Gaussian 16 GINC-N1010 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 21 21 30 31 177 (5D, 7F) def2SVP 57 57 57 57 57 C1[X(C8H13)] C1[X(C8H13)] C1[X(C8H13)] C1[X(C8H13)] C1[X(C8H13)] UwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 96.0856 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;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.2441,-.1654,-.438;.7717,-.1532,-.0798;.3654,.0571,1.4178;-.8192,-.8289,1.0494;-1.9929,-.0946,.4784;-1.4441,1.0886,-.3742;-.0575,.7862,-.9738;.0237,-1.524,-.0036;2.6881,.8223,-.2951;2.7902,-.8773,.1828;2.3857,-.4491,-1.4837;1.0773,-.4434,2.0758;.1792,1.0689,1.7769;-2.59,-.7728,-.1345;-2.6459,.3024,1.259;-1.3558,1.9583,.2774;-2.1549,1.3613,-1.1554;.4837,1.725,-1.1191;-.1505,.3241,-1.9608;.6762,-2.2985,.4041;-.4746,-1.8867,-.9039; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940565.1.pod_smp.q/Gau-44530.inp" -scrdir="/work/2940565.1.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 21 12 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 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 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 -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 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 2 9 10 11 3 7 8 4 12 13 5 8 6 14 15 7 16 17 18 19 20 21 1.5154 1.0923 1.091 1.0928 1.5659 1.5393 1.5635 1.5245 1.091 1.0897 1.4976 1.5174 1.5583 1.0919 1.0924 1.5406 1.0903 1.0908 1.0933 1.0938 1.0918 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 2 2 2 9 9 10 1 1 1 3 3 7 2 2 2 4 4 12 3 3 5 4 4 4 6 6 14 5 5 5 7 7 16 2 2 2 6 6 18 2 2 2 4 4 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 11 10 11 11 3 7 8 7 8 8 4 12 13 12 13 13 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 4 20 21 20 21 21 110.8994 110.9243 110.7474 108.1876 107.8927 108.0709 118.6352 113.0201 117.9875 109.4961 86.9648 107.7979 83.8232 110.2335 118.9554 112.7206 119.1147 109.8014 114.5938 90.1343 113.2909 107.7524 109.7601 111.9819 110.9204 108.9994 107.4507 112.3859 107.8867 110.6204 108.4407 110.9076 106.3431 112.2481 109.5454 108.1819 109.1914 110.9536 106.5522 84.1383 110.7474 118.0187 113.4405 118.1154 110.203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 9 10 10 10 11 11 11 1 1 1 7 7 7 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 12 12 13 13 3 3 3 8 8 8 3 3 3 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 291 185 395.1023429898 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 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00562 0.01019 0.01954 0.02431 0.02895 0.03139 0.03296 0.03654 0.04167 0.04513 0.04695 0.04811 0.05101 0.05393 0.05656 0.05687 0.05708 0.06151 0.06501 0.07604 0.07708 0.08002 0.08309 0.08516 0.08888 0.09324 0.10180 0.10805 0.11463 0.12169 0.15969 0.16001 0.16060 0.19875 0.21269 0.23508 0.25190 0.25874 0.26842 0.28357 0.28479 0.30794 0.33893 0.34377 0.34440 0.34476 0.34534 0.34553 0.34593 0.34634 0.34687 0.34708 0.34717 0.34800 0.35206 0.35447 -1.51420846e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.87054 2.08194 2.08017 2.08253 2.95324 2.91805 2.94945 2.87796 2.08158 2.08010 2.83747 2.86572 2.94100 2.08222 2.08286 2.91351 2.07954 2.07933 2.08356 2.08529 2.08296 2.08214 1.93646 1.93742 1.93364 1.88632 1.88310 1.88486 2.07181 1.96944 2.06123 1.91058 1.51895 1.88175 1.46210 1.92830 2.07725 1.96892 2.08350 1.90830 2.00515 1.57219 1.98031 1.87939 1.91379 1.95465 1.93878 1.90816 1.86985 1.96424 1.88458 1.93472 1.89155 1.93556 1.84820 1.96143 1.91224 1.88669 1.90715 1.93904 1.85408 1.46701 1.93740 2.06125 1.98178 2.06518 1.91581 -1.17791 1.09125 -2.97607 0.91990 -3.09413 -0.87826 3.01401 -1.00002 1.21585 -2.59907 -0.64329 1.58538 1.38854 -2.93887 -0.71019 -0.49389 1.46189 -2.59262 -2.87470 -0.75102 1.26230 -0.52617 1.59751 -2.67235 1.10053 -3.05897 -1.04566 2.61065 0.63893 -1.59516 0.49591 -1.47581 2.57328 -1.41529 2.89617 0.66208 -1.51697 0.50894 2.85276 -1.40451 0.57573 2.60164 0.61687 2.72840 -1.48148 -1.15838 0.95315 3.02645 -0.50937 1.41658 -2.58292 1.53871 -2.81853 -0.53484 0.49623 -1.59077 2.67525 -1.59957 2.59662 0.57945 2.62369 0.53669 -1.48047 -0.52327 -2.64985 1.59321 1.55968 -0.56690 -2.60702 -2.70183 1.45477 -0.58535 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00005 0.00002 0.00004 -0.00000 0.00002 0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00011 0.00002 -0.00002 0.00000 0.00002 -0.00008 -0.00000 0.00009 0.00001 0.00001 0.00004 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00003 0.00002 -0.00009 0.00004 -0.00002 0.00005 -0.00004 -0.00003 -0.00004 -0.00002 0.00007 -0.00016 0.00006 -0.00007 -0.00005 -0.00003 -0.00003 0.00004 0.00003 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00011 -0.00001 -0.00001 0.00006 0.00005 0.00003 0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00005 0.00005 -0.00005 -0.00003 0.00004 -0.00005 -0.00003 0.00003 -0.00006 -0.00004 0.00012 0.00009 0.00012 0.00016 0.00013 0.00016 0.00016 0.00014 0.00017 0.00017 0.00017 0.00019 0.00013 0.00012 0.00015 0.00014 0.00013 0.00016 -0.00013 -0.00010 -0.00012 -0.00017 -0.00014 -0.00016 -0.00009 -0.00006 -0.00008 -0.00008 -0.00016 -0.00005 -0.00014 -0.00009 -0.00017 -0.00015 -0.00014 -0.00013 -0.00009 -0.00009 -0.00008 0.00017 0.00014 0.00017 0.00000 -0.00003 0.00001 0.00026 0.00024 0.00021 0.00030 0.00028 0.00025 0.00021 0.00019 0.00016 -0.00026 -0.00022 -0.00032 -0.00024 -0.00020 -0.00030 -0.00021 -0.00017 -0.00027 -0.00009 -0.00007 -0.00002 -0.00008 0.00002 0.00033 -0.00001 0.00019 -0.00001 0.00002 0.00016 0.00015 -0.00013 -0.00005 -0.00004 0.00005 -0.00006 -0.00001 -0.00004 -0.00008 -0.00002 0.00001 -0.00009 0.00016 -0.00014 0.00002 0.00004 0.00002 0.00011 -0.00010 0.00005 -0.00011 0.00016 -0.00007 -0.00017 0.00018 0.00006 0.00012 0.00001 -0.00016 0.00013 0.00005 0.00022 -0.00014 0.00010 -0.00004 0.00011 -0.00006 0.00003 -0.00005 -0.00000 -0.00004 0.00001 -0.00003 0.00013 0.00008 -0.00007 -0.00004 -0.00008 -0.00004 0.00015 -0.00015 0.00011 0.00017 0.00004 0.00007 -0.00020 0.00020 0.00003 -0.00012 0.00027 0.00011 -0.00004 0.00031 0.00014 -0.00001 -0.00029 -0.00021 -0.00021 -0.00013 -0.00005 -0.00005 -0.00011 -0.00003 -0.00003 0.00010 -0.00000 0.00012 0.00005 -0.00005 0.00007 0.00017 0.00007 0.00019 0.00034 0.00035 0.00038 0.00011 0.00012 0.00014 0.00018 0.00019 0.00021 -0.00022 0.00008 -0.00035 -0.00005 -0.00024 0.00006 0.00006 0.00016 0.00025 -0.00020 -0.00010 -0.00001 -0.00009 -0.00003 -0.00022 0.00014 0.00020 0.00001 0.00013 0.00014 0.00002 0.00002 0.00004 -0.00009 -0.00004 -0.00003 -0.00015 -0.00022 -0.00013 -0.00024 -0.00024 -0.00015 -0.00026 -0.00010 -0.00001 -0.00012 -0.00006 -0.00005 -0.00001 -0.00006 0.00003 0.00022 0.00001 0.00017 -0.00001 0.00005 0.00007 0.00015 -0.00004 -0.00003 -0.00002 0.00009 -0.00003 -0.00001 -0.00003 -0.00006 -0.00002 0.00002 -0.00007 0.00014 -0.00013 0.00002 0.00003 0.00002 0.00012 -0.00007 0.00006 -0.00020 0.00020 -0.00008 -0.00012 0.00014 0.00004 0.00008 -0.00001 -0.00010 -0.00003 0.00011 0.00015 -0.00019 0.00008 -0.00007 0.00015 -0.00004 0.00007 -0.00005 0.00001 -0.00006 0.00002 -0.00006 0.00016 -0.00003 -0.00007 -0.00005 -0.00003 0.00001 0.00018 -0.00011 0.00007 0.00015 0.00001 0.00007 -0.00015 0.00025 -0.00001 -0.00014 0.00032 0.00005 -0.00008 0.00034 0.00008 -0.00005 -0.00017 -0.00012 -0.00009 0.00003 0.00008 0.00011 0.00006 0.00011 0.00014 0.00027 0.00016 0.00031 0.00018 0.00008 0.00022 0.00031 0.00020 0.00035 0.00022 0.00025 0.00026 -0.00006 -0.00003 -0.00002 0.00010 0.00013 0.00014 -0.00030 -0.00008 -0.00040 -0.00019 -0.00033 -0.00012 -0.00009 0.00002 0.00012 -0.00030 -0.00019 -0.00009 0.00008 0.00011 -0.00004 0.00014 0.00017 0.00002 0.00038 0.00038 0.00022 0.00032 0.00032 0.00016 0.00017 0.00017 0.00001 -0.00048 -0.00035 -0.00056 -0.00048 -0.00035 -0.00056 -0.00032 -0.00018 -0.00039 2.87048 2.08189 2.08016 2.08247 2.95327 2.91827 2.94945 2.87812 2.08157 2.08014 2.83755 2.86587 2.94096 2.08218 2.08284 2.91360 2.07951 2.07932 2.08353 2.08523 2.08295 2.08216 1.93638 1.93756 1.93351 1.88634 1.88314 1.88488 2.07192 1.96937 2.06129 1.91038 1.51915 1.88167 1.46198 1.92844 2.07729 1.96900 2.08348 1.90820 2.00512 1.57231 1.98045 1.87920 1.91387 1.95458 1.93893 1.90812 1.86992 1.96420 1.88459 1.93466 1.89156 1.93550 1.84835 1.96140 1.91217 1.88664 1.90713 1.93905 1.85426 1.46690 1.93747 2.06140 1.98179 2.06525 1.91566 -1.17766 1.09123 -2.97622 0.92022 -3.09407 -0.87834 3.01436 -0.99994 1.21580 -2.59924 -0.64341 1.58530 1.38857 -2.93879 -0.71008 -0.49383 1.46200 -2.59248 -2.87443 -0.75085 1.26261 -0.52599 1.59759 -2.67213 1.10084 -3.05877 -1.04531 2.61087 0.63918 -1.59490 0.49585 -1.47584 2.57327 -1.41519 2.89630 0.66222 -1.51727 0.50886 2.85236 -1.40469 0.57539 2.60153 0.61678 2.72842 -1.48136 -1.15868 0.95296 3.02636 -0.50929 1.41669 -2.58296 1.53885 -2.81836 -0.53483 0.49661 -1.59039 2.67547 -1.59925 2.59693 0.57961 2.62386 0.53686 -1.48046 -0.52375 -2.65020 1.59265 1.55920 -0.56725 -2.60758 -2.70215 1.45459 -0.58574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.000857 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.570583e-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 R22 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 2 9 10 11 3 7 8 4 12 13 5 8 6 14 15 7 16 17 18 19 20 21 1.519 1.1017 1.1008 1.102 1.5628 1.5442 1.5608 1.5229 1.1015 1.1007 1.5015 1.5165 1.5563 1.1019 1.1022 1.5418 1.1004 1.1003 1.1026 1.1035 1.1023 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 2 2 2 9 9 10 1 1 1 3 3 7 2 2 2 4 4 12 3 3 5 4 4 4 6 6 14 5 5 5 7 7 16 2 2 2 6 6 18 2 2 2 4 4 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 11 10 11 11 3 7 8 7 8 8 4 12 13 12 13 13 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 4 20 21 20 21 21 110.9509 111.0061 110.7897 108.0782 107.8939 107.9948 118.7057 112.8403 118.0997 109.4681 87.0294 107.8164 83.7722 110.4834 119.0179 112.8105 119.3757 109.3375 114.8866 90.0801 113.4633 107.6809 109.6523 111.9932 111.0842 109.3294 107.1344 112.5428 107.9784 110.8512 108.3776 110.8995 105.8939 112.3819 109.5634 108.0992 109.2718 111.0987 106.2309 84.0534 111.0049 118.1008 113.5478 118.326 109.7677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 9 10 10 10 11 11 11 1 1 1 7 7 7 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 12 12 13 13 3 3 3 8 8 8 3 3 3 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 7 8 3 7 8 3 7 8 4 12 13 4 12 13 4 12 13 6 18 19 6 18 19 6 18 19 4 20 21 4 20 21 4 20 21 5 8 5 8 5 8 6 14 15 6 14 15 2 20 21 2 20 21 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 -67.4893 62.5238 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0149577107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 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3.471091 2.171360 1.102571 3.475743 2.524637 3.730469 2.924382 3.922243 2.987263 4.103736 4.193990 2.326872 2.678408 0.000000 2.881297 2.158902 3.438848 3.303293 3.101906 2.195355 1.103487 2.708581 3.333823 3.845156 2.691021 4.309512 3.843595 3.265864 4.100098 3.037483 2.405894 1.764508 0.000000 2.788692 2.210053 2.589443 2.202333 3.476239 4.084687 3.471575 1.102257 3.797698 2.567880 3.162545 2.536049 3.688072 3.660384 4.324610 4.747338 4.901871 4.328035 3.646803 0.000000 3.258371 2.295665 3.151573 2.258167 2.737441 3.178640 2.714010 1.101820 4.224475 3.600157 3.258728 3.673675 4.065288 2.524074 3.787241 4.137509 3.671616 3.759796 2.482858 1.802907 0.000000 C8H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.2472,-.1666,-.4391;.7722,-.1562,-.0762;.3685,.0536,1.4189;-.8181,-.8266,1.0493;-1.9971,-.0915,.4799;-1.4504,1.0861,-.3783;-.0586,.789,-.9712;.0237,-1.5238,-.0018;2.6955,.8293,-.2944;2.8018,-.8847,.1842;2.3884,-.4515,-1.4942;1.0841,-.4524,2.0861;.189,1.076,1.785;-2.6029,-.7796,-.1313;-2.6554,.3071,1.2691;-1.3693,1.9707,.2712;-2.1644,1.3581,-1.1701;.4865,1.7369,-1.113;-.1425,.3289,-1.9706;.6779,-2.3104,.4085;-.4761,-1.8921,-.9121; 