0.5109029 0.0643642 0.900054 -0.1044211 -0.0069637 -0.4282526 0.3280496 0.1272536 -0.0243484 0.1303209 0.1084194 -0.0138395 -0.0196938 0.1800896 -0.0059744 -0.0028363 0.0136507 -0.0147849 0.0162549 -0.0347043 0.0255596 0.0128516 -0.0251949 0.0400883 0.0417506 -0.5743651 0.1135681 0.0155546 0.9415665 -1.3738689 0.4016177 -0.2688642 0.4559752 -0.5735892 0.8919973 -0.4628598 0.2214108 -0.5479787 0.6743673 -0.1410528 0.0918782 -0.0289106 0.3784626 0.0179988 -0.0590811 0.0395321 0.0403083 -0.0910782 0.0856502 -0.0019558 0.0815679 0.0276726 -0.1539414 0.0752095 -0.1214033 -0.0854219 -0.0050565 -0.0767666 -0.0921713 -0.0200184 -0.0270378 -0.0574596 0.0950057 0.0020078 0.0550964 -0.0015806 0.0021711 0.1163328 -0.0847667 -0.1215451 119.7822629|-12.0284954|104.8887445|7.1515501|-6.1866009|90.034079 -0.000001335 -0.000003545 0.000002951 0.000001327 0.000000638 0.000000445 -0.000000875 -0.000001448 0.000001055 -0.000000085 -0.000001293 0.000001714 0.000001088 0.000006771 -0.000001042 0.000001402 -0.000001984 0.000001959 0.000000585 0.000000824 0.000000084 0.000001193 0.000001511 0.000001250 0.000000847 0.000000670 0.000001916 -0.000005786 -0.000005253 -0.000002904 0.000003291 0.000000636 -0.000000913 0.000000766 0.000000705 0.000000546 -0.000004539 0.000002919 0.000001266 -0.000000693 0.000001133 -0.000001080 0.000001762 -0.000002929 0.000000480 -0.000002476 -0.000001543 -0.000002634 0.000002707 0.000000453 -0.000001727 -0.000000014 -0.000001070 -0.000005604 -0.000000168 0.000001568 0.000002258 0.000000615 0.000001081 0.000001302 0.000000963 0.000001011 -0.000001306 -0.000000575 -0.000000854 -0.000000015 118.9289 AuxInfo=1/0/N:13,19,15,18;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBHHC3HC3HHOCHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s19;s19;s19;/rC:1.0273,1.0709,1.3514;.0439,1.0878,.8646;.9312,.7817,2.4051;1.526,2.0456,1.2726;2.0579,-.1854,.5596;1.7802,.2103,-1.188;2.1715,-.6375,-1.7647;.7033,.3345,-1.368;2.3375,1.1219,-1.442;1.1477,-1.8261,.868;1.7032,-2.7059,.2459;.8779,-1.9075,2.0459;-1.176,-1.6887,-.3215;-.5847,-1.8281,-1.2267;-1.8503,-.5421,-.1033;-2.5389,-.4022,.7406;-1.4122,-2.5715,.2711;-1.5537,.5993,-.8061;-2.634,1.4658,-1.0215;-2.2479,2.3618,-1.5253;-3.4062,.9999,-1.6586;-3.1062,1.7711,-.0689; Gaussian 16 12-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C5H14BOS)] 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 0 118.9289 