Gaussian 09 GINC-KIMIK2026 CBGUSER 000209451 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:7,8,15,4,5,13,14,10,11,3,6,12,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27052.inp" -scrdir="/scratch/" chk=000209451.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 6 9 3 4 5 6 16 17 7 18 19 8 20 21 22 23 24 25 26 27 28 29 10 11 13 30 14 31 13 14 15 32 33 34 35 36 1.4617 1.3769 1.4954 1.4999 1.5019 1.5366 1.1113 1.112 1.5291 1.1141 1.1113 1.5293 1.1133 1.1114 1.1018 1.1018 1.096 1.0986 1.0946 1.0959 1.0988 1.0947 1.3983 1.4117 1.4003 1.0843 1.3883 1.0869 1.3992 1.4102 1.4949 1.0893 1.0894 1.0991 1.099 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 3 3 4 2 2 2 6 6 16 2 2 2 7 7 18 2 2 2 8 8 20 1 1 1 3 3 22 4 4 4 24 24 25 5 5 5 27 27 28 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 34 34 35 1 2 2 2 3 3 3 3 3 3 4 4 4 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 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 3 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 11 11 13 30 30 14 31 31 14 15 15 12 32 32 12 33 33 34 35 36 35 36 36 118.0532 112.0301 111.029 111.7057 106.4676 114.2613 111.5343 109.8612 109.1981 105.4837 110.0664 107.8886 112.8071 109.0534 110.2724 106.6073 109.8815 108.3353 112.7707 109.0036 110.1923 106.527 102.2947 109.3145 108.9161 112.3898 112.9613 110.5702 112.142 110.8379 111.0404 106.859 107.8481 107.9097 112.0599 110.8678 111.0331 106.8228 107.9175 107.9398 125.5837 112.7821 121.6341 118.5011 121.7543 119.7447 118.7348 119.4127 121.8525 119.413 120.9537 119.6333 120.9807 118.9911 120.0282 120.7363 119.6533 119.6103 111.2204 111.2267 112.6645 107.3999 107.0207 107.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 9 9 9 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 11 11 1 1 10 10 9 9 30 30 9 9 31 31 14 14 15 15 13 13 15 15 13 13 13 14 14 14 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 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 9 9 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 3 22 23 10 11 6 16 17 6 16 17 7 18 19 7 18 19 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 30 13 30 14 31 14 31 12 32 12 32 12 33 12 33 10 32 10 32 11 33 11 33 34 35 36 34 35 36 -178.5675 -59.261 61.6475 -0.3859 179.7032 -139.0754 99.47 -20.0449 95.2629 -26.1917 -145.7066 71.9673 -169.1443 -51.6584 -162.7425 -43.8541 73.6318 -159.4392 -40.4509 77.2026 74.7183 -166.2934 -48.6399 -173.2599 69.6172 -56.3442 -49.0413 -166.1642 67.8744 66.1944 -50.9285 -176.8899 -67.9254 51.4087 171.34 173.9019 -66.764 53.1673 57.164 176.4981 -63.5706 -68.8366 50.4174 170.4015 172.5861 -68.1599 51.8242 56.0201 175.2741 -64.7418 -179.9159 0.1144 -0.0123 -179.9821 179.9174 -0.0979 0.0024 179.9872 0.0154 -179.9813 179.9858 -0.011 0.0046 179.9946 -179.9797 0.0102 -0.0087 179.988 179.9994 -0.0039 -0.0015 -179.9915 179.9905 0.0005 120.08 -120.2534 -0.0806 -59.9118 59.7547 179.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 7671 LenP2D= 24622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.10D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00285 0.00344 0.00422 0.00513 0.00575 0.00833 0.00864 0.01537 0.01790 0.01929 0.01995 0.02021 0.02062 0.02092 0.02093 0.02098 0.02102 0.02148 0.04248 0.04393 0.04635 0.05248 0.05342 0.05399 0.05417 0.05521 0.05536 0.05579 0.05656 0.05812 0.07171 0.07197 0.08818 0.09231 0.09390 0.10932 0.12546 0.12883 0.12930 0.13428 0.15110 0.15847 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16013 0.16034 0.16046 0.16084 0.16159 0.19333 0.20044 0.21455 0.21886 0.22414 0.22635 0.23068 0.24037 0.24670 0.24929 0.25653 0.27905 0.28842 0.29511 0.29645 0.31145 0.32218 0.32275 0.32340 0.32380 0.32460 0.32603 0.33301 0.33467 0.33484 0.33529 0.33788 0.33797 0.33827 0.33885 0.33992 0.34105 0.34234 0.34276 0.34595 0.34835 0.34894 0.34915 0.35195 0.35624 0.38191 0.41047 0.41628 0.44480 0.45233 0.45577 0.48746 0.50778 RFO step: Lambda=-8.63496137D-08. 