0.000000 1.519022 0.000000 2.651445 1.562787 0.000000 3.470880 2.060412 1.522949 0.000000 4.343329 2.825348 2.549234 1.501527 0.000000 3.904541 2.564090 2.757554 2.469041 1.556312 0.000000 2.552030 1.544168 2.536792 2.696155 2.576611 1.541764 0.000000 2.641371 1.560779 2.150703 1.516473 2.523395 3.020986 2.509047 0.000000 1.101714 2.172095 2.992030 4.110138 4.844415 4.154743 2.836297 3.572257 0.000000 1.100780 2.172081 2.885505 3.722332 4.873039 4.720386 3.509688 2.856708 1.782738 0.000000 1.102028 2.170307 3.580734 4.110012 4.822870 4.283268 2.792894 2.994792 1.781664 1.782050 0.000000 2.794773 2.204645 1.101526 2.198516 3.493406 3.855365 3.491890 2.575206 3.147380 2.598941 3.810484 0.000000 3.275248 2.307126 1.100739 2.275002 2.800961 2.714359 2.782135 3.159022 3.266166 3.637886 4.233760 1.796657 0.000000 4.898394 3.432656 3.453462 2.140447 1.101861 2.206807 3.104776 2.733137 5.539742 5.414978 5.184496 4.314865 3.861398 0.000000 5.213191 3.711144 3.038128 2.170024 1.102203 2.184612 3.463269 3.484959 5.599041 5.690187 5.800969 3.902312 2.991293 1.773289 0.000000 4.260454 3.038123 2.830531 2.955333 2.165715 1.100444 2.158200 3.771797 4.259722 5.055572 4.806680 3.896667 2.349501 3.041044 2.327528 0.000000 4.724577 3.480431 3.849659 3.392803 2.202706 1.100332 2.190461 3.802396 4.966441 5.614972 4.910019 4.943018 3.788250 2.416840 2.700958 1.756391 0.000000 2.679137 2.177227 3.042624 3.598444 3.471091 2.171360 1.102571 3.475743 2.524637 3.730469 2.924382 3.922243 2.987263 4.103736 4.193990 2.326872 2.678408 0.000000 2.881297 2.158902 3.438848 3.303293 3.101906 2.195355 1.103487 2.708581 3.333823 3.845156 2.691021 4.309512 3.843595 3.265864 4.100098 3.037483 2.405894 1.764508 0.000000 2.788692 2.210053 2.589443 2.202333 3.476239 4.084687 3.471575 1.102257 3.797698 2.567880 3.162545 2.536049 3.688072 3.660384 4.324610 4.747338 4.901871 4.328035 3.646803 0.000000 3.258371 2.295665 3.151573 2.258167 2.737441 3.178640 2.714010 1.101820 4.224475 3.600157 3.258728 3.673675 4.065288 2.524074 3.787241 4.137509 3.671616 3.759796 2.482858 1.802907 0.000000 C8H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.3526,.3801,.023;.8635,.0817,-.0051;.249,-.781,1.1441;-.7182,-1.2372,.0598;-1.9245,-.3614,-.1201;-1.4817,1.1099,.1275;.0026,1.3461,-.2161;.3518,-1.0144,-.9914;2.6061,1.041,.8672;2.9388,-.5459,.1263;2.6687,.8813,-.9061;.9516,-1.5722,1.4501;-.1434,-.2756,2.0398;-2.3262,-.4885,-1.1383;-2.7326,-.6223,.5826;-1.6309,1.3346,1.1943;-2.128,1.8111,-.4214;.3941,2.1674,.4068;.1211,1.6705,-1.2641;1.0731,-1.8444,-1.0684;.0371,-.6996,-1.9993; 3.4524185 2.0508990 1.6869765 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 0.7538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C 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 13 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02420 0.07138 -0.01114 0.38582 -0.01425 0.04756 -0.00636 -0.01445 0.00010 -0.00013 0.00012 0.00776 0.00033 0.00094 0.00754 -0.00071 0.00093 0.00054 -0.00001 0.00880 0.00043 27.20622 80.24461 -12.52224 433.73290 -16.02037 53.46618 -7.14697 -16.24106 0.43488 -0.57275 0.52664 34.70688 1.48890 4.18673 33.68208 -3.17162 4.15968 2.41124 -0.03276 39.33250 1.93308 9.70785 28.63327 -4.46825 154.76668 -5.71647 19.07806 -2.55022 -5.79521 0.15518 -0.20437 0.18792 12.38428 0.53128 1.49393 12.01860 -1.13171 1.48428 0.86039 -0.01169 14.03482 0.68977 9.07502 26.76672 -4.17697 144.67772 -5.34382 17.83440 -2.38397 -5.41743 0.14506 -0.19105 0.17567 11.57697 0.49664 1.39654 11.23513 -1.05794 1.38752 0.80430 -0.01093 13.11991 0.64481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.032395 -0.019811 0.004350 -0.341054 0.000414 -0.030360 -0.003151 0.007911 0.001966 0.005855 0.002247 0.010034 -0.006556 0.004169 0.013717 -0.006342 -0.001775 -0.001258 -0.002033 0.012761 -0.005816 -0.014630 0.052477 0.009814 0.806024 0.018635 0.066793 0.007302 0.009913 -0.000748 -0.001694 -0.001558 -0.010225 -0.003075 -0.002596 -0.004742 0.004389 0.005588 0.004581 0.004115 -0.008894 -0.006503 -0.017765 -0.032666 -0.014165 -0.464970 -0.019049 -0.036434 -0.004150 -0.017824 -0.001218 -0.004161 -0.000688 0.000191 0.009631 -0.001574 -0.008975 0.001953 -0.003814 -0.003322 -0.002081 -0.003867 0.012319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.008843 0.041111 0.039856 0.431989 -0.022720 0.021286 0.003944 0.041363 0.003533 -0.000154 0.003331 -0.002418 0.003516 -0.008171 -0.010287 -0.002659 -0.004960 0.001847 0.001530 -0.005723 0.003575 0.000418 -0.003358 0.016097 -0.040561 0.002588 0.004375 -0.000928 -0.021264 0.001759 0.000402 -0.002145 0.013607 0.002663 0.011468 -0.006523 -0.001735 0.003816 0.000101 -0.000983 -0.011361 -0.004625 -0.000075 -0.005153 0.008265 -0.118282 -0.007545 0.018796 -0.000791 -0.008440 0.002341 -0.000209 -0.002012 -0.002143 0.008791 -0.007217 0.003141 0.005797 -0.002855 0.000549 -0.003651 0.003483 -0.005298 -0.0246 0.0926 0.9954 -0.1773 0.9795 -0.0955 0.9838 0.1789 0.0077 -0.0178 -0.0162 0.034 -2.386 -2.177 4.563 -0.851 -0.777 1.628 -0.796 -0.726 1.522 1 C 13 0.9022 -0.398 0.1659 -0.1276 0.1209 0.9844 0.4119 0.9094 -0.0583 -0.0386 -0.0329 0.0714 -5.175 -4.41 9.585 -1.847 -1.574 3.42 -1.726 -1.471 3.197 2 C 13 0.7346 -0.5916 -0.3323 0.0814 -0.4095 0.9087 0.6737 0.6945 0.2526 -0.035 -0.0164 0.0515 -4.701 -2.207 6.908 -1.677 -0.788 2.465 -1.568 -0.736 2.304 3 C 13 0.9466 -0.3077 0.0965 -0.0643 0.1132 0.9915 0.316 0.9447 -0.0873 -0.4856 -0.4758 0.9615 -65.167 -63.853 129.02 -23.253 -22.784 46.038 -21.737 -21.299 43.037 4 C 13 0.1996 0.2934 0.9349 0.8111 0.4859 -0.3256 -0.5498 0.8233 -0.141 -0.0209 -0.0142 