Gaussian 16 GINC-N1903 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 27 28 163 (5D, 7F) def2SVP 54 54 54 54 54 54 54 54 C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] UwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.736,.0268,-.8335;.9918,.2738,.4793;.3093,-.9941,1.0085;-.8737,-1.4349,.1342;-1.7988,-.3053,-.1607;-1.2317,1.022,-.5294;-.0392,1.4035,.3599;1.0666,-.2854,-1.6352;2.4879,-.7548,-.7112;2.2457,.9327,-1.1662;1.7349,.5827,1.2211;1.0365,-1.8062,1.0872;-.0583,-.7964,2.0191;-1.4097,-2.2555,.6153;-.4816,-1.8521,-.8071;-2.843,-.5103,-.3568;-.8995,1.0071,-1.5797;-1.9997,1.7962,-.4782;.4382,2.3075,-.0266;-.4119,1.6425,1.3597; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940558.1.pod_smp.q/Gau-35466.inp" -scrdir="/work/2940558.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 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=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 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=2,38=5/2 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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 2 8 9 10 3 7 11 4 12 13 5 14 15 6 16 7 17 18 19 20 1.5291 1.0901 1.0914 1.0914 1.534 1.5341 1.0945 1.5356 1.0929 1.0935 1.4897 1.0918 1.1017 1.4897 1.0821 1.5357 1.1017 1.0918 1.093 1.0935 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 8 8 9 1 1 1 3 3 7 2 2 2 4 4 12 3 3 3 5 5 14 4 4 6 5 5 5 7 7 17 2 2 2 6 6 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 7 11 7 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 16 7 17 18 17 18 18 6 19 20 19 20 20 112.2571 110.7803 110.7911 107.4789 107.4781 107.865 112.2847 112.2853 107.2779 109.6629 107.55 107.5267 112.5551 110.0583 108.601 109.8892 108.608 106.9513 111.9278 110.0665 108.7245 110.6264 109.8137 105.4623 119.2233 119.4381 119.4319 111.941 109.7946 110.6313 108.7456 110.0572 105.4502 112.5801 110.0635 108.5979 109.8709 108.6105 106.9383 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 8 8 8 9 9 9 10 10 10 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 2 2 2 12 12 12 13 13 13 3 3 14 14 15 15 4 4 4 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 7 11 3 7 11 3 7 11 4 12 13 4 12 13 4 12 13 6 19 20 6 19 20 6 19 20 5 14 15 5 14 15 5 14 15 6 16 6 16 6 16 7 17 18 7 17 18 2 19 20 2 19 20 2 19 20 62.1685 -61.9534 -179.8784 -57.9915 177.8866 59.9616 -177.665 58.2131 -59.7119 -69.0409 53.903 170.6709 56.5252 179.4692 -63.763 173.1673 -63.8887 52.8791 69.0876 -53.854 -170.6074 -56.4782 -179.4198 63.8268 -173.135 63.9234 -52.83 -49.0022 -172.461 72.4824 -172.0407 64.5004 -50.5562 71.282 -52.1769 -167.2335 43.1658 -152.6312 166.3085 -29.4884 -77.6893 86.5137 -43.1149 77.7625 -166.2586 152.6811 -86.4415 29.5374 48.9045 171.9539 -71.3932 -72.5789 50.4705 167.1233 172.3722 -64.5784 52.0745 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|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 170 A 163 A 266 170 322.1480595047 20 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 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00380 0.00508 0.00659 0.00869 0.02229 0.02954 0.03922 0.03962 0.04210 0.04579 0.04885 0.04967 0.05393 0.05423 0.05531 0.05834 0.05853 0.07674 0.08281 0.08331 0.08474 0.09284 0.09468 0.10209 0.12573 0.14333 0.15321 0.15498 0.15684 0.16000 0.16022 0.18018 0.21426 0.26987 0.27759 0.28143 0.29099 0.30233 0.33028 0.33337 0.33491 0.33873 0.34395 0.34413 0.34475 0.34510 0.34600 0.34609 0.34647 0.34652 0.35040 0.36030 0.36327 -2.75096187e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.89199 2.08074 2.08077 2.08077 2.90381 2.90381 2.08534 2.90206 2.08311 2.08470 2.82294 2.08215 2.10111 2.82294 2.06744 2.90206 2.10111 2.08215 2.08311 2.08470 1.96026 1.93621 1.93623 1.87320 1.87320 1.88122 1.96361 1.96362 1.87081 1.91058 1.87528 1.87528 1.96723 1.92302 1.89298 1.91960 1.89676 1.86078 1.96126 1.92210 1.90083 1.93003 1.91217 1.83284 2.08864 2.07912 2.07913 1.96125 1.91218 1.93004 1.90081 1.92211 1.83285 1.96722 1.92302 1.89298 1.91961 1.89676 1.86079 1.08379 -1.08404 3.14146 -1.01258 3.10277 1.04509 -3.10301 1.01234 -1.04534 -1.20463 0.94686 2.97756 0.99223 -3.13947 -1.10877 3.02353 -1.10817 0.92253 1.20458 -0.94691 -2.97761 -0.99227 3.13943 1.10873 -3.02356 1.10814 -0.92257 -0.83750 -2.99757 1.28446 -2.99089 1.13222 -0.86893 1.26132 -0.89875 -2.89990 0.70760 -2.72256 2.86324 -0.56692 -1.40789 1.44514 -0.70763 1.40782 -2.86329 2.72253 -1.44521 0.56687 0.83758 2.99096 -1.26125 -1.28437 0.86901 2.89999 2.99765 -1.13215 0.89883 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00004 -0.00004 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00005 0.00005 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 -0.00011 -0.00028 -0.00012 -0.00029 -0.00012 -0.00030 0.00011 0.00013 0.00012 0.00028 0.00030 0.00029 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00004 0.00001 -0.00000 -0.00000 -0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00004 0.00000 0.00000 -0.00000 -0.00007 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00004 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00007 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 -0.00002 0.00003 -0.00003 -0.00003 0.00002 -0.00004 -0.00000 0.00005 -0.00001 0.00004 -0.00001 0.00005 0.00005 -0.00000 0.00006 0.00002 -0.00003 0.00002 -0.00002 -0.00005 -0.00003 -0.00009 -0.00012 -0.00010 -0.00001 -0.00004 -0.00002 0.00004 -0.00003 0.00007 -0.00000 0.00002 -0.00004 -0.00002 0.00001 -0.00005 0.00005 0.00007 0.00002 -0.00001 0.00006 -0.00002 -0.00001 0.00006 -0.00002 0.00001 0.00008 -0.00000 -0.00003 