Gaussian 16 GINC-BERON02 GRUFOR coments ES64L-G16RevC.01 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 31 31 177 (5D, 7F) def2SVP 57 57 C1[X(C5H13BN2)] C1[X(C5H13BN2)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 98.87790000000001 0 1 AuxInfo=1/0/N:10,14,1,2,3,18,8,9/E:(1,2)(3,4)(7,8)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHH/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;-2.5019,-.3384,-1.7249;-2.8176,-.3162,.1759;-2.5174,1.3354,-.7703; /NFS_R1/Quicomp/gaussian/g16/g16 Output=imidazolidine_H.log chk=imidazolidine_H.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 1 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 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 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 (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 1.18 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 -60.4351 59.5649 179.5649 119.565 -120.435 -0.435 175.3866 -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 185 A 177 A 291 185 393.5509794343 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 22 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00114 0.00188 0.00274 0.00481 0.00690 0.01549 0.01853 0.03840 0.04654 0.05685 0.05969 0.06854 0.07337 0.07382 0.07536 0.07676 0.07841 0.07877 0.07956 0.08273 0.10557 0.15125 0.15478 0.15772 0.15919 0.16000 0.16045 0.16182 0.16334 0.16565 0.17582 0.20649 0.23312 0.24367 0.24898 0.26024 0.26166 0.26185 0.27736 0.29573 0.31366 0.31552 0.31654 0.31699 0.31980 0.34356 0.35861 0.36672 0.37144 0.37190 0.37228 0.37237 0.37919 0.43656 0.48232 0.54653 -8.28218191e-08 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 2.89453 2.07997 2.08785 2.74810 2.08712 2.08001 2.75248 2.53681 2.53378 3.02812 2.72190 2.72265 2.07028 2.08053 2.08550 2.08463 2.06911 2.08178 2.32736 2.33012 2.31252 1.97245 1.96044 1.78355 1.88098 1.94088 1.92535 1.96266 1.97298 1.78743 1.88078 1.92197 1.93771 1.88929 2.15945 2.23417 1.96804 2.10846 2.18534 1.96577 2.09384 2.21423 1.90085 1.91781 1.94025 1.90762 1.90018 1.89683 1.93124 1.89874 1.92505 1.90495 1.89392 1.90979 1.86610 1.84096 1.95332 1.90899 1.94420 1.94574 0.24386 -1.89080 2.30630 2.37671 0.24204 -1.84404 -1.84337 2.30515 0.21907 -0.20656 -3.13870 -2.31582 1.03523 1.88134 -1.05080 -0.18447 3.09374 1.90659 -1.09839 -2.29505 0.98315 0.10022 3.02145 -3.01773 -0.09650 0.06312 3.05670 -3.10343 -0.10985 -0.93209 1.09886 -3.06548 2.23801 -2.01423 0.10462 -3.03986 -0.95078 1.14971 0.33861 2.42769 -1.75500 1.02226 3.11488 -1.07352 -1.96155 0.13106 2.22586 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00003 0.00004 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 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 0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00006 -0.00002 0.00001 -0.00005 -0.00007 0.00003 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00005 -0.00001 0.00006 0.00001 -0.00001 -0.00010 0.00002 0.00000 0.00006 0.00001 0.00001 -0.00010 0.00009 -0.00008 -0.00000 -0.00000 -0.00009 0.00007 -0.00003 -0.00012 0.00016 -0.00004 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00007 -0.00001 -0.00005 -0.00005 -0.00001 0.00004 0.00010 -0.00010 0.00001 -0.00000 -0.00004 0.00004 -0.00059 -0.00062 -0.00054 -0.00055 -0.00058 -0.00050 -0.00064 -0.00067 -0.00059 0.00051 0.00062 0.00041 0.00053 0.00048 0.00059 0.00057 0.00051 0.00063 0.00057 0.00058 0.00052 -0.00017 -0.00032 -0.00023 -0.00037 -0.00027 -0.00023 -0.00022 -0.00018 -0.00026 -0.00026 -0.00028 -0.00033 -0.00033 -0.00034 0.00024 0.00022 0.00026 0.00038 0.00036 0.00040 0.00071 0.00070 0.00071 0.00066 0.00065 0.00066 0.00008 0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00003 -0.00004 -0.00009 -0.00002 -0.00004 -0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00011 0.00003 -0.00008 -0.00005 0.00003 0.00018 -0.00003 -0.00002 -0.00005 -0.00006 0.00010 0.00007 -0.00013 0.00006 0.00007 0.00010 0.00008 -0.00020 0.00012 0.00011 -0.00019 0.00008 -0.00003 -0.00006 0.00003 -0.00005 0.00002 -0.00003 0.00002 0.00000 0.00006 0.00001 -0.00007 -0.00011 0.00001 0.00004 -0.00005 0.00006 0.00005 -0.00003 0.00008 0.00004 -0.00015 -0.00004 -0.00008 0.00003 0.00015 0.00011 -0.00015 -0.00005 0.00001 0.00011 -0.00007 0.00003 -0.00008 -0.00032 -0.00009 -0.00034 -0.00006 -0.00030 0.00012 0.00005 0.00019 0.00012 -0.00001 0.00028 -0.00009 0.00021 -0.00043 -0.00054 -0.00045 -0.00034 -0.00045 -0.00036 0.00014 0.00021 0.00018 0.00021 0.00028 0.00025 0.00005 0.00012 0.00005 -0.00027 -0.00020 -0.00027 0.00011 0.00002 -0.00000 -0.00003 0.00000 0.00002 -0.00003 -0.00003 -0.00002 -0.00007 -0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00006 0.00002 -0.00002 -0.00004 0.00002 0.00008 -0.00001 -0.00002 0.00001 -0.00005 0.00011 -0.00003 -0.00005 -0.00003 0.00007 0.00010 -0.00002 -0.00013 0.00008 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00006 0.00002 0.00005 0.00001 -0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00009 0.00005 -0.00006 0.00001 0.00008 -0.00062 -0.00054 -0.00050 -0.00070 -0.00062 -0.00058 -0.00061 -0.00052 -0.00048 0.00035 0.00057 0.00042 0.00064 0.00040 0.00062 0.00049 0.00018 0.00053 0.00023 0.00052 0.00022 -0.00006 -0.00027 -0.00004 -0.00026 -0.00028 0.00005 -0.00030 0.00003 -0.00069 -0.00080 -0.00073 -0.00067 -0.00078 -0.00071 0.00038 0.00043 0.00043 0.00059 0.00064 0.00065 0.00076 0.00081 0.00076 0.00040 0.00045 0.00039 2.89463 2.07999 2.08785 2.74807 2.08712 2.08003 2.75246 2.53677 2.53376 3.02805 2.72186 2.72262 2.07028 2.08050 2.08551 2.08462 2.06911 2.08178 2.32737 2.33013 2.31251 1.97239 1.96046 1.78353 1.88095 1.94090 1.92543 1.96266 1.97296 1.78744 1.88073 1.92208 1.93768 1.88924 2.15942 2.23424 1.96814 2.10844 2.18522 1.96585 2.09383 2.21420 1.90090 1.91779 1.94024 1.90765 1.90012 1.89685 1.93129 1.89875 1.92500 1.90496 1.89392 1.90975 1.86609 1.84087 1.95337 1.90893 1.94421 1.94582 0.24324 -1.89134 2.30580 2.37600 0.24143 -1.84462 -1.84398 2.30463 0.21858 -0.20621 -3.13813 -2.31540 1.03587 1.88174 -1.05018 -0.18398 3.09393 1.90712 -1.09816 -2.29453 0.98337 0.10016 3.02118 -3.01777 -0.09675 