0.0351 -2.8 -1.91 4.71 -0.999 -0.682 1.681 -0.934 -0.637 1.571 5 C 13 -0.1172 -0.1497 0.9818 0.9722 -0.219 0.0827 0.2027 0.9642 0.1712 -0.0398 -0.0348 0.0746 -5.344 -4.668 10.011 -1.907 -1.666 3.572 -1.782 -1.557 3.339 6 C 13 0.7458 -0.1984 0.636 -0.5842 0.2642 0.7674 0.3203 0.9438 -0.0812 -0.005 -0.0037 0.0087 -0.67 -0.499 1.169 -0.239 -0.178 0.417 -0.223 -0.166 0.39 7 C 13 0.6922 -0.5056 0.515 -0.2049 0.5465 0.812 0.692 0.6676 -0.2747 -0.0381 -0.0181 0.0563 -5.115 -2.434 7.549 -1.825 -0.868 2.694 -1.706 -0.812 2.518 8 C 13 -0.3373 0.795 -0.5043 -0.5858 0.2421 0.7735 0.737 0.5562 0.384 -0.0037 -0.0018 0.0055 -1.991 -0.969 2.961 -0.711 -0.346 1.057 -0.664 -0.323 0.988 9 H 1 -0.0386 0.0811 0.996 0.0246 0.9965 -0.0802 0.9989 -0.0214 0.0405 -0.0042 -0.0017 0.0059 -2.238 -0.897 3.135 -0.798 -0.32 1.119 -0.746 -0.299 1.046 10 H 1 -0.3742 0.8723 0.3148 0.5197 -0.0839 0.8502 0.768 0.4818 -0.4219 -0.0037 -0.0018 0.0055 -1.982 -0.961 2.942 -0.707 -0.343 1.05 -0.661 -0.32 0.981 11 H 1 -0.0704 0.9582 0.2774 -0.5777 -0.2659 0.7717 0.8132 -0.1059 0.5723 -0.0107 -0.0093 0.0199 -5.692 -4.939 10.63 -2.031 -1.762 3.793 -1.899 -1.647 3.546 12 H 1 -0.6709 0.7042 -0.2323 0.7185 0.5397 -0.4388 0.1836 0.4613 0.868 -0.0093 -0.0055 0.0149 -4.975 -2.957 7.932 -1.775 -1.055 2.83 -1.66 -0.986 2.646 13 H 1 -0.5237 0.2085 0.826 0.4921 0.8655 0.0936 0.6954 -0.4555 0.5558 -0.0107 -0.008 0.0187 -5.691 -4.28 9.971 -2.031 -1.527 3.558 -1.898 -1.428 3.326 14 H 1 0.1622 -0.2228 0.9613 0.4355 0.8903 0.1329 0.8855 -0.3971 -0.2415 -0.0108 -0.0093 0.0201 -5.764 -4.965 10.729 -2.057 -1.772 3.828 -1.923 -1.656 3.579 15 H 1 0.9784 0.1971 0.0621 0.0736 -0.6131 0.7865 -0.1931 0.765 0.6144 -0.007 -0.0027 0.0097 -3.728 -1.455 5.184 -1.33 -0.519 1.85 -1.244 -0.485 1.729 16 H 1 -0.6561 -0.0899 0.7493 0.5909 0.5565 0.5841 -0.4695 0.8259 -0.312 -0.0068 -0.0027 0.0095 -3.635 -1.427 5.061 -1.297 -0.509 1.806 -1.212 -0.476 1.688 17 H 1 0.0157 -0.0726 0.9972 0.9607 -0.2754 -0.0352 0.2772 0.9586 0.0654 -0.0034 -0.0018 0.0052 -1.793 -0.956 2.749 -0.64 -0.341 0.981 -0.598 -0.319 0.917 18 H 1 0.1697 0.385 0.9072 0.962 -0.2645 -0.0677 0.2139 0.8842 -0.4152 -0.0038 -0.0024 0.0062 -2.035 -1.273 3.308 -0.726 -0.454 1.18 -0.679 -0.424 1.103 19 H 1 -0.0171 0.8784 -0.4777 0.4977 0.4218 0.7579 0.8672 -0.2248 -0.4444 -0.0107 -0.0094 0.0201 -5.697 -5.01 10.706 -2.033 -1.788 3.82 -1.9 -1.671 3.571 20 H 1 1.32037844e-01 3.81205942e-01 -1.02317968e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004621456 0.000188878 0.000854704 -0.002361105 -0.002168191 0.002886166 -0.003046119 -0.004549431 -0.007275016 0.002973386 -0.000017214 -0.000317516 0.005326238 0.003445366 -0.001784033 0.002821884 -0.007788445 0.000825949 -0.003207601 -0.001084780 0.005202701 -0.000316622 0.007825724 0.003922873 0.002610395 0.005632916 0.000893995 0.003429229 -0.004164167 0.003621325 0.000799780 -0.001664809 -0.005858906 0.004456299 -0.002802199 0.004466718 -0.000779602 0.006703807 0.002711379 -0.003803376 -0.004051996 -0.003446378 -0.004157072 0.002072955 0.004619801 0.000337386 0.005496996 0.003666446 -0.004067485 0.001946185 -0.004434054 0.002980585 0.005233199 -0.001107144 -0.000273336 -0.002393036 -0.005799954 0.003877205 -0.005169977 0.002261355 -0.002978613 -0.002691782 -0.005910412 0.007825724 0.003831233 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7538 0.7538 open 1 1 1 -312.282147374771 -312.282151394984 -0.000004020213 -312.282151619998 -0.000000225014 -312.282151642680 -0.000000022682 -312.282151645459 -0.000000002779 -312.282151645622 -0.000000000163 -312.282151645667 -0.000000000045 -312.282151645673 -0.000000000006 -312.282151645675 -0.000000000002 -312.282151646 9 0.7538 3.083606877231e+02 -1.509080802594e+03 4.942661179420e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411521 LenY= 2147376855 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. 0.7538 (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 21 C 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 13 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02492 0.07202 -0.01187 0.38437 -0.01488 0.04796 -0.00636 -0.01509 0.00009 -0.00016 0.00012 0.00802 0.00037 0.00096 0.00746 -0.00069 0.00097 0.00048 -0.00001 0.00903 0.00047 28.01098 80.96375 -13.34677 432.10481 -16.72931 53.91366 -7.14683 -16.96907 0.41110 -0.72792 0.51523 35.86037 1.64564 4.30511 33.32324 -3.09400 4.32994 2.16305 -0.04025 40.37485 2.11248 9.99502 28.88988 -4.76246 154.18574 -5.96944 19.23773 -2.55017 -6.05499 0.14669 -0.25974 0.18385 12.79587 0.58720 1.53617 11.89056 -1.10402 1.54503 0.77183 -0.01436 14.40675 0.75379 9.34346 27.00660 -4.45200 144.13465 -5.58030 17.98366 -2.38393 -5.66027 0.13713 -0.24281 0.17186 11.96173 0.54893 1.43603 11.11544 -1.03205 1.44431 0.72151 -0.01343 13.46760 0.70465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.032947 -0.019726 0.004824 -0.343877 0.000672 -0.029722 -0.003213 0.008258 0.001905 0.005797 0.002169 0.009930 -0.006481 0.004337 0.013642 -0.006123 -0.001749 -0.001280 -0.002022 0.012487 -0.005782 -0.014896 0.051776 0.008957 0.810414 0.018213 0.065388 0.007335 0.009012 -0.000720 -0.001651 -0.001513 -0.010092 -0.003127 -0.002743 -0.004805 0.004333 0.005452 0.004571 0.004106 -0.008803 -0.006408 -0.018050 -0.032051 -0.013781 -0.466537 -0.018885 -0.035665 -0.004122 -0.017270 -0.001185 -0.004147 -0.000657 0.000162 0.009608 -0.001594 -0.008837 0.001789 -0.003704 -0.003291 -0.002084 -0.003683 0.012190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.008982 0.040348 0.039893 0.430149 -0.022451 0.020395 0.004124 0.041152 0.003521 -0.000142 0.003324 -0.002484 0.003452 -0.008059 -0.010042 -0.002726 -0.004890 0.001814 0.001520 -0.005642 0.003481 0.000374 -0.003264 0.016136 -0.039677 0.002583 0.004167 -0.000923 -0.021159 0.001751 0.000380 -0.002133 0.013438 0.002684 