Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.01 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 43 43 198 (5D, 7F) def2SVP 57 57 C1[X(C5H12BIN2)] C1[X(C5H12BIN2)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 225.78237000000001 0 1 AuxInfo=1/0/N:10,14,1,2,3,18,21,8,9/E:(1,2)(3,4)(8,9)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.6393,-.9018,-.0965;1.7777,.612,-.1677;-.6041,.0541,-.4375;2.2617,-1.39,-.8879;2.0061,-1.2811,.8904;2.4068,.9039,-1.0463;2.2885,1.0038,.7472;.169,-1.2479,-.2844;.382,1.2048,-.2966;-.8259,-1.7688,.6642;-1.7833,-1.8132,.1884;-.5385,-2.75,.9796;-.8801,-1.1223,1.5151;-.4649,1.8708,.7035;-.1025,2.863,.8739;-1.4721,1.9156,.3449;-.4366,1.3185,1.6195;-2.2257,.1936,-.7085;-2.8176,-.3162,.1759;-2.5174,1.3354,-.7703;-2.7429,-.8029,-2.6121; /NFS_R1/Quicomp/gaussian/g16/g16 Output=imidazolidine_I.log chk=imidazolidine_I.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=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 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/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 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 21 1.5219 1.1189 1.1191 1.5222 1.1193 1.1187 1.5219 1.522 1.522 1.65 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.18 1.18 2.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 110.5066 110.4015 107.9539 107.0727 110.5339 110.3901 110.3173 110.5874 107.9403 107.0991 110.332 110.5822 107.9591 126.0204 126.0204 107.9735 130.8947 91.3889 107.9138 130.3339 91.8453 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 21 19 20 21 11 12 13 11 12 13 15 16 17 15 16 17 4.4713 -113.8228 125.0901 122.7351 4.441 -116.6461 -116.5164 125.1895 4.1024 -1.3604 -109.7011 -122.3311 129.3282 119.3952 11.0545 -5.2768 103.3175 115.3328 -136.0729 -126.3671 -17.7728 -1.9007 132.2322 178.0993 -47.7678 4.4355 -129.2726 -175.5646 50.7273 59.5649 179.5649 -60.435 -120.435 -0.435 119.565 175.3866 -64.6134 55.3866 59.9613 179.9613 -60.0387 75.6049 -164.3951 -44.395 -168.8597 -48.8596 71.1404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 208 A 198 A 351 208 587.2849903035 21 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. local minimum Step number 29 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00103 0.00124 0.00399 0.00536 0.00789 0.01206 0.01917 0.03807 0.04695 0.05182 0.05616 0.06010 0.07345 0.07448 0.07535 0.07606 0.07870 0.07972 0.08146 0.08635 0.10091 0.10377 0.15226 0.15750 0.15915 0.15963 0.16043 0.16233 0.16494 0.17482 0.18422 0.20018 0.22324 0.23155 0.23572 0.25084 0.26067 0.26936 0.28861 0.30340 0.31514 0.31602 0.31676 0.31698 0.32139 0.35965 0.36437 0.36815 0.37202 0.37221 0.37250 0.38375 0.39303 0.40797 0.50611 0.61502 -4.08281191e-09 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 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.89738 2.08031 2.08478 2.75251 2.08593 2.07926 2.75340 2.52417 2.52934 3.03741 2.72428 2.72700 2.06827 2.08163 2.08191 2.08401 2.06870 2.07887 2.29194 2.29302 4.34024 1.96946 1.96726 1.78915 1.88287 1.93069 1.92385 1.96113 1.97323 1.79099 1.88451 1.91654 1.93667 1.90623 2.19215 2.18401 1.96295 2.10124 2.21819 1.95547 2.09031 2.19970 1.90819 1.92286 1.92575 1.89905 1.90705 1.90065 1.93153 1.90976 1.91334 1.89420 1.90644 1.90834 1.96499 1.95646 1.76504 1.98030 1.89125 1.89062 0.18751 -1.95112 2.24490 2.32579 0.18716 -1.90000 -1.88954 2.25502 0.16785 -0.11148 2.98995 -2.21553 0.88590 1.98675 -1.19501 -0.18633 -3.05369 1.90237 -0.96498 -2.29877 1.11706 -0.00096 -3.09911 3.09951 0.00135 0.12520 2.97183 -2.97551 -0.12887 0.44406 2.70195 -1.57071 -2.74502 -0.48713 1.52340 3.11780 -1.07922 1.02000 -0.07033 2.01583 -2.16813 1.15123 -3.04545 -0.95274 -1.67474 0.41177 2.50448 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00001 -0.00003 -0.00001 -0.00018 -0.00016 -0.00013 -0.00018 -0.00016 -0.00014 -0.00017 -0.00015 -0.00013 0.00008 0.00020 0.00007 0.00018 0.00008 0.00020 0.00015 -0.00000 0.00019 0.00003 0.00017 0.00002 0.00001 -0.00011 0.00008 -0.00005 -0.00011 0.00005 -0.00017 -0.00001 -0.00030 -0.00032 -0.00030 -0.00023 -0.00024 -0.00023 0.00034 0.00033 0.00031 0.00047 0.00046 0.00044 0.00006 0.00006 0.00007 -0.00011 -0.00011 -0.00011 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00007 -0.00002 0.00002 0.00003 -0.00003 -0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00001 -0.00000 0.00001 -0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00004 -0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00005 0.00005 -0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00007 0.00001 0.00008 0.00005 0.00012 -0.00002 -0.00008 -0.00003 -0.00009 -0.00004 -0.00010 -0.00001 -0.00009 -0.00001 -0.00009 0.00002 0.00009 0.00002 0.00008 -0.00007 0.00002 -0.00006 -0.00007 0.00002 -0.00005 -0.00010 -0.00008 -0.00010 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00006 -0.00006 -0.00008 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00000 0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00008 -0.00007 -0.00000 0.00001 -0.00000 0.00004 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00003 -0.00005 -0.00014 -0.00014 -0.00012 -0.00018 -0.00018 -0.00016 -0.00014 -0.00014 -0.00012 0.00008 0.00027 0.00007 0.00026 0.00013 0.00031 0.00014 -0.00008 0.00016 -0.00005 0.00013 -0.00008 0.00000 -0.00020 0.00007 -0.00014 -0.00009 0.00014 -0.00016 0.00007 -0.00037 -0.00030 -0.00036 -0.00030 -0.00022 -0.00028 0.00024 0.00025 0.00021 0.00046 0.00046 0.00042 0.00007 0.00008 0.00006 -0.00017 -0.00017 -0.00019 2.89738 2.08032 2.08478 2.75249 2.08592 2.07926 2.75338 2.52416 2.52934 3.03740 2.72427 2.72698 2.06827 2.08164 2.08191 2.08401 2.06871 2.07887 2.29194 2.29301 4.34030 1.96946 1.96728 1.78918 1.88283 1.93068 1.92386 1.96116 1.97324 1.79097 1.88449 1.91656 1.93666 1.90622 2.19223 2.18394 1.96295 2.10126 2.21818 1.95551 2.09031 2.19973 1.90820 1.92288 1.92575 1.89905 1.90707 1.90061 1.93154 