1 2 3 0.00156662 0.00000131 0.00000000 0.00000105 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D73 D74 D75 D76 D77 D78 D79 D80 2.78423 2.65605 2.80514 2.80938 2.81315 2.89981 2.10637 2.08626 2.91103 2.08845 2.11559 2.91157 2.09086 2.11591 2.09339 2.09694 2.08884 2.08611 2.09029 2.08819 2.08622 2.09023 2.67487 2.67907 2.67552 2.06734 2.65797 2.06851 2.67287 2.68859 2.87184 2.07297 2.07344 2.09139 2.09142 2.08600 2.05222 1.98260 1.96507 1.98106 1.92007 1.96446 1.91666 1.90435 1.89418 1.86213 1.96743 1.88005 1.94507 1.89403 1.91588 1.85700 1.97347 1.87917 1.94296 1.89384 1.91631 1.85311 1.86374 1.92959 1.91756 1.92181 1.93520 1.89614 1.95129 1.92137 1.92942 1.88345 1.87781 1.89887 1.95384 1.92192 1.92775 1.88255 1.87746 1.89863 2.17469 2.01765 2.09084 2.08305 2.11489 2.08524 2.09245 2.07060 2.12014 2.05316 2.12153 2.10849 2.12658 2.07416 2.08244 2.12028 2.07933 2.08357 1.94573 1.94578 1.94490 1.86784 1.87785 1.87795 -3.13640 -1.04582 1.04684 0.00317 -3.13738 -2.47167 1.68380 -0.38796 1.52901 -0.59870 -2.67047 1.29671 -2.89745 -0.86670 -2.71192 -0.62290 1.40785 -2.67957 -0.58769 1.43669 1.32034 -2.87097 -0.84659 -3.04815 1.13944 -0.95956 -0.88510 -2.98069 1.20349 1.13766 -0.95793 -3.05693 -1.06555 1.02768 3.12608 3.13671 -1.05324 1.04516 1.11388 -3.07607 -0.97767 -1.08174 1.01240 3.10979 3.11800 -1.07105 1.02635 1.09969 -3.08936 -0.99197 -3.13969 0.00366 0.00082 -3.13901 3.13977 -0.00141 -0.00083 3.14116 -0.00018 -3.14117 3.13968 -0.00131 0.00020 -3.14127 3.14138 -0.00010 -0.00044 3.14055 -3.14157 -0.00058 0.00043 -3.14129 3.14157 -0.00015 2.09804 -2.09888 -0.00034 -1.04308 1.04318 -3.14146 -0.00003 -0.00004 -0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00004 -0.00008 -0.00009 -0.00013 0.00002 0.00001 0.00002 0.00008 0.00001 0.00001 0.00005 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00005 -0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00006 0.00009 0.00002 -0.00002 -0.00002 -0.00002 -0.00005 0.00012 -0.00002 0.00011 -0.00010 -0.00002 -0.00010 0.00005 0.00005 0.00006 -0.00006 -0.00004 -0.00007 -0.00001 0.00003 0.00002 -0.00005 0.00006 -0.00005 -0.00004 0.00009 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00006 -0.00004 -0.00003 0.00000 -0.00001 -0.00005 0.00002 0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00005 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00008 0.00003 0.00000 -0.00006 -0.00006 0.00007 0.00002 0.00009 -0.00004 -0.00009 -0.00002 0.00117 0.00110 0.00102 0.00126 0.00119 0.00111 0.00067 0.00066 0.00064 0.00059 0.00057 0.00055 -0.00004 -0.00004 0.00001 0.00003 0.00003 0.00008 -0.00006 -0.00006 0.00000 0.00055 0.00052 0.00058 0.00057 0.00054 0.00060 0.00076 0.00073 0.00079 0.00041 0.00043 0.00043 0.00036 0.00038 0.00038 0.00050 0.00051 0.00051 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00012 -0.00010 -0.00003 0.00010 0.00000 0.00005 -0.00004 -0.00014 -0.00002 0.00001 -0.00010 -0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00006 0.00005 -0.00012 0.00004 -0.00003 0.00004 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00030 -0.00002 0.00016 -0.00022 -0.00007 0.00006 -0.00013 0.00009 -0.00004 0.00009 -0.00013 -0.00004 -0.00020 0.00016 0.00008 0.00016 -0.00015 0.00007 -0.00011 0.00012 0.00002 0.00007 0.00003 -0.00011 -0.00010 0.00012 0.00002 0.00003 0.00013 -0.00019 -0.00008 0.00013 -0.00004 0.00007 -0.00007 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-0.00001 0.00002 -0.00005 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00004 -0.00008 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00033 -0.00001 0.00018 -0.00016 0.00002 0.00008 -0.00015 0.00007 -0.00007 0.00004 -0.00001 -0.00007 -0.00010 0.00006 0.00007 0.00005 -0.00011 0.00012 -0.00005 0.00006 -0.00001 0.00000 0.00002 -0.00008 -0.00008 0.00007 0.00009 -0.00002 0.00009 -0.00010 -0.00007 0.00008 -0.00005 0.00006 -0.00005 -0.00007 0.00003 0.00001 -0.00001 0.00010 -0.00005 0.00008 -0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00007 -0.00003 0.00001 -0.00005 0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00007 0.00001 0.00005 0.00005 -0.00041 -0.00036 -0.00048 0.00085 0.00072 0.00018 0.00001 0.00001 0.00025 0.00008 0.00009 0.00175 0.00178 0.00175 0.00185 0.00187 0.00184 0.00149 0.00158 0.00163 0.00149 0.00157 0.00162 0.00008 0.00012 0.00004 0.00024 0.00028 0.00021 0.00029 0.00033 0.00026 0.00024 0.00033 0.00030 0.00029 0.00038 0.00035 0.00016 0.00025 0.00022 0.00142 0.00135 0.00145 0.00130 0.00124 0.00134 0.00128 0.00121 0.00131 -0.00007 -0.00001 0.00006 0.00012 0.00006 0.00009 -0.00006 -0.00003 -0.00002 0.00002 -0.00008 -0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00006 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00009 0.00007 0.00008 0.00012 0.00011 0.00012 2.78419 2.65597 2.80495 2.80925 2.81313 2.89984 2.10642 2.08623 2.91097 2.08844 2.11562 2.91152 2.09084 2.11592 2.09337 2.09695 2.08884 2.08610 2.09029 2.08821 2.08620 2.09022 2.67486 2.67906 2.67547 2.06738 2.65789 2.06853 2.67287 2.68859 2.87183 2.07297 2.07345 2.09138 2.09142 2.08602 2.05189 1.98259 1.96524 1.98090 1.92009 1.96454 1.91651 1.90442 1.89411 1.86217 1.96742 1.87998 1.94497 1.89409 1.91594 1.85705 1.97337 1.87928 1.94291 1.89390 1.91629 1.85311 1.86375 1.92952 1.91748 1.92188 1.93529 1.89612 1.95138 1.92127 1.92935 1.88353 1.87776 1.89893 1.95379 1.92185 1.92778 1.88255 1.87744 1.89873 2.17464 2.01774 2.09081 2.08307 2.11485 2.08526 2.09247 2.07056 2.12016 2.05313 2.12160 2.10846 2.12659 2.07411 2.08248 2.12030 2.07935 2.08353 1.94571 1.94576 1.94483 1.86785 1.87790 1.87800 -3.13680 -1.04618 1.04636 0.00402 -3.13666 -2.47150 1.68381 -0.38795 1.52926 -0.59862 -2.67038 1.29847 -2.89567 -0.86495 -2.71008 -0.62103 1.40969 -2.67808 -0.58612 1.43832 1.32182 -2.86940 -0.84497 -3.04808 1.13956 -0.95951 -0.88486 -2.98041 1.20370 1.13795 -0.95760 -3.05667 -1.06531 1.02802 3.12638 3.13700 -1.05286 1.04551 1.11404 -3.07582 -0.97746 -1.08032 1.01375 3.11124 3.11931 -1.06981 1.02768 1.10097 -3.08815 -0.99066 -3.13976 0.00365 0.00088 -3.13889 3.13984 -0.00132 -0.00089 3.14114 -0.00020 -3.14116 3.13960 -0.00136 0.00021 -3.14124 3.14136 -0.00009 -0.00046 3.14049 -3.14156 -0.00061 0.00045 -3.14128 3.14156 -0.00018 2.09813 -2.09881 -0.00026 -1.04295 1.04329 -3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000015 0.007721 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.672227e-07 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 6 9 3 4 5 6 16 17 7 18 19 8 20 21 22 23 24 25 26 27 28 29 10 11 13 30 14 31 13 14 15 32 33 34 35 36 1.4733 1.4055 1.4844 1.4867 1.4887 1.5345 1.1146 1.104 1.5405 1.1052 1.1195 1.5407 1.1064 1.1197 1.1078 1.1097 1.1054 1.1039 1.1061 1.105 1.104 1.1061 1.4155 1.4177 1.4158 1.094 1.4065 1.0946 1.4144 1.4227 1.5197 1.097 1.0972 1.1067 1.1067 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 3 3 4 2 2 2 6 6 16 2 2 2 7 7 18 2 2 2 8 8 20 1 1 1 3 3 22 4 4 4 24 24 25 5 5 5 27 27 28 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 34 34 35 1 2 2 2 3 3 3 3 3 3 4 4 4 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 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 3 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 11 11 13 30 30 14 31 31 14 15 15 12 32 32 12 33 33 34 35 36 35 36 36 117.5837 113.5945 112.59 113.5064 110.0117 112.5554 109.8166 109.1113 108.5283 106.6924 112.7256 107.7189 111.4441 108.52 109.7717 106.3981 113.0716 107.6682 111.3232 108.5093 109.7963 106.1754 