AuxInfo=1/0/N:13,19,15,18;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBHHC3HC3HHOCHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s19;s19;s19;/rC:1.0273,1.0709,1.3514;.0439,1.0878,.8646;.9312,.7817,2.4051;1.526,2.0456,1.2727;2.0579,-.1854,.5596;1.7802,.2103,-1.188;2.1715,-.6375,-1.7647;.7033,.3345,-1.368;2.3375,1.1219,-1.442;1.1477,-1.8261,.868;1.7032,-2.7059,.2459;.8779,-1.9075,2.0459;-1.176,-1.6887,-.3215;-.5847,-1.8281,-1.2267;-1.8503,-.5421,-.1033;-2.5389,-.4022,.7406;-1.4122,-2.5715,.2711;-1.5537,.5993,-.8061;-2.634,1.4658,-1.0215;-2.2479,2.3618,-1.5253;-3.4062,.9999,-1.6586;-3.1062,1.7711,-.0689; chk=SMe2_BH2_OMe_TS_2.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 12 1 1 1 32 12 1 1 1 11 1 1 12 1 12 1 1 16 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 1 1 1 3 1 1 0 1 0 1 1 0 0 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_BH2_OMe_TS_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 510 A 455 A 455 664 510 37 36 458.3739785983 22 22 22 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 -0.0136107441 0.000000 1.097424 0.000000 1.096884 1.803955 0.000000 1.097713 1.811213 1.798259 0.000000 1.807602 2.402126 2.368684 2.401840 0.000000 2.785044 2.828112 3.736071 3.080265 1.813265 0.000000 3.733424 3.796968 4.576069 4.103849 2.370630 1.097477 0.000000 2.835997 2.446869 3.806438 3.252384 2.412670 1.098863 1.804911 0.000000 3.085842 3.253018 4.110193 2.980111 2.406992 1.098203 1.796431 1.815449 0.000000 2.939535 3.115974 3.034868 3.911143 1.901396 2.962117 3.064660 3.140954 3.929646 0.000000 3.992925 4.186699 4.173957 4.864428 2.564581 3.250572 2.922354 3.584502 4.231212 1.212294 0.000000 3.061955 3.326083 2.713641 4.079855 2.562633 3.969587 4.219881 4.088053 4.844902 1.211168 2.135118 0.000000 3.907536 3.256404 4.240071 4.877236 3.673458 3.618879 3.793917 2.953062 4.636755 2.614113 3.105902 3.141811 0.000000 4.201193 3.643033 4.722285 5.070311 3.587873 3.122436 3.050226 2.521137 4.157916 2.718307 2.858964 3.585457 1.090166 0.000000 3.605348 2.679821 3.972607 4.470889 3.979993 3.863066 4.352510 2.981455 4.700891 3.402948 4.175079 3.731766 1.347937 2.125474 0.000000 3.906557 2.984392 4.026707 4.774789 4.605483 4.769699 5.340474 3.937222 5.555737 3.954140 4.852605 3.955274 2.154264 3.118145 1.098200 0.000000 4.515036 3.982869 4.614123 5.563638 4.221127 4.478692 4.552754 3.950579 5.534946 2.732213 3.118369 2.972402 1.089177 1.865642 2.109657 2.489214 0.000000 3.396861 2.362649 4.064465 3.987151 3.940058 3.378172 4.040508 2.340953 3.977270 3.997797 4.757948 4.508871 2.369005 2.647292 1.372804 2.089482 3.351740 0.000000 4.380805 3.297147 4.992018 4.785866 5.219153 4.592271 5.298002 3.540829 5.001039 5.357949 6.149813 5.755055 3.544888 3.884766 2.342818 2.569700 4.411720 1.401519 0.000000 4.546290 3.547810 5.296381 4.708577 5.419837 