1.90975 1.91333 1.89421 1.90645 1.90833 1.96501 1.95644 1.76505 1.98036 1.89122 1.89057 0.18737 -1.95126 2.24478 2.32560 0.18698 -1.90017 -1.88968 2.25487 0.16773 -0.11139 2.99022 -2.21546 0.88615 1.98688 -1.19470 -0.18620 -3.05376 1.90253 -0.96504 -2.29864 1.11698 -0.00096 -3.09932 3.09958 0.00122 0.12511 2.97197 -2.97567 -0.12881 0.44369 2.70166 -1.57106 -2.74532 -0.48735 1.52312 3.11804 -1.07898 1.02021 -0.06988 2.01630 -2.16770 1.15130 -3.04537 -0.95269 -1.67491 0.41161 2.50429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001342 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.272049e-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 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 21 1.5332 1.1009 1.1032 1.4566 1.1038 1.1003 1.457 1.3357 1.3385 1.6073 1.4416 1.4431 1.0945 1.1015 1.1017 1.1028 1.0947 1.1001 1.2128 1.2134 2.2968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 112.8418 112.7154 102.511 107.8807 110.6204 110.2283 112.3646 113.0575 102.6162 107.9745 109.8098 110.9632 109.2189 125.6011 125.1345 112.4688 120.3923 127.0928 112.0401 119.7659 126.0336 109.3314 110.172 110.3372 108.8075 109.2659 108.8992 110.6685 109.4213 109.6265 108.5298 109.2307 109.3396 112.5857 112.0971 101.1293 113.463 108.3604 108.3244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 21 19 20 21 11 12 13 11 12 13 15 16 17 15 16 10.7434 -111.7909 128.6235 133.2577 10.7235 -108.8622 -108.2628 129.203 9.6173 -6.3871 171.3116 -126.9406 50.7581 113.8324 -68.469 -10.676 -174.9634 108.998 -55.2894 -131.7099 64.0027 -0.055 -177.5662 177.5887 0.0775 7.1732 170.2733 -170.484 -7.3839 25.4427 154.8106 -89.9948 -157.2782 -27.9104 87.2842 178.6366 -61.8349 58.4419 -4.0297 115.4987 -124.2245 65.9605 -174.4912 -54.5881 -95.9554 23.5929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0154332444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.78237000000001 AuxInfo=1/0/N:10,14,1,2,3,18,21,8,9/E:(1,2)(3,4)(8,9)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.6393,-.9018,-.0965;1.7777,.612,-.1677;-.6041,.0541,-.4375;2.2617,-1.39,-.8879;2.0061,-1.2811,.8904;2.4068,.9038,-1.0463;2.2885,1.0038,.7472;.169,-1.2479,-.2844;.382,1.2048,-.2966;-.8259,-1.7688,.6642;-1.7833,-1.8132,.1884;-.5385,-2.75,.9796;-.8801,-1.1223,1.5151;-.4649,1.8708,.7034;-.1025,2.863,.8739;-1.4721,1.9156,.3449;-.4366,1.3185,1.6195;-2.2257,.1936,-.7085;-2.8176,-.3162,.1759;-2.5174,1.3354,-.7703;-2.7429,-.8029,-2.6121; 0.000000 1.521858 0.000000 2.462384 2.461171 0.000000 1.118881 2.181964 3.240558 0.000000 1.119102 2.180789 3.218663 1.799863 0.000000 2.179831 1.119259 3.187253 2.303901 2.947094 0.000000 2.182841 1.118681 3.266904 2.899077 2.306771 1.800134 0.000000 1.522151 2.461935 1.522036 2.182569 2.180900 3.196647 3.259877 0.000000 2.461489 1.521861 1.521978 3.258196 3.197913 2.180022 2.182778 2.462021 0.000000 2.721686 3.624822 2.141484 3.476406 2.882609 4.529815 4.170574 1.470000 3.350302 0.000000 3.553293 4.323110 2.295427 4.207009 3.890441 5.144285 4.982667 2.086720 3.745933 1.070000 0.000000 3.052316 4.240842 3.142569 3.630133 2.939535 5.111735 4.705036 2.086720 4.256385 1.070000 1.747303 0.000000 2.998870 3.592177 2.296210 3.964399 2.957325 4.633523 3.892286 2.086720 3.207868 1.070000 1.747303 1.747303 0.000000 3.571445 2.715307 2.149745 4.538649 4.009421 3.499057 2.886980 3.332288 1.470000 3.657651 3.946521 4.629655 3.128823 0.000000 4.260247 3.112416 3.140255 5.175058 4.649761 3.717798 3.031387 4.279630 2.086720 4.692644 5.016148 5.630951 4.110754 1.070000 0.000000 4.220630 3.538838 2.197872 5.136900 4.755467 4.243228 3.890348 3.619014 2.086720 3.754243 3.745043 4.800276 3.308835 1.069999 1.747303 0.000000 3.490559 2.931993 2.420280 4.572037 3.640951 3.919610 2.878559 3.252383 2.086720 3.255059 3.697129 4.119807 2.482926 1.070000 1.747302 1.747302 0.000000 4.063670 4.061447 1.650000 4.762028 4.758174 4.698859 4.811825 2.827158 2.827107 2.773978 2.242218 3.789661 2.913173 2.811945 3.760024 2.154771 3.144146 0.000000 4.503501 4.700753 2.326564 5.299401 4.970935 5.502470 5.304834 3.162250 3.574142 2.513031 1.819584 3.429824 2.489397 3.255261 4.238731 2.611575 3.228844 1.180000 0.000000 4.768397 4.397120 2.326564 5.502821 5.483282 4.950825 5.050677 3.758504 2.940769 3.815055 3.372138 4.865024 3.734103 2.582917 3.296822 1.635012 3.168739 1.180000 1.926932 0.000000 5.053908 5.330390 3.168217 5.325723 5.920274 5.646643 6.313776 3.754394 4.376918 3.916862 3.127988 4.642267 4.539304 4.830175 5.706366 4.212994 5.265461 2.210000 2.831083 2.831083 0.000000 C5H12BIN2 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 0 225.78237000000001 AuxInfo=1/0/N:10,14,1,2,3,18,21,8,9/E:(1,2)(3,4)(8,9)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:2.7881,-1.3496,-.6324;3.186,.0457,-1.0917;1.068,.2301,.1483;2.6852,-2.0365,-1.5095;3.578,-1.7815,.0324;3.2082,.0952,-2.2097;4.2136,.3006,-.7307;1.4675,-1.2382,.1164;2.1653,1.03,-.5391;1.1552,-1.3912,1.5447;.1235,-1.1612,1.7108;1.3488,-2.3994,1.8461;1.7659,-.7243,2.1167;2.2596,1.9633,.5928;2.8596,2.8039,.3129;1.2795,2.2983,.8614;2.7083,1.4671,1.4278;-.3116,.8461,.8113;-.3498,.5781,1.9598;-.3212,2.0188,.6806;-2.07,-.023,-.2069; 1.9010587 0.4620894 0.4317731 -14.51344 -14.50907 -10.43424 -10.38100 -10.37973 -10.33964 -10.33804 -6.90260 -6.82865 -4.92183 -4.91168 -4.91122 -1.95618 -1.95299 -1.95257 -1.94389 -1.94389 -1.09222 -1.01422 -0.90546 -0.80621 -0.79852 -0.75110 -0.70951 -0.70768 -0.61570 -0.61041 -0.58826 -0.57451 -0.54583 -0.54440 -0.53780 -0.51768 -0.49803 -0.48122 -0.44402 -0.43963 -0.41021 -0.38595 -0.35276 -0.34148 -0.29160 -0.28623 -0.02353 0.09699 0.12358 0.13369 0.14039 0.14813 0.16079 0.16740 0.19652 0.19766 0.20786 0.21679 0.21760 0.24000 0.24451 0.25115 0.26221 0.27395 0.30885 0.31723 0.33998 0.35663 0.36910 0.40115 0.44074 0.45016 0.46492 0.47706 0.49566 0.51019 0.51489 0.52298 0.52814 0.54507 0.55580 0.56395 0.57445 0.58207 0.58646 