106.7842 110.5576 109.8679 110.1115 110.8787 108.6407 111.8007 110.0863 110.5477 107.9136 107.5906 108.797 111.9466 110.1179 110.4521 107.862 107.5703 108.7835 124.6005 115.6031 119.7964 119.3502 121.1743 119.4754 119.8884 118.6367 121.475 117.6375 121.5547 120.8078 121.8441 118.8408 119.315 121.4834 119.137 119.3796 111.4819 111.4848 111.4345 107.0196 107.5927 107.5984 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 9 9 9 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 11 11 1 1 10 10 9 9 30 30 9 9 31 31 14 14 15 15 13 13 15 15 13 13 13 14 14 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 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 9 9 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 3 22 23 10 11 6 16 17 6 16 17 7 18 19 7 18 19 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 30 13 30 14 31 14 31 12 32 12 32 12 33 12 33 10 32 10 32 11 33 11 33 34 35 36 34 35 -179.7023 -59.9211 59.9796 0.1817 -179.7589 -141.6165 96.4745 -22.2286 87.6057 -34.3033 -153.0064 74.2962 -166.0116 -49.6582 -155.3817 -35.6895 80.6639 -153.528 -33.6723 82.3163 75.6497 -164.4946 -48.506 -174.6462 65.2854 -54.9785 -50.7126 -170.781 68.9551 65.1831 -54.8853 -175.1492 -61.0517 58.8819 179.1111 179.7201 -60.3463 59.883 63.8207 -176.2457 -56.0165 -61.9792 58.006 178.1776 178.6484 -61.3664 58.8052 63.0076 -177.0072 -56.8356 -179.8911 0.2097 0.0471 -179.8521 179.8958 -0.0809 -0.0478 179.9754 -0.0105 -179.976 179.8905 -0.0751 0.0115 -179.9816 179.9876 -0.0055 -0.025 179.9403 -179.9987 -0.0334 0.0245 -179.9824 179.9984 -0.0085 120.209 -120.2571 -0.0194 -59.7639 59.77 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:7,8,15,4,5,13,14,10,11,3,6,12,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650364 0.000000 2.335455 1.495417 0.000000 4.749857 1.499888 2.483661 0.000000 4.371236 1.501886 2.470587 2.484265 0.000000 1.461677 2.429066 1.536649 3.663189 3.258280 0.000000 4.940420 2.482286 3.071895 1.529126 3.807159 3.913686 0.000000 5.600962 2.481243 3.784428 3.097264 1.529287 4.313970 4.275055 0.000000 1.376891 4.835711 3.648914 5.993179 5.497282 2.434196 6.046007 6.590423 0.000000 2.468114 5.250306 4.364671 6.480751 5.875855 2.882011 6.438591 6.704641 1.398272 0.000000 2.322550 5.971649 4.631703 7.040129 6.593913 3.678756 7.089234 7.804015 1.411741 2.453338 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10.2461 -9.3271 -11.6366 14.8589 0.2133 -5.4779 14.8991 -6584.1715 -740.2472 -481.9003 32.2276 -56.2231 16.5601 18.4994 -49.4044 28.3347 -1271.4802 -1234.4794 -190.2028 26.5507 -10.9457 9.8448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:7,8,15,4,5,13,14,10,11,3,6,12,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734135 0.000000 2.414795 1.484415 0.000000 4.839305 1.486657 2.486010 0.000000 4.429012 1.488657 2.473316 2.488305 0.000000 1.473350 2.473307 1.534516 3.714644 3.235129 0.000000 5.132661 2.520432 3.159675 1.540452 3.816734 4.075958 0.000000 5.639433 2.527375 3.802033 3.181399 1.540736 4.295259 4.308946 0.000000 1.405520 4.920362 3.736526 6.095126 5.524192 2.462522 6.264101 6.571914 0.000000 2.497706 5.280715 4.401297 6.534724 5.801702 2.894955 6.621201 6.562963 1.415481 0.000000 2.389041 6.115731 4.793794 7.209129 6.705556 3.737788 7.363230 7.856994 1.417702 2.451088 0.000000 4.258546 7.629507 6.561619 8.842935 8.121850 5.167855 8.871133 8.961987 2.856066 2.473523 2.468344 0.000000 3.764429 6.687800 5.808762 7.939473 7.157494 4.309898 7.961967 7.843649 2.443917 1.415827 2.813930 1.414423 0.000000 3.689980 7.352832 6.102877 8.491479 7.895168 4.905890 8.577015 8.938968 2.444493 2.821991 1.406537 1.422739 2.427291 0.000000 5.777658 9.109695 8.074570 10.330717 9.566552 6.660470 10.314183 10.334102 4.375760 3.870507 3.858984 1.519713 2.561222 2.558995 0.000000 2.573471 