0.011421 -0.006496 -0.001785 0.003676 0.000107 -0.000955 -0.011291 -0.004559 -0.000077 -0.005035 0.008054 -0.116593 -0.007078 0.018260 -0.000859 -0.007997 0.002355 -0.000207 -0.002044 -0.002149 0.008625 -0.007081 0.003096 0.005715 -0.002817 0.000584 -0.003599 0.003447 -0.005257 -0.0231 0.0896 0.9957 -0.1772 0.9798 -0.0923 0.9839 0.1786 0.0067 -0.0181 -0.0165 0.0346 -2.424 -2.216 4.64 -0.865 -0.791 1.656 -0.809 -0.739 1.548 1 C 13 0.9039 -0.3972 0.159 -0.1218 0.1175 0.9856 0.4101 0.9102 -0.0579 -0.038 -0.0322 0.0703 -5.103 -4.327 9.431 -1.821 -1.544 3.365 -1.702 -1.443 3.146 2 C 13 0.7304 -0.601 -0.3246 0.071 -0.4058 0.9112 0.6794 0.6886 0.2537 -0.0352 -0.0161 0.0513 -4.72 -2.162 6.882 -1.684 -0.771 2.456 -1.574 -0.721 2.296 3 C 13 0.9471 -0.3051 0.0995 -0.068 0.1125 0.9913 0.3137 0.9456 -0.0858 -0.4866 -0.477 0.9637 -65.302 -64.015 129.317 -23.301 -22.842 46.144 -21.782 -21.353 43.136 4 C 13 0.1777 0.276 0.9446 0.813 0.4997 -0.2989 -0.5545 0.8211 -0.1356 -0.0205 -0.0141 0.0345 -2.746 -1.889 4.636 -0.98 -0.674 1.654 -0.916 -0.63 1.546 5 C 13 -0.1123 -0.15 0.9823 0.9736 -0.2145 0.0786 0.1989 0.9651 0.1701 -0.0389 -0.0339 0.0728 -5.224 -4.546 9.77 -1.864 -1.622 3.486 -1.743 -1.516 3.259 6 C 13 0.787 -0.2221 0.5756 -0.5224 0.2563 0.8132 0.3281 0.9407 -0.0857 -0.0051 -0.0038 0.0089 -0.678 -0.51 1.188 -0.242 -0.182 0.424 -0.226 -0.17 0.396 7 C 13 0.6909 -0.5185 0.5039 -0.1911 0.5412 0.8189 0.6973 0.662 -0.2748 -0.0381 -0.0176 0.0557 -5.107 -2.364 7.471 -1.822 -0.844 2.666 -1.703 -0.789 2.492 8 C 13 -0.341 0.7946 -0.5023 -0.5892 0.2357 0.7728 0.7325 0.5596 0.3878 -0.0037 -0.0018 0.0055 -1.985 -0.961 2.946 -0.708 -0.343 1.051 -0.662 -0.321 0.983 9 H 1 -0.0368 0.0794 0.9962 0.023 0.9966 -0.0785 0.9991 -0.02 0.0385 -0.0042 -0.0016 0.0058 -2.229 -0.874 3.103 -0.795 -0.312 1.107 -0.743 -0.291 1.035 10 H 1 -0.3758 0.8695 0.3205 0.527 -0.084 0.8457 0.7623 0.4867 -0.4267 -0.0037 -0.0018 0.0055 -1.975 -0.951 2.927 -0.705 -0.339 1.044 -0.659 -0.317 0.976 11 H 1 -0.0578 0.9623 0.2659 -0.5788 -0.2493 0.7764 0.8134 -0.109 0.5714 -0.0105 -0.0092 0.0197 -5.622 -4.89 10.512 -2.006 -1.745 3.751 -1.875 -1.631 3.507 12 H 1 -0.6714 0.7053 -0.2276 0.7177 0.5422 -0.4369 0.1847 0.4567 0.8702 -0.0092 -0.0055 0.0147 -4.907 -2.938 7.845 -1.751 -1.048 2.799 -1.637 -0.98 2.617 13 H 1 -0.5171 0.2165 0.8281 0.4922 0.8667 0.0808 0.7002 -0.4494 0.5548 -0.0106 -0.008 0.0186 -5.644 -4.258 9.901 -2.014 -1.519 3.533 -1.883 -1.42 3.303 14 H 1 0.1612 -0.2305 0.9596 0.4321 0.8907 0.1413 0.8873 -0.3918 -0.2432 -0.0107 -0.0092 0.0199 -5.694 -4.901 10.595 -2.032 -1.749 3.78 -1.899 -1.635 3.534 15 H 1 0.9766 0.2046 0.0666 0.0734 -0.6079 0.7906 -0.2023 0.7672 0.6087 -0.0068 -0.0028 0.0096 -3.637 -1.478 5.115 -1.298 -0.528 1.825 -1.213 -0.493 1.706 16 H 1 -0.6592 -0.093 0.7462 0.5874 0.5559 0.5882 -0.4695 0.826 -0.3118 -0.0066 -0.0027 0.0093 -3.522 -1.438 4.959 -1.257 -0.513 1.77 -1.175 -0.48 1.654 17 H 1 0.0168 -0.0775 0.9969 0.9619 -0.2707 -0.0372 0.2727 0.9595 0.07 -0.0033 -0.0018 0.0051 -1.779 -0.958 2.737 -0.635 -0.342 0.977 -0.594 -0.319 0.913 18 H 1 0.1625 0.3839 0.909 0.9634 -0.2606 -0.0621 0.2131 0.8859 -0.4122 -0.0038 -0.0024 0.0061 -2.014 -1.265 3.279 -0.719 -0.451 1.17 -0.672 -0.422 1.094 19 H 1 -0.0075 0.8883 -0.4592 0.5017 0.4006 0.7667 0.865 -0.2246 -0.4487 -0.0105 -0.0093 0.0198 -5.622 -4.947 10.569 -2.006 -1.765 3.771 -1.875 -1.65 3.526 20 H 1 PT1364.400S Tue Apr 23 17:09:58 2024 -10.31336 -10.29968 -10.29615 -10.29363 -10.29257 -10.29090 -10.28930 -10.28887 -0.98224 -0.85858 -0.84010 -0.77250 -0.75220 -0.68967 -0.63654 -0.60899 -0.56257 -0.55106 -0.52524 -0.50671 -0.49324 -0.47413 -0.46893 -0.45975 -0.43315 -0.42037 -0.41340 -0.39357 -0.38082 -0.37651 -0.25800 0.12579 0.15639 0.16444 0.17721 0.19250 0.19446 0.20370 0.20546 0.22404 0.23014 0.23422 0.24602 0.26211 0.26410 0.27680 0.28552 0.29470 0.31507 0.34164 0.35947 0.37231 0.42643 0.47537 0.50388 0.50896 0.51981 0.55147 0.55884 0.57833 0.58781 0.61011 0.65509 0.66294 0.67826 0.69173 0.71080 0.72047 0.72701 0.73547 0.73831 0.74338 0.75165 0.75757 0.76202 0.76681 0.77107 0.77854 0.78465 0.79019 0.79654 0.80379 0.81004 0.81440 0.82770 0.85044 0.85344 0.88717 0.92881 1.01956 1.05446 1.06147 1.07883 1.09737 1.16843 1.17405 1.23965 1.28965 1.35790 1.38779 1.41442 1.45014 1.48615 1.51003 1.59731 1.61709 1.62908 1.65131 1.65981 1.68858 1.70391 1.73613 1.77372 1.79939 1.81729 1.82803 1.84584 1.85682 1.86263 1.87886 1.88239 1.89364 1.91025 1.91921 1.92841 1.93855 1.94866 1.96646 1.98575 1.99118 2.00149 2.01198 2.06168 2.07710 2.09870 2.11997 2.13150 2.16068 2.18460 2.19697 2.22143 2.25657 2.25928 2.30342 2.31461 2.35935 2.36055 2.44913 2.46790 2.47369 2.51153 2.52281 2.53738 2.57183 2.60898 2.61860 2.64899 2.66969 2.72754 2.74481 2.76068 2.81063 2.84419 2.90765 2.93159 2.94221 2.95665 2.99140 3.00279 3.03941 3.04456 3.07413 3.08710 3.11037 3.14201 3.16446 3.21855 -10.31228 -10.29512 -10.29374 -10.29293 -10.29087 -10.28926 -10.28841 -10.28752 -0.97296 -0.85568 -0.83278 -0.77040 -0.74950 -0.68550 -0.62346 -0.60405 -0.56027 -0.54612 -0.52230 -0.50204 -0.48315 -0.47239 -0.46443 -0.45696 -0.42715 -0.41593 -0.40161 -0.38715 -0.37695 -0.37140 0.03571 0.12612 0.15705 0.16484 0.17852 0.19468 0.19563 0.20422 0.20628 0.22615 0.23182 0.23465 0.25228 0.26273 0.26587 0.27792 0.28795 0.29994 0.32290 0.34375 0.36452 0.37739 0.43618 0.47674 0.50571 0.50987 0.52192 0.55483 0.56606 0.58345 0.61038 0.62901 0.65882 0.66671 0.68234 0.69726 0.71409 0.72253 0.73054 0.73862 0.74088 0.74452 0.75342 0.76019 0.76558 0.76874 0.77285 0.77954 0.78744 0.79188 0.79811 0.80569 0.81114 0.81648 0.82909 0.85418 0.85821 0.88960 0.93196 1.02309 1.05893 1.06786 1.08156 1.09984 1.16999 1.17942 1.24155 1.29359 1.35928 1.38925 1.41697 1.45156 1.48917 1.51622 1.59935 1.61851 1.63040 1.65478 1.66139 1.69355 