0.60021 0.61705 0.64386 0.65170 0.66888 0.67551 0.67869 0.70435 0.71286 0.71785 0.72612 0.73877 0.74533 0.75683 0.77739 0.79032 0.80540 0.81895 0.82623 0.84093 0.84788 0.86449 0.88116 0.89816 0.94524 0.95126 0.97980 0.99830 1.02181 1.06336 1.09269 1.15962 1.17319 1.21810 1.26771 1.28683 1.29836 1.34075 1.35033 1.40332 1.41545 1.46936 1.48728 1.51980 1.55700 1.58665 1.60652 1.61442 1.64406 1.66492 1.67682 1.73727 1.74647 1.76437 1.77103 1.78466 1.79442 1.81230 1.81476 1.82103 1.83395 1.84994 1.87869 1.89721 1.91352 1.93887 1.97156 2.00539 2.01196 2.03087 2.05392 2.05609 2.07502 2.10289 2.12409 2.15150 2.19637 2.24256 2.25640 2.26138 2.28077 2.28763 2.31168 2.36348 2.39111 2.41547 2.45167 2.49628 2.51433 2.56234 2.65038 2.65766 2.67845 2.70166 2.72796 2.74213 2.77965 2.79523 2.81626 2.90435 2.91585 2.91905 2.95668 3.01846 3.04614 3.05711 3.07091 3.08602 3.09942 3.11411 3.13723 3.28186 18.88059 18.89597 19.16656 56.69366 1-A. 8.2814 -1.3260 0.2625 8.3910 -66.6150 -76.6229 -76.3962 -1.0144 -1.0728 0.2159 6.5964 -3.4115 -3.1848 -1.0144 -1.0728 0.2159 -29.8050 -6.8718 -19.2845 -17.5891 -10.1715 -16.5490 -20.1406 -9.7653 -1.6529 3.9589 -1903.6676 -562.7944 -368.9371 -4.8704 -4.3887 8.0431 -3.6113 7.6696 -6.5005 -418.8616 -387.6354 -156.1572 11.6842 10.7208 -5.8565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.78237000000001 AuxInfo=1/0/N:10,14,1,2,3,18,21,8,9/E:(1,2)(3,4)(8,9)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.3424,-.8975,.5146;1.4872,.6192,.3435;-.7485,.0392,.1355;1.9475,-1.4686,-.2062;1.6112,-1.2394,1.5285;2.0193,.8882,-.5855;2.0086,1.1,1.1847;-.0784,-1.1081,.2723;.1021,1.0645,.2657;-.6079,-2.4437,.1538;-1.6901,-2.392,-.0012;-.1503,-2.9589,-.7056;-.3989,-3.021,1.0686;-.1906,2.4505,-.0096;.1344,2.7221,-1.0278;-1.2699,2.6168,.0671;.3292,3.0897,.7193;-2.3159,.1738,-.1942;-2.9513,-.7967,.1597;-2.7771,1.224,.2017;-2.2835,.2194,-2.4903; 0.000000 1.533227 0.000000 2.322259 2.319076 0.000000 1.100853 2.207505 3.107832 0.000000 1.103219 2.207765 3.023778 1.781783 0.000000 2.203893 1.103826 2.983505 2.388192 3.026912 0.000000 2.209724 1.100296 3.134908 2.921651 2.397697 1.782885 0.000000 1.456564 2.332364 1.335734 2.112547 2.109475 3.020114 3.172353 0.000000 2.334443 1.457037 1.338472 3.169344 3.029818 2.105113 2.116775 2.180075 0.000000 2.514863 3.715817 2.487005 2.758682 2.874787 4.306999 4.524032 1.441626 3.581061 0.000000 3.419863 4.391100 2.610773 3.758549 3.816637 4.986039 5.223103 2.078655 3.902586 1.094483 0.000000 2.822520 4.072529 3.170862 2.621302 3.324286 4.418352 4.970838 2.094498 4.146682 1.101549 1.785684 0.000000 2.801428 4.163475 3.218367 3.088710 2.725038 4.885191 4.774109 2.096661 4.193640 1.101698 1.790904 1.792572 0.000000 3.719359 2.508605 2.479192 4.468687 4.384876 2.766965 2.843693 3.571495 1.443066 4.914673 5.069320 5.454150 5.580582 0.000000 4.115805 2.851768 3.054625 4.639447 4.940558 2.666796 3.322519 4.050442 2.102870 5.350991 5.526015 5.697295 6.136987 1.102813 0.000000 4.401634 3.415874 2.630668 5.207362 5.030538 3.772629 3.781291 3.916229 2.081198 5.104386 5.026855 5.739288 5.791944 1.094709 1.783792 0.000000 4.119020 2.754178 3.287541 4.924806 4.586881 3.066882 2.644975 4.241226 2.087839 5.640680 5.886101 6.232724 6.163875 1.100088 1.795988 1.790591 0.000000 3.877218 3.866657 1.607326 4.568771 4.515142 4.411009 4.632543 2.620561 2.617481 3.144797 2.648035 3.842538 3.934013 3.119954 3.632148 2.670340 4.041525 0.000000 4.309531 4.662572 2.356245 4.958187 4.783941 5.301067 5.408269 2.891995 3.577497 2.864335 2.039957 3.642746 3.505539 4.265511 4.828458 3.806319 5.116640 1.212840 0.000000 4.644201 4.309332 2.350155 5.453256 5.204370 4.872163 4.887209 3.567467 2.884293 4.261427 3.781242 5.021942 4.942409 2.870372 3.497575 2.056674 3.660398 1.213415 2.028614 0.000000 4.839816 4.733745 3.046924 5.095833 5.783351 4.752815 5.718673 3.775791 3.741749 4.109890 3.656138 4.223422 5.168917 3.938515 3.774731 3.649037 5.036562 2.296758 2.915642 2.915454 0.000000 C5H12BIN2 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 0 225.78237000000001 AuxInfo=1/0/N:10,14,1,2,3,18,21,8,9/E:(1,2)(3,4)(8,9)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:2.9302,-.6584,-.6355;2.7739,.8652,-.7071;1.0802,-.0132,.6112;2.9206,-1.136,-1.6273;3.8548,-.968,-.1194;2.4896,1.2113,-1.716;3.6835,1.4063,-.4064;1.7631,-1.0593,.1382;1.6844,1.1176,.2268;1.4265,-2.4538,.2809;.538,-2.5492,.9129;1.2101,-2.8951,-.7049;2.2618,-3.004,.7427;1.1545,2.4527,.3655;.6597,2.7738,-.5662;.4173,2.4694,1.1746;1.9707,3.1514,.6018;-.2848,-.0915,1.4562;-.4057,-1.1424,2.0495;-.441,.8828,2.1624;-1.8502,-.0246,-.2232; 1.6066571 0.5764703 0.4777964 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 21 MxSgA2= 21. 1 3.25816720e+00 -5.21675100e-01 1.03269294e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 1 1 1 1 7 7 6 1 1 1 6 1 1 1 5 1 1 53 -0.023724712 -0.030314688 0.013706604 -0.016828191 0.032463835 0.008983226 0.125115684 -0.012805045 -0.041521882 -0.012704465 0.002595275 0.007759031 -0.005937644 0.000420413 -0.009405679 -0.012884518 0.001185845 0.008789136 -0.007030967 -0.000605783 -0.009244141 -0.046952956 0.115297289 -0.023867211 -0.070028287 -0.102924535 -0.022167999 0.037708544 -0.035151273 0.011687356 -0.007986142 -0.007348220 -0.007285835 0.004948478 -0.020564878 0.008137764 -0.006340040 0.005573788 0.023359840 0.045855771 0.023496129 0.011972078 0.005709002 0.020938656 0.006068979 -0.011211187 0.004780555 -0.005225940 -0.002278337 -0.005348625 0.024377210 0.017807705 0.003564762 -0.000972780 -0.010018568 -0.002416864 0.010496346 -0.004708627 0.012820728 -0.008536229 0.001489456 -0.005657364 -0.007109873 0.125115684 0.031500813 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) Closed 1 1 1 -629.592802491342 -629.592802974133 -0.000000482791 -629.592803004894 -0.000000030761 -629.592803005623 -0.000000000729 -629.592803005977 -0.000000000354 -629.592803005991 -0.000000000014 -629.592803005998 -0.000000000007 -629.592803006 7 4.414794516490e+02 -2.596959371995e+03 9.267713202434e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572772136 LenY= 1572728431 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. (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) PT9894.500S 2025-06-25T15:32:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H N N C H H H C H H H B H H I 0.091041 0.085768 0.170990 0.084538 0.060236 0.085364 0.064605 -0.400423 -0.403025 0.142662 0.095633 0.037188 0.020873 0.135333 0.043541 0.079824 0.020552 -0.130615 -0.026497 -0.035817 -0.221771 -0.00000 -14.50870 -14.50668 -10.39223 -10.37182 -10.37090 -10.34806 -10.34559 -6.89454 -6.82225 -4.91300 -4.90394 -4.90350 -1.94717 -1.94450 -1.94408 -1.93636 -1.93636 -1.14109 -1.03531 -0.89745 -0.86127 -0.79753 -0.74929 -0.73583 -0.68753 -0.63590 -0.62994 -0.59082 -0.56008 -0.55673 -0.54233 -0.53337 -0.52882 -0.48993 -0.48555 -0.48274 -0.45587 -0.41888 -0.38565 -0.33635 -0.33132 -0.28614 -0.28207 0.04150 0.10498 0.13556 0.14402 0.15700 0.16222 0.17525 0.19271 0.19727 0.20059 0.20598 0.20757 0.21108 0.23710 0.24515 0.26879 0.27556 0.27935 0.30041 0.34637 0.35188 0.37444 0.39112 0.39738 0.45468 0.46445 0.47435 0.47940 0.49232 0.51123 0.51430 0.51859 0.52962 0.54385 0.55584 0.55727 0.56532 0.59087 0.61617 0.61994 0.62707 0.64697 0.66390 0.68287 0.69297 0.69916 0.70556 0.71074 0.72520 0.73992 0.74026 0.74866 0.75652 0.76019 0.76724 0.77965 0.78738 0.79642 0.81254 0.82810 0.84598 0.87460 0.90064 0.92287 0.94074 0.95844 1.02584 1.04007 1.07778 1.10034 1.15963 1.18513 1.19977 1.27824 1.28598 1.30702 1.32600 1.37673 1.39449 1.47061 1.48359 1.51554 1.55162 1.57545 1.59364 1.60695 1.61237 1.63610 1.65752 1.68880 1.70147 1.73056 1.76616 1.79860 1.80734 1.81565 1.82226 1.85048 1.85325 1.86842 1.88205 1.88724 1.89860 1.90605 1.91194 1.95908 1.96143 1.98532 1.99655 2.03288 2.07788 2.08194 2.10196 2.10445 2.17001 2.18762 2.20121 2.25439 2.29422 2.31704 2.34738 2.35711 2.40201 2.40734 2.42473 2.48086 2.51516 2.55612 2.56230 2.60367 2.65279 2.68831 2.70686 2.72690 2.74979 2.76313 2.81290 2.85969 2.90837 2.92697 2.93924 2.95531 2.98794 3.01751 3.03741 3.04017 3.10742 3.17135 3.19519 3.39975 3.42811 18.89439 18.91176 19.11999 56.69556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H N N C H H H C H H H B H H I 0.110979 0.105947 0.303989 0.059817 0.058230 0.061204 0.057911 -0.382636 -0.382968 0.092597 0.092860 0.056709 0.046611 0.094767 0.060121 0.089374 0.045074 -0.178579 -0.048162 -0.039981 -0.303865 0.00000 3.15743167e+00 8.27187403e-02 -7.74149735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0254 0.2103 -1.9677 8.2658 -71.0983 -68.5281 -80.7813 -0.4199 -1.7726 0.1821 2.3709 4.9412 -7.3121 -0.4199 -1.7726 0.1821 -29.7497 -0.1082 -33.7974 -8.6686 -0.2819 -15.9677 -21.2778 0.3075 -4.7805 -0.3420 -1592.4461 -737.1959 -334.6985 3.0535 15.3917 0.6987 3.8418 19.0135 3.5954 -393.6191 -326.9632 -181.9910 -1.3680 9.7420 -1.7669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -629.592803 5.589E-9 5.063E-6 -0.3530531,3.6756586,-3.3226054,0.2622519,3.4785495,-0.6515321 C01 [X(C5H12B1I1N2)] 2.8059719 -0.2911263 1.6178047 -0.000014543 0.000008238 0.000000899 -0.000002952 0.000002992 -0.000000091 -0.000001576 -0.000009312 -0.000007307 0.000002173 -0.000001495 0.000000470 0.000002783 -0.000002725 -0.000000986 0.000000379 0.000003095 0.000002315 -0.000000047 0.000002403 0.000000148 0.000011484 0.000001673 0.000000844 -0.000002421 -0.000006406 -0.000004967 -0.000004484 0.000009578 0.000003786 0.000001232 -0.000000912 -0.000002609 0.000002167 -0.000004271 -0.000002784 0.000004219 -0.000001231 -0.000000597 0.000005033 -0.000005226 0.000001182 -0.000000782 0.000000435 0.000001121 -0.000003205 -0.000002081 0.000002320 -0.000001949 -0.000000074 0.000002198 -0.000003201 0.000009943 0.000020012 0.000001509 -0.000005350 -0.000003038 0.000002935 -0.000001717 -0.000005783 0.000001246 0.000002444 -0.000007132 225.78237000000001 AuxInfo=1/0/N:10,14,1,2,3,18,21,8,9/E:(1,2)(3,4)(8,9)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.3424,-.8975,.5146;1.4872,.6192,.3435;-.7485,.0392,.1355;1.9475,-1.4686,-.2062;1.6112,-1.2394,1.5285;2.0193,.8882,-.5855;2.0086,1.1,1.1847;-.0784,-1.1081,.2723;.1021,1.0645,.2657;-.6079,-2.4437,.1538;-1.6901,-2.392,-.0012;-.1503,-2.9589,-.7056;-.3989,-3.021,1.0686;-.1906,2.4505,-.0096;.1344,2.7221,-1.0278;-1.2699,2.6168,.0671;.3292,3.0897,.7193;-2.3159,.1738,-.1942;-2.9513,-.7967,.1597;-2.7771,1.224,.2017;-2.2835,.2194,-2.4903; Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.01 57 C1[X(C5H12BIN2)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.78237000000001 AuxInfo=1/0/N:10,14,1,2,3,18,21,8,9/E:(1,2)(3,4)(8,9)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.3424,-.8975,.5146;1.4872,.6192,.3435;-.7485,.0392,.1355;1.9475,-1.4686,-.2062;1.6112,-1.2394,1.5285;2.0193,.8882,-.5855;2.0086,1.1,1.1847;-.0784,-1.1081,.2723;.1021,1.0645,.2657;-.6079,-2.4437,.1538;-1.6901,-2.392,-.0012;-.1503,-2.9589,-.7056;-.3989,-3.021,1.0686;-.1906,2.4505,-.0096;.1344,2.7221,-1.0278;-1.2699,2.6168,.0671;.3292,3.0897,.7193;-2.3159,.1738,-.1942;-2.9513,-.7967,.1597;-2.7771,1.224,.2017;-2.2835,.2194,-2.4903; 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 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_I.