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00004 -0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00003 -0.00000 -0.00003 -0.00003 0.00002 -0.00002 -0.00000 0.00003 0.00000 -0.00004 0.00002 0.00004 -0.00000 -0.00000 -0.00001 -0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 0.00001 0.00005 0.00000 -0.00001 0.00004 -0.00001 0.00002 0.00007 0.00002 0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00005 -0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00006 -0.00004 0.00003 0.00001 0.00003 -0.00007 -0.00031 -0.00005 -0.00029 -0.00010 -0.00034 0.00009 0.00013 0.00007 0.00033 0.00037 0.00031 -0.00006 0.00001 -0.00006 -0.00007 0.00000 -0.00007 -0.00004 0.00002 -0.00005 2.89196 2.08075 2.08077 2.08077 2.90378 2.90378 2.08535 2.90203 2.08311 2.08471 2.82294 2.08214 2.10113 2.82294 2.06743 2.90203 2.10113 2.08214 2.08311 2.08471 1.96028 1.93622 1.93622 1.87319 1.87319 1.88122 1.96360 1.96361 1.87079 1.91058 1.87530 1.87530 1.96725 1.92306 1.89298 1.91960 1.89675 1.86073 1.96128 1.92211 1.90085 1.93003 1.91215 1.83281 2.08864 2.07909 2.07910 1.96127 1.91215 1.93003 1.90084 1.92212 1.83281 1.96724 1.92306 1.89298 1.91960 1.89675 1.86073 1.08384 -1.08398 3.14152 -1.01253 3.10284 1.04515 -3.10296 1.01240 -1.04529 -1.20462 0.94691 2.97757 0.99222 -3.13943 -1.10878 3.02355 -1.10810 0.92255 1.20459 -0.94693 -2.97759 -0.99224 3.13942 1.10876 -3.02357 1.10809 -0.92257 -0.83748 -2.99757 1.28448 -2.99094 1.13216 -0.86897 1.26135 -0.89873 -2.89987 0.70752 -2.72288 2.86319 -0.56721 -1.40799 1.44480 -0.70754 1.40795 -2.86321 2.72286 -1.44484 0.56718 0.83752 2.99097 -1.26131 -1.28444 0.86901 2.89992 2.99761 -1.13213 0.89878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000504 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.827377e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 2 8 9 10 3 7 11 4 12 13 5 14 15 6 16 7 17 18 19 20 1.5304 1.1011 1.1011 1.1011 1.5366 1.5366 1.1035 1.5357 1.1023 1.1032 1.4938 1.1018 1.1119 1.4938 1.094 1.5357 1.1119 1.1018 1.1023 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 1 1 1 3 3 7 2 2 2 4 4 12 3 3 3 5 5 14 4 4 6 5 5 5 7 7 17 2 2 2 6 6 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 7 11 7 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 16 7 17 18 17 18 18 6 19 20 19 20 20 112.3145 110.9367 110.9376 107.3266 107.3267 107.7858 112.5064 112.5074 107.1896 109.468 107.4455 107.4456 112.7141 110.1811 108.4598 109.985 108.6761 106.615 112.3722 110.1282 108.9095 110.5826 109.5593 105.0138 119.6702 119.1246 119.1253 112.3713 109.5596 110.5829 108.9083 110.129 105.0145 112.7134 110.1811 108.4599 109.9853 108.6765 106.6151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 8 9 9 9 10 10 10 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 2 2 2 12 12 12 13 13 13 3 3 14 14 15 15 4 4 4 16 16 16 5 5 5 17 17 17 18 18 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 7 11 3 7 11 3 7 11 4 12 13 4 12 13 4 12 13 6 19 20 6 19 20 6 19 20 5 14 15 5 14 15 5 14 15 6 16 6 16 6 16 7 17 18 7 17 18 2 19 20 2 19 20 2 19 62.0964 -62.111 179.9924 -58.0168 177.7758 59.8792 -177.7895 58.003 -59.8936 -69.02 54.2512 170.6017 56.8505 -179.8783 -63.5278 173.2353 -63.4935 52.857 69.0172 -54.2537 -170.6045 -56.8527 179.8764 63.5256 -173.2374 63.4916 -52.8591 -47.9855 -171.7483 73.5942 -171.3656 64.8715 -49.786 72.2686 -51.4943 -166.1518 40.5423 -155.9914 164.0517 -32.4819 -80.6659 82.8005 -40.5443 80.662 -164.0544 155.9895 -82.8042 32.4794 47.9896 171.3694 -72.2642 -73.589 49.7908 166.1571 171.7528 -64.8674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0139712841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.736,.0268,-.8335;.9918,.2738,.4793;.3093,-.9941,1.0085;-.8737,-1.4349,.1342;-1.7988,-.3052,-.1607;-1.2317,1.022,-.5294;-.0392,1.4035,.3599;1.0665,-.2854,-1.6352;2.4879,-.7548,-.7112;2.2457,.9327,-1.1662;1.7349,.5827,1.2211;1.0365,-1.8062,1.0872;-.0583,-.7964,2.0192;-1.4097,-2.2554,.6153;-.4816,-1.8521,-.8071;-2.843,-.5103,-.3568;-.8995,1.0071,-1.5797;-1.9997,1.7962,-.4781;.4382,2.3075,-.0266;-.4119,1.6425,1.3597; 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3.4216013 2.6631117 1.9913870 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7375,.0257,-.8395;.9954,.2733,.4758;.3111,-.9935,1.0126;-.8757,-1.4389,.1458;-1.7984,-.3098,-.1786;-1.2347,1.0304,-.5218;-.0377,1.4054,.3642;1.0607,-.2914,-1.6481;2.4975,-.7621,-.7202;2.2501,.9388,-1.1801;1.7475,.5842,1.2211;1.0429,-1.8133,1.0994;-.0543,-.7874,2.0329;-1.4231,-2.2557,.6432;-.487,-1.8843,-.7959;-2.8408,-.5288,-.4281;-.9117,1.0371,-1.5857;-2.0137,1.8069,-.4551;.4417,2.3214,-.0182;-.4076,1.6418,1.3762; 0.000000 1.530376 0.000000 2.550221 1.536632 0.000000 3.153566 2.557738 1.535702 0.000000 3.612717 2.928056 2.517196 1.493834 0.000000 3.153539 2.557723 2.973218 2.583087 1.493834 0.000000 2.550234 1.536629 2.509258 2.973213 2.517183 1.535702 0.000000 1.101081 2.198645 2.852015 2.878297 3.214657 2.878385 2.852146 0.000000 1.101098 2.181457 2.799403 3.547831 4.353472 4.145165 3.507261 1.773963 0.000000 1.101098 2.181470 3.507266 4.145120 4.353336 3.547633 2.799329 1.773965 1.779191 0.000000 2.134945 1.103514 2.143762 3.482923 3.915576 3.482915 2.143761 3.077398 2.478550 2.478660 0.000000 2.761124 2.178328 1.102333 2.175011 3.459289 3.987799 3.473865 3.140892 2.555809 3.771894 2.501792 0.000000 3.481748 2.156794 1.103178 2.158791 2.856681 3.350256 2.755559 3.878006 3.753956 4.314293 2.405626 1.768498 0.000000 4.170387 3.503284 2.176457 1.101826 2.145426 3.491584 3.924318 3.908611 4.411433 5.198127 4.295506 2.546514 