1.71132 1.74892 1.77813 1.80595 1.81976 1.83172 1.84915 1.86306 1.86430 1.88028 1.88494 1.89793 1.91324 1.92095 1.93041 1.94034 1.95061 1.96972 1.98799 1.99283 2.00598 2.01568 2.06447 2.08062 2.10663 2.12465 2.13369 2.16262 2.18765 2.20294 2.22362 2.26394 2.26679 2.31133 2.32539 2.36431 2.37278 2.45145 2.47071 2.47720 2.51254 2.52493 2.54261 2.57844 2.61380 2.62594 2.65500 2.67906 2.72937 2.75157 2.76467 2.81593 2.84864 2.91222 2.93444 2.94446 2.96241 2.99599 3.00861 3.04187 3.04719 3.07540 3.08858 3.11309 3.14411 3.16590 3.22225 2-A. 1.26806701e-01 3.75064659e-01 -9.33155106e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3223 0.9533 -0.0237 1.0066 -50.5950 -53.1466 -50.2371 -1.7075 0.1116 0.1503 0.7312 -1.8204 1.0892 -1.7075 0.1116 0.1503 -1.1202 6.5980 -0.4402 4.6060 0.5000 0.2307 -0.9494 2.0269 0.1170 -0.0229 -662.1235 -371.4352 -206.0473 -5.1196 -0.8144 -11.2133 1.0811 -0.1605 0.6553 -168.5704 -141.6611 -93.9834 -1.4114 1.9911 -0.0862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -312.2821516 0.753787 0. 0.750011 4.124E-9 2.6E-5 0.479809,0.0182004,-0.4980093,-0.8668539,0.9777634,1.0371541 C01 [X(C8H13)] 0.1382015 0.2507974 -0.2735718 0.000008808 0.000003900 -0.000009626 0.000058351 -0.000064134 0.000048780 0.000036155 0.000046632 0.000022690 -0.000017355 0.000008149 -0.000010529 -0.000068779 -0.000010928 -0.000016879 -0.000015924 0.000050191 0.000038404 -0.000007708 0.000040128 -0.000091140 0.000020112 -0.000029918 -0.000053068 -0.000013043 -0.000011485 0.000000140 0.000005735 0.000001783 -0.000005516 -0.000015678 0.000001640 0.000015683 -0.000004032 0.000014336 0.000008232 -0.000003463 0.000018010 0.000008282 0.000007646 0.000003616 0.000009519 0.000013709 0.000004974 0.000000159 0.000010173 -0.000016554 0.000003214 0.000002451 -0.000018057 -0.000006366 -0.000002130 -0.000006828 0.000016870 -0.000004831 -0.000011170 0.000027822 -0.000010386 -0.000003204 -0.000006372 0.000000187 -0.000021081 -0.000000299 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.2472,-.1666,-.4391;.7722,-.1562,-.0762;.3685,.0536,1.4189;-.8181,-.8266,1.0493;-1.9971,-.0915,.4799;-1.4504,1.0861,-.3783;-.0586,.789,-.9712;.0237,-1.5238,-.0018;2.6955,.8293,-.2944;2.8018,-.8847,.1842;2.3884,-.4515,-1.4942;1.0841,-.4524,2.0861;.189,1.076,1.785;-2.6029,-.7796,-.1313;-2.6554,.3071,1.2691;-1.3693,1.9707,.2712;-2.1644,1.3581,-1.1701;.4865,1.7369,-1.113;-.1425,.3289,-1.9706;.6779,-2.3104,.4085;-.4761,-1.8921,-.9121; Gaussian 16 GINC-N1010 HUILINGS Title Card Required ES64L-G16RevA.03 57 C1[X(C8H13)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.2472,-.1666,-.4391;.7722,-.1562,-.0762;.3685,.0536,1.4189;-.8181,-.8266,1.0493;-1.9971,-.0915,.4799;-1.4504,1.0861,-.3783;-.0586,.789,-.9712;.0237,-1.5238,-.0018;2.6955,.8293,-.2944;2.8018,-.8847,.1842;2.3884,-.4515,-1.4942;1.0841,-.4524,2.0861;.189,1.076,1.785;-2.6029,-.7796,-.1313;-2.6554,.3071,1.2691;-1.3693,1.9707,.2712;-2.1644,1.3581,-1.1701;.4865,1.7369,-1.113;-.1425,.3289,-1.9706;.6779,-2.3104,.4085;-.4761,-1.8921,-.9121; 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 21 12 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 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 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 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/2940565.1.pod_smp.q/Gau-44533.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 2 9 10 11 3 7 8 4 12 13 5 8 6 14 15 7 16 17 18 19 20 21 1.519 1.1017 1.1008 1.102 1.5628 1.5442 1.5608 1.5229 1.1015 1.1007 1.5015 1.5165 1.5563 1.1019 1.1022 1.5418 1.1004 1.1003 1.1026 1.1035 1.1023 1.1018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 A41 A42 A43 A44 A45 2 2 2 9 9 10 1 1 1 3 3 7 2 2 2 4 4 12 3 3 5 4 4 4 6 6 14 5 5 5 7 7 16 2 2 2 6 6 18 2 2 2 4 4 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 11 10 11 11 3 7 8 7 8 8 4 12 13 12 13 13 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 4 20 21 20 21 21 110.9509 111.0061 110.7897 108.0782 107.8939 107.9948 118.7057 112.8403 118.0997 109.4681 87.0294 107.8164 83.7722 110.4834 119.0179 112.8105 119.3757 109.3375 114.8866 90.0801 113.4633 107.6809 109.6523 111.9932 111.0842 109.3294 107.1344 112.5428 107.9784 110.8512 108.3776 110.8995 105.8939 112.3819 109.5634 108.0992 109.2718 111.0987 106.2309 84.0534 111.0049 118.1008 113.5478 118.326 109.7677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 9 10 10 10 11 11 11 1 1 1 7 7 7 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 12 12 13 13 3 3 3 8 8 8 3 3 3 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00220 0.00262 0.00833 0.01485 0.01890 0.02142 0.02506 0.02898 0.03870 0.03903 0.04109 0.04196 0.04366 0.04390 0.04472 0.04494 0.04794 0.04922 0.05082 0.05399 0.05555 0.06543 0.07013 0.07197 0.07472 0.08320 0.08628 0.09255 0.09410 0.10402 0.11207 0.12167 0.14470 0.14587 0.18186 0.18537 0.20715 0.22012 0.23899 0.24894 0.26808 0.27767 0.30521 0.31669 0.33249 0.33547 0.33662 0.33700 0.33871 0.33932 0.34016 0.34054 0.34131 0.34184 0.34317 0.34390 0.34471 Angle between quadratic step and forces= 62.11 degrees. 