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 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 21 1.5332 1.1009 1.1032 1.4566 1.1038 1.1003 1.457 1.3357 1.3385 1.6073 1.4416 1.4431 1.0945 1.1015 1.1017 1.1028 1.0947 1.1001 1.2128 1.2134 2.2968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 112.8418 112.7154 102.511 107.8807 110.6204 110.2283 112.3646 113.0575 102.6162 107.9745 109.8098 110.9632 109.2189 125.6011 125.1345 112.4688 120.3923 127.0928 112.0401 119.7659 126.0336 109.3314 110.172 110.3372 108.8075 109.2659 108.8992 110.6685 109.4213 109.6265 108.5298 109.2307 109.3396 112.5857 112.0971 101.1293 113.463 108.3604 108.3244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 21 19 20 21 11 12 13 11 12 13 15 16 17 15 16 17 10.7434 -111.7909 128.6235 133.2577 10.7235 -108.8622 -108.2628 129.203 9.6173 -6.3871 171.3116 -126.9406 50.7581 113.8324 -68.469 -10.676 -174.9634 108.998 -55.2894 -131.7099 64.0027 -0.055 -177.5662 177.5887 0.0775 7.1732 170.2733 -170.484 -7.3839 25.4427 154.8106 -89.9948 -157.2782 -27.9104 87.2842 178.6366 -61.8349 58.4419 -4.0297 115.4987 -124.2245 65.9605 -174.4912 -54.5881 -95.9554 23.5929 143.496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00027 0.00097 0.00135 0.00435 0.00517 0.00681 0.01200 0.01885 0.03496 0.04453 0.04534 0.04707 0.05025 0.05604 0.05962 0.05992 0.05999 0.06027 0.07357 0.07561 0.08452 0.08727 0.10310 0.11569 0.11750 0.13284 0.13451 0.14625 0.15882 0.17336 0.17888 0.18174 0.18294 0.20658 0.21356 0.22807 0.23403 0.24376 0.25720 0.28339 0.31398 0.31486 0.33020 0.33389 0.33580 0.33729 0.33865 0.33921 0.34297 0.34347 0.36299 0.36578 0.37177 0.39775 0.40011 0.51047 0.57455 Angle between quadratic step and forces= 73.92 degrees. 1 2 0.00021180 0.00000003 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 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.89738 2.08031 2.08478 2.75251 2.08593 2.07926 2.75340 2.52417 2.52934 3.03741 2.72428 2.72700 2.06827 2.08163 2.08191 2.08401 2.06870 2.07887 2.29194 2.29302 4.34024 1.96946 1.96726 1.78915 1.88287 1.93069 1.92385 1.96113 1.97323 1.79099 1.88451 1.91654 1.93667 1.90623 2.19215 2.18401 1.96295 2.10124 2.21819 1.95547 2.09031 2.19970 1.90819 1.92286 1.92575 1.89905 1.90705 1.90065 1.93153 1.90976 1.91334 1.89420 1.90644 1.90834 1.96499 1.95646 1.76504 1.98030 1.89125 1.89062 0.18751 -1.95112 2.24490 2.32579 0.18716 -1.90000 -1.88954 2.25502 0.16785 -0.11148 2.98995 -2.21553 0.88590 1.98675 -1.19501 -0.18633 -3.05369 1.90237 -0.96498 -2.29877 1.11706 -0.00096 -3.09911 3.09951 0.00135 0.12520 2.97183 -2.97551 -0.12887 0.44406 2.70195 -1.57071 -2.74502 -0.48713 1.52340 3.11780 -1.07922 1.02000 -0.07033 2.01583 -2.16813 1.15123 -3.04545 -0.95274 -1.67474 0.41177 2.50448 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00012 0.00000 0.00002 0.00002 -0.00005 -0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00008 -0.00006 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00010 -0.00004 -0.00007 -0.00019 -0.00018 -0.00016 -0.00024 -0.00023 -0.00021 -0.00020 -0.00019 -0.00017 0.00011 0.00030 0.00009 0.00029 0.00015 0.00035 0.00019 -0.00012 0.00022 -0.00009 0.00019 -0.00012 0.00001 -0.00021 0.00008 -0.00013 -0.00013 0.00020 -0.00021 0.00012 -0.00039 -0.00023 -0.00033 -0.00030 -0.00014 -0.00024 0.00011 0.00012 0.00008 0.00034 0.00034 0.00030 0.00007 0.00008 0.00006 -0.00029 -0.00028 -0.00030 0.00000 0.00001 0.00000 -0.00003 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00012 0.00000 0.00002 0.00002 -0.00005 -0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00008 -0.00006 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00010 -0.00004 -0.00007 -0.00019 -0.00018 -0.00016 -0.00024 -0.00023 -0.00021 -0.00020 -0.00019 -0.00017 0.00011 0.00030 0.00009 0.00029 0.00015 0.00035 0.00019 -0.00012 0.00022 -0.00009 0.00019 -0.00012 0.00001 -0.00021 0.00008 -0.00013 -0.00013 0.00020 -0.00021 0.00012 -0.00039 -0.00023 -0.00033 -0.00030 -0.00014 -0.00024 0.00011 0.00012 0.00008 0.00034 0.00034 0.00030 0.00007 0.00008 0.00006 -0.00029 -0.00028 -0.00030 2.89738 2.08032 2.08479 2.75248 2.08592 2.07926 2.75338 2.52417 2.52933 3.03739 2.72426 2.72697 2.06827 2.08164 2.08192 2.08401 2.06871 2.07887 2.29194 2.29300 4.34037 1.96946 1.96727 1.78917 1.88282 1.93069 1.92386 1.96116 1.97324 1.79098 1.88448 1.91656 1.93666 1.90621 2.19223 2.18395 1.96296 2.10125 2.21818 1.95551 2.09031 2.19974 1.90820 1.92288 1.92575 1.89904 1.90707 1.90061 1.93154 1.90975 1.91334 1.89421 1.90644 1.90832 1.96501 1.95647 1.76500 1.98040 1.89120 1.89055 0.18732 -1.95130 2.24474 2.32555 0.18693 -1.90021 -1.88974 2.25483 0.16768 -0.11137 2.99026 -2.21544 0.88619 1.98690 -1.19466 -0.18614 -3.05381 1.90260 -0.96507 -2.29858 1.11694 -0.00095 -3.09932 3.09959 0.00122 0.12507 2.97203 -2.97571 -0.12875 0.44367 2.70172 -1.57104 -2.74533 -0.48727 1.52316 3.11790 -1.07911 1.02008 -0.07000 2.01618 -2.16782 1.15130 -3.04537 -0.95269 -1.67502 0.41149 2.50417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001117 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.456815e-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 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 21 1.5332 1.1009 1.1032 1.4566 1.1038 1.1003 1.457 1.3357 1.3385 1.6073 1.4416 1.4431 1.0945 1.1015 1.1017 1.1028 1.0947 1.1001 1.2128 1.2134 2.2968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 112.8418 112.7154 102.511 107.8807 110.6204 110.2283 112.3646 113.0575 102.6162 107.9745 109.8098 110.9632 109.2189 125.6011 125.1345 112.4688 120.3923 127.0928 112.0401 119.7659 126.0336 109.3314 110.172 110.3372 108.8075 109.2659 108.8992 110.6685 109.4213 109.6265 108.5298 109.2307 109.3396 112.5857 112.0971 101.1293 113.463 108.3604 108.3244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 21 19 20 21 11 12 13 11 12 13 15 16 17 15 16 10.7434 -111.7909 128.6235 133.2577 10.7235 -108.8622 -108.2628 129.203 9.6173 -6.3871 171.3116 -126.9406 50.7581 113.8324 -68.469 -10.676 -174.9634 108.998 -55.2894 -131.7099 64.0027 -0.055 -177.5662 177.5887 0.0775 7.1732 170.2733 -170.484 -7.3839 25.4427 154.8106 -89.9948 -157.2782 -27.9104 87.2842 178.6366 -61.8349 58.4419 -4.0297 115.4987 -124.2245 65.9605 -174.4912 -54.5881 -95.9554 23.5929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 208 A 198 A 198 351 208 43 43 599.1316436349 21 21 21 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 -0.0158465379 0.000000 1.533227 0.000000 2.322259 2.319076 0.000000 