4.579126 5.346428 3.583905 4.750800 5.898834 6.665560 6.383603 4.359387 4.517820 3.257704 3.585880 5.316271 2.026239 1.098026 0.000000 5.359239 4.275247 5.947700 5.832029 6.015118 5.267249 5.814060 4.173193 5.749073 5.925217 6.592890 6.366284 3.740328 4.018094 2.686574 2.911080 4.522709 2.078275 1.104249 1.792810 0.000000 4.426458 3.355829 4.837422 4.830370 5.557956 5.250334 6.044167 4.273700 5.651630 5.649222 6.578261 5.820429 3.969874 4.544593 2.632413 2.387551 4.673762 2.080168 1.106224 1.790722 1.792237 0.000000 C5H14BOS(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 0 118.9289 AuxInfo=1/0/N:13,19,15,18;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBHHC3HC3HHOCHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s19;s19;s19;/rC:1.0538,1.1509,1.2721;-.01,.9934,1.0534;1.312,.7328,2.2528;1.3126,2.2171,1.2376;2.0467,.2623,.0507;1.2236,.7734,-1.482;1.5957,.108,-2.2715;.1362,.6642,-1.3668;1.5011,1.8114,-1.7088;1.5934,-1.5682,.2941;2.1136,-2.2215,-.5847;1.6823,-1.8393,1.4712;-.9501,-1.8416,-.2438;-.6181,-1.7398,-1.2772;-1.7458,-.9134,.3238;-2.1866,-1.0306,1.3228;-.837,-2.815,.2317;-1.8827,.336,-.2283;-3.1267,.9475,-.0214;-3.0767,1.9584,-.4469;-3.9402,.3888,-.5169;-3.3657,1.0283,1.0557; 2.2325979 0.9229344 0.8099010 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 509 509 509 509 509 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -696.942552579864 -697.039888938847 -0.097336358983 -697.141417270095 -0.101528331248 -697.141633359200 -0.000216089105 -697.141671112451 -0.000037753251 -697.141682081504 -0.000010969052 -697.141683581316 -0.000001499812 -697.141684210563 -0.000000629247 -697.141684482965 -0.000000272402 -697.141684621518 -0.000000138553 -697.141684653804 -0.000000032286 -697.141684662331 -0.000000008526 -697.141684663786 -0.000000001455 -697.141684664075 -0.000000000289 -697.141684664099 -0.000000000024 -697.141684664102 -0.000000000003 -697.141684664 16 0.7753 6.946630718845e+02 -2.557811121447e+03 7.076459970438e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572332636 LenY= 1572072026 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. 0.7753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C H H H S C H H H B H H C H C H H O C H H H 13 1 1 1 33 13 1 1 1 11 1 1 13 1 13 1 1 17 13 1 1 1 0.01406 -0.00019 -0.00038 -0.00046 0.00755 0.04062 -0.00058 -0.00031 -0.00035 0.13061 -0.00565 -0.00783 0.00314 0.00688 0.02437 -0.00381 0.00444 0.00472 0.00752 -0.00006 0.00016 0.00049 15.80322 -0.85105 -1.71815 -2.06732 2.59202 45.66481 -2.57882 -1.39482 -1.56893 187.34635 -25.26654 -35.00423 3.52780 30.73196 27.39474 -17.04498 19.85327 -2.85943 8.45052 -0.25693 0.71668 2.19305 5.63898 -0.30368 -0.61308 -0.73767 0.92490 16.29434 -0.92019 -0.49771 -0.55983 66.84984 -9.01573 -12.49038 1.25881 10.96593 9.77513 -6.08207 7.08414 -1.02032 3.01536 -0.09168 0.25573 0.78254 5.27139 -0.28388 -0.57311 -0.68958 0.86460 15.23214 -0.86020 -0.46526 -0.52334 62.49202 -8.42801 -11.67615 1.17675 10.25108 9.13790 -5.68559 6.62234 -0.95380 2.81879 -0.08570 0.23906 0.73152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.005969 0.000881 -0.002850 -0.002145 -0.044690 -0.013701 -0.004490 0.001832 -0.003111 0.347666 0.011005 0.004260 -0.106838 0.007634 0.199914 0.004924 0.009440 0.008777 0.001238 0.000084 0.003474 0.001050 -0.000620 0.003638 0.000632 0.004230 0.090082 -0.012265 -0.001938 -0.000570 0.003493 -0.184289 -0.012800 -0.029286 0.058001 0.000056 -0.130846 -0.021906 -0.006146 -0.014027 0.003529 0.001932 -0.000754 0.000619 0.006589 -0.004519 0.002218 -0.002086 -0.045393 0.025966 0.006428 -0.001263 -0.000382 -0.163377 0.001795 0.025027 0.048837 -0.007691 -0.069068 0.016982 -0.003294 0.005250 -0.004768 -0.002015 -0.002719 -0.001669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.003025 -0.001316 -0.000112 0.000177 0.110191 -0.004610 0.000247 -0.002010 0.001058 -0.014274 -0.012361 0.000270 -0.079700 -0.001858 0.167918 0.009505 0.003193 0.071991 -0.007257 -0.002489 -0.002914 -0.003160 -0.009335 -0.000811 0.000188 -0.000411 -0.058856 0.017454 -0.001494 0.002237 0.000330 0.108007 -0.008617 0.009762 -0.084913 0.007366 0.218114 -0.009794 -0.002969 0.082112 -0.002557 0.000636 0.001785 -0.001715 0.009886 0.003570 0.004646 0.002858 -0.036713 -0.016102 -0.002347 -0.005290 -0.004765 -0.003719 0.026306 -0.015186 -0.020779 0.002347 0.091609 -0.002461 0.005691 0.087067 0.001661 -0.000854 -0.001306 0.001781 0.7773 -0.29 0.5583 0.5031 0.8193 -0.2749 -0.3777 0.4945 0.7828 -0.0115 -0.0058 0.0173 -1.549 -0.777 2.327 -0.553 -0.277 0.83 -0.517 -0.259 0.776 1 C 13 0.0452 -0.3455 0.9373 0.9485 0.3095 0.0683 -0.3137 0.8859 0.3417 -0.0059 4.0E-4 0.0055 -3.134 0.21 2.924 -1.118 0.075 1.043 -1.045 0.07 0.975 2 H 1 0.3698 0.7083 -0.6013 0.9291 -0.2874 0.2328 0.008 0.6447 0.7644 -0.0034 -0.0028 0.0061 -1.798 -1.477 3.276 -0.642 -0.527 1.169 -0.6 -0.493 1.093 3 H 1 0.3473 -0.3378 0.8748 0.9378 0.1228 -0.3249 0.0023 0.9332 0.3595 -0.0034 -0.002 0.0053 -1.789 -1.056 2.845 -0.638 -0.377 1.015 -0.597 -0.352 0.949 4 H 1 0.8207 -0.3449 0.4554 -0.2785 0.4546 0.8461 0.4988 0.8212 -0.2771 -0.1237 -0.0457 0.1694 -5.07 -1.876 6.945 -1.809 -0.669 2.478 -1.691 -0.626 2.317 5 S 33 0.819 -0.375 -0.4343 0.4707 0.8719 0.1348 0.3282 -0.3148 0.8906 -0.0208 -0.0172 0.0381 -2.798 -2.314 5.111 -0.998 -0.826 1.824 -0.933 -0.772 1.705 6 C 13 0.9898 0.0298 0.1393 -0.0633 0.968 0.2427 -0.1276 -0.2491 0.96 -0.0047 -0.0025 0.0072 -2.504 -1.357 3.861 -0.893 -0.484 1.378 -0.835 -0.453 1.288 7 H 1 -0.0358 0.6758 0.7363 0.8333 0.4269 -0.3513 -0.5517 0.6009 -0.5784 -0.0062 -1.0E-4 0.0064 -3.322 -0.075 3.397 -1.185 -0.027 1.212 -1.108 -0.025 1.133 8 H 1 -0.6146 0.4721 0.632 0.7857 0.2946 0.544 0.0706 0.8309 -0.552 -0.0043 -0.0025 0.0067 -2.275 -1.326 3.601 -0.812 -0.473 1.285 -0.759 -0.442 1.201 9 H 1 -0.1477 0.574 0.8054 0.1354 0.8184 -0.5584 0.9797 -0.0266 0.1986 -0.1858 -0.1841 0.3699 -31.817 -31.523 63.34 -11.353 -11.248 22.601 -10.613 -10.515 21.128 10 B 11 0.1131 0.8084 -0.5777 0.8118 0.26 0.5228 -0.5728 0.5281 0.6269 -0.0333 0.0015 0.0318 -17.783 0.799 16.984 -6.345 0.285 6.06 -5.932 0.266 5.665 11 H 1 -0.0748 0.9621 0.2623 0.9445 0.1528 -0.2908 0.3199 -0.226 0.9201 -0.0334 0.0013 0.0322 -17.846 0.692 17.154 -6.368 0.247 6.121 -5.953 0.231 5.722 12 H 1 0.8697 0.333 0.3642 -0.0627 -0.6575 0.7508 -0.4895 0.6759 0.551 -0.1729 0.0741 0.0988 -23.203 9.947 13.256 -8.279 3.549 4.73 -7.74 3.318 4.422 13 C 13 -0.371 -0.2441 0.896 -0.0145 0.9662 0.2573 0.9285 -0.0825 0.362 -0.0114 7.0E-4 0.0107 -6.072 0.378 5.693 -2.166 0.135 2.032 -2.025 0.126 1.899 14 H 1 -0.3769 0.9261 -0.0199 -0.4298 -0.1558 0.8894 0.8205 0.3437 0.4568 -0.2012 -0.1905 0.3917 -26.993 -25.567 52.56 -9.632 -9.123 18.755 -9.004 -8.528 17.532 15 C 13 -0.308 0.9512 -0.0161 0.7959 0.267 0.5433 -0.5212 -0.1545 0.8394 -0.0249 0.0014 0.0235 -13.308 0.761 12.547 -4.749 0.272 4.477 -4.439 0.254 4.185 16 H 1 -0.2033 0.7682 -0.6071 0.0379 0.6258 0.7791 0.9784 0.1354 -0.1563 -0.0115 0.0011 0.0104 -6.13 0.604 5.526 -2.187 0.216 1.972 -2.045 0.202 1.843 17 H 1 0.0348 0.7299 -0.6827 0.8125 -0.4185 -0.406 0.582 0.5405 0.6076 -0.092 -0.0693 0.1614 6.659 5.017 -11.676 2.376 1.79 -4.166 2.221 1.673 -3.895 18 O 17 0.5692 0.2995 0.7657 -0.5087 -0.6033 0.6142 -0.6459 0.7391 0.1911 -0.006 -0.0043 0.0103 -0.808 -0.574 1.382 -0.288 -0.205 0.493 -0.269 -0.192 0.461 19 C 13 -0.151 0.1117 0.9822 0.8127 0.5796 0.0591 -0.5627 0.8072 -0.1783 -0.0022 -0.0016 0.0039 -1.179 -0.878 2.057 -0.421 -0.313 0.734 -0.393 -0.293 0.686 20 H 1 -0.0875 0.3622 0.928 0.5099 0.8166 -0.2707 0.8558 -0.4495 0.2561 -0.0034 -0.0021 0.0055 -1.813 -1.142 2.955 -0.647 -0.408 1.054 -0.605 -0.381 0.986 21 H 1 PT1849.300S 2025-07-12T00:13:57.000 -89.07235 -19.27631 -10.33761 -10.32235 -10.32089 -10.31941 -10.26670 -8.10301 -6.80488 -6.05093 -6.04832 -6.04374 -1.16471 -0.93798 -0.85915 -0.82109 -0.77664 -0.73443 -0.66916 -0.59580 -0.58879 -0.56690 -0.55433 -0.54206 -0.53269 -0.51937 -0.51055 -0.48739 -0.47091 -0.46836 -0.43473 -0.42376 -0.40112 -0.38824 -0.37737 -0.31961 -0.18359 0.08375 0.08915 0.10759 0.12129 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1.46585 1.46972 1.48871 1.49463 1.49714 1.51387 1.52575 1.52855 1.54443 1.55069 1.55713 1.56447 1.57039 1.58474 1.60232 1.60841 1.62679 1.65001 1.66131 1.66782 1.68140 1.68879 1.70186 1.72030 1.73312 1.73478 1.74891 1.76620 1.79128 1.80650 1.82293 1.82738 1.85282 1.86094 1.87876 1.90893 1.92734 1.93987 1.98376 2.02714 2.03166 2.06141 2.06947 2.07880 2.09045 2.11867 2.12409 2.13333 2.15970 2.17670 2.19457 2.21847 2.24764 2.27108 2.28814 2.29183 2.32068 2.34851 2.37921 2.42090 2.42415 2.43509 2.45440 2.46025 2.47440 2.53925 2.58091 2.60801 2.61454 2.62754 2.63817 2.64687 2.66003 2.67291 2.67644 2.69539 2.73115 2.74265 2.78366 2.79046 2.81066 2.83311 2.85552 2.86850 2.87128 2.89288 2.89780 2.91487 2.92137 2.94859 2.96349 2.97302 2.97729 2.98154 2.99430 3.01898 3.02688 3.03890 3.04440 3.05584 3.05929 3.07991 3.08854 3.09547 3.11012 3.13312 3.14592 3.15901 3.16803 3.17542 3.21207 3.22467 3.23602 3.25356 3.26165 3.27211 3.30161 3.31203 3.32649 3.33411 3.35891 3.36309 3.38396 3.39954 3.41382 3.41441 3.44252 3.44594 3.46509 3.48099 3.50244 3.51187 3.51491 3.54279 3.56021 3.56338 3.57948 3.58857 3.59227 3.61869 3.62174 3.64846 3.65430 3.66478 3.67297 3.68141 3.68921 3.70085 3.73877 3.75072 3.76536 3.77140 3.77845 3.78458 3.81156 3.83424 3.84302 3.86082 3.86269 3.88966 3.90412 3.90879 3.93081 3.93666 3.95553 3.96889 3.98367 3.98607 4.01497 4.02522 4.03629 4.04825 4.05892 4.07639 4.07682 4.08363 4.09822 4.10355 4.12072 4.13002 4.14181 4.14716 4.17569 4.18160 4.19335 4.21250 4.22846 4.23659 4.24738 4.27065 4.27991 4.29376 4.30152 4.31671 4.31760 4.32611 4.35124 4.36540 4.38899 4.42031 4.43563 4.45709 4.46516 4.51081 4.55714 4.57923 4.59804 4.63219 4.63689 4.65827 4.66801 4.67388 4.68487 4.70696 4.72027 4.73474 4.75492 4.79325 4.79685 4.81624 4.84491 4.90838 4.95026 4.95811 4.99115 5.01304 5.03922 5.07012 5.09372 5.11288 5.11622 5.13072 5.15059 5.15416 5.16470 5.22746 5.24122 5.25890 5.26236 5.26867 5.27051 5.27893 5.28627 5.30801 5.33480 5.34602 5.35892 5.40624 5.44281 5.49097 5.50656 5.53538 5.54911 5.59180 5.64458 5.64984 5.66577 5.67266 5.68741 5.71461 5.73597 5.77780 6.00494 6.09590 6.15967 6.21502 6.54327 6.76176 6.88305 6.94205 6.94813 6.97049 6.98218 7.08736 7.14906 7.25722 7.41391 7.49830 9.29249 9.60146 9.64660 15.23829 19.82471 23.13390 23.49231 23.58558 23.61771 23.65827 44.34512 -89.07236 -19.27561 -10.33752 -10.32207 -10.32019 -10.31542 -10.26855 -8.10292 -6.79883 -6.05099 -6.04837 -6.04341 -1.16201 -0.93594 -0.85578 -0.82000 -0.77702 -0.73159 -0.66499 -0.59355 -0.57735 -0.56410 -0.55235 -0.53975 -0.53174 -0.51163 -0.50995 -0.48603 -0.46940 -0.46738 -0.43035 -0.41655 -0.39665 -0.38212 -0.36870 -0.30828 0.04914 0.08561 0.09843 0.11168 0.12185 0.13988 0.14624 0.15261 0.15569 0.16048 0.17417 0.17763 0.18419 0.18846 0.19399 0.20749 0.21591 0.22040 0.22960 0.23898 0.25070 0.25287 0.26023 0.26960 0.27949 0.29216 0.29891 0.30111 0.31036 0.32648 0.34359 0.35307 0.36134 0.37315 0.38784 0.40194 0.41209 0.41424 0.42803 0.43346 0.44464 0.44573 0.46030 0.46352 0.47999 0.48460 0.49139 0.49864 0.50308 0.51623 0.52006 0.52909 0.53216 0.54262 0.55168 0.56635 0.56893 0.57961 0.58811 0.59586 0.61885 0.63181 0.64326 0.66229 0.66677 0.68373 0.69097 0.70312 0.71658 0.72571 0.73956 0.74183 0.76006 0.77097 0.79720 0.80186 0.81980 0.83284 0.83974 0.85074 0.86976 0.87950 0.88296 0.90295 0.91546 0.92272 0.93552 0.94762 0.95481 0.95791 0.96764 0.97719 0.99129 1.00044 1.01579 1.03382 1.03883 1.05208 1.05589 1.07118 1.07368 1.08371 1.08931 1.10999 1.11735 1.12556 1.13798 1.15537 1.16422 1.17679 1.18496 1.19470 1.20732 1.21574 1.22366 1.24913 1.26878 1.28692 1.29603 1.30608 1.32141 1.35381 1.36220 1.37507 1.39180 1.40915 1.42834 1.43678 1.43960 1.45041 1.46632 1.47144 1.49067 1.49567 1.50148 1.51518 1.52667 1.53195 1.54692 1.55224 1.55953 1.56766 1.57130 1.58729 1.60489 1.61153 1.62942 1.65144 1.66381 1.67372 1.68740 1.69133 1.70551 1.72429 1.73525 1.73599 1.75328 1.76912 1.79381 1.81073 1.82646 1.83271 1.85924 1.86516 1.88248 1.91445 1.93031 1.94478 1.99122 2.03379 2.03995 2.07414 2.07590 2.08842 2.09655 2.12914 2.13225 2.15085 2.16829 2.18160 2.20698 2.23888 2.25739 2.27875 2.29178 2.29971 2.32530 2.37002 2.38903 2.42512 2.43555 2.43810 2.46103 2.46414 2.48564 2.54970 2.58564 2.61072 2.61595 2.62906 2.64030 2.64822 2.66796 2.67625 2.68130 2.69675 2.73628 2.74384 2.78672 2.79128 2.81255 2.83453 2.85780 2.87043 2.87156 2.89357 2.89922 2.91614 2.92211 2.94950 2.96509 2.97549 2.97994 2.98234 2.99563 3.01953 3.02772 3.03988 3.04552 3.05814 3.06100 3.08124 3.09157 3.09684 3.11214 3.13632 3.14698 3.16066 3.16929 3.17703 3.21500 3.22751 3.23744 3.25593 3.26290 3.27468 3.30418 3.31411 3.32934 3.33769 3.35911 3.36457 3.38433 3.40033 3.41461 3.41719 3.44320 3.44679 3.46744 3.48250 3.50311 3.51326 3.51613 3.54524 3.56333 3.56504 3.58129 3.58923 3.59366 3.62016 3.62272 3.64914 3.65523 3.66567 3.67456 3.68285 3.69041 3.70149 3.73991 3.75153 3.76646 3.77219 3.77987 3.78735 3.81311 3.83584 3.84340 3.86250 3.86338 3.89034 3.90458 