2.441430 0.000000 2.932333 2.910385 2.168252 1.111859 2.140064 3.021595 3.517045 2.378872 3.189501 3.950833 3.892925 2.436807 3.064726 1.756408 0.000000 4.630096 4.022088 3.496595 2.240390 1.094042 2.240397 3.496583 4.094713 5.351439 5.351285 5.001157 4.366524 3.726663 2.477901 2.741006 0.000000 2.932229 2.910309 3.516987 3.021570 2.140068 1.111860 2.168237 2.378935 3.950810 3.189186 3.892856 4.376599 4.142183 4.008928 3.055930 2.741042 0.000000 4.170354 3.503283 3.924350 3.491589 2.145428 1.101825 2.176466 3.908706 5.198152 4.411210 4.295518 4.986434 4.093831 4.249628 4.008938 2.477906 1.756415 0.000000 2.761160 2.178326 3.473866 3.987811 3.459286 2.175014 1.102334 3.141122 3.771857 2.555748 2.501777 4.325024 3.757332 4.986418 4.376693 4.366523 2.436821 2.546502 0.000000 3.481760 2.156792 2.755540 3.350204 2.856634 2.158796 1.103178 3.878098 4.314274 3.753934 2.405639 3.757326 2.541011 4.093731 4.142188 3.726615 3.064727 2.441475 1.768500 0.000000 C7H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.8166,0,-.8877;-1.0995,0,.4643;-.2371,1.2546,.6727;.9891,1.2915,-.2511;1.7397,0,-.2516;.989,-1.2916,-.2512;-.2371,-1.2546,.6727;-1.1126,.0001,-1.7343;-2.4569,.8895,-.9934;-2.4567,-.8896,-.9936;-1.878,0,1.2464;-.8453,2.1625,.528;.1091,1.2705,1.72;1.6521,2.1248,.0319;.6545,1.528,-1.2848;2.7992,0,-.5243;.6544,-1.5279,-1.2848;1.652,-2.1248,.0318;-.8454,-2.1625,.528;.1091,-1.2705,1.7201; 3.4200343 2.6628105 1.9911850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7375,.0257,-.8395;.9954,.2733,.4758;.3111,-.9935,1.0126;-.8757,-1.4389,.1458;-1.7984,-.3098,-.1786;-1.2347,1.0304,-.5218;-.0377,1.4054,.3642;1.0607,-.2914,-1.6481;2.4975,-.7621,-.7202;2.2501,.9388,-1.1801;1.7475,.5842,1.2211;1.0429,-1.8133,1.0994;-.0543,-.7874,2.0329;-1.4231,-2.2557,.6432;-.487,-1.8843,-.7959;-2.8408,-.5288,-.4281;-.9117,1.0371,-1.5857;-2.0137,1.8069,-.4551;.4417,2.3214,-.0182;-.4076,1.6418,1.3762; 0.000000 1.530376 0.000000 2.550221 1.536632 0.000000 3.153566 2.557738 1.535702 0.000000 3.612717 2.928056 2.517196 1.493834 0.000000 3.153539 2.557723 2.973218 2.583087 1.493834 0.000000 2.550234 1.536629 2.509258 2.973213 2.517183 1.535702 0.000000 1.101081 2.198645 2.852015 2.878297 3.214657 2.878385 2.852146 0.000000 1.101098 2.181457 2.799403 3.547831 4.353472 4.145165 3.507261 1.773963 0.000000 1.101098 2.181470 3.507266 4.145120 4.353336 3.547633 2.799329 1.773965 1.779191 0.000000 2.134945 1.103514 2.143762 3.482923 3.915576 3.482915 2.143761 3.077398 2.478550 2.478660 0.000000 2.761124 2.178328 1.102333 2.175011 3.459289 3.987799 3.473865 3.140892 2.555809 3.771894 2.501792 0.000000 3.481748 2.156794 1.103178 2.158791 2.856681 3.350256 2.755559 3.878006 3.753956 4.314293 2.405626 1.768498 0.000000 4.170387 3.503284 2.176457 1.101826 2.145426 3.491584 3.924318 3.908611 4.411433 5.198127 4.295506 2.546514 2.441430 0.000000 2.932333 2.910385 2.168252 1.111859 2.140064 3.021595 3.517045 2.378872 3.189501 3.950833 3.892925 2.436807 3.064726 1.756408 0.000000 4.630096 4.022088 3.496595 2.240390 1.094042 2.240397 3.496583 4.094713 5.351439 5.351285 5.001157 4.366524 3.726663 2.477901 2.741006 0.000000 2.932229 2.910309 3.516987 3.021570 2.140068 1.111860 2.168237 2.378935 3.950810 3.189186 3.892856 4.376599 4.142183 4.008928 3.055930 2.741042 0.000000 4.170354 3.503283 3.924350 3.491589 2.145428 1.101825 2.176466 3.908706 5.198152 4.411210 4.295518 4.986434 4.093831 4.249628 4.008938 2.477906 1.756415 0.000000 2.761160 2.178326 3.473866 3.987811 3.459286 2.175014 1.102334 3.141122 3.771857 2.555748 2.501777 4.325024 3.757332 4.986418 4.376693 4.366523 2.436821 2.546502 0.000000 3.481760 2.156792 2.755540 3.350204 2.856634 2.158796 1.103178 3.878098 4.314274 3.753934 2.405639 3.757326 2.541011 4.093731 4.142188 3.726615 3.064727 2.441475 1.768500 0.000000 C7H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.8166,0,-.8877;-1.0995,0,.4643;-.2371,1.2546,.6727;.9891,1.2915,-.2511;1.7397,0,-.2516;.989,-1.2916,-.2512;-.2371,-1.2546,.6727;-1.1126,.0001,-1.7343;-2.4569,.8895,-.9934;-2.4567,-.8896,-.9936;-1.878,0,1.2464;-.8453,2.1625,.528;.1091,1.2705,1.72;1.6521,2.1248,.0319;.6545,1.528,-1.2848;2.7992,0,-.5243;.6544,-1.5279,-1.2848;1.652,-2.1248,.0318;-.8454,-2.1625,.528;.1091,-1.2705,1.7201; 3.4200343 2.6628105 1.9911850 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= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 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= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 1 0.7545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C H H H H H H H H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00121 -0.00246 0.02534 -0.03736 0.20448 -0.03735 0.02524 0.00017 -0.00000 -0.00000 0.00081 -0.00005 -0.00039 0.00419 0.02531 -0.01282 0.02532 0.00421 -0.00005 -0.00039 1.35568 -2.76723 28.49217 -41.99660 229.87405 -41.99344 28.37878 0.73778 -0.02145 -0.02016 3.63012 -0.21436 -1.75124 18.73024 113.13557 -57.31665 113.18929 18.79982 -0.23238 -1.74748 0.48374 -0.98742 10.16671 -14.98543 82.02478 -14.98430 10.12625 0.26326 -0.00765 -0.00719 1.29532 -0.07649 -0.62489 6.68341 40.36958 -20.45201 40.38875 6.70824 -0.08292 -0.62354 0.45220 -0.92305 9.50396 -14.00856 76.67773 -14.00750 9.46614 0.24610 -0.00715 -0.00673 1.21088 -0.07150 -0.58415 6.24773 37.73796 -19.11878 37.75588 6.27094 -0.07751 -0.58290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.004077 0.008177 0.024746 -0.005110 -0.501756 -0.005152 0.024678 0.005610 0.003101 0.003096 0.003630 0.002563 -0.000159 -0.009694 -0.002920 0.070132 -0.002967 -0.009697 0.002555 -0.000165 -0.003464 -0.005210 -0.013631 0.003476 -0.533673 0.003506 -0.013579 -0.003229 -0.001436 -0.001434 -0.002227 0.000624 -0.003086 0.017550 0.004477 -0.072095 0.004517 0.017554 0.000632 -0.003059 -0.000613 -0.002967 -0.011115 0.001634 1.035430 0.001646 -0.011098 -0.002381 -0.001666 -0.001663 -0.001403 -0.003188 0.003245 -0.007856 -0.001557 0.001963 -0.001550 -0.007856 -0.003187 0.003224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000004 0.000009 -0.004149 -0.011658 0.000054 0.011648 0.004189 0.000006 -0.000944 0.000944 0.000004 -0.005515 -0.005656 -0.002052 -0.010525 0.000092 0.010515 0.002013 0.005515 0.005654 0.000502 -0.002784 -0.017183 0.003458 0.202366 0.003458 -0.017144 0.003781 0.000689 0.000687 -0.002265 -0.001726 -0.006841 -0.000415 0.005371 -0.018504 0.005354 -0.000415 -0.001720 -0.006825 -0.000004 -0.000003 0.000595 -0.003448 0.000374 0.003451 -0.000608 0.000005 -0.000071 0.000072 -0.000002 0.000952 0.004515 0.000850 -0.006542 -0.000002 0.006559 -0.000863 -0.000949 -0.004521 -7.0E-4 1.0 0.0016 -0.1053 -0.0017 0.9944 0.9944 5.0E-4 0.1053 -0.0035 -7.0E-4 0.0041 -0.465 -0.089 0.554 -0.166 -0.032 0.198 -0.155 -0.03 0.185 1 C 13 -5.0E-4 1.0 7.0E-4 0.2296 -5.0E-4 0.9733 0.9733 6.0E-4 -0.2296 -0.0052 -0.0036 0.0088 -0.699 -0.486 1.185 -0.249 -0.174 0.423 -0.233 -0.162 0.395 2 C 13 0.3802 0.226 0.8968 -0.0038 0.9701 -0.2429 0.9249 -0.0889 -0.3697 -0.0182 -0.0138 0.032 -2.449 -1.847 4.296 -0.874 -0.659 1.533 -0.817 -0.616 1.433 3 C 13 0.8254 0.5612 -0.0616 -0.1639 0.3426 0.9251 -0.5402 0.7535 -0.3748 -0.0133 -3.0E-4 0.0135 -1.784 -0.034 1.818 -0.637 -0.012 0.649 -0.595 -0.011 0.607 4 C 13 -0.001 1.0 -1.0E-4 0.9917 0.001 -0.1284 0.1284 2.0E-4 0.9917 -0.5337 -0.528 1.0616 -71.614 -70.846 142.46 -25.554 -25.28 50.833 -23.888 -23.632 47.519 5 C 13 0.8263 -0.5599 -0.0619 -0.1634 -0.3434 0.9249 0.5391 0.7541 0.3752 -0.0133 -2.0E-4 0.0135 -1.785 -0.033 1.818 -0.637 -0.012 0.649 -0.595 -0.011 0.606 6 C 13 0.3805 -0.2259 0.8968 0.0028 0.97 0.2432 0.9248 0.09 -0.3697 -0.0182 -0.0137 0.0319 -2.445 -1.841 4.286 -0.872 -0.657 1.529 -0.815 -0.614 1.43 7 C 13 -0.3699 -0.0045 0.9291 -0.0023 1.0 0.004 0.9291 7.0E-4 0.3699 -0.0039 -0.0032 0.0071 -2.074 -1.723 3.797 -0.74 -0.615 1.355 -0.692 -0.575 1.266 8 H 1 -0.1955 -0.341 0.9195 0.1307 0.9202 0.369 0.972 -0.1923 0.1353 -0.0018 -0.0016 0.0034 -0.953 -0.853 1.806 -0.34 -0.304 0.644 -0.318 -0.284 0.602 9 H 1 -0.1955 0.3407 0.9196 -0.1312 0.9202 -0.3688 0.9719 0.1927 0.1352 -0.0018 -0.0016 0.0034 -0.951 -0.852 1.803 -0.339 -0.304 0.643 -0.317 -0.284 0.601 10 H 1 0.3583 5.0E-4 0.9336 -8.0E-4 1.0 -2.0E-4 0.9336 7.0E-4 -0.3583 -0.0023 -0.0022 0.0045 -1.212 -1.188 2.401 -0.433 -0.424 0.857 -0.404 -0.396 0.801 11 H 1 0.6246 0.6181 0.4774 -0.1902 -0.4725 0.8606 0.7575 -0.6283 -0.1776 -0.0042 -0.0033 0.0075 -2.248 -1.776 4.024 -0.802 -0.634 1.436 -0.75 -0.593 1.342 12 H 1 0.6714 0.7313 0.1197 0.4505 -0.5311 0.7177 -0.5884 0.4279 0.686 -0.0075 -0.0044 0.0119 -4.023 -2.342 6.365 -1.435 -0.836 2.271 -1.342 -0.781 2.123 13 H 1 0.983 0.0682 0.1706 -0.1677 -0.0465 0.9847 -0.0751 0.9966 0.0343 -0.0099 -0.0078 0.0177 -5.287 -4.175 9.462 -1.886 -1.49 3.376 -1.763 -1.393 3.156 14 H 1 0.8337 0.5423 -0.1047 -0.1588 0.4169 0.895 -0.5289 0.7295 -0.4337 -0.0104 -0.0056 0.016 -5.571 -2.965 8.536 -1.988 -1.058 3.046 -1.858 -0.989 2.847 15 H 1 -7.0E-4 1.0 -1.0E-4 0.2461 3.0E-4 0.9692 0.9692 6.0E-4 -0.2461 -0.0721 -0.0027 0.0748 -38.467 -1.46 39.926 -13.726 -0.521 14.247 -12.831 -0.487 13.318 16 H 1 0.8346 -0.5412 -0.1032 -0.1594 -0.4165 0.8951 0.5274 0.7305 0.4338 -0.0104 -0.0056 0.016 -5.574 -2.964 8.538 -1.989 -1.058 3.047 -1.859 -0.989 2.848 17 H 1 0.983 -0.0667 0.1709 -0.168 0.0468 0.9847 0.0737 0.9967 -0.0348 -0.0099 -0.0078 0.0177 -5.285 -4.176 9.461 -1.886 -1.49 3.376 -1.763 -1.393 3.156 18 H 1 0.6251 -0.6184 0.4762 -0.19 0.4712 0.8613 0.7571 0.6289 -0.177 -0.0042 -0.0033 0.0075 -2.247 -1.775 4.022 -0.802 -0.633 1.435 -0.75 -0.592 1.342 19 H 1 -7.82243067e-02 -2.16508334e-04 -5.03422778e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001914566 0.001314194 0.006007867 -0.003056121 -0.001430024 -0.003817957 -0.001913641 0.002352900 -0.005483326 0.001812586 0.005225955 0.003450427 0.005136822 0.000840113 0.000326948 0.002887528 -0.002155950 0.005439223 -0.000825569 -0.005112587 -0.003492624 -0.004293412 -0.002069807 -0.005375373 0.004498406 -0.004630366 0.000488031 0.003072790 0.005292949 -0.002178485 0.003992530 0.001624145 0.003957508 0.004132299 -0.004631391 0.000850868 -0.001934540 0.000982185 0.005917892 -0.003056949 -0.005071593 0.002670687 0.001822060 -0.002450624 -0.005290628 -0.008052167 -0.001584391 -0.001507711 0.001510982 -0.000088558 -0.005923558 -0.004473392 0.004684216 0.000038623 0.002690032 0.005323529 -0.001838150 -0.002035678 0.001585105 0.005759739 0.008052167 0.003683766 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7547 0.7547 0.7547 0.7547 0.7546 open 1 1 1 -274.254962029951 -274.254964879159 -0.000002849207 -274.254965256463 -0.000000377304 -274.254965306365 -0.000000049902 -274.254965325403 -0.000000019038 -274.254965326739 -0.000000001337 -274.254965326799 -0.000000000060 -274.254965326800 -0.000000000001 -274.254965326802 -0.000000000001 -274.254965327 9 0.7546 2.707083253694e+02 -1.274592160195e+03 4.086709273486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422432 LenY= 2147393091 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7546 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C H H H H H H H H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00109 -0.00229 0.02170 -0.03764 0.20823 -0.03764 0.02171 0.00015 -0.00000 -0.00000 0.00069 -0.00017 -0.00036 0.00520 0.02599 -0.01291 0.02599 0.00520 -0.00017 -0.00036 1.22205 -2.57399 24.39778 -42.31863 234.08535 -42.31847 24.40288 0.67363 -0.01064 -0.01069 3.10136 -0.76567 -1.60809 23.25678 116.15914 -57.72335 116.15759 23.25260 -0.76500 -1.60830 0.43606 -0.91846 8.70573 -15.10034 83.52748 -15.10028 8.70755 0.24037 -0.00380 -0.00381 1.10664 -0.27321 -0.57381 8.29860 41.44847 -20.59713 41.44792 8.29711 -0.27297 -0.57388 0.40763 -0.85859 8.13822 -14.11598 78.08247 -14.11592 8.13992 0.22470 -0.00355 -0.00357 1.03450 -0.25540 -0.53640 7.75763 38.74652 -19.25444 38.74600 7.75623 -0.25518 -0.53647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.004165 0.008039 0.021617 -0.004302 -0.479428 -0.004302 0.021620 0.005626 0.003088 0.003088 0.003528 0.002483 0.000025 -0.009621 -0.003170 0.067629 -0.003168 -0.009621 0.002483 0.000025 -0.003337 -0.005171 -0.011475 0.003754 -0.534120 0.003753 -0.011477 -0.003189 -0.001419 -0.001419 -0.002186 0.000425 -0.002898 0.017477 0.004861 -0.070362 0.004860 0.017477 0.000425 -0.002899 -0.000827 -0.002869 -0.010141 0.000548 1.013548 0.000548 -0.010142 -0.002437 -0.001669 -0.001670 -0.001341 -0.002908 0.002873 -0.007856 -0.001692 0.002733 -0.001692 -0.007856 -0.002908 0.002874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.000000 -0.000000 -0.004322 -0.011650 -0.000003 0.011650 0.004321 -0.000000 -0.000925 0.000925 -0.000000 -0.005223 -0.005379 -0.001892 -0.010445 -0.000001 0.010446 0.001893 0.005224 0.005380 0.000589 -0.002833 -0.014718 0.003723 0.271730 0.003723 -0.014719 0.003904 0.000661 0.000661 -0.002204 -0.001764 -0.006713 -0.000354 0.004900 -0.021884 0.004900 -0.000354 -0.001764 -0.006713 0.000000 0.000000 0.000765 -0.002934 -0.000017 0.002934 -0.000765 -0.000000 -0.000078 0.000078 0.000000 0.001068 0.004374 0.001377 -0.006478 -0.000000 0.006478 -0.001376 -0.001068 -0.004374 0.0 1.0 -1.0E-4 -0.1156 1.0E-4 0.9933 0.9933 -0.0 0.1156 -0.0033 -9.0E-4 0.0042 -0.448 -0.12 0.568 -0.16 -0.043 0.203 -0.149 -0.04 0.189 1 C 13 0.0 1.0 -0.0 0.2373 0.0 0.9714 0.9714 -0.0 -0.2373 -0.0052 -0.0036 0.0087 -0.694 -0.478 1.172 -0.248 -0.17 0.418 -0.231 -0.159 0.391 2 C 13 0.3761 0.2023 0.9042 0.0254 0.9733 -0.2282 0.9262 -0.1088 -0.3609 -0.0161 -0.0118 0.0279 -2.159 -1.579 3.738 -0.771 -0.563 1.334 -0.72 -0.527 1.247 3 C 13 0.821 0.5609 -0.1061 -0.1044 0.3303 0.9381 -0.5613 0.7591 -0.3297 -0.0127 -9.0E-4 0.0136 -1.71 -0.121 1.831 -0.61 -0.043 0.653 -0.57 -0.04 0.611 4 C 13 0.0 1.0 0.0 0.9848 -0.0 -0.1737 0.1737 -0.0 0.9848 -0.5341 -0.5273 1.0615 -71.674 -70.765 142.439 -25.575 -25.251 50.826 -23.908 -23.605 47.512 5 C 13 0.821 -0.5609 -0.1061 -0.1044 -0.3303 0.9381 0.5613 0.7591 0.3297 -0.0127 -9.0E-4 0.0136 -1.71 -0.121 1.831 -0.61 -0.043 0.653 -0.57 -0.04 0.611 6 C 13 0.3761 -0.2023 0.9042 -0.0253 0.9733 0.2282 0.9262 0.1088 -0.3609 -0.0161 -0.0118 0.0279 -2.16 -1.579 3.739 -0.771 -0.564 1.334 -0.72 -0.527 1.247 7 C 13 -0.3752 2.0E-4 0.9269 1.0E-4 1.0 -2.0E-4 0.9269 -0.0 0.3752 -0.004 -0.0032 0.0072 -2.143 -1.701 3.845 -0.765 -0.607 1.372 -0.715 -0.568 1.282 8 H 1 -0.1779 -0.2554 0.9503 0.1476 0.9479 0.2823 0.9729 -0.1905 0.1309 -0.0018 -0.0016 0.0034 -0.946 -0.846 1.792 -0.337 -0.302 0.639 -0.315 -0.282 0.598 9 H 1 -0.1779 0.2553 0.9504 -0.1476 0.9479 -0.2823 0.9729 0.1905 0.1309 -0.0018 -0.0016 0.0034 -0.946 -0.846 1.792 -0.337 -0.302 0.639 -0.315 -0.282 0.598 10 H 1 0.3596 -3.0E-4 0.9331 1.0E-4 1.0 3.0E-4 0.9331 -0.0 -0.3596 -0.0022 -0.0022 0.0044 -1.169 -1.167 2.335 -0.417 -0.416 0.833 -0.39 -0.389 0.779 11 H 1 0.6403 0.6632 0.3876 -0.1082 -0.4216 0.9003 0.7604 -0.6184 -0.1982 -0.004 -0.0032 0.0072 -2.131 -1.705 3.837 -0.76 -0.609 1.369 -0.711 -0.569 1.28 12 H 1 0.6767 0.7231 0.1384 0.4316 -0.542 0.7211 -0.5964 0.4282 0.6789 -0.0071 -0.0044 0.0115 -3.786 -2.365 6.151 -1.351 -0.844 2.195 -1.263 -0.789 2.052 13 H 1 0.9886 0.0617 0.1372 -0.1333 -0.0636 0.989 -0.0697 0.9961 0.0547 -0.0098 -0.0079 0.0177 -5.223 -4.213 9.436 -1.864 -1.503 3.367 -1.742 -1.405 3.147 14 H 1 0.8355 0.5456 -0.0644 -0.1817 0.3851 0.9048 -0.5185 0.7443 -0.4209 -0.0104 -0.0054 0.0158 -5.532 -2.899 8.431 -1.974 -1.034 3.008 -1.845 -0.967 2.812 15 H 1 0.0 1.0 0.0 0.2924 -0.0 0.9563 0.9563 -0.0 -0.2924 -0.0704 -0.004 0.0743 -37.542 -2.111 39.653 -13.396 -0.753 14.149 -12.523 -0.704 13.227 16 H 1 0.8355 -0.5457 -0.0645 -0.1816 -0.3851 0.9048 0.5186 0.7443 0.4209 -0.0104 -0.0054 0.0158 -5.532 -2.899 8.431 -1.974 -1.034 3.008 -1.845 -0.967 2.812 17 H 1 0.9886 -0.0617 0.1372 -0.1333 0.0636 0.989 0.0698 0.9961 -0.0546 -0.0098 -0.0079 0.0177 -5.223 -4.213 9.436 -1.864 -1.503 3.367 -1.742 -1.405 3.147 18 H 1 -0.6403 0.6631 -0.3876 -0.1082 0.4217 0.9003 0.7604 0.6184 -0.1982 -0.004 -0.0032 0.0072 -2.131 -1.705 3.837 -0.76 -0.609 1.369 -0.711 -0.569 1.28 19 H 1 PT2001.800S Tue Apr 23 17:12:18 2024 -10.29445 -10.29263 -10.29180 -10.29178 -10.28818 -10.28815 -10.28485 -0.92908 -0.84829 -0.83281 -0.76476 -0.69891 -0.67244 -0.60040 -0.57726 -0.53337 -0.52962 -0.49554 -0.49003 -0.48795 -0.46056 -0.44820 -0.43481 -0.41484 -0.39886 -0.37983 -0.37941 -0.26009 0.12773 0.15420 0.17489 0.17534 0.19452 0.20120 0.20804 0.21740 0.22893 0.23228 0.23798 0.26805 0.27349 0.28962 0.30109 0.30548 0.33057 0.34777 0.35935 0.38696 0.48636 0.49671 0.51556 0.53473 0.53604 0.56037 0.57174 0.58544 0.64789 0.67694 0.68876 0.69548 0.71246 0.71831 0.72668 0.73139 0.73709 0.74472 0.74496 0.75547 0.76956 0.78078 0.78186 0.78311 0.78346 0.80090 0.81109 0.81564 0.81972 