2.171459 1.114641 3.084979 2.603948 2.171905 4.022825 4.114951 3.926843 4.786202 4.781841 6.747091 6.144479 6.135098 8.257732 0.000000 2.680627 2.129189 1.104002 2.517132 3.379249 2.156442 2.763011 4.640413 4.005137 4.797081 4.911259 6.810711 6.163320 6.245767 8.317812 1.779934 0.000000 5.764369 2.105140 3.403024 1.105161 2.545218 4.533390 2.162381 2.734922 6.977234 7.296609 8.150042 9.674860 8.690163 9.404905 11.144756 3.910127 3.596006 0.000000 5.039055 2.163431 2.702163 1.119524 2.947279 4.162107 2.189310 3.890885 6.393258 7.040572 7.355647 9.221843 8.450960 8.705837 10.733651 2.962278 2.549714 1.781373 0.000000 3.908975 2.107158 2.513835 3.403496 1.106438 2.861951 4.616294 2.163430 4.868544 5.118452 6.018652 7.346759 6.418301 7.144819 8.761873 2.444991 3.586141 3.619323 3.795273 0.000000 4.991220 2.163801 2.943686 2.693736 1.119694 3.996198 4.203869 2.190005 6.187561 6.640976 7.240767 8.859529 8.000703 8.494131 10.323058 2.724412 3.715962 2.659974 2.745751 1.779934 0.000000 2.131707 2.772576 2.179661 3.810631 3.775551 1.107777 3.774545 4.571253 2.765597 2.853621 4.088821 5.193368 4.207482 5.114267 6.628385 3.090991 2.461909 4.610123 4.441875 3.593741 4.654465 0.000000 2.124462 2.702643 2.190839 4.140818 2.961498 1.109651 4.719072 3.841954 2.756189 2.848599 4.075991 5.182012 4.200084 5.100816 6.616796 2.581978 3.087969 4.757958 4.672041 2.304999 3.823094 1.801197 0.000000 4.524271 2.819280 2.907061 2.204444 4.271417 3.705041 1.105366 5.012166 5.626068 6.099036 6.616356 8.201844 7.404223 7.825924 9.638339 3.795630 2.194541 3.098654 2.576146 4.883584 4.678351 3.354225 4.552597 0.000000 5.355452 2.775842 3.582983 2.181670 3.984905 4.153547 1.103921 4.155920 6.325489 6.444019 7.530982 8.759867 7.730068 8.643016 10.148118 4.573637 3.378100 2.500737 3.105926 4.737102 4.594831 3.632289 4.667314 1.786372 0.000000 6.136019 3.472520 4.132276 2.189212 4.632843 5.150321 1.106133 5.022812 7.293125 7.694163 8.332767 9.900957 9.023266 9.562099 11.339186 4.881950 3.630069 2.505770 2.507374 5.528861 4.843938 4.857567 5.807261 1.784485 1.796963 0.000000 6.348255 2.836239 4.276946 2.944519 2.206258 4.973335 3.983413 1.105024 7.359961 7.386997 8.647859 9.823726 8.695434 9.773378 11.214278 4.667918 4.926065 2.161301 3.667970 3.100713 2.573494 5.123838 4.699739 4.867348 3.828950 4.495268 0.000000 5.498563 2.777600 3.960734 3.600936 2.182365 4.086533 4.420032 1.103978 6.254732 6.027317 7.612033 8.451921 7.239622 8.586957 9.765325 4.469486 4.799028 3.282333 4.492411 2.508711 3.107119 4.164490 3.545215 5.057692 4.016291 5.233168 1.785555 0.000000 6.297544 3.477126 4.610206 4.153908 2.188221 5.048710 5.375153 1.106101 7.170564 7.138104 8.410214 9.454953 8.356570 9.450939 10.785642 4.720371 5.526740 3.644915 4.716635 2.497996 2.511797 5.445009 4.434102 6.073594 5.255276 6.043850 1.783952 1.796832 0.000000 2.788669 4.713251 4.112400 5.985681 5.198916 2.588597 6.067855 5.766923 2.191703 1.093990 3.450914 3.454198 2.173856 3.915807 4.734498 4.657603 4.614760 6.642652 6.631177 4.584982 6.145156 2.352687 2.357092 5.689190 5.755359 7.158353 6.571384 5.122698 6.367696 0.000000 2.568063 6.211159 4.782865 7.186832 6.821744 4.038012 7.391595 8.110529 2.166907 3.433890 1.094608 3.466023 3.908398 2.187293 4.745089 4.600567 4.776086 8.174767 7.166201 6.191708 7.205221 4.522873 4.509525 6.596002 7.714791 8.290243 8.853938 8.004913 8.662466 4.346330 0.000000 4.659013 7.192679 6.489948 8.454353 7.603816 4.957520 8.431979 8.097214 3.432172 2.169398 3.910857 2.173309 1.096969 3.425563 2.767577 6.909956 6.897426 9.119816 9.071725 6.877472 8.524299 4.721215 4.716730 7.954759 8.066276 9.497400 8.946160 7.374875 8.579138 2.483293 5.005263 0.000000 4.552991 8.273494 6.957445 9.365966 8.814195 5.866089 9.450611 9.921916 3.434103 3.919169 2.164504 