1 2 0.00025765 0.00000005 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.87054 2.08194 2.08017 2.08253 2.95324 2.91805 2.94945 2.87796 2.08158 2.08010 2.83747 2.86572 2.94100 2.08222 2.08286 2.91351 2.07954 2.07933 2.08356 2.08529 2.08296 2.08214 1.93646 1.93742 1.93364 1.88632 1.88310 1.88486 2.07181 1.96944 2.06123 1.91058 1.51895 1.88175 1.46210 1.92830 2.07725 1.96892 2.08350 1.90830 2.00515 1.57219 1.98031 1.87939 1.91379 1.95465 1.93878 1.90816 1.86985 1.96424 1.88458 1.93472 1.89155 1.93556 1.84820 1.96143 1.91224 1.88669 1.90715 1.93904 1.85408 1.46701 1.93740 2.06125 1.98178 2.06518 1.91581 -1.17791 1.09125 -2.97607 0.91990 -3.09413 -0.87826 3.01401 -1.00002 1.21585 -2.59907 -0.64329 1.58538 1.38854 -2.93887 -0.71019 -0.49389 1.46189 -2.59262 -2.87470 -0.75102 1.26230 -0.52617 1.59751 -2.67235 1.10053 -3.05897 -1.04566 2.61065 0.63893 -1.59516 0.49591 -1.47581 2.57328 -1.41529 2.89617 0.66208 -1.51697 0.50894 2.85276 -1.40451 0.57573 2.60164 0.61687 2.72840 -1.48148 -1.15838 0.95315 3.02645 -0.50937 1.41658 -2.58292 1.53871 -2.81853 -0.53484 0.49623 -1.59077 2.67525 -1.59957 2.59662 0.57945 2.62369 0.53669 -1.48047 -0.52327 -2.64985 1.59321 1.55968 -0.56690 -2.60702 -2.70183 1.45477 -0.58535 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00005 0.00002 0.00004 -0.00000 0.00002 0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00001 -0.00005 -0.00001 0.00035 -0.00003 0.00021 -0.00001 0.00004 0.00007 0.00016 0.00001 -0.00004 -0.00002 0.00009 -0.00005 -0.00000 -0.00004 -0.00008 -0.00001 0.00002 -0.00009 0.00015 -0.00017 0.00003 0.00005 0.00003 0.00019 -0.00014 0.00012 -0.00021 0.00020 -0.00012 -0.00011 0.00021 -0.00001 0.00007 -0.00005 -0.00008 -0.00000 0.00007 0.00016 -0.00019 0.00005 -0.00008 0.00012 -0.00003 0.00013 -0.00006 -0.00001 -0.00005 0.00001 -0.00010 0.00023 -0.00003 -0.00008 -0.00009 -0.00002 -0.00003 0.00028 -0.00008 0.00009 0.00015 -0.00004 0.00006 -0.00014 0.00040 0.00012 -0.00007 0.00047 0.00020 0.00000 0.00050 0.00023 0.00003 -0.00026 -0.00021 -0.00014 -0.00002 0.00003 0.00010 0.00005 0.00010 0.00017 0.00030 0.00019 0.00043 0.00025 0.00014 0.00038 0.00035 0.00024 0.00048 0.00033 0.00040 0.00038 -0.00004 0.00003 0.00001 0.00012 0.00020 0.00017 -0.00030 -0.00008 -0.00048 -0.00027 -0.00039 -0.00017 -0.00013 -0.00007 0.00008 -0.00030 -0.00024 -0.00009 0.00008 0.00015 -0.00005 0.00015 0.00021 0.00001 0.00044 0.00048 0.00023 0.00043 0.00046 0.00022 0.00021 0.00025 0.00000 -0.00056 -0.00041 -0.00072 -0.00060 -0.00046 -0.00077 -0.00037 -0.00023 -0.00054 -0.00005 -0.00005 -0.00001 -0.00005 -0.00001 0.00035 -0.00003 0.00021 -0.00001 0.00004 0.00007 0.00016 0.00001 -0.00004 -0.00002 0.00009 -0.00005 -0.00000 -0.00004 -0.00008 -0.00001 0.00002 -0.00009 0.00015 -0.00017 0.00003 0.00005 0.00003 0.00019 -0.00014 0.00012 -0.00021 0.00020 -0.00012 -0.00011 0.00021 -0.00001 0.00007 -0.00005 -0.00008 -0.00000 0.00007 0.00016 -0.00019 0.00005 -0.00008 0.00012 -0.00003 0.00013 -0.00006 -0.00001 -0.00005 0.00001 -0.00010 0.00023 -0.00003 -0.00008 -0.00009 -0.00002 -0.00003 0.00028 -0.00008 0.00009 0.00015 -0.00004 0.00006 -0.00014 0.00040 0.00012 -0.00007 0.00047 0.00020 0.00000 0.00050 0.00023 0.00003 -0.00026 -0.00021 -0.00014 -0.00002 0.00003 0.00010 0.00005 0.00010 0.00017 0.00030 0.00019 0.00043 0.00025 0.00014 0.00038 0.00035 0.00024 0.00048 0.00033 0.00040 0.00038 -0.00004 0.00003 0.00001 0.00012 0.00020 0.00017 -0.00030 -0.00008 -0.00048 -0.00027 -0.00039 -0.00017 -0.00013 -0.00007 0.00008 -0.00030 -0.00024 -0.00009 0.00008 0.00015 -0.00005 0.00015 0.00021 0.00001 0.00044 0.00048 0.00023 0.00043 0.00046 0.00022 0.00021 0.00025 0.00000 -0.00056 -0.00041 -0.00072 -0.00060 -0.00046 -0.00077 -0.00037 -0.00023 -0.00054 2.87049 2.08189 2.08016 2.08248 2.95323 2.91840 2.94942 2.87816 2.08157 2.08014 2.83754 2.86587 2.94101 2.08217 2.08284 2.91361 2.07949 2.07932 2.08352 2.08521 2.08295 2.08216 1.93637 1.93757 1.93348 1.88635 1.88316 1.88489 2.07200 1.96930 2.06135 1.91037 1.51915 1.88163 1.46200 1.92850 2.07724 1.96899 2.08345 1.90822 2.00515 1.57226 1.98047 1.87919 1.91385 1.95457 1.93891 1.90813 1.86998 1.96418 1.88457 1.93467 1.89155 1.93547 1.84843 1.96140 1.91216 1.88660 1.90713 1.93900 1.85436 1.46692 1.93749 2.06140 1.98174 2.06524 1.91567 -1.17751 1.09137 -2.97615 0.92038 -3.09393 -0.87826 3.01451 -0.99979 1.21588 -2.59933 -0.64350 1.58525 1.38852 -2.93884 -0.71009 -0.49384 1.46199 -2.59245 -2.87440 -0.75083 1.26273 -0.52592 1.59765 -2.67198 1.10088 -3.05874 -1.04518 2.61098 0.63933 -1.59479 0.49586 -1.47578 2.57329 -1.41517 2.89637 0.66226 -1.51728 0.50886 2.85228 -1.40477 0.57534 2.60147 0.61674 2.72834 -1.48140 -1.15868 0.95291 3.02636 -0.50928 1.41672 -2.58297 1.53886 -2.81832 -0.53483 0.49667 -1.59029 2.67548 -1.59914 2.59708 0.57967 2.62390 0.53694 -1.48047 -0.52383 -2.65026 1.59249 1.55907 -0.56736 -2.60779 -2.70220 1.45454 -0.58589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.000962 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.724435e-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 R22 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 2 9 10 11 3 7 8 4 12 13 5 8 6 14 15 7 16 17 18 19 20 21 1.519 1.1017 1.1008 1.102 1.5628 1.5442 1.5608 1.5229 1.1015 1.1007 1.5015 1.5165 1.5563 1.1019 1.1022 1.5418 1.1004 1.1003 1.1026 1.1035 1.1023 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 2 2 2 9 9 10 1 1 1 3 3 7 2 2 2 4 4 12 3 3 5 4 4 4 6 6 14 5 5 5 7 7 16 2 2 2 6 6 18 2 2 2 4 4 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 11 10 11 11 3 7 8 7 8 8 4 12 13 12 13 13 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 4 20 21 20 21 21 110.9509 111.0061 110.7897 108.0782 107.8939 107.9948 118.7057 112.8403 118.0997 109.4681 87.0294 107.8164 83.7722 110.4834 119.0179 112.8105 119.3757 109.3375 114.8866 90.0801 113.4633 107.6809 109.6523 111.9932 111.0842 109.3294 107.1344 112.5428 107.9784 110.8512 108.3776 110.8995 105.8939 112.3819 109.5634 108.0992 109.2718 111.0987 106.2309 84.0534 111.0049 118.1008 113.5478 118.326 109.7677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 9 10 10 10 11 11 11 1 1 1 7 7 7 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 12 12 13 13 3 3 3 8 8 8 3 3 3 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 7 8 3 7 8 3 7 8 4 12 13 4 12 13 4 12 13 6 18 19 6 18 19 6 18 19 4 20 21 4 20 21 4 20 21 5 8 5 8 5 8 6 14 15 6 14 15 2 20 21 2 20 21 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 -67.4893 62.5238 -170.5165 52.7066 -177.2803 -50.3206 172.6903 -57.2967 69.663 -148.9159 -36.8579 90.8359 79.5574 -168.3847 -40.6909 -28.2979 83.76 -148.5462 -164.7082 -43.0301 72.3245 -30.1473 91.5309 -153.1145 63.0556 -175.2663 -59.9116 149.5793 36.6078 -91.3961 28.4135 -84.5579 147.4381 -81.09 165.9386 37.9346 -86.9162 29.1601 163.4514 -80.4723 32.9868 149.0631 35.3442 156.326 -84.8826 -66.3704 54.6114 173.4028 -29.1845 81.164 -147.9904 88.1615 -161.49 -30.6443 28.4317 -91.1445 153.2805 -91.6487 148.7751 33.2001 150.3265 30.7502 -84.8247 -29.9812 -151.8253 91.2843 89.363 -32.4811 -149.3715 -154.8035 83.3524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 185 A 177 A 177 291 185 31 30 394.1867746105 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 -0.0149293275 0.000000 1.519022 0.000000 2.651445 1.562787 0.000000 3.470880 2.060412 1.522949 0.000000 4.343329 2.825348 2.549234 1.501527 0.000000 3.904541 2.564090 2.757554 2.469041 1.556312 0.000000 2.552030 1.544168 2.536792 2.696155 2.576611 1.541764 0.000000 2.641371 1.560779 2.150703 1.516473 2.523395 3.020986 2.509047 0.000000 1.101714 2.172095 2.992030 4.110138 4.844415 4.154743 2.836297 3.572257 0.000000 1.100780 2.172081 2.885505 3.722332 4.873039 4.720386 3.509688 2.856708 1.782738 0.000000 1.102028 2.170307 3.580734 4.110012 4.822870 4.283268 2.792894 2.994792 1.781664 1.782050 0.000000 2.794773 2.204645 1.101526 2.198516 3.493406 3.855365 3.491890 2.575206 3.147380 2.598941 3.810484 0.000000 3.275248 2.307126 1.100739 2.275002 2.800961 2.714359 2.782135 3.159022 3.266166 3.637886 4.233760 1.796657 0.000000 4.898394 3.432656 3.453462 2.140447 1.101861 2.206807 3.104776 2.733137 5.539742 5.414978 5.184496 4.314865 3.861398 0.000000 5.213191 3.711144 3.038128 2.170024 1.102203 2.184612 3.463269 3.484959 5.599041 5.690187 5.800969 3.902312 2.991293 1.773289 0.000000 4.260454 3.038123 2.830531 2.955333 2.165715 1.100444 2.158200 3.771797 4.259722 5.055572 4.806680 3.896667 2.349501 3.041044 2.327528 0.000000 4.724577 3.480431 3.849659 3.392803 2.202706 1.100332 2.190461 3.802396 4.966441 5.614972 4.910019 4.943018 3.788250 2.416840 2.700958 1.756391 0.000000 2.679137 2.177227 3.042624 3.598444 3.471091 2.171360 1.102571 3.475743 2.524637 3.730469 2.924382 3.922243 2.987263 4.103736 4.193990 2.326872 2.678408 0.000000 2.881297 2.158902 3.438848 3.303293 3.101906 2.195355 1.103487 2.708581 3.333823 3.845156 2.691021 4.309512 3.843595 3.265864 4.100098 3.037483 2.405894 1.764508 0.000000 2.788692 2.210053 2.589443 2.202333 3.476239 4.084687 3.471575 1.102257 3.797698 2.567880 3.162545 2.536049 3.688072 3.660384 4.324610 4.747338 4.901871 4.328035 3.646803 0.000000 3.258371 2.295665 3.151573 2.258167 2.737441 3.178640 2.714010 1.101820 4.224475 3.600157 3.258728 3.673675 4.065288 2.524074 3.787241 4.137509 3.671616 3.759796 2.482858 1.802907 0.000000 C8H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.3526,.3801,.023;.8635,.0817,-.0051;.249,-.781,1.1441;-.7182,-1.2372,.0598;-1.9245,-.3614,-.1201;-1.4817,1.1099,.1275;.0026,1.3461,-.2161;.3518,-1.0144,-.9914;2.6061,1.041,.8672;2.9388,-.5459,.1263;2.6687,.8813,-.9061;.9516,-1.5722,1.4501;-.1434,-.2756,2.0398;-2.3262,-.4885,-1.1383;-2.7326,-.6223,.5826;-1.6309,1.3346,1.1943;-2.128,1.8111,-.4214;.3941,2.1674,.4068;.1211,1.6705,-1.2641;1.0731,-1.8444,-1.0684;.0371,-.6996,-1.9993; 3.4524185 2.0508990 1.6869765 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 open 1 1 1 -312.282151645675 -312.282151646 1 0.7538 3.083606877593e+02 -1.509080803963e+03 4.942661192754e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411521 LenY= 2147376855 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. 0.7538 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: UHF open 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. 6210 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=504445763. 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= 2147483648 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= 1.35D-14 1.52D-09 XBig12= 6.16D+01 1.41D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.35D-14 1.52D-09 XBig12= 3.89D+00 3.21D-01. 63 vectors produced by pass 2 Test12= 1.35D-14 1.52D-09 XBig12= 9.08D-02 5.79D-02. 63 vectors produced by pass 3 Test12= 1.35D-14 1.52D-09 XBig12= 8.69D-04 5.76D-03. 63 vectors produced by pass 4 Test12= 1.35D-14 1.52D-09 XBig12= 1.03D-05 4.33D-04. 63 vectors produced by pass 5 Test12= 1.35D-14 1.52D-09 XBig12= 1.01D-07 3.09D-05. 63 vectors produced by pass 6 Test12= 1.35D-14 1.52D-09 XBig12= 8.00D-10 2.73D-06. 26 vectors produced by pass 7 Test12= 1.35D-14 1.52D-09 XBig12= 5.97D-12 2.09D-07. 3 vectors produced by pass 8 Test12= 1.35D-14 1.52D-09 XBig12= 5.14D-14 2.00D-08. 1 vectors produced by pass 9 Test12= 1.35D-14 1.52D-09 XBig12= 4.12D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 471 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.671 -0.901 77.268 0.063 0.231 75.376 87.950 -0.270 85.370 0.029 0.210 87.457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C 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 13 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02492 0.07202 -0.01187 0.38437 -0.01488 0.04796 -0.00636 -0.01509 0.00009 -0.00016 0.00012 0.00802 0.00037 0.00096 0.00746 -0.00069 0.00097 0.00048 -0.00001 0.00903 0.00047 28.01099 80.96377 -13.34673 432.10479 -16.72931 53.91363 -7.14680 -16.96913 0.41109 -0.72792 0.51522 35.86035 1.64564 4.30510 33.32326 -3.09398 4.32996 2.16304 -0.04027 40.37488 2.11249 9.99502 28.88988 -4.76244 154.18573 -5.96943 19.23772 -2.55016 -6.05501 0.14669 -0.25974 0.18384 12.79587 0.58720 1.53617 11.89057 -1.10401 1.54504 0.77183 -0.01437 14.40676 0.75379 9.34346 27.00661 -4.45199 144.13464 -5.58030 17.98365 -2.38392 -5.66029 0.13713 -0.24281 0.17186 11.96173 0.54893 1.43603 11.11544 -1.03204 1.44432 0.72151 -0.01343 13.46761 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