1.100853 2.207505 3.107832 0.000000 1.103219 2.207765 3.023778 1.781783 0.000000 2.203893 1.103826 2.983505 2.388192 3.026912 0.000000 2.209724 1.100296 3.134908 2.921651 2.397697 1.782885 0.000000 1.456564 2.332364 1.335734 2.112547 2.109475 3.020114 3.172353 0.000000 2.334443 1.457037 1.338472 3.169344 3.029818 2.105113 2.116775 2.180075 0.000000 2.514863 3.715817 2.487005 2.758682 2.874787 4.306999 4.524032 1.441626 3.581061 0.000000 3.419863 4.391100 2.610773 3.758549 3.816637 4.986039 5.223103 2.078655 3.902586 1.094483 0.000000 2.822520 4.072529 3.170862 2.621302 3.324286 4.418352 4.970838 2.094498 4.146682 1.101549 1.785684 0.000000 2.801428 4.163475 3.218367 3.088710 2.725038 4.885191 4.774109 2.096661 4.193640 1.101698 1.790904 1.792572 0.000000 3.719359 2.508605 2.479192 4.468687 4.384876 2.766965 2.843693 3.571495 1.443066 4.914673 5.069320 5.454150 5.580582 0.000000 4.115805 2.851768 3.054625 4.639447 4.940558 2.666796 3.322519 4.050442 2.102870 5.350991 5.526015 5.697295 6.136987 1.102813 0.000000 4.401634 3.415874 2.630668 5.207362 5.030538 3.772629 3.781291 3.916229 2.081198 5.104386 5.026855 5.739288 5.791944 1.094709 1.783792 0.000000 4.119020 2.754178 3.287541 4.924806 4.586881 3.066882 2.644975 4.241226 2.087839 5.640680 5.886101 6.232724 6.163875 1.100088 1.795988 1.790591 0.000000 3.877218 3.866657 1.607326 4.568771 4.515142 4.411009 4.632543 2.620561 2.617481 3.144797 2.648035 3.842538 3.934013 3.119954 3.632148 2.670340 4.041525 0.000000 4.309531 4.662572 2.356245 4.958187 4.783941 5.301067 5.408269 2.891995 3.577497 2.864335 2.039957 3.642746 3.505539 4.265511 4.828458 3.806319 5.116640 1.212840 0.000000 4.644201 4.309332 2.350155 5.453256 5.204370 4.872163 4.887209 3.567467 2.884293 4.261427 3.781242 5.021942 4.942409 2.870372 3.497575 2.056674 3.660398 1.213415 2.028614 0.000000 4.839816 4.733745 3.046924 5.095833 5.783351 4.752815 5.718673 3.775791 3.741749 4.109890 3.656138 4.223422 5.168917 3.938515 3.774731 3.649037 5.036562 2.296758 2.915642 2.915454 0.000000 C5H12BIN2 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 0 225.78237000000001 AuxInfo=1/0/N:10,14,1,2,3,18,21,8,9/E:(1,2)(3,4)(8,9)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:2.9302,-.6584,-.6355;2.7739,.8652,-.7071;1.0802,-.0132,.6112;2.9206,-1.136,-1.6273;3.8548,-.968,-.1194;2.4896,1.2113,-1.716;3.6835,1.4063,-.4064;1.7631,-1.0593,.1382;1.6844,1.1176,.2268;1.4265,-2.4538,.2809;.538,-2.5492,.9129;1.2101,-2.8951,-.7049;2.2618,-3.004,.7427;1.1545,2.4527,.3655;.6597,2.7738,-.5662;.4173,2.4694,1.1746;1.9707,3.1514,.6018;-.2848,-.0915,1.4562;-.4057,-1.1424,2.0495;-.441,.8828,2.1624;-1.8502,-.0246,-.2232; 1.6066571 0.5764703 0.4777964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -629.592803006001 -629.592803006 1 4.414794525051e+02 -2.596959372285e+03 9.267713196768e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572772136 LenY= 1572728431 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. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 6245 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=404540501. 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= 19701 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.01D-14 1.52D-09 XBig12= 5.32D+01 4.13D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.01D-14 1.52D-09 XBig12= 4.23D+00 3.92D-01. 63 vectors produced by pass 2 Test12= 1.01D-14 1.52D-09 XBig12= 1.14D-01 9.20D-02. 63 vectors produced by pass 3 Test12= 1.01D-14 1.52D-09 XBig12= 1.33D-03 6.41D-03. 63 vectors produced by pass 4 Test12= 1.01D-14 1.52D-09 XBig12= 8.38D-06 3.51D-04. 63 vectors produced by pass 5 Test12= 1.01D-14 1.52D-09 XBig12= 4.70D-08 3.34D-05. 44 vectors produced by pass 6 Test12= 1.01D-14 1.52D-09 XBig12= 2.14D-10 1.95D-06. 8 vectors produced by pass 7 Test12= 1.01D-14 1.52D-09 XBig12= 9.15D-13 1.19D-07. 3 vectors produced by pass 8 Test12= 1.01D-14 1.52D-09 XBig12= 3.91D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 433 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.197 -1.273 109.819 3.539 -0.773 91.116 124.812 -0.956 117.008 7.860 -0.417 108.824 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) PT1501S 2025-06-25T15:34:21.000 -14.50870 -14.50668 -10.39223 -10.37182 -10.37090 -10.34806 -10.34559 -6.89454 -6.82225 -4.91300 -4.90394 -4.90350 -1.94717 -1.94450 -1.94408 -1.93636 -1.93636 -1.14109 -1.03531 -0.89745 -0.86127 -0.79753 -0.74929 -0.73583 -0.68753 -0.63590 -0.62994 -0.59082 -0.56008 -0.55673 -0.54233 -0.53337 -0.52882 -0.48993 -0.48555 -0.48274 -0.45587 -0.41888 -0.38565 -0.33635 -0.33132 -0.28614 -0.28207 0.04150 0.10498 0.13556 0.14402 0.15700 0.16222 0.17525 0.19271 0.19727 0.20059 0.20598 0.20757 0.21108 0.23710 0.24515 0.26879 0.27556 0.27935 0.30041 0.34637 0.35188 0.37444 0.39112 0.39738 0.45468 0.46445 0.47435 0.47940 0.49232 0.51123 0.51430 0.51859 0.52962 0.54385 0.55584 0.55727 0.56532 0.59087 0.61617 0.61994 0.62707 0.64697 0.66390 0.68287 0.69297 0.69916 0.70556 0.71074 0.72520 0.73992 0.74026 0.74866 0.75652 0.76019 0.76724 0.77965 0.78738 0.79642 0.81254 0.82810 0.84598 0.87460 0.90064 0.92287 0.94074 0.95844 1.02584 1.04007 1.07778 1.10034 1.15963 1.18513 1.19977 1.27824 1.28598 1.30702 1.32600 1.37673 1.39449 1.47061 1.48359 1.51554 1.55162 1.57545 1.59364 1.60695 1.61237 1.63610 1.65752 1.68880 1.70147 1.73056 1.76616 1.79860 1.80734 1.81565 1.82226 1.85048 1.85325 1.86842 1.88205 1.88724 1.89860 1.90605 1.91194 1.95908 1.96143 1.98532 1.99655 2.03288 2.07788 2.08194 2.10196 2.10445 2.17001 2.18762 2.20121 2.25439 2.29422 2.31704 2.34738 2.35711 2.40201 2.40734 2.42473 2.48086 2.51516 2.55612 2.56230 2.60367 2.65279 2.68831 2.70686 2.72690 2.74979 2.76313 2.81290 2.85969 2.90837 2.92697 2.93924 2.95531 2.98794 3.01751 3.03741 3.04017 3.10742 3.17135 3.19519 3.39975 3.42811 18.89439 18.91176 19.11999 56.69556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H N N C H H