2.181687 3.424871 1.097218 2.761526 6.896915 7.030735 10.311295 9.494746 8.058069 9.340277 6.116699 6.102025 8.648154 9.581872 10.399023 10.753860 9.618784 10.414231 5.013017 2.512418 4.337551 0.000000 6.256819 9.676427 8.582527 10.808982 10.260497 7.215902 10.669540 11.076985 4.888841 4.521230 4.218343 2.183159 3.296296 2.885887 1.106714 8.801050 8.694454 11.675802 11.180614 9.516454 11.005996 7.106184 7.316027 9.913151 10.526593 11.650275 11.906739 10.514122 11.597469 5.412499 4.989791 3.538981 2.824288 0.000000 6.256185 9.651148 8.582164 10.922050 9.986601 7.213910 11.028513 10.791599 4.888830 4.521490 4.218439 2.183207 3.296613 2.885980 1.106730 8.635350 8.887197 11.726736 11.267577 9.107882 10.678979 7.325124 7.090394 10.369842 10.915158 12.065568 11.723698 10.278714 11.155496 5.413452 4.989825 3.539749 2.824316 1.779517 0.000000 6.288581 9.355438 8.455688 10.601037 9.773296 6.972367 10.552177 10.390315 4.892107 4.083290 4.648035 2.180397 2.669218 3.477376 1.103866 8.727102 8.758565 11.348400 11.104017 8.975340 10.606410 6.837324 6.827692 9.944756 10.273408 11.592206 11.270554 9.726070 10.823570 4.751373 5.622520 2.413369 3.832235 1.783768 1.783846 0.000000 1.4105487 0.1909389 0.1830081 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 7637 LenP2D= 24464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.49D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.738691701611 -636.848391524634 -0.109699823022 -637.041011750063 -0.192620225430 -637.040431386625 0.000580363439 -637.057568772428 -0.017137385803 -637.057997484660 -0.000428712233 -637.058013153231 -0.000015668571 -637.058020419050 -0.000007265819 -637.057967919322 0.000052499729 -637.057967963965 -0.000000044643 -637.057968072945 -0.000000108980 -637.057968131773 -0.000000058828 -637.057968136439 -0.000000004666 -637.057968136562 -0.000000000123 -637.057968136582 -0.000000000020 -637.057968136588 -0.000000000006 -637.057968137 16 6.342180625168e+02 -3.399880009376e+03 1.169487913543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86550800e-01 1.60526133e-01 1.25347928e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007479906 -0.003233349 -0.003356557 -0.008556215 -0.008514367 -0.016840168 -0.002330330 0.005438382 0.012909059 -0.000039706 0.010533076 0.006094995 0.007437547 0.002318726 0.008769704 0.000788841 -0.013302452 -0.012439657 -0.000893449 -0.000671438 0.003484429 -0.000780433 0.003942151 0.000837854 0.002773532 -0.008620926 -0.009204593 -0.004524804 0.002361631 0.002470868 0.000607738 0.001041633 0.001174168 0.006429757 0.002166568 0.002344954 0.001253291 0.002727694 0.002848559 0.004244953 -0.001971187 -0.002046998 0.010326259 0.001998576 0.002211265 -0.000911277 0.003306144 -0.000110239 -0.000051754 0.005867951 0.001202537 0.005129490 -0.003096274 -0.000541954 0.000316202 -0.001686347 -0.004079308 -0.002439245 -0.002945311 0.002405242 -0.001122627 -0.003180290 -0.002642353 -0.004315105 0.001304876 0.003514642 -0.004211812 0.004418943 0.001113817 0.003623304 -0.004488322 -0.001483806 -0.000203842 0.004267027 0.001473266 -0.005597909 -0.005010517 0.001399341 -0.005651266 -0.001614766 0.000237576 0.003910626 0.000164103 0.001910391 -0.002503266 0.005439732 -0.004745347 -0.005303231 0.002860967 0.002932315 -0.002836368 -0.002684982 -0.002873559 0.002261902 0.002942856 0.003139515 0.004147289 -0.002171691 -0.002258164 0.003537173 -0.004017958 0.000749544 0.003589515 0.000931849 -0.003940577 -0.000624874 0.003177290 0.003339238 0.016840168 0.004721599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -637.065953956425 -637.065967572291 -0.000013615866 -637.065967543222 0.000000029069 -637.065967615110 -0.000000071888 -637.065967618004 -0.000000002894 -637.065967618686 -0.000000000682 -637.065967618710 -0.000000000024 -637.065967618714 -0.000000000004 -637.065967619 8 6.337034111617e+02 -3.379414393807e+03 1.159510468893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13232 0.85937 0.94264 0.90894 0.96179 1.23137 1.23894 0.16706 0.41155 0.41824 1.15938 0.83095 0.82640 0.75532 0.91493 0.94268 1.15428 0.08581 0.09487 0.34594 1.17432 0.81415 0.73056 0.65488 0.81512 0.90270 0.91973 0.03578 0.16412 0.19133 1.17436 0.81427 0.73454 0.61339 0.84219 0.88113 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0.51257 0.29552 0.51336 0.26506 0.51526 0.27998 0.51226 0.27650 0.50912 0.26435 0.50942 0.28357 0.51233 0.27912 0.50906 0.26560 0.50940 0.28279 0.51673 0.23598 0.51246 0.24181 0.51690 0.25779 0.51624 0.25581 0.50839 0.26403 0.50840 0.26421 0.51161 0.26629 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.272218 -0.110559 -0.402684 -0.324859 -0.329392 -0.294960 -0.670931 -0.670089 0.351636 -0.341880 -0.378419 0.440155 -0.422513 -0.332054 -0.810028 0.216344 0.221578 0.204828 0.190220 0.207743 0.191908 0.221579 0.204765 0.211243 0.226530 0.207011 0.208552 0.225340 0.207813 0.247286 0.245721 0.225310 0.227946 0.227577 0.227393 0.222106 0.00000 -4.49460869e-01 2.56748043e-01 5.40649318e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1424 0.6526 0.1374 1.3228 -79.6077 -91.6152 -93.3414 0.9036 1.9283 2.0678 8.5804 -3.4271 -5.1533 0.9036 1.9283 2.0678 55.3556 0.5858 -11.3454 9.5755 -6.1035 -9.6314 13.9021 1.9891 -4.1111 15.3769 -6665.9655 -797.6070 -470.7110 -0.3142 -31.3645 -11.0055 6.8509 -21.4560 14.4781 -1299.2781 -1265.6469 -198.2409 24.5783 -1.5374 -3.0462 0 -637.0659676 6.044E-9 1.644E-5 6.379314,-2.5479844,-3.8313296,0.6717874,1.4336434,1.5373918 C01 [X(C13H21N1O1)] -0.4494609 0.256748 0.0540649 @ 0.000002215 -0.000036477 -0.000000768 0.000030690 -0.000044396 0.000020939 -0.000016378 0.000007469 -0.000011213 -0.000003283 0.000013056 0.000007967 0.000003094 0.000016124 0.000006692 0.000003891 0.000017015 0.000021559 0.000027826 0.000012968 0.000007187 0.000009074 -0.000000643 0.000016276 -0.000045281 0.000012879 -0.000011990 0.000049422 -0.000001040 0.000006852 0.000046204 0.000034251 0.000032027 0.000013578 0.000012350 0.000012261 -0.000035762 -0.000018657 -0.000018501 -0.000052568 -0.000011497 -0.000003251 0.000025520 -0.000003531 0.000001205 -0.000005402 0.000000896 -0.000019984 -0.000008603 0.000020120 0.000003204 0.000021396 0.000002439 -0.000003455 0.000007543 -0.000010622 -0.000023064 -0.000005103 -0.000003472 0.000003376 -0.000008869 -0.000008093 -0.000009075 0.000013093 0.000002073 -0.000009802 0.000016810 0.000006881 0.000005086 -0.000024252 -0.000010103 0.000010045 -0.000009544 0.000011184 -0.000012912 0.000000614 -0.000002863 -0.000013959 -0.000004909 0.000009670 -0.000006713 0.000007643 -0.000008626 -0.000014839 -0.000007160 -0.000015719 -0.000007805 -0.000015187 0.000004655 0.000008134 -0.000003646 -0.000006552 -0.000005314 -0.000010408 0.000002397 0.000004610 0.000005514 -0.000000607 0.000001154 -0.000007667 -0.000001052 -0.000002918 -0.000006285 -0.000004392 0.000001197 -0.000013819 0.000001915 0.000005791 186.14519999999993 AuxInfo=1/0/N:7,8,15,4,5,13,14,10,11,3,6,12,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000209451 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:7,8,15,4,5,13,14,10,11,3,6,12,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27658.inp" -scrdir="/scratch/" chk=000209451-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000018 0.005907 0.001438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.440017e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.1345530501 192 444 192 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:7,8,15,4,5,13,14,10,11,3,6,12,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734135 0.000000 2.414794 1.484415 