0.06284 3.05676 -3.10373 -0.10982 -0.93278 1.09806 -3.06621 2.23734 -2.01501 0.10391 -3.03949 -0.95035 1.15015 0.33920 2.42834 -1.75435 1.02303 3.11569 -1.07276 -1.96115 0.13151 2.22625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.001689 0.000457 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.797249e-08 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 1.5317 1.1007 1.1048 1.4542 1.1045 1.1007 1.4566 1.3424 1.3408 1.6024 1.4404 1.4408 1.0955 1.101 1.1036 1.1031 1.0949 1.1016 1.2316 1.233 1.2237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 113.0132 112.3249 102.1899 107.7724 111.2042 110.3144 112.4523 113.0435 102.4121 107.7606 110.1208 111.0223 108.2483 123.7272 128.0084 112.7601 120.8057 125.211 112.63 119.9682 126.8663 108.911 109.8823 111.1683 109.2988 108.8722 108.6802 110.6519 108.7897 110.2972 109.1455 108.5134 109.4227 106.9196 105.4791 111.9168 109.3769 111.3942 111.4824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13.9724 -108.3348 132.1413 136.1752 13.868 -105.6559 -105.6173 132.0755 12.5516 -11.8353 -179.8345 -132.6867 59.3141 107.7927 -60.2065 -10.5691 177.2584 109.2394 -62.933 -131.497 56.3306 5.742 173.1162 -172.9031 -5.5288 3.6167 175.1363 -177.8135 -6.294 -53.4048 62.9601 -175.639 128.2284 -115.4067 5.9943 -174.1713 -54.4757 65.8738 19.4009 139.0965 -100.554 58.5714 178.4694 -61.5079 -112.3885 7.5094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0135293656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 AuxInfo=1/0/N:10,14,1,2,3,18,8,9/E:(1,2)(3,4)(7,8)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHH/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;-2.5019,-.3384,-1.7249;-2.8176,-.3162,.1759;-2.5174,1.3354,-.7703; 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 4.485387 4.652231 2.326564 4.949514 5.296288 5.108746 5.555214 3.167941 3.569099 3.249998 2.520308 4.121245 3.706993 3.863526 4.770752 3.228864 4.265604 1.180000 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 1.926932 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 1.926932 0.000000 C5H13BN2 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 98.87790000000001 AuxInfo=1/0/N:10,14,1,2,3,18,8,9/E:(1,2)(3,4)(7,8)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.6887,-.8762,-.1149;1.8001,.6399,-.186;-.5762,.0419,-.4163;2.3057,-1.3527,-.9175;2.0785,-1.2505,.8651;2.4092,.9435,-1.0746;2.3196,1.0391,.7208;.2214,-1.247,-.2784;.3926,1.209,-.2902;-.7483,-1.786,.686;-1.7127,-1.846,.2264;-.4389,-2.7626,.9948;-.799,-1.1416,1.5387;-.4485,1.8592,.7251;-.1001,2.8572,.891;-1.4622,1.8873,.3838;-.3953,1.3062,1.6396;-2.2043,.1542,-.6596;-2.4885,-.3811,-1.672;-2.7723,-.3668,.2338;-2.5163,1.2909,-.7146; 2.4646279 2.2429295 1.4047483 -14.49699 -14.49563 -10.41595 -10.37019 -10.36990 -10.32712 -10.32288 -6.76214 -1.07806 -1.00018 -0.89314 -0.79347 -0.78485 -0.70270 -0.69701 -0.60488 -0.59876 -0.57350 -0.56522 -0.53414 -0.53078 -0.52537 -0.50290 -0.48727 -0.46956 -0.43014 -0.41101 -0.39715 -0.34747 -0.34471 -0.32850 0.00111 0.10575 0.13311 0.15078 0.15833 0.16152 0.17544 0.20700 0.20804 0.21732 0.22870 0.23859 0.24612 0.25306 0.26229 0.27472 0.27989 0.30216 0.32592 0.34810 0.36144 0.39091 0.40520 0.43871 0.46360 0.48110 0.48436 0.49404 0.52183 0.54049 0.56042 0.58181 0.59658 0.61457 0.64997 0.65357 0.66229 0.68563 0.69092 0.70215 0.72232 0.72788 0.73514 0.74577 0.75456 0.75821 0.78333 0.79029 0.79495 0.81216 0.83033 0.84568 0.86854 0.87189 0.89173 0.90329 0.94809 0.95702 0.99437 1.02392 1.06743 1.08893 1.11008 1.17925 1.23198 1.26902 1.29720 1.30437 1.34679 1.35431 1.41246 1.42513 1.48701 1.49335 1.53786 1.57628 1.60593 1.61831 1.62343 1.64125 1.65867 1.66482 1.69395 1.73659 1.76374 1.76571 1.77773 1.79465 1.80532 1.82153 1.82812 1.83128 1.85906 1.87966 1.89271 1.91531 1.93658 1.95911 1.99551 2.00588 2.04166 2.04355 2.04899 2.06708 2.10369 2.11096 2.14640 2.15271 2.18314 2.23128 2.26995 2.28352 2.29822 2.32397 2.34243 2.35892 2.38680 2.40664 2.42680 2.47669 2.50858 2.52460 2.57600 2.66593 2.66898 2.68653 2.72154 2.73864 2.75847 2.77273 2.79580 2.80880 2.83922 2.91750 2.92994 2.93231 2.96801 3.03185 3.05459 3.06750 3.08161 3.09609 3.11193 3.12846 3.15004 3.29536 1-A. 5.5764 -0.5421 2.7811 6.2549 -56.9940 -50.9257 -53.8182 0.9732 -4.0971 0.3465 -3.0814 2.9869 0.0945 0.9732 -4.0971 0.3465 60.2212 -1.8057 8.6747 5.8726 -4.5922 7.3369 13.0468 -0.9136 9.1160 -0.3501 -742.9645 -517.8975 -182.7132 11.3421 -35.5231 5.0697 1.7742 -20.5595 0.7623 -199.0017 -148.2841 -122.3977 3.0414 -7.9686 1.2407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 AuxInfo=1/0/N:10,14,1,2,3,18,8,9/E:(1,2)(3,4)(7,8)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.3476,-.8928,.4322;1.5194,.626,.3335;-.7205,.0867,-.0044;2.023,-1.4467,-.2376;1.5089,-1.2676,1.4589;2.104,.9277,-.5537;2.0043,1.0633,1.2196;-.042,-1.0707,.0423;.1441,1.0892,.2085;-.6345,-2.3829,.0012;-1.6453,-2.3033,-.4138;-.0305,-3.0466,-.6368;-.6968,-2.8238,1.0109;-.1371,2.5009,.1474;.3848,2.965,-.7065;-1.2165,2.6406,.0276;.196,2.9973,1.0727;-2.3023,.1818,-.2424;-2.5489,-.451,-1.2698;-2.8152,-.3891,.7227;-2.682,1.3418,-.3306; 0.000000 1.531718 0.000000 2.329673 2.328573 0.000000 1.100672 2.208129 3.151616 0.000000 1.104843 2.202842 2.990974 1.781722 0.000000 2.204124 1.104457 2.997787 2.396638 3.037081 0.000000 2.208518 1.100694 3.142681 2.902340 2.394897 1.781294 0.000000 1.454230 2.324137 1.342420 2.117578 2.109754 2.992301 3.182319 0.000000 2.329546 1.456551 1.340817 3.187435 2.996763 2.109064 2.117385 2.174197 0.000000 2.516918 3.715279 2.471135 2.827688 2.821915 4.332068 4.508196 1.440367 3.564329 0.000000 3.415036 4.376567 2.595157 3.771096 3.811642 4.951299 5.226935 2.073093 3.885579 1.095543 0.000000 2.771375 4.102626 3.270083 2.633634 3.150643 4.511914 4.947451 2.089356 4.224825 1.100967 1.791535 0.000000 2.871164 4.155984 3.082673 3.294376 2.736419 4.936223 4.738062 2.107275 4.081999 1.103598 1.788936 1.791191 0.000000 3.715234 2.508761 2.488286 4.516394 4.316364 2.826552 2.793224 3.574371 1.440767 4.911231 5.066495 5.603618 5.423254 0.000000 4.136000 2.799948 3.162127 4.729341 