H C H H H B H H I 0.110979 0.105947 0.303990 0.059817 0.058230 0.061204 0.057911 -0.382636 -0.382968 0.092598 0.092860 0.056709 0.046611 0.094767 0.060121 0.089374 0.045074 -0.178579 -0.048162 -0.039981 -0.303865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 14 18 21 C C C N N C C B I 0.229026 0.225062 0.303990 -0.382636 -0.382968 0.288778 0.289336 -0.266722 -0.303865 -0.00000 3.15743173e+00 8.27186725e-02 -7.74148993e-01 1.23197335e+02 -1.27260729e+00 1.09818575e+02 3.53903345e+00 -7.73441153e-01 9.11158618e+01 -3.0325 0.0004 0.0006 0.0008 5.0721 8.0085 35.1774 59.7392 79.6839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0904 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0.028037 0.064559 0.100000e+01 0.000000 0.000000 0.144326e+09 8.159346 18.787589 0.130466e+07 6.115497 14.081451 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0254 0.2102 -1.9677 8.2658 -71.0983 -68.5281 -80.7813 -0.4199 -1.7726 0.1821 2.3709 4.9412 -7.3121 -0.4199 -1.7726 0.1821 -29.7497 -0.1082 -33.7974 -8.6686 -0.2819 -15.9677 -21.2778 0.3075 -4.7805 -0.3420 -1592.4461 -737.1959 -334.6985 3.0535 15.3917 0.6987 3.8418 19.0135 3.5954 -393.6191 -326.9632 -181.9910 -1.3680 9.7420 -1.7669 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AuxInfo=1/0/N:10,14,1,2,3,18,21,8,9/E:(1,2)(3,4)(8,9)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.3424,-.8975,.5146;1.4872,.6192,.3435;-.7485,.0392,.1355;1.9475,-1.4686,-.2062;1.6112,-1.2394,1.5285;2.0193,.8882,-.5855;2.0086,1.1,1.1847;-.0784,-1.1081,.2723;.1021,1.0645,.2657;-.6079,-2.4437,.1538;-1.6901,-2.392,-.0012;-.1503,-2.9589,-.7056;-.3989,-3.021,1.0686;-.1906,2.4505,-.0096;.1344,2.7221,-1.0278;-1.2699,2.6168,.0671;.3292,3.0897,.7193;-2.3159,.1738,-.1942;-2.9513,-.7967,.1597;-2.7771,1.224,.2017;-2.2835,.2194,-2.4903; Gaussian 16 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C5H12BIN2)] RwB97XD 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 0 225.78237000000001 AuxInfo=1/0/N:10,14,1,2,3,18,21,8,9/E:(1,2)(3,4)(8,9)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.3424,-.8975,.5146;1.4872,.6192,.3435;-.7485,.0392,.1355;1.9475,-1.4686,-.2062;1.6112,-1.2394,1.5285;2.0193,.8882,-.5855;2.0086,1.1,1.1847;-.0784,-1.1081,.2723;.1021,1.0645,.2657;-.6079,-2.4437,.1538;-1.6901,-2.392,-.0012;-.1503,-2.9589,-.7056;-.3989,-3.021,1.0686;-.1906,2.4505,-.0096;.1344,2.7221,-1.0278;-1.2699,2.6168,.0671;.3292,3.0897,.7193;-2.3159,.1738,-.1942;-2.9513,-.7967,.1597;-2.7771,1.224,.2017;-2.2835,.2194,-2.4903; chk=imidazolidine_I.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 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 527 A 466 A 466 721 527 43 43 599.1316436349 21 21 21 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 -0.0158465379 0.000000 1.533227 0.000000 2.322259 2.319076 0.000000 1.100853 2.207505 3.107832 0.000000 1.103219 2.207765 3.023778 1.781783 0.000000 2.203893 1.103826 2.983505 2.388192 3.026912 0.000000 2.209724 1.100296 3.134908 2.921651 2.397697 1.782885 0.000000 1.456564 2.332364 1.335734 2.112547 2.109475 3.020114 3.172353 0.000000 2.334443 1.457037 1.338472 3.169344 3.029818 2.105113 2.116775 2.180075 0.000000 2.514863 3.715817 2.487005 2.758682 2.874787 4.306999 4.524032 1.441626 3.581061 0.000000 3.419863 4.391100 2.610773 3.758549 3.816637 4.986039 5.223103 2.078655 3.902586 1.094483 0.000000 2.822520 4.072529 3.170862 2.621302 3.324286 4.418352 4.970838 2.094498 4.146682 1.101549 1.785684 0.000000 2.801428 4.163475 3.218367 3.088710 2.725038 4.885191 4.774109 2.096661 4.193640 1.101698 1.790904 1.792572 0.000000 3.719359 2.508605 2.479192 4.468687 4.384876 2.766965 2.843693 3.571495 1.443066 4.914673 5.069320 5.454150 5.580582 0.000000 4.115805 2.851768 3.054625 4.639447 4.940558 2.666796 3.322519 4.050442 2.102870 5.350991 5.526015 5.697295 6.136987 1.102813 0.000000 4.401634 3.415874 2.630668 5.207362 5.030538 3.772629 3.781291 3.916229 2.081198 5.104386 5.026855 5.739288 5.791944 1.094709 1.783792 0.000000 4.119020 2.754178 3.287541 4.924806 4.586881 3.066882 2.644975 4.241226 2.087839 5.640680 5.886101 6.232724 6.163875 1.100088 1.795988 1.790591 0.000000 3.877218 3.866657 1.607326 4.568771 4.515142 4.411009 4.632543 2.620561 2.617481 3.144797 2.648035 3.842538 3.934013 3.119954 3.632148 2.670340 4.041525 0.000000 4.309531 4.662572 2.356245 4.958187 4.783941 5.301067 5.408269 2.891995 3.577497 2.864335 2.039957 3.642746 3.505539 4.265511 4.828458 3.806319 5.116640 1.212840 0.000000 4.644201 4.309332 2.350155 5.453256 5.204370 4.872163 4.887209 3.567467 2.884293 4.261427 3.781242 5.021942 4.942409 2.870372 3.497575 2.056674 3.660398 1.213415 2.028614 0.000000 4.839816 4.733745 3.046924 5.095833 5.783351 4.752815 5.718673 3.775791 3.741749 4.109890 3.656138 4.223422 5.168917 3.938515 3.774731 3.649037 5.036562 2.296758 2.915642 2.915454 0.000000 C5H12BIN2 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 0 225.78237000000001 AuxInfo=1/0/N:10,14,1,2,3,18,21,8,9/E:(1,2)(3,4)(8,9)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:2.9302,-.6584,-.6355;2.7739,.8652,-.7071;1.0802,-.0132,.6112;2.9206,-1.136,-1.6273;3.8548,-.968,-.1194;2.4896,1.2113,-1.716;3.6835,1.4063,-.4064;1.7631,-1.0593,.1382;1.6844,1.1176,.2268;1.4265,-2.4538,.2809;.538,-2.5492,.9129;1.2101,-2.8951,-.7049;2.2618,-3.004,.7427;1.1545,2.4527,.3655;.6597,2.7738,-.5662;.4173,2.4694,1.1746;1.9707,3.1514,.6018;-.2848,-.0915,1.4562;-.4057,-1.1424,2.0495;-.441,.8828,2.1624;-1.8502,-.0246,-.2232; 1.6066571 0.5764703 0.4777964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -629.780447288866 -629.867518581468 -0.087071292602 -629.958043433157 -0.090524851689 -629.958223949468 -0.000180516311 -629.958257193793 -0.000033244325 -629.958259972678 -0.000002778885 -629.958260109975 -0.000000137297 -629.958260124500 -0.000000014525 -629.958260126496 -0.000000001995 -629.958260126759 -0.000000000264 -629.958260126801 -0.000000000041 -629.958260126809 -0.000000000009 -629.958260127 12 4.437261578008e+02 -2.599859568951e+03 9.270593539265e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572297114 LenY= 1572018858 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. PT2515.200S 2025-06-25T15:37:51.000 -14.49848 -14.49655 -10.38052 -10.35899 -10.35807 -10.33340 -10.33089 -6.89904 -6.81293 -4.91559 -4.90887 -4.90858 -1.95030 -1.94826 -1.94799 -1.94220 -1.94220 -1.14725 -1.04327 -0.90259 -0.86579 -0.80350 -0.75260 -0.74093 -0.69110 -0.63699 -0.62942 -0.59087 -0.56081 -0.55977 -0.53971 -0.53327 -0.52883 -0.48973 -0.48513 -0.48132 -0.45634 -0.42148 -0.39023 -0.33952 -0.33121 -0.29200 -0.28826 0.03655 0.08056 0.10965 0.11968 0.12927 0.13911 0.14281 0.16100 0.16425 0.17068 0.17188 0.17500 0.18021 0.18492 0.19003 0.20023 0.20788 0.21042 0.22435 0.24201 0.24559 0.26144 0.27443 0.27697 0.27970 0.28323 0.29073 0.30817 0.31191 0.32074 0.32244 0.33275 0.34950 0.35733 0.36204 0.38611 0.39190 0.39799 0.40473 0.41769 0.43052 0.43983 0.44420 0.45238 0.45395 0.47438 0.48428 0.49264 0.49460 0.50181 0.50816 0.50962 0.52128 0.52373 0.53118 0.53323 0.53945 0.55609 0.56304 0.57922 0.58365 0.59037 0.59663 0.60554 0.61919 0.63540 0.66128 0.66191 0.67560 0.68427 0.69862 0.72794 0.72988 0.74113 0.74538 0.77326 0.79238 0.79369 0.81607 0.83214 0.83300 0.85051 0.85731 0.85971 0.87976 0.88846 0.89540 0.89830 0.93028 0.95101 0.96329 0.96926 0.99460 1.00493 1.00572 1.01339 1.01708 1.03023 1.03448 1.03926 1.05415 1.06993 1.07495 1.08082 1.08159 1.09020 1.10200 1.10798 1.11595 1.12614 1.12872 1.15216 1.16425 1.18610 1.18811 1.19662 1.20747 1.20893 1.24852 1.26029 1.26583 1.27859 1.30132 1.30520 1.31481 1.32743 1.33314 1.34298 1.36019 1.38527 1.39339 1.40359 1.41636 1.41809 1.44456 1.46253 1.46618 1.47562 1.49805 1.50232 1.50451 1.51912 1.53219 1.54177 1.55257 1.55444 1.55908 1.56340 1.57954 1.58638 1.59445 1.60009 1.61463 1.62058 1.63234 1.63944 1.64191 1.67623 1.68879 1.69763 1.71201 1.73368 1.73983 1.76130 1.78086 1.79298 1.80918 1.81618 1.84105 1.85664 1.87732 1.93935 1.96070 1.96466 1.98461 2.01626 2.02385 2.06371 2.08042 2.09106 2.12500 2.13995 2.17141 2.20122 2.23009 2.25220 2.26272 2.28547 2.31101 2.32317 2.37326 2.39660 2.41669 2.42612 2.45569 2.47210 2.51674 2.51952 2.52929 2.54253 2.58909 2.60191 2.61810 2.63590 2.64639 2.67300 2.67884 2.69109 2.71612 2.73109 2.74443 2.75525 2.77524 2.80266 2.81260 2.82261 2.85473 2.86316 2.88101 2.90171 2.91383 2.92942 2.95690 2.97471 2.98253 3.00779 3.01938 3.02352 3.03683 3.05295 3.06285 3.08031 3.09496 3.10294 3.12164 3.13977 3.15877 3.16389 3.18880 3.19378 3.19899 3.19973 3.21324 3.22792 3.24045 3.24946 3.26190 3.27407 3.27465 3.29210 3.32259 3.32953 3.33632 3.35212 3.38435 3.38865 3.40538 3.41493 3.42525 3.42879 3.45468 3.45997 3.46892 3.47542 3.47746 3.50083 3.52318 3.53219 3.55057 3.56520 3.57135 3.59323 3.60281 3.61057 3.61310 3.63883 3.65230 3.65585 3.67954 3.70143 3.70952 3.72220 3.72438 3.74518 3.76213 3.77131 3.77842 3.79449 3.82372 3.83212 3.85137 3.88153 3.89166 3.90563 3.92415 3.92852 3.94537 3.95248 3.96471 3.97941 4.01401 4.03033 4.04528 4.06990 4.07656 4.09263 4.12049 4.12505 4.13043 4.14531 4.16309 4.17841 4.19028 4.19185 4.20562 4.21569 4.22641 4.23712 4.25181 4.25440 4.26163 4.27584 4.27942 4.30773 4.31684 4.33777 4.34423 4.35507 4.37939 4.41278 4.43029 4.43417 4.44987 4.45766 4.48826 4.49292 4.54018 4.56137 4.59574 4.59967 4.63399 4.64143 4.65323 4.68164 4.70463 4.73928 4.75128 4.79180 4.80478 4.81371 4.83041 4.83984 4.84583 4.86847 4.90012 4.91203 4.95048 4.96998 4.98740 5.00233 5.02878 5.06259 5.07378 5.08007 5.10051 5.13304 5.14467 5.15294 5.18081 5.19094 5.21592 5.22788 5.23957 5.27937 5.28899 5.30206 5.34133 5.35558 5.36302 5.40451 5.42182 5.43593 5.44297 5.46913 5.48170 5.48608 5.50303 5.52446 5.55328 5.57191 5.60334 5.62724 5.64482 5.65269 5.66290 5.67646 5.70033 5.71347 5.73259 5.74160 5.80971 5.83476 5.92275 5.96263 5.99304 5.99954 6.07456 6.21131 6.29486 6.31245 15.63326 23.13532 23.49992 23.51195 23.72205 23.75547 33.19381 33.22611 34.86998 34.88239 35.09110 43.07529 119.81346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H N N C H H H C H H H B H H I -0.050913 -0.045014 0.165824 0.094314 0.091725 0.090253 0.095601 -0.087979 -0.104043 -0.160618 0.123560 0.106456 0.097326 -0.165803 0.112547 0.123438 0.096807 -0.303451 -0.010055 -0.007591 -0.262384 -0.00000 7.9161 0.2002 -1.7755 8.1152 -71.7837 -69.3450 -81.2887 -0.3754 -1.9524 0.1808 2.3555 4.7941 -7.1496 -0.3754 -1.9524 0.1808 -28.2687 -0.0475 -33.1730 -8.4836 -0.1304 -14.8437 -20.9094 0.1920 -4.3858 -0.3074 -1612.2756 -754.6191 -342.9951 4.1055 16.7304 1.5223 4.1206 17.2141 3.5672 -399.8307 -331.4482 -185.9413 -1.4704 10.2086 -2.0429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON01 GRUFOR 2025-06-25T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-629.9582601 RMSD=3.746e-09 Dipole=2.7229458,-0.28346,1.642889 Quadrupole=-0.1669487,3.5656563,-3.3987077,0.2456445,3.4096485,-0.6194128 PG=C01 [X(C5H12B1I1N2)] 0 1.3423630271 -0.8974950425 0.5146290318 0 1.4872218297 0.6192471171 0.3434722718 0 -0.7485032073 0.0392338127 0.1355466852 0 1.9474679441 -1.4686082064 -0.2061732861 0 1.6111570151 -1.2393990348 1.5285048551 0 2.019290169 0.8881699278 -0.5855140196 0 2.0086107703 1.1000000677 1.1847099567 0 -0.0783666427 -1.108116079 0.2722560831 0 0.1020537056 1.064470626 0.2657349545 0 -0.6078967485 -2.4437259634 0.1538067581 0 -1.690118605 -2.3919818092 -0.0011519202 0 -0.1503223724 -2.9589316067 -0.705611395 0 -0.3988518618 -3.021012775 1.0685625471 0 -0.1905954504 2.4504726174 -0.0095705714 0 0.1343949966 2.7221158133 -1.0277977901 0 -1.2698720828 2.6168111516 0.0671256474 0 0.3292474031 3.089737315 0.7193315769 0 -2.3158662322 0.1738014491 -0.1942426825 0 -2.9513417167 -0.7967145872 0.1596649101 0 -2.7771140199 1.2239658922 0.2017121421 0 -2.2834664308 0.2194026345 -2.4903198349