3.90970 3.93127 3.93743 3.95587 3.96941 3.98407 3.98675 4.01561 4.02588 4.03683 4.04899 4.06054 4.07665 4.07762 4.08397 4.09853 4.10383 4.12099 4.13029 4.14243 4.14833 4.17595 4.18261 4.19369 4.21273 4.22922 4.23713 4.24800 4.27128 4.28020 4.29426 4.30226 4.31720 4.31782 4.32662 4.35199 4.36616 4.38932 4.42426 4.43760 4.45880 4.46701 4.51342 4.55845 4.58507 4.59903 4.63252 4.63745 4.65884 4.66892 4.67427 4.68537 4.70743 4.72144 4.73531 4.75555 4.79573 4.79964 4.81752 4.84738 4.90953 4.95307 4.95981 4.99297 5.01648 5.04119 5.07072 5.09293 5.11363 5.11658 5.13111 5.15149 5.15465 5.16478 5.22809 5.24171 5.25945 5.26279 5.26896 5.27087 5.27929 5.28676 5.30857 5.33563 5.34626 5.35942 5.40653 5.44319 5.49120 5.50689 5.53610 5.54828 5.59215 5.64499 5.65018 5.66612 5.67334 5.68797 5.71509 5.73690 5.77924 6.00698 6.09796 6.16139 6.21701 6.54537 6.76275 6.88578 6.94222 6.95002 6.97047 6.98222 7.08974 7.14970 7.25710 7.41465 7.49935 9.29237 9.60127 9.64695 15.25051 19.82478 23.13771 23.49298 23.58623 23.61750 23.65807 44.34579 2-A. -1.6714 4.1115 -0.1453 4.4407 -61.1646 -62.2441 -56.3868 3.6795 -3.1895 0.9447 -1.2328 -2.3122 3.5451 3.6795 -3.1895 0.9447 -45.1658 31.4231 -4.0723 -12.4715 26.4134 -1.1090 -0.0225 9.1716 -1.8424 4.3660 -1365.8166 -553.9687 -293.4620 3.7673 -12.9340 37.5965 -1.8484 -9.5413 8.8636 -342.9225 -267.9343 -146.1009 0.9827 -6.2508 13.2461 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 BPR 2025-07-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-697.1416847 S2=0.77534 S2-1=0. S2A=0.750197 RMSD=4.349e-09 Dipole=-0.2304577,1.6811995,-0.4156552 Quadrupole=1.4706265,-2.2068156,0.7361891,1.4099687,-2.7179507,2.4101373 PG=C01 [X(C5H14B1O1S1)] 0 1.027297075 1.0709279783 1.3514414769 0 0.0439033956 1.0878305755 0.8646247992 0 0.9312317057 0.7817435177 2.405148284 0 1.5260003886 2.0456389723 1.2726499197 0 2.0578704385 -0.1854003632 0.5596181743 0 1.7802140498 0.2102966505 -1.18802653 0 2.1715107933 -0.6374999694 -1.7647270087 0 0.7033388229 0.3345186633 -1.3680496973 0 2.337484971 1.121890364 -1.4419851445 0 1.14771927 -1.826079912 0.8680035601 0 1.7032111587 -2.7058909124 0.2458966841 0 0.8778528865 -1.9074844402 2.0459137772 0 -1.1760186744 -1.68868424 -0.3215134147 0 -0.5847218809 -1.8281311177 -1.2267122653 0 -1.8502851283 -0.5420918032 -0.1032828665 0 -2.5389453385 -0.4021750936 0.7406440674 0 -1.4121595848 -2.571515548 0.271067992 0 -1.5536772919 0.5992797835 -0.8060527918 0 -2.6339630409 1.4657866819 -1.0214707099 0 -2.2479084928 2.3617816469 -1.5252714799 0 -3.4062094311 0.9998977981 -1.6586118412 0 -3.1062206119 1.7711401478 -0.0688619851