4.885437 2.670192 3.154240 4.126680 2.100913 5.489970 5.653452 6.026303 6.134335 1.103140 0.000000 4.384462 3.411330 2.601780 5.222116 4.974993 3.781228 3.779203 3.892692 2.071452 5.057172 4.982014 5.847358 5.576482 1.094928 1.791107 0.000000 4.107262 2.814399 3.235977 4.980344 4.479072 3.251048 2.651795 4.203174 2.095366 5.548365 5.804808 6.285041 5.889520 1.101630 1.789484 1.792949 0.000000 3.864185 3.890298 1.602413 4.621727 4.418227 4.479800 4.632630 2.599727 2.647936 3.068985 2.576167 3.967214 3.630743 3.196571 3.896402 2.701399 3.987224 0.000000 4.274887 4.503466 2.287626 4.791547 4.957677 4.905333 5.405679 2.896530 3.436494 3.002101 2.231663 3.671487 3.776558 4.066749 4.537887 3.607803 4.991213 1.231587 0.000000 4.203252 4.468873 2.267772 5.044693 4.473463 5.249906 5.058058 2.935630 3.347728 3.041598 2.514799 4.082211 3.240140 3.981845 4.851025 3.495462 4.545050 1.233046 2.011192 0.000000 4.670498 4.313400 2.351409 5.470074 5.251224 4.809095 4.943929 3.595638 2.888177 4.263311 3.790540 5.136319 4.805533 2.836996 3.490198 1.990742 3.604583 1.223734 2.028271 2.030544 0.000000 C5H13BN2 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 98.87790000000001 AuxInfo=1/0/N:10,14,1,2,3,18,8,9/E:(1,2)(3,4)(7,8)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:-.6945,-1.5865,.0769;.8298,-1.5291,-.0626;-.0158,.6401,-.0183;-1.1736,-2.2129,-.6909;-1.0115,-1.9636,1.0659;1.1789,-1.9135,-1.0374;1.356,-2.0876,.7266;-1.0695,-.1897,-.0747;1.0999,-.1014,.0388;-2.4501,.2152,-.0049;-2.52,1.2815,-.2466;-3.0465,-.3618,-.7285;-2.8632,.0503,1.005;2.4584,.3776,.0127;2.9611,.0713,-.9202;2.4481,1.4709,.0729;3.0241,-.0308,.8652;-.1415,2.2373,.0094;-.8338,2.5591,-.957;-.7453,2.5019,1.0514;.9536,2.7824,-.0248; 2.9464407 1.9703977 1.2309930 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= 185 185 185 185 185 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 1 2.19390882e+00 -2.13280578e-01 1.09416383e+00 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 1 -0.023665619 -0.030265692 0.014514528 -0.017662573 0.032647699 0.009674496 0.112552157 -0.009045908 -0.041744637 -0.012390631 0.002450181 0.007859216 -0.005558537 0.000506897 -0.009286194 -0.012509250 0.001173068 0.008823161 -0.006689978 -0.000747455 -0.009175935 -0.045312091 0.112994373 -0.025876408 -0.067176362 -0.102329009 -0.022325136 0.037860805 -0.036339015 0.011033945 -0.008031058 -0.005049706 -0.007205902 0.005628753 -0.020991217 0.008614674 -0.006806478 0.005658317 0.023105529 0.046145581 0.025795430 0.012435694 0.006616100 0.021038200 0.006385395 -0.010177133 0.004067879 -0.005290026 -0.002336428 -0.005602922 0.024639202 0.023768149 0.006509453 0.002775663 0.002359317 -0.016246620 -0.017780798 -0.011424642 -0.002826260 0.014424913 -0.005190084 0.016602309 -0.005601380 0.112994373 0.030771449 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) Closed 1 1 1 -332.363854084127 -332.363855678555 -0.000001594428 -332.363855778971 -0.000000100416 -332.363855780949 -0.000000001979 -332.363855781179 -0.000000000230 -332.363855781198 -0.000000000019 -332.363855781198 -0.000000000000 -332.363855781 7 3.284150732563e+02 -1.558308952123e+03 5.021694568587e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572790656 LenY= 1572755990 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) PT5327.600S 2025-06-25T15:24:50.000 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 H 0.091341 0.087325 0.189211 0.076458 0.055607 0.077806 0.059969 -0.421151 -0.413123 0.146603 0.089520 0.027181 0.019894 0.142093 0.033703 0.081772 0.012878 -0.202285 -0.021464 -0.061508 -0.071831 -0.00000 -14.49397 -14.49000 -10.37175 -10.36175 -10.36115 -10.33724 -10.33557 -6.75342 -1.12573 -1.02079 -0.88567 -0.84757 -0.78648 -0.73453 -0.68088 -0.62426 -0.61917 -0.57751 -0.54947 -0.54470 -0.53084 -0.52220 -0.51768 -0.47714 -0.47631 -0.47003 -0.44089 -0.38190 -0.33548 -0.33167 -0.31864 0.07458 0.11174 0.14181 0.16174 0.16703 0.18730 0.20257 0.20576 0.20954 0.21149 0.21503 0.22850 0.24158 0.24739 0.27166 0.27981 0.28524 0.30794 0.34245 0.35868 0.37094 0.39876 0.42377 0.43847 0.46836 0.49131 0.51109 0.52313 0.53292 0.53970 0.56414 0.57595 0.59801 0.63146 0.63586 0.65268 0.67951 0.68406 0.69701 0.70409 0.71676 0.73794 0.74254 0.74676 0.75089 0.75859 0.76489 0.77076 0.77580 0.78387 0.80070 0.82482 0.83263 0.85178 0.89268 0.90329 0.93027 0.93606 1.01519 1.05003 1.05438 1.09522 1.13247 1.20684 1.20919 1.27504 1.29794 1.30818 1.31409 1.37095 1.39797 1.47893 1.52142 1.53808 1.56958 1.59239 1.60057 1.61369 1.62089 1.62897 1.65198 1.65260 1.69006 1.72215 1.72979 1.74639 1.78492 1.81784 1.82492 1.83106 1.85455 1.86594 1.87442 1.88662 1.90258 1.90783 1.91857 1.94541 1.96380 1.98741 2.01072 2.03890 2.05435 2.08349 2.10006 2.10528 2.13421 2.18180 2.20036 2.20570 2.27936 2.28180 2.31096 2.32253 2.36781 2.37906 2.41868 2.43206 2.44871 2.49099 2.52572 2.56809 2.57816 2.61912 2.64188 2.66218 2.71203 2.72119 2.74667 2.76625 2.76770 2.81471 2.86525 2.91156 2.94176 2.94988 2.97963 2.99825 3.02940 3.04257 3.05612 3.11840 3.18286 3.20769 3.41113 3.44095 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 H 0.110982 0.107227 0.333754 0.051948 0.050959 0.052514 0.052408 -0.392504 -0.395256 0.091560 0.097236 0.039136 0.045112 0.099994 0.040987 0.079722 0.042280 -0.245872 -0.087463 -0.079517 -0.095207 -0.00000 1.78867671e-01 -2.69246565e+00 -4.11103460e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4546 -6.8436 -0.0104 6.8587 -43.6477 -63.1212 -52.9012 0.9844 -0.0286 -0.1271 9.5757 -9.8979 0.3222 0.9844 -0.0286 -0.1271 1.6265 -67.2366 0.0221 2.6952 -7.5565 -0.1391 1.4096 -13.3867 -0.4870 -0.1703 -718.5530 -726.3129 -97.0696 5.1655 3.2107 7.9850 -0.1003 -1.6504 -0.5619 -233.2347 -139.6383 -127.4363 0.0818 2.6173 2.3525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -332.3638558 4.913E-9 1.555E-5 -7.1093826,7.0446359,0.0647467,1.2466012,-1.1377667,0.2377186 C01 [X(C5H13B1N2)] 2.6549251 -0.1933828 0.4419927 -0.000021036 -0.000062560 0.000004910 -0.000017929 0.000053709 -0.000004204 -0.000050245 -0.000007398 -0.000003537 0.000013652 0.000000363 -0.000002477 0.000006374 -0.000001697 -0.000000859 0.000015367 -0.000001324 0.000000308 0.000003013 0.000003355 0.000002959 0.000022551 0.000030030 0.000001803 0.000002305 -0.000011275 0.000002918 0.000013112 0.000015147 -0.000016048 0.000000016 0.000000798 0.000006896 -0.000002063 0.000010438 0.000009420 -0.000002610 0.000008102 0.000003393 0.000013228 -0.000011218 -0.000025061 -0.000002767 -0.000005816 0.000009681 -0.000002282 -0.000005580 0.000009488 -0.000004917 -0.000005409 -0.000000753 0.000011964 0.000015854 -0.000005647 -0.000000933 -0.000002531 0.000003049 0.000004571 -0.000013323 0.000000738 -0.000001370 -0.000009663 0.000003024 98.87790000000001 AuxInfo=1/0/N:10,14,1,2,3,18,8,9/E:(1,2)(3,4)(7,8)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.3476,-.8928,.4322;1.5194,.626,.3335;-.7205,.0867,-.0044;2.023,-1.4467,-.2376;1.5089,-1.2676,1.4589;2.104,.9277,-.5537;2.0043,1.0633,1.2196;-.042,-1.0707,.0423;.1441,1.0892,.2085;-.6345,-2.3829,.0012;-1.6453,-2.3033,-.4138;-.0305,-3.0466,-.6368;-.6968,-2.8238,1.0109;-.1371,2.5009,.1474;.3848,2.965,-.7065;-1.2165,2.6406,.0276;.196,2.9973,1.0727;-2.3023,.1818,-.2424;-2.5489,-.451,-1.2698;-2.8152,-.3891,.7227;-2.682,1.3418,-.3306; Gaussian 16 GINC-BERON02 GRUFOR coments ES64L-G16RevC.01 57 C1[X(C5H13BN2)] 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 98.87790000000001 AuxInfo=1/0/N:10,14,1,2,3,18,8,9/E:(1,2)(3,4)(7,8)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.3476,-.8928,.4322;1.5194,.626,.3335;-.7205,.0867,-.0044;2.023,-1.4467,-.2376;1.5089,-1.2676,1.4589;2.104,.9277,-.5537;2.0043,1.0633,1.2196;-.042,-1.0707,.0423;.1441,1.0892,.2085;-.6345,-2.3829,.0012;-1.6453,-2.3033,-.4138;-.0305,-3.0466,-.6368;-.6968,-2.8238,1.0109;-.1371,2.5009,.1474;.3848,2.965,-.7065;-1.2165,2.6406,.0276;.196,2.9973,1.0727;-2.3023,.1818,-.2424;-2.5489,-.451,-1.2698;-2.8152,-.3891,.7227;-2.682,1.3418,-.3306; 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 1 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 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 1 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 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_H.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 1.5317 1.1007 1.1048 1.4542 1.1045 1.1007 1.4566 1.3424 1.3408 1.6024 1.4404 1.4408 1.0955 1.101 1.1036 1.1031 1.0949 1.1016 1.2316 1.233 1.2237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 113.0132 112.3249 102.1899 107.7724 111.2042 110.3144 112.4523 113.0435 102.4121 107.7606 110.1208 111.0223 108.2483 123.7272 128.0084 112.7601 120.8057 125.211 112.63 119.9682 126.8663 108.911 109.8823 111.1683 109.2988 108.8722 108.6802 110.6519 108.7897 110.2972 109.1455 108.5134 109.4227 106.9196 105.4791 111.9168 109.3769 111.3942 111.4824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13.9724 -108.3348 132.1413 136.1752 13.868 -105.6559 -105.6173 132.0755 12.5516 -11.8353 -179.8345 -132.6867 59.3141 107.7927 -60.2065 -10.5691 177.2584 109.2394 -62.933 -131.497 56.3306 5.742 173.1162 -172.9031 -5.5288 3.6167 175.1363 -177.8135 -6.294 -53.4048 62.9601 -175.639 128.2284 -115.4067 5.9943 -174.1713 -54.4757 65.8738 19.4009 139.0965 -100.554 58.5714 178.4694 -61.5079 -112.3885 7.5094 127.5322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00100 0.00121 0.00184 0.00513 0.00601 0.01223 0.01865 0.03960 0.04467 0.04474 0.04548 0.04717 0.05096 0.05961 0.05993 0.06062 0.06135 0.07318 0.07452 0.08483 0.10163 0.10742 0.10834 0.12245 0.13190 0.13377 0.14779 0.16742 0.17833 0.17997 0.18251 0.20137 0.20723 0.20930 0.21164 0.21946 0.24223 0.25464 0.27993 0.29973 0.31479 0.32769 0.33138 0.33322 0.33425 0.33716 0.33872 0.34087 0.34268 0.35988 0.36198 0.37218 0.40044 0.40380 0.48231 0.55785 Angle between quadratic step and forces= 80.18 degrees. 1 2 3 0.00111612 0.00000113 0.00000000 0.00000109 0.00000001 0.00000001 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 2.89453 2.07997 2.08785 2.74810 2.08712 2.08001 2.75248 2.53681 2.53378 3.02812 2.72190 2.72265 2.07028 2.08053 2.08550 2.08463 2.06911 2.08178 2.32736 2.33012 2.31252 1.97245 1.96044 1.78355 1.88098 1.94088 1.92535 1.96266 1.97298 1.78743 1.88078 1.92197 1.93771 1.88929 2.15945 2.23417 1.96804 2.10846 2.18534 1.96577 2.09384 2.21423 1.90085 1.91781 1.94025 1.90762 1.90018 1.89683 1.93124 1.89874 1.92505 1.90495 1.89392 1.90979 1.86610 1.84096 1.95332 1.90899 1.94420 1.94574 0.24386 -1.89080 2.30630 2.37671 0.24204 -1.84404 -1.84337 2.30515 0.21907 -0.20656 -3.13870 -2.31582 1.03523 1.88134 -1.05080 -0.18447 3.09374 1.90659 -1.09839 -2.29505 0.98315 0.10022 3.02145 -3.01773 -0.09650 0.06312 3.05670 -3.10343 -0.10985 -0.93209 1.09886 -3.06548 2.23801 -2.01423 0.10462 -3.03986 -0.95078 1.14971 0.33861 2.42769 -1.75500 1.02226 3.11488 -1.07352 -1.96155 0.13106 2.22586 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00003 0.00004 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 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 0.00001 -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 0.00022 0.00004 -0.00001 -0.00007 0.00001 0.00003 -0.00004 -0.00003 -0.00001 -0.00010 -0.00005 -0.00006 -0.00000 -0.00006 0.00001 -0.00003 0.00000 -0.00001 0.00004 -0.00000 -0.00005 -0.00007 0.00002 -0.00006 -0.00004 0.00007 0.00009 -0.00004 -0.00002 0.00002 -0.00007 0.00016 -0.00004 -0.00006 -0.00009 0.00016 0.00015 0.00002 -0.00021 0.00010 -0.00004 -0.00005 0.00005 -0.00007 0.00002 0.00007 -0.00012 0.00006 0.00005 -0.00003 -0.00006 0.00010 0.00001 -0.00007 -0.00020 0.00002 0.00013 -0.00015 0.00009 0.00010 -0.00072 -0.00059 -0.00054 -0.00081 -0.00068 -0.00063 -0.00074 -0.00060 -0.00056 0.00034 0.00056 0.00042 0.00065 0.00036 0.00059 0.00063 0.00060 0.00067 0.00063 0.00067 0.00063 0.00006 -0.00015 -0.00003 -0.00023 -0.00044 -0.00040 -0.00035 -0.00032 -0.00225 -0.00251 -0.00230 -0.00235 -0.00261 -0.00240 0.00147 0.00155 0.00159 0.00168 0.00175 0.00179 0.00076 0.00089 0.00075 0.00071 0.00084 0.00070 0.00022 0.00004 -0.00001 -0.00007 0.00001 0.00003 -0.00004 -0.00003 -0.00001 -0.00010 -0.00005 -0.00006 -0.00000 -0.00006 0.00001 -0.00003 