0.82751 0.85464 0.87121 0.88693 0.95134 1.05095 1.08865 1.10509 1.12573 1.19062 1.24112 1.25663 1.28368 1.33639 1.34620 1.36313 1.42117 1.45200 1.54855 1.62623 1.62765 1.64357 1.65192 1.72822 1.75468 1.78258 1.80694 1.82953 1.83230 1.85138 1.87375 1.88687 1.89164 1.89255 1.89455 1.91231 1.94183 1.95475 1.95608 1.95968 1.96294 1.97018 1.98191 2.02572 2.02643 2.06072 2.07031 2.08850 2.11707 2.12400 2.15218 2.17219 2.20327 2.26511 2.29846 2.32490 2.35042 2.36953 2.40496 2.42550 2.44458 2.49594 2.55743 2.57694 2.61638 2.62460 2.65801 2.67355 2.67980 2.71863 2.72345 2.77216 2.84987 2.92327 2.96313 2.96707 2.99522 3.01845 3.05197 3.07245 3.08211 3.12329 3.14285 3.16490 3.16811 3.25339 -10.29450 -10.29261 -10.29260 -10.28780 -10.28777 -10.28482 -10.28091 -0.92390 -0.83690 -0.83100 -0.75962 -0.69667 -0.65922 -0.59066 -0.57455 -0.53043 -0.52392 -0.48837 -0.48322 -0.48315 -0.45969 -0.44488 -0.43078 -0.41045 -0.39514 -0.37725 -0.37677 0.03674 0.12971 0.15404 0.17532 0.17692 0.19465 0.20264 0.21217 0.21806 0.22900 0.23276 0.24336 0.26868 0.27381 0.29116 0.30171 0.30741 0.33312 0.35878 0.36086 0.39283 0.48804 0.49732 0.51766 0.53556 0.53714 0.56423 0.58765 0.59956 0.67806 0.67830 0.68981 0.69776 0.71953 0.72217 0.72762 0.73454 0.74463 0.74670 0.74865 0.75726 0.77020 0.78157 0.78222 0.78483 0.79032 0.80110 0.81637 0.81678 0.82067 0.82877 0.85630 0.87228 0.88856 0.95434 1.05166 1.09335 1.10820 1.12904 1.19144 1.24284 1.25887 1.28749 1.33827 1.34864 1.36334 1.42908 1.45450 1.55516 1.62878 1.63147 1.64585 1.65912 1.73298 1.75938 1.78630 1.80746 1.83006 1.83916 1.85516 1.88673 1.88813 1.89376 1.89438 1.90071 1.91477 1.94895 1.95622 1.95718 1.96167 1.96469 1.97183 1.99277 2.02914 2.03825 2.06821 2.08101 2.09117 2.12316 2.12404 2.15471 2.17532 2.20881 2.28121 2.30166 2.33222 2.35668 2.37740 2.41019 2.43027 2.44544 2.50371 2.56286 2.57905 2.62093 2.63536 2.66427 2.67758 2.68037 2.72003 2.72787 2.77448 2.85461 2.92728 2.96590 2.96990 2.99799 3.01962 3.05457 3.07388 3.08721 3.12448 3.14486 3.16530 3.16948 3.25810 2-A. -7.90428484e-02 1.02490834e-05 -5.24946687e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2009 0.0000 -0.1334 0.2412 -45.9744 -45.3520 -46.2927 0.0000 -0.4363 0.0000 -0.1014 0.5211 -0.4197 0.0000 -0.4363 0.0000 0.1301 -0.0002 0.9217 -0.0059 0.0002 -0.4932 -0.5144 0.0002 -0.2612 -0.0000 -488.1957 -374.0759 -189.2970 -0.0008 -5.7521 0.0001 0.0001 -0.8591 -0.0001 -139.3319 -118.6545 -96.5237 0.0003 2.1938 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -274.2549653 0.754644 0. 0.750016 4.407E-9 5.741E-6 -0.0818464,0.3553084,-0.273462,0.0216317,0.3323468,-0.1303313 C01 [X(C7H13)] 0.079503 -0.0024374 -0.0517377 -0.000002366 0.000002420 0.000010248 -0.000013656 -0.000002985 0.000001704 0.000004097 0.000013759 -0.000017809 0.000002838 0.000001157 0.000011596 -0.000006018 -0.000000229 0.000003416 0.000003904 0.000004387 0.000010696 0.000008148 -0.000018780 -0.000009923 0.000000115 -0.000000528 -0.000003914 -0.000002492 -0.000000363 -0.000002396 -0.000002100 -0.000001530 -0.000001129 0.000005630 0.000000795 -0.000001322 -0.000001247 -0.000003491 0.000005120 0.000001786 -0.000002675 0.000002955 0.000002239 0.000001896 -0.000002061 -0.000001417 -0.000001939 -0.000004508 0.000002995 0.000000793 -0.000000389 -0.000003077 -0.000000722 -0.000005070 0.000002619 -0.000001357 -0.000000724 -0.000002643 0.000004949 0.000002573 0.000000645 0.000004442 0.000000937 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7375,.0257,-.8395;.9954,.2733,.4758;.3111,-.9935,1.0126;-.8757,-1.4389,.1458;-1.7984,-.3098,-.1786;-1.2347,1.0304,-.5218;-.0377,1.4054,.3642;1.0607,-.2914,-1.6481;2.4975,-.7621,-.7202;2.2501,.9388,-1.1801;1.7475,.5842,1.2211;1.0429,-1.8133,1.0994;-.0543,-.7874,2.0329;-1.4231,-2.2557,.6432;-.487,-1.8843,-.7959;-2.8408,-.5288,-.4281;-.9117,1.0371,-1.5857;-2.0137,1.8069,-.4551;.4417,2.3214,-.0182;-.4076,1.6418,1.3762; Gaussian 16 GINC-N1903 HUILINGS Title Card Required ES64L-G16RevA.03 54 C1[X(C7H13)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7375,.0257,-.8395;.9954,.2733,.4758;.3111,-.9935,1.0126;-.8757,-1.4389,.1458;-1.7984,-.3098,-.1786;-1.2347,1.0304,-.5218;-.0377,1.4054,.3642;1.0607,-.2914,-1.6481;2.4975,-.7621,-.7202;2.2501,.9388,-1.1801;1.7475,.5842,1.2211;1.0429,-1.8133,1.0994;-.0543,-.7874,2.0329;-1.4231,-2.2557,.6432;-.487,-1.8843,-.7959;-2.8408,-.5288,-.4281;-.9117,1.0371,-1.5857;-2.0137,1.8069,-.4551;.4417,2.3214,-.0182;-.4076,1.6418,1.3762; Title Card Required 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940558.1.pod_smp.q/Gau-35467.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 2 8 9 10 3 7 11 4 12 13 5 14 15 6 16 7 17 18 19 20 1.5304 1.1011 1.1011 1.1011 1.5366 1.5366 1.1035 1.5357 1.1023 1.1032 1.4938 1.1018 1.1119 1.4938 1.094 1.5357 1.1119 1.1018 1.1023 1.1032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 9 1 1 1 3 3 7 2 2 2 4 4 12 3 3 3 5 5 14 4 4 6 5 5 5 7 7 17 2 2 2 6 6 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 7 11 7 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 16 7 17 18 17 18 18 6 19 20 19 20 20 112.3145 110.9367 110.9376 107.3266 107.3267 107.7858 112.5064 112.5074 107.1896 109.468 107.4455 107.4456 112.7141 110.1811 108.4598 109.985 108.6761 106.615 112.3722 110.1282 108.9095 110.5826 109.5593 105.0138 119.6702 119.1246 119.1253 112.3713 109.5596 110.5829 108.9083 110.129 105.0145 112.7134 110.1811 108.4599 109.9853 108.6765 106.6151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 8 8 8 9 9 9 10 10 10 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 2 2 