0.00000 -0.00001 0.00004 -0.00000 -0.00005 -0.00007 0.00002 -0.00006 -0.00004 0.00007 0.00009 -0.00004 -0.00002 0.00002 -0.00007 0.00016 -0.00004 -0.00006 -0.00009 0.00016 0.00015 0.00002 -0.00021 0.00010 -0.00004 -0.00005 0.00005 -0.00007 0.00002 0.00007 -0.00012 0.00006 0.00005 -0.00003 -0.00006 0.00010 0.00001 -0.00007 -0.00020 0.00002 0.00013 -0.00015 0.00009 0.00010 -0.00072 -0.00059 -0.00054 -0.00081 -0.00068 -0.00063 -0.00074 -0.00060 -0.00056 0.00034 0.00056 0.00042 0.00065 0.00036 0.00059 0.00063 0.00060 0.00067 0.00063 0.00067 0.00063 0.00006 -0.00015 -0.00003 -0.00023 -0.00044 -0.00040 -0.00035 -0.00032 -0.00225 -0.00251 -0.00230 -0.00235 -0.00261 -0.00240 0.00147 0.00155 0.00159 0.00168 0.00175 0.00179 0.00076 0.00089 0.00075 0.00071 0.00084 0.00070 2.89474 2.08000 2.08784 2.74803 2.08713 2.08004 2.75244 2.53678 2.53376 3.02802 2.72185 2.72259 2.07027 2.08047 2.08551 2.08460 2.06912 2.08177 2.32741 2.33011 2.31247 1.97238 1.96046 1.78349 1.88095 1.94095 1.92544 1.96262 1.97296 1.78745 1.88071 1.92213 1.93767 1.88923 2.15935 2.23433 1.96819 2.10848 2.18513 1.96586 2.09380 2.21418 1.90090 1.91773 1.94027 1.90770 1.90006 1.89689 1.93129 1.89871 1.92499 1.90504 1.89393 1.90971 1.86589 1.84098 1.95345 1.90883 1.94428 1.94584 0.24314 -1.89139 2.30576 2.37589 0.24136 -1.84468 -1.84411 2.30455 0.21851 -0.20623 -3.13814 -2.31540 1.03587 1.88170 -1.05021 -0.18383 3.09434 1.90726 -1.09775 -2.29439 0.98379 0.10027 3.02130 -3.01776 -0.09673 0.06268 3.05630 -3.10378 -0.11017 -0.93434 1.09635 -3.06778 2.23566 -2.01684 0.10222 -3.03839 -0.94923 1.15130 0.34029 2.42944 -1.75321 1.02302 3.11577 -1.07277 -1.96084 0.13190 2.22655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.005465 0.001116 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.161229e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 177 A 177 291 185 31 31 395.3738150090 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 -0.0132487826 0.000000 1.531718 0.000000 2.329673 2.328573 0.000000 1.100672 2.208129 3.151616 0.000000 1.104843 2.202842 2.990974 1.781722 0.000000 2.204124 1.104457 2.997787 2.396638 3.037081 0.000000 2.208518 1.100694 3.142681 2.902340 2.394897 1.781294 0.000000 1.454230 2.324137 1.342420 2.117578 2.109754 2.992301 3.182319 0.000000 2.329546 1.456551 1.340817 3.187435 2.996763 2.109064 2.117385 2.174197 0.000000 2.516918 3.715279 2.471135 2.827688 2.821915 4.332068 4.508196 1.440367 3.564329 0.000000 3.415036 4.376567 2.595157 3.771096 3.811642 4.951299 5.226935 2.073093 3.885579 1.095543 0.000000 2.771375 4.102626 3.270083 2.633634 3.150643 4.511914 4.947451 2.089356 4.224825 1.100967 1.791535 0.000000 2.871164 4.155984 3.082673 3.294376 2.736419 4.936223 4.738062 2.107275 4.081999 1.103598 1.788936 1.791191 0.000000 3.715234 2.508761 2.488286 4.516394 4.316364 2.826552 2.793224 3.574371 1.440767 4.911231 5.066495 5.603618 5.423254 0.000000 4.136000 2.799948 3.162127 4.729341 4.885437 2.670192 3.154240 4.126680 2.100913 5.489970 5.653452 6.026303 6.134335 1.103140 0.000000 4.384462 3.411330 2.601780 5.222116 4.974993 3.781228 3.779203 3.892692 2.071452 5.057172 4.982014 5.847358 5.576482 1.094928 1.791107 0.000000 4.107262 2.814399 3.235977 4.980344 4.479072 3.251048 2.651795 4.203174 2.095366 5.548365 5.804808 6.285041 5.889520 1.101630 1.789484 1.792949 0.000000 3.864185 3.890298 1.602413 4.621727 4.418227 4.479800 4.632630 2.599727 2.647936 3.068985 2.576167 3.967214 3.630743 3.196571 3.896402 2.701399 3.987224 0.000000 4.274887 4.503466 2.287626 4.791547 4.957677 4.905333 5.405679 2.896530 3.436494 3.002101 2.231663 3.671487 3.776558 4.066749 4.537887 3.607803 4.991213 1.231587 0.000000 4.203252 4.468873 2.267772 5.044693 4.473463 5.249906 5.058058 2.935630 3.347728 3.041598 2.514799 4.082211 3.240140 3.981845 4.851025 3.495462 4.545050 1.233046 2.011192 0.000000 4.670498 4.313400 2.351409 5.470074 5.251224 4.809095 4.943929 3.595638 2.888177 4.263311 3.790540 5.136319 4.805533 2.836996 3.490198 1.990742 3.604583 1.223734 2.028271 2.030544 0.000000 C5H13BN2 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 98.87790000000001 AuxInfo=1/0/N:10,14,1,2,3,18,8,9/E:(1,2)(3,4)(7,8)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:-.6945,-1.5865,.0769;.8298,-1.5291,-.0626;-.0158,.6401,-.0183;-1.1736,-2.2129,-.6909;-1.0115,-1.9636,1.0659;1.1789,-1.9135,-1.0374;1.356,-2.0876,.7266;-1.0695,-.1897,-.0747;1.0999,-.1014,.0388;-2.4501,.2152,-.0049;-2.52,1.2815,-.2466;-3.0465,-.3618,-.7285;-2.8632,.0503,1.005;2.4584,.3776,.0127;2.9611,.0713,-.9202;2.4481,1.4709,.0729;3.0241,-.0308,.8652;-.1415,2.2373,.0094;-.8338,2.5591,-.957;-.7453,2.5019,1.0514;.9536,2.7824,-.0248; 2.9464407 1.9703977 1.2309930 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= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -332.363855781200 -332.363855781 1 3.284150732284e+02 -1.558308950511e+03 5.021694552755e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572790656 LenY= 1572755990 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. 6280 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=263145816. 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= 15753 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.86D-15 1.52D-09 XBig12= 3.85D+01 3.20D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.86D-15 1.52D-09 XBig12= 2.66D+00 3.31D-01. 63 vectors produced by pass 2 Test12= 6.86D-15 1.52D-09 XBig12= 4.34D-02 3.75D-02. 63 vectors produced by pass 3 Test12= 6.86D-15 1.52D-09 XBig12= 2.20D-04 3.65D-03. 63 vectors produced by pass 4 Test12= 6.86D-15 1.52D-09 XBig12= 1.26D-06 2.01D-04. 63 vectors produced by pass 5 Test12= 6.86D-15 1.52D-09 XBig12= 6.67D-09 1.16D-05. 37 vectors produced by pass 6 Test12= 6.86D-15 1.52D-09 XBig12= 2.68D-11 9.00D-07. 6 vectors produced by pass 7 Test12= 6.86D-15 1.52D-09 XBig12= 1.28D-13 5.32D-08. 3 vectors produced by pass 8 Test12= 6.86D-15 1.52D-09 XBig12= 4.60D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 424 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.971 -1.710 90.680 -0.776 0.280 65.078 97.423 -1.666 90.095 0.024 0.240 74.553 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) PT1142.400S 2025-06-25T15:26:26.000 -14.49397 -14.49000 -10.37175 -10.36175 -10.36115 -10.33724 -10.33557 -6.75342 -1.12573 -1.02079 -0.88567 -0.84757 -0.78648 -0.73453 -0.68088 -0.62426 -0.61917 -0.57751 -0.54947 -0.54470 -0.53084 -0.52220 -0.51768 -0.47714 -0.47631 -0.47003 -0.44089 -0.38190 -0.33548 -0.33167 -0.31864 0.07458 0.11174 0.14181 0.16174 0.16703 0.18730 0.20257 0.20576 0.20954 0.21149 0.21503 0.22850 0.24158 0.24739 0.27166 0.27981 0.28524 0.30794 0.34245 0.35868 0.37094 0.39876 0.42377 0.43847 0.46836 0.49131 0.51109 0.52313 0.53292 0.53970 0.56414 0.57595 0.59801 0.63146 0.63586 0.65268 0.67951 0.68406 0.69701 0.70409 0.71676 0.73794 0.74254 0.74676 0.75089 0.75859 0.76489 0.77076 0.77580 0.78387 0.80070 0.82482 0.83263 0.85178 0.89268 0.90329 0.93027 0.93606 1.01519 1.05003 1.05438 1.09522 1.13247 1.20684 1.20919 1.27504 1.29794 1.30818 1.31409 1.37095 1.39797 1.47893 1.52142 1.53808 1.56958 1.59239 1.60057 1.61369 1.62089 1.62897 1.65198 1.65260 1.69006 1.72215 1.72979 1.74639 1.78492 1.81784 1.82492 1.83106 1.85455 1.86594 1.87442 1.88662 1.90258 1.90783 1.91857 1.94541 1.96380 1.98741 2.01072 2.03890 2.05435 2.08349 2.10006 2.10528 2.13421 2.18180 2.20036 2.20570 2.27936 2.28180 2.31096 2.32253 2.36781 2.37906 2.41868 2.43206 2.44871 2.49099 2.52572 2.56809 2.57816 2.61912 2.64188 2.66218 2.71203 2.72119 2.74667 2.76625 2.76770 2.81471 2.86525 2.91156 2.94176 2.94988 2.97963 2.99825 3.02940 3.04257 3.05612 3.11840 3.18286 3.20769 3.41113 3.44095 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 H 0.110982 0.107227 0.333754 0.051948 0.050959 0.052514 0.052408 -0.392504 -0.395256 0.091560 0.097236 0.039136 0.045112 0.099994 0.040987 0.079722 0.042280 -0.245872 -0.087463 -0.079517 -0.095207 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 14 18 C C C N N C C B 0.213889 0.212149 0.333754 -0.392504 -0.395256 0.273044 0.262983 -0.508059 0.00000 1.78867986e-01 -2.69246575e+00 -4.11044419e-03 9.89708278e+01 -1.71000726e+00 9.06798836e+01 -7.75993580e-01 2.79854805e-01 6.50778764e+01 -7.0930 -2.8870 -0.0010 -0.0007 -0.0003 7.1499 84.5241 95.9804 130.9610 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 84.5058 95.9671 130.9592 131.5338 163.6802 211.3213 229.6290 316.2092 346.1109 444.0895 538.7233 565.7160 658.6362 664.7068 830.0936 871.6520 887.8756 999.7389 1006.8467 1046.5198 1107.6944 1108.5393 1130.0967 1148.2582 1153.7009 1157.6873 1170.0363 1198.0991 1223.4910 1249.9293 1281.8023 1340.4767 1344.9614 1413.2218 1432.7277 1445.1800 1472.6427 1477.3393 1478.8894 1481.5234 1493.5312 1517.4023 1583.2763 1620.1372 2405.2732 2449.5208 2498.6966 3034.7190 3035.7395 3038.2312 3043.4506 3107.2090 3116.3301 3119.1750 3122.2237 3204.4267 3207.0768 1.3234 1.2730 1.9797 1.4015 1.1731 2.0098 2.5391 2.4423 2.4962 2.4207 2.1622 3.9670 3.5715 3.8317 1.3883 1.3957 1.9293 2.3273 2.1976 2.5179 1.4120 1.2382 1.6737 1.3480 1.4677 1.1092 1.4796 1.2859 1.2061 1.1635 2.3355 1.9794 1.7573 3.2798 1.2196 1.2639 1.0421 1.0585 1.2108 1.1807 1.1180 1.1677 3.1732 3.8246 1.0427 1.1057 1.1068 1.0393 1.0425 1.0626 1.0679 1.1024 1.1047 1.1054 1.1045 1.1023 1.1018 0.0056 0.0069 0.0200 0.0143 0.0185 0.0529 0.0789 0.1439 0.1762 0.2813 0.3697 0.7480 0.9128 0.9975 0.5636 0.6248 0.8961 1.3705 1.3126 1.6247 1.0208 0.8965 1.2594 1.0472 1.1510 0.8759 1.1934 1.0876 1.0637 1.0710 2.2609 2.0956 1.8729 3.8594 1.4750 1.5552 1.3316 1.3611 1.5602 1.5269 1.4694 1.5841 4.6867 5.9148 3.5543 3.9088 4.0716 5.6392 5.6607 5.7791 5.8281 6.2708 6.3207 6.3368 6.3435 6.6689 6.6771 0.5095 1.1874 6.5711 1.4966 1.3737 1.9614 0.2350 4.4202 17.1536 0.0845 12.7555 10.2693 10.9830 8.8241 22.3080 15.3855 1.9132 5.7060 11.8599 1.8020 1.8456 13.5380 38.6261 10.3768 6.8381 1.2768 0.9372 23.8700 7.6071 1.0120 51.2699 32.5469 5.7684 53.0224 4.6396 2.7966 14.5358 20.9212 14.8691 36.4569 3.5891 2.8781 74.2907 323.0102 72.4842 167.9955 226.1571 110.8261 3.0373 48.3216 45.0684 12.2689 62.4419 3.2007 8.4519 0.8389 2.9751 0.01 0.01 0.08 -0.01 0.00 -0.08 0.00 -0.01 -0.02 -0.07 -0.11 0.24 0.13 0.17 0.18 -0.13 0.12 -0.17 0.08 -0.09 -0.21 0.00 -0.01 -0.09 -0.00 -0.01 0.04 0.01 0.01 -0.01 -0.04 -0.09 -0.44 -0.10 -0.29 0.33 0.18 0.44 0.13 -0.00 -0.00 0.03 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15.777539 36.329127 0.125529e-81 -81.901257 -188.584612 1 0.243528e+01 0.386550 0.890063 2 0.214015e+01 0.330445 0.760877 3 0.155633e+01 0.192102 0.442332 4 0.154931e+01 0.190138 0.437808 5 0.123371e+01 0.091214 0.210027 6 0.939378e+00 -0.027160 -0.062538 7 0.857863e+00 -0.066582 -0.153311 8 0.595828e+00 -0.224879 -0.517804 9 0.534404e+00 -0.272130 -0.626602 10 0.388000e+00 -0.411168 -0.946749 11 0.294448e+00 -0.530992 -1.222654 12 0.273204e+00 -0.563513 -1.297537 0.395515e+03 2.597163 5.980188 1 0.298608e+01 0.475102 1.093962 2 0.269778e+01 0.431007 0.992431 3 0.213468e+01 0.329332 0.758316 4 0.212799e+01 0.327970 0.755178 5 0.183118e+01 0.262731 0.604961 6 0.156416e+01 0.194280 0.447347 7 0.149294e+01 0.174042 0.400747 8 0.127782e+01 0.106471 0.245159 9 0.123184e+01 0.090554 0.208508 10 0.113289e+01 0.054186 0.124768 11 0.108026e+01 0.033528 0.077200 12 0.106977e+01 0.029291 0.067446 0.100000e+01 0.000000 0.000000 0.466619e+08 7.668962 17.658438 0.324649e+06 5.511414 12.690501 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4546 -6.8436 -0.0104 6.8587 -43.6477 -63.1212 -52.9012 0.9844 -0.0286 -0.1271 9.5757 -9.8979 0.3222 0.9844 -0.0286 -0.1271 1.6265 -67.2366 0.0221 2.6952 -7.5565 -0.1391 1.4096 -13.3867 -0.4870 -0.1703 -718.5530 -726.3129 -97.0696 5.1655 3.2107 7.9850 -0.1003 -1.6504 -0.5619 -233.2347 -139.6383 -127.4363 0.0818 2.6173 2.3525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -332.3638558 1.791E-9 1.555E-5 0.1837051 0.1933209 -332.1705349 -332.1695907 -332.2144521 -7.1093819,7.0446359,0.064746,1.2466014,-1.1377668,0.2377185 C01 [X(C5H13B1N2)] 2.6549252 -0.1933825 0.4419933 0.4361975 -0.1610194 0.0567418 -0.0157107 0.0307353 -0.0048534 0.04867 -0.0115455 0.3413475 0.4585442 0.0738727 -0.0178001 -0.0719784 0.01155 -0.007493 -0.0057638 0.0238115 0.3278683 0.9221937 0.1254421 0.122918 0.1191704 1.5917477 0.017279 0.133445 0.1622694 0.1261516 -0.0427587 0.0696719 0.0203386 0.069747 -0.0082478 -0.0369239 0.0714257 -0.0687119 -0.0065001 -0.0174011 0.0315796 0.0042564 0.0079105 0.0030452 0.0574956 -0.0779914 0.1051701 -0.1115018 -0.0649643 -0.0566324 0.026673 -0.0196285 0.0137874 0.052375 0.1094115 0.0701719 -0.0674667 -0.0232815 -0.0403367 -0.0247 -0.0431269 0.0154909 -0.054589 -0.0898826 -0.0742226 -0.0456847 -0.611618 0.4952182 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0.0015987 0.1819116 -0.1563295 0.0199814 -0.0277293 0.0081955 -0.1843868 -0.1438389 -0.1091807 -0.1332922 -0.28142 -0.2172329 -0.0118835 0.0432004 -0.0310803 -0.1502091 0.1359273 0.1197815 0.1181808 -0.2538324 -0.1727305 0.0529801 -0.0181169 0.109792 -0.4078814 0.0252245 -0.0236056 0.0110474 -0.0749618 90.6949007|2.811899|98.3579287|3.9646301|0.0369396|65.6757583 -0.000021022 -0.000062548 0.000004932 -0.000017957 0.000053714 -0.000004185 -0.000050231 -0.000007318 -0.000003531 0.000013655 0.000000358 -0.000002484 0.000006369 -0.000001695 -0.000000871 0.000015367 -0.000001324 0.000000307 0.000003007 0.000003348 0.000002942 0.000022583 0.000029978 0.000001800 0.000002315 -0.000011266 0.000002920 0.000013103 0.000015133 -0.000016030 0.000000003 0.000000800 0.000006892 -0.000002054 0.000010432 0.000009411 -0.000002610 0.000008105 0.000003387 0.000013229 -0.000011244 -0.000025059 -0.000002768 -0.000005817 0.000009685 -0.000002279 -0.000005578 0.000009488 -0.000004920 -0.000005413 -0.000000762 0.000011943 0.000015862 -0.000005647 -0.000000939 -0.000002540 0.000003042 0.000004575 -0.000013322 0.000000739 -0.000001370 -0.000009664 0.000003023 98.87790000000001 AuxInfo=1/0/N:10,14,1,2,3,18,8,9/E:(1,2)(3,4)(7,8)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.3476,-.8928,.4322;1.5194,.626,.3335;-.7205,.0867,-.0044;2.023,-1.4467,-.2376;1.5089,-1.2676,1.4589;2.104,.9277,-.5537;2.0043,1.0633,1.2196;-.042,-1.0707,.0423;.1441,1.0892,.2085;-.6345,-2.3829,.0012;-1.6453,-2.3033,-.4138;-.0305,-3.0466,-.6368;-.6968,-2.8238,1.0109;-.1371,2.5009,.1474;.3848,2.965,-.7065;-1.2165,2.6406,.0276;.196,2.9973,1.0727;-2.3023,.1818,-.2424;-2.5489,-.451,-1.2698;-2.8152,-.3891,.7227;-2.682,1.3418,-.3306; Gaussian 16 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C5H13BN2)] 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 98.87790000000001 AuxInfo=1/0/N:10,14,1,2,3,18,8,9/E:(1,2)(3,4)(7,8)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:1.3476,-.8928,.4322;1.5194,.626,.3335;-.7205,.0867,-.0044;2.023,-1.4467,-.2376;1.5089,-1.2676,1.4589;2.104,.9277,-.5537;2.0043,1.0633,1.2196;-.042,-1.0707,.0423;.1441,1.0892,.2085;-.6345,-2.3829,.0012;-1.6453,-2.3033,-.4138;-.0305,-3.0466,-.6368;-.6968,-2.8238,1.0109;-.1371,2.5009,.1474;.3848,2.965,-.7065;-1.2165,2.6406,.0276;.196,2.9973,1.0727;-2.3023,.1818,-.2424;-2.5489,-.451,-1.2698;-2.8152,-.3891,.7227;-2.682,1.3418,-.3306; chk=imidazolidine_H.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 1 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 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 1 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 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 483 A 430 A 430 629 483 31 31 395.3738150090 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 -0.0132487826 0.000000 1.531718 0.000000 2.329673 2.328573 0.000000 1.100672 2.208129 3.151616 0.000000 1.104843 2.202842 2.990974 1.781722 0.000000 2.204124 1.104457 2.997787 2.396638 3.037081 0.000000 2.208518 1.100694 3.142681 2.902340 2.394897 1.781294 0.000000 1.454230 2.324137 1.342420 2.117578 2.109754 2.992301 3.182319 0.000000 2.329546 1.456551 1.340817 3.187435 2.996763 2.109064 2.117385 2.174197 0.000000 2.516918 3.715279 2.471135 2.827688 2.821915 4.332068 4.508196 1.440367 3.564329 0.000000 3.415036 4.376567 2.595157 3.771096 3.811642 4.951299 5.226935 2.073093 3.885579 1.095543 0.000000 2.771375 4.102626 3.270083 2.633634 3.150643 4.511914 4.947451 2.089356 4.224825 1.100967 1.791535 0.000000 2.871164 4.155984 3.082673 3.294376 2.736419 4.936223 4.738062 2.107275 4.081999 1.103598 1.788936 1.791191 0.000000 3.715234 2.508761 2.488286 4.516394 4.316364 2.826552 2.793224 3.574371 1.440767 4.911231 5.066495 5.603618 5.423254 0.000000 4.136000 2.799948 3.162127 4.729341 4.885437 2.670192 3.154240 4.126680 2.100913 5.489970 5.653452 6.026303 6.134335 1.103140 0.000000 4.384462 3.411330 2.601780 5.222116 4.974993 3.781228 3.779203 3.892692 2.071452 5.057172 4.982014 5.847358 5.576482 1.094928 1.791107 0.000000 4.107262 2.814399 3.235977 4.980344 4.479072 3.251048 2.651795 4.203174 2.095366 5.548365 5.804808 6.285041 5.889520 1.101630 1.789484 1.792949 0.000000 3.864185 3.890298 1.602413 4.621727 4.418227 4.479800 4.632630 2.599727 2.647936 3.068985 2.576167 3.967214 3.630743 3.196571 3.896402 2.701399 3.987224 0.000000 4.274887 4.503466 2.287626 4.791547 4.957677 4.905333 5.405679 2.896530 3.436494 3.002101 2.231663 3.671487 3.776558 4.066749 4.537887 3.607803 4.991213 1.231587 0.000000 4.203252 4.468873 2.267772 5.044693 4.473463 5.249906 5.058058 2.935630 3.347728 3.041598 2.514799 4.082211 3.240140 3.981845 4.851025 3.495462 4.545050 1.233046 2.011192 0.000000 4.670498 4.313400 2.351409 5.470074 5.251224 4.809095 4.943929 3.595638 2.888177 4.263311 3.790540 5.136319 4.805533 2.836996 3.490198 1.990742 3.604583 1.223734 2.028271 2.030544 0.000000 C5H13BN2 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 98.87790000000001 AuxInfo=1/0/N:10,14,1,2,3,18,8,9/E:(1,2)(3,4)(7,8)/CRV:5.3,6.4/rA:21nCCC3HHHHNNCHHHCHHHB4HHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;/rC:-.6945,-1.5865,.0769;.8298,-1.5291,-.0626;-.0158,.6401,-.0183;-1.1736,-2.2129,-.6909;-1.0115,-1.9636,1.0659;1.1789,-1.9135,-1.0374;1.356,-2.0876,.7266;-1.0695,-.1897,-.0747;1.0999,-.1014,.0388;-2.4501,.2152,-.0049;-2.52,1.2815,-.2466;-3.0465,-.3618,-.7285;-2.8632,.0503,1.005;2.4584,.3776,.0127;2.9611,.0713,-.9202;2.4481,1.4709,.0729;3.0241,-.0308,.8652;-.1415,2.2373,.0094;-.8338,2.5591,-.957;-.7453,2.5019,1.0514;.9536,2.7824,-.0248; 