2 12 12 12 13 13 13 3 3 14 14 15 15 4 4 4 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 7 11 3 7 11 3 7 11 4 12 13 4 12 13 4 12 13 6 19 20 6 19 20 6 19 20 5 14 15 5 14 15 5 14 15 6 16 6 16 6 16 7 17 18 7 17 18 2 19 20 2 19 20 2 19 20 62.0964 -62.111 179.9924 -58.0168 177.7758 59.8792 -177.7895 58.003 -59.8936 -69.02 54.2512 170.6017 56.8505 -179.8783 -63.5278 173.2353 -63.4935 52.857 69.0172 -54.2537 -170.6045 -56.8527 179.8764 63.5256 -173.2374 63.4916 -52.8591 -47.9855 -171.7483 73.5942 -171.3656 64.8715 -49.786 72.2686 -51.4943 -166.1518 40.5423 -155.9914 164.0517 -32.4819 -80.6659 82.8005 -40.5443 80.662 -164.0544 155.9895 -82.8042 32.4794 47.9896 171.3694 -72.2642 -73.589 49.7908 166.1571 171.7528 -64.8674 51.499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00146 0.00220 0.00485 0.00527 0.00677 0.01819 0.02703 0.03701 0.03803 0.03958 0.04036 0.04115 0.04340 0.04481 0.04523 0.04614 0.04760 0.05782 0.06714 0.06726 0.07463 0.07636 0.08116 0.08188 0.08390 0.11029 0.11049 0.12055 0.12424 0.14845 0.14997 0.17439 0.19187 0.21348 0.25681 0.25853 0.26562 0.28936 0.29842 0.29854 0.31114 0.32379 0.32730 0.33330 0.33378 0.33527 0.33796 0.33869 0.33976 0.34201 0.34235 0.34376 0.34575 0.36020 Angle between quadratic step and forces= 73.06 degrees. 1 2 0.00007092 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.89199 2.08074 2.08077 2.08077 2.90381 2.90381 2.08534 2.90206 2.08311 2.08470 2.82294 2.08215 2.10111 2.82294 2.06744 2.90206 2.10111 2.08215 2.08311 2.08470 1.96026 1.93621 1.93623 1.87320 1.87320 1.88122 1.96361 1.96362 1.87081 1.91058 1.87528 1.87528 1.96723 1.92302 1.89298 1.91960 1.89676 1.86078 1.96126 1.92210 1.90083 1.93003 1.91217 1.83284 2.08864 2.07912 2.07913 1.96125 1.91218 1.93004 1.90081 1.92211 1.83285 1.96722 1.92302 1.89298 1.91961 1.89676 1.86079 1.08379 -1.08404 3.14146 -1.01258 3.10277 1.04509 -3.10301 1.01234 -1.04534 -1.20463 0.94686 2.97756 0.99223 -3.13947 -1.10877 3.02353 -1.10817 0.92253 1.20458 -0.94691 -2.97761 -0.99227 3.13943 1.10873 -3.02356 1.10814 -0.92257 -0.83750 -2.99757 1.28446 -2.99089 1.13222 -0.86893 1.26132 -0.89875 -2.89990 0.70760 -2.72256 2.86324 -0.56692 -1.40789 1.44514 -0.70763 1.40782 -2.86329 2.72253 -1.44521 0.56687 0.83758 2.99096 -1.26125 -1.28437 0.86901 2.89999 2.99765 -1.13215 0.89883 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00005 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00005 -0.00000 -0.00003 0.00003 0.00005 0.00001 -0.00000 -0.00002 -0.00007 0.00013 0.00013 0.00014 0.00012 0.00013 0.00013 0.00011 0.00012 0.00012 0.00000 0.00005 0.00000 -0.00001 0.00004 -0.00001 0.00003 0.00008 0.00003 0.00004 -0.00001 0.00005 0.00005 -0.00000 0.00005 0.00001 -0.00004 0.00001 -0.00003 -0.00005 -0.00005 -0.00010 -0.00012 -0.00012 -0.00001 -0.00004 -0.00003 -0.00000 -0.00034 0.00002 -0.00031 -0.00002 -0.00035 0.00004 0.00008 0.00002 0.00037 0.00042 0.00036 -0.00005 0.00003 -0.00007 -0.00004 0.00004 -0.00006 -0.00003 0.00005 -0.00005 -0.00002 0.00001 -0.00000 -0.00000 -0.00005 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00005 -0.00000 -0.00003 0.00003 0.00005 0.00001 -0.00000 -0.00002 -0.00007 0.00013 0.00013 0.00014 0.00012 0.00013 0.00013 0.00011 0.00012 0.00012 0.00000 0.00005 0.00000 -0.00001 0.00004 -0.00001 0.00003 0.00008 0.00003 0.00004 -0.00001 0.00005 0.00005 -0.00000 0.00005 0.00001 -0.00004 0.00001 -0.00003 -0.00005 -0.00005 -0.00010 -0.00012 -0.00012 -0.00001 -0.00004 -0.00003 -0.00000 -0.00034 0.00002 -0.00031 -0.00002 -0.00035 0.00004 0.00008 0.00002 0.00037 0.00042 0.00036 -0.00005 0.00003 -0.00007 -0.00004 0.00004 -0.00006 -0.00003 0.00005 -0.00005 2.89197 2.08075 2.08077 2.08077 2.90376 2.90376 2.08535 2.90203 2.08312 2.08471 2.82294 2.08214 2.10113 2.82294 2.06743 2.90203 2.10113 2.08214 2.08312 2.08471 1.96029 1.93622 1.93622 1.87318 1.87318 1.88122 1.96361 1.96361 1.87078 1.91058 1.87530 1.87530 1.96725 1.92307 1.89299 1.91960 1.89674 1.86071 1.96127 1.92211 1.90086 1.93004 1.91213 1.83282 2.08861 2.07910 2.07910 1.96127 1.91213 1.93004 1.90086 1.92211 1.83282 1.96725 1.92307 1.89299 1.91960 1.89674 1.86071 1.08391 -1.08391 -3.14159 -1.01246 3.10290 1.04522 -3.10290 1.01246 -1.04522 -1.20462 0.94691 2.97756 0.99222 -3.13943 -1.10878 3.02356 -1.10809 0.92256 1.20462 -0.94691 -2.97756 -0.99222 3.13943 1.10878 -3.02355 1.10809 -0.92256 -0.83753 -2.99762 1.28441 -2.99099 1.13210 -0.86905 1.26131 -0.89878 -2.89993 0.70759 -2.72290 2.86327 -0.56723 -1.40790 1.44479 -0.70759 1.40790 -2.86327 2.72290 -1.44479 0.56723 0.83753 2.99099 -1.26132 -1.28441 0.86905 2.89993 2.99762 -1.13210 0.89878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000453 0.000071 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.699906e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 2 8 9 10 3 7 11 4 12 13 5 14 15 6 16 7 17 18 19 20 1.5304 1.1011 1.1011 1.1011 1.5366 1.5366 1.1035 1.5357 1.1023 1.1032 1.4938 1.1018 1.1119 1.4938 1.094 1.5357 1.1119 1.1018 1.1023 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 1 1 1 3 3 7 2 2 2 4 4 12 3 3 3 5 5 14 4 4 6 5 5 5 7 7 17 2 2 2 6 6 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 7 11 7 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 16 7 17 18 17 18 18 6 19 20 19 20 20 112.3145 110.9367 110.9376 107.3266 107.3267 107.7858 112.5064 112.5074 107.1896 109.468 107.4455 107.4456 112.7141 110.1811 108.4598 109.985 108.6761 106.615 112.3722 110.1282 108.9095 110.5826 109.5593 105.0138 119.6702 119.1246 119.1253 112.3713 109.5596 110.5829 108.9083 110.129 105.0145 112.7134 110.1811 108.4599 109.9853 108.6765 106.6151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 8 9 9 9 10 10 10 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 2 2 2 12 12 12 13 13 13 3 3 14 14 15 15 4 4 4 16 16 16 5 5 5 17 17 17 18 18 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 7 11 3 7 11 3 7 11 4 12 13 4 12 13 4 12 13 6 19 20 6 19 20 6 19 20 5 14 15 5 14 15 5 14 15 6 16 6 16 6 16 7 17 18 7 17 18 2 19 20 2 19 20 2 19 62.0964 -62.111 -180.0076 -58.0168 177.7758 59.8792 -177.7895 58.003 -59.8936 -69.02 54.2512 170.6017 56.8505 -179.8783 -63.5278 173.2353 -63.4935 52.857 69.0172 -54.2537 -170.6045 -56.8527 179.8764 63.5256 -173.2374 63.4916 -52.8591 -47.9855 -171.7483 73.5942 -171.3656 64.8715 -49.786 72.2686 -51.4943 -166.1518 40.5423 -155.9914 164.0517 -32.4819 -80.6659 82.8005 -40.5443 80.662 -164.0544 155.9895 -82.8042 32.4794 47.9896 171.3694 -72.2642 -73.589 49.7908 166.1571 171.7528 -64.8674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 170 A 163 A 163 266 170 28 27 320.9718559467 20 20 20 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 -0.0139137962 0.000000 1.530376 0.000000 2.550221 1.536632 0.000000 3.153566 2.557738 1.535702 0.000000 3.612717 2.928056 2.517196 1.493834 0.000000 3.153539 2.557723 2.973218 2.583087 1.493834 0.000000 2.550234 1.536629 2.509258 2.973213 2.517183 1.535702 0.000000 1.101081 2.198645 2.852015 2.878297 3.214657 2.878385 2.852146 0.000000 1.101098 2.181457 2.799403 3.547831 4.353472 4.145165 3.507261 1.773963 0.000000 1.101098 2.181470 3.507266 4.145120 4.353336 3.547633 2.799329 1.773965 1.779191 0.000000 2.134945 1.103514 2.143762 3.482923 3.915576 3.482915 2.143761 3.077398 2.478550 2.478660 0.000000 2.761124 2.178328 1.102333 2.175011 3.459289 3.987799 3.473865 3.140892 2.555809 3.771894 2.501792 0.000000 3.481748 2.156794 1.103178 2.158791 2.856681 3.350256 2.755559 3.878006 3.753956 4.314293 2.405626 1.768498 0.000000 4.170387 3.503284 2.176457 1.101826 2.145426 3.491584 3.924318 3.908611 4.411433 5.198127 4.295506 2.546514 2.441430 0.000000 2.932333 2.910385 2.168252 1.111859 2.140064 3.021595 3.517045 2.378872 3.189501 3.950833 3.892925 2.436807 3.064726 1.756408 0.000000 4.630096 4.022088 3.496595 2.240390 1.094042 2.240397 3.496583 4.094713 5.351439 5.351285 5.001157 4.366524 3.726663 2.477901 2.741006 0.000000 2.932229 2.910309 3.516987 3.021570 2.140068 1.111860 2.168237 2.378935 3.950810 3.189186 3.892856 4.376599 4.142183 4.008928 3.055930 2.741042 0.000000 4.170354 3.503283 3.924350 3.491589 2.145428 1.101825 2.176466 3.908706 5.198152 4.411210 4.295518 4.986434 4.093831 4.249628 4.008938 2.477906 1.756415 0.000000 2.761160 2.178326 3.473866 3.987811 3.459286 2.175014 1.102334 3.141122 3.771857 2.555748 2.501777 4.325024 3.757332 4.986418 4.376693 4.366523 2.436821 2.546502 0.000000 3.481760 2.156792 2.755540 3.350204 2.856634 2.158796 1.103178 3.878098 4.314274 3.753934 2.405639 3.757326 2.541011 4.093731 4.142188 3.726615 3.064727 2.441475 1.768500 0.000000 C7H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.8166,0,-.8877;-1.0995,0,.4643;-.2371,1.2546,.6727;.9891,1.2915,-.2511;1.7397,0,-.2516;.989,-1.2916,-.2512;-.2371,-1.2546,.6727;-1.1126,.0001,-1.7343;-2.4569,.8895,-.9934;-2.4567,-.8896,-.9936;-1.878,0,1.2464;-.8453,2.1625,.528;.1091,1.2705,1.72;1.6521,2.1248,.0319;.6545,1.528,-1.2848;2.7992,0,-.5243;.6544,-1.5279,-1.2848;1.652,-2.1248,.0318;-.8454,-2.1625,.528;.1091,-1.2705,1.7201; 3.4200343 2.6628105 1.9911850 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= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -274.254965326799 -274.254965327 1 0.7546 2.707083253877e+02 -1.274592160147e+03 4.086709272821e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422432 LenY= 2147393091 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7546 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 5912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=365292820. 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.18D-14 1.59D-09 XBig12= 5.39D+01 1.47D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.18D-14 1.59D-09 XBig12= 2.58D+00 1.83D-01. 60 vectors produced by pass 2 Test12= 1.18D-14 1.59D-09 XBig12= 5.66D-02 4.34D-02. 60 vectors produced by pass 3 Test12= 1.18D-14 1.59D-09 XBig12= 4.50D-04 4.95D-03. 60 vectors produced by pass 4 Test12= 1.18D-14 1.59D-09 XBig12= 4.75D-06 4.42D-04. 60 vectors produced by pass 5 Test12= 1.18D-14 1.59D-09 XBig12= 3.57D-08 2.67D-05. 60 vectors produced by pass 6 Test12= 1.18D-14 1.59D-09 XBig12= 2.53D-10 1.57D-06. 21 vectors produced by pass 7 Test12= 1.18D-14 1.59D-09 XBig12= 1.74D-12 1.47D-07. 3 vectors produced by pass 8 Test12= 1.18D-14 1.59D-09 XBig12= 1.12D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 444 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.42 Bohr**3. 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Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2009 0.0000 -0.1334 0.2412 -45.9744 -45.3520 -46.2927 0.0000 -0.4363 0.0000 -0.1014 0.5211 -0.4197 0.0000 -0.4363 0.0000 0.1301 -0.0002 0.9217 -0.0059 0.0002 -0.4932 -0.5144 0.0002 -0.2612 -0.0000 -488.1957 -374.0759 -189.2970 -0.0008 -5.7521 0.0001 0.0001 -0.8591 -0.0001 -139.3319 -118.6545 -96.5237 0.0003 2.1938 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -274.2549653 0.754644 0. 0.750016 9.046E-10 5.742E-6 0.1848053 0.1921096 -0.0818465,0.3553087,-0.2734622,0.0216316,0.3323469,-0.1303314 C01 [X(C7H13)] 0.0795031 -0.0024375 -0.0517378 0.0346136 0.0145858 0.0510738 0.0103047 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