2.9464407 1.9703977 1.2309930 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= 482 482 482 482 482 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -332.547698078985 -332.633168960006 -0.085470881021 -332.721828727074 -0.088659767069 -332.721972662346 -0.000143935272 -332.722003938081 -0.000031275735 -332.722006966990 -0.000003028910 -332.722007088816 -0.000000121826 -332.722007102546 -0.000000013729 -332.722007104395 -0.000000001849 -332.722007104579 -0.000000000185 -332.722007104606 -0.000000000026 -332.722007105 11 3.307070932935e+02 -1.561326285043e+03 5.025366184182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572386832 LenY= 1572153060 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. PT1774.600S 2025-06-25T15:28:55.000 -14.48444 -14.48029 -10.36104 -10.34923 -10.34848 -10.32303 -10.32094 -6.74169 -1.13245 -1.02929 -0.89130 -0.85254 -0.79276 -0.73857 -0.68490 -0.62567 -0.61902 -0.57783 -0.55047 -0.54853 -0.52902 -0.52207 -0.51782 -0.47706 -0.47637 -0.46881 -0.44196 -0.38596 -0.34102 -0.33688 -0.31885 0.06964 0.08653 0.11516 0.13032 0.14624 0.15233 0.16334 0.16906 0.18091 0.18299 0.18642 0.18752 0.19328 0.19444 0.19836 0.21627 0.22188 0.23356 0.24514 0.25698 0.28542 0.29824 0.30124 0.30427 0.32019 0.32531 0.33510 0.34338 0.36474 0.36985 0.37823 0.38166 0.40430 0.40825 0.42324 0.43229 0.43295 0.44894 0.45463 0.46776 0.48891 0.49784 0.49993 0.50743 0.51685 0.52082 0.52582 0.52861 0.53300 0.53739 0.54242 0.55387 0.55715 0.59426 0.59616 0.60371 0.61277 0.62214 0.65534 0.66945 0.67556 0.68485 0.68621 0.69962 0.73325 0.74112 0.75525 0.76547 0.78220 0.81153 0.81763 0.83443 0.85266 0.85564 0.87099 0.87692 0.88353 0.89756 0.90709 0.91920 0.92690 0.94917 0.98106 0.99777 1.01199 1.01500 1.02420 1.03315 1.04110 1.05335 1.05554 1.07003 1.08644 1.09423 1.10451 1.11062 1.11862 1.12608 1.14232 1.14818 1.17896 1.19669 1.20387 1.20847 1.22010 1.23664 1.25342 1.27083 1.27838 1.30535 1.32329 1.34080 1.34208 1.36353 1.37330 1.39503 1.40580 1.40841 1.42809 1.44977 1.45991 1.47416 1.49148 1.49482 1.50215 1.51191 1.52359 1.53357 1.54108 1.55445 1.57167 1.58687 1.59828 1.60325 1.62558 1.63279 1.63491 1.64840 1.66130 1.66542 1.69869 1.71540 1.72927 1.74262 1.78110 1.79650 1.81401 1.82661 1.82777 1.83853 1.86635 1.90132 1.96203 1.97728 1.98672 1.99714 2.03776 2.05610 2.08070 2.10275 2.14154 2.16184 2.19794 2.21616 2.22945 2.24957 2.26677 2.30439 2.31559 2.33295 2.37120 2.38129 2.42439 2.43578 2.45967 2.48567 2.49952 2.51767 2.54219 2.55434 2.58175 2.59168 2.61064 2.64518 2.65945 2.67986 2.69346 2.69571 2.72026 2.73199 2.74848 2.76470 2.77782 2.80465 2.81965 2.84275 2.87137 2.89108 2.89994 2.91075 2.93394 2.95113 2.95906 2.97298 2.98702 2.99581 3.01618 3.02497 3.04246 3.05701 3.07638 3.08391 3.09266 3.11563 3.12139 3.16262 3.16543 3.17602 3.18295 3.21218 3.22475 3.22928 3.25636 3.26179 3.28857 3.30969 3.32235 3.33750 3.35347 3.36496 3.36884 3.38720 3.39083 3.42154 3.42576 3.44051 3.44663 3.47249 3.47851 3.48395 3.49128 3.51485 3.53044 3.54011 3.54728 3.56951 3.60096 3.60444 3.61227 3.62789 3.63301 3.65070 3.65612 3.66882 3.68963 3.71896 3.72897 3.73419 3.75816 3.76436 3.77880 3.78606 3.79332 3.80906 3.83897 3.86902 3.88078 3.89623 3.91649 3.92064 3.93853 3.96676 3.97034 3.98095 4.00054 4.01636 4.02941 4.05385 4.06194 4.07944 4.08831 4.10248 4.10453 4.12613 4.13831 4.14188 4.15252 4.15908 4.17491 4.18281 4.19413 4.19949 4.21148 4.21947 4.22355 4.24157 4.24898 4.25912 4.27287 4.29026 4.29967 4.30791 4.33158 4.34083 4.34552 4.36831 4.38818 4.39663 4.42469 4.43990 4.46264 4.47197 4.50498 4.51883 4.53799 4.55564 4.58640 4.61943 4.63949 4.67288 4.68499 4.68905 4.71181 4.74836 4.76262 4.78959 4.79400 4.81266 4.83004 4.84029 4.84644 4.86931 4.88286 4.89877 4.91953 4.92184 4.99471 5.00506 5.00911 5.01908 5.06294 5.08011 5.08495 5.09795 5.11556 5.13905 5.15538 5.17302 5.18905 5.19754 5.21196 5.22941 5.24032 5.26543 5.28215 5.31479 5.32420 5.35389 5.35771 5.36706 5.42206 5.43316 5.45248 5.46672 5.48404 5.48647 5.49540 5.50382 5.52832 5.54566 5.58335 5.60463 5.64417 5.64851 5.66090 5.67638 5.68354 5.71062 5.72415 5.75332 5.75770 5.82230 5.85702 5.91064 5.98221 6.00882 6.01400 6.08455 6.20384 6.30400 6.32429 16.16835 23.16973 23.50333 23.55279 23.72925 23.76796 33.21670 33.23911 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 H -0.055215 -0.051653 0.121168 0.092302 0.083150 0.085190 0.092081 -0.113992 -0.102623 -0.155622 0.125075 0.090702 0.098080 -0.150042 0.089219 0.126375 0.092422 -0.374178 -0.034948 -0.011302 -0.046190 -0.00000 0.4914 -6.7316 -0.0142 6.7495 -44.2970 -63.3350 -53.2025 1.0410 0.0238 -0.1227 9.3145 -9.7235 0.4090 1.0410 0.0238 -0.1227 1.8521 -67.3355 -0.0030 2.7797 -7.9244 -0.2056 1.6974 -14.3379 -0.5515 -0.2740 -734.6014 -736.5812 -101.5224 5.7574 3.9818 8.0797 -0.0832 -1.7429 -0.6832 -238.4401 -141.4612 -130.6850 0.2058 3.0317 2.8477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON02 GRUFOR 2025-06-25T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-332.7220071 RMSD=9.874e-09 Dipole=2.6140637,-0.1729757,0.4337755 Quadrupole=-6.9990458,6.8673567,0.1316891,1.1570074,-1.1288098,0.2600088 PG=C01 [X(C5H13B1N2)] 0 1.3476409294 -0.8928199689 0.4321548949 0 1.5194087976 0.6260326373 0.3334567486 0 -0.7205151991 0.0867326713 -0.0044042636 0 2.0230194555 -1.4466665857 -0.2376185007 0 1.5089439235 -1.2675809803 1.4589042486 0 2.1039866371 0.9276508195 -0.5537408803 0 2.0043098008 1.0632711834 1.2195832806 0 -0.0420237681 -1.070660522 0.042294906 0 0.1441178737 1.0891698028 0.2084786241 0 -0.6344748153 -2.3828974203 0.0011557565 0 -1.6452738402 -2.3032650209 -0.4137630287 0 -0.0305319 -3.0465541687 -0.6367632158 0 -0.6968088679 -2.8238413645 1.0109140388 0 -0.1371409912 2.5008974114 0.1474264312 0 0.3847618715 2.9650180096 -0.7064625498 0 -1.2164867951 2.6406022817 0.0275816202 0 0.1959854824 2.9972874541 1.0727435499 0 -2.3023029977 0.181806281 -0.2423891099 0 -2.5488562715 -0.450963111 -1.2698227345 0 -2.8151942559 -0.3891177182 0.7226965745 0 -2.6820432594 1.3417833782 -0.3305648906