0.000000 4.839305 1.486657 2.486010 0.000000 4.429012 1.488657 2.473317 2.488306 0.000000 1.473349 2.473307 1.534515 3.714644 3.235129 0.000000 5.132661 2.520431 3.159674 1.540451 3.816734 4.075958 0.000000 5.639433 2.527375 3.802033 3.181399 1.540735 4.295259 4.308946 0.000000 1.405520 4.920362 3.736525 6.095126 5.524192 2.462521 6.264101 6.571914 0.000000 2.497705 5.280715 4.401297 6.534724 5.801703 2.894955 6.621201 6.562963 1.415481 0.000000 2.389041 6.115731 4.793793 7.209129 6.705556 3.737788 7.363229 7.856994 1.417702 2.451088 0.000000 4.258546 7.629508 6.561619 8.842935 8.121850 5.167855 8.871133 8.961986 2.856066 2.473523 2.468345 0.000000 3.764428 6.687800 5.808761 7.939473 7.157494 4.309898 7.961966 7.843649 2.443917 1.415826 2.813931 1.414423 0.000000 3.689980 7.352832 6.102877 8.491479 7.895168 4.905890 8.577014 8.938967 2.444493 2.821990 1.406538 1.422739 2.427291 0.000000 5.777659 9.109696 8.074570 10.330718 9.566552 6.660470 10.314183 10.334102 4.375760 3.870507 3.858985 1.519713 2.561222 2.558995 0.000000 2.573471 2.171459 1.114642 3.084979 2.603948 2.171905 4.022825 4.114951 3.926843 4.786202 4.781841 6.747091 6.144479 6.135098 8.257733 0.000000 2.680627 2.129189 1.104001 2.517132 3.379249 2.156441 2.763011 4.640412 4.005137 4.797082 4.911259 6.810712 6.163320 6.245767 8.317812 1.779934 0.000000 5.764369 2.105140 3.403024 1.105161 2.545219 4.533391 2.162381 2.734923 6.977234 7.296610 8.150042 9.674860 8.690163 9.404905 11.144757 3.910128 3.596006 0.000000 5.039055 2.163431 2.702164 1.119525 2.947279 4.162108 2.189311 3.890885 6.393259 7.040573 7.355647 9.221844 8.450961 8.705838 10.733652 2.962278 2.549715 1.781373 0.000000 3.908975 2.107158 2.513835 3.403496 1.106438 2.861951 4.616294 2.163430 4.868544 5.118452 6.018651 7.346759 6.418301 7.144819 8.761873 2.444991 3.586141 3.619324 3.795273 0.000000 4.991219 2.163800 2.943687 2.693737 1.119693 3.996197 4.203868 2.190004 6.187561 6.640976 7.240766 8.859529 8.000702 8.494130 10.323058 2.724412 3.715961 2.659974 2.745751 1.779933 0.000000 2.131707 2.772577 2.179661 3.810632 3.775552 1.107777 3.774544 4.571253 2.765597 2.853621 4.088821 5.193368 4.207482 5.114267 6.628385 3.090991 2.461909 4.610123 4.441876 3.593742 4.654465 0.000000 2.124461 2.702643 2.190838 4.140818 2.961498 1.109651 4.719071 3.841954 2.756189 2.848599 4.075990 5.182012 4.200084 5.100816 6.616796 2.581978 3.087969 4.757958 4.672042 2.304999 3.823094 1.801197 0.000000 4.524270 2.819281 2.907060 2.204444 4.271418 3.705041 1.105366 5.012166 5.626068 6.099036 6.616356 8.201844 7.404223 7.825924 9.638339 3.795630 2.194541 3.098654 2.576147 4.883584 4.678351 3.354225 4.552597 0.000000 5.355452 2.775842 3.582983 2.181670 3.984906 4.153548 1.103921 4.155919 6.325490 6.444020 7.530982 8.759868 7.730068 8.643016 10.148118 4.573637 3.378101 2.500737 3.105927 4.737103 4.594830 3.632289 4.667314 1.786373 0.000000 6.136019 3.472520 4.132277 2.189212 4.632844 5.150322 1.106134 5.022812 7.293126 7.694163 8.332767 9.900958 9.023267 9.562100 11.339187 4.881950 3.630070 2.505770 2.507375 5.528862 4.843938 4.857567 5.807261 1.784486 1.796963 0.000000 6.348255 2.836239 4.276947 2.944520 2.206258 4.973336 3.983413 1.105024 7.359962 7.386997 8.647859 9.823726 8.695434 9.773378 11.214278 4.667918 4.926065 2.161302 3.667971 3.100713 2.573495 5.123838 4.699739 4.867349 3.828950 4.495268 0.000000 5.498562 2.777600 3.960734 3.600936 2.182365 4.086534 4.420032 1.103978 6.254732 6.027317 7.612033 8.451920 7.239621 8.586956 9.765325 4.469485 4.799028 3.282334 4.492411 2.508711 3.107118 4.164490 3.545215 5.057693 4.016292 5.233168 1.785555 0.000000 6.297545 3.477126 4.610207 4.153909 2.188221 5.048711 5.375153 1.106102 7.170565 7.138105 8.410215 9.454954 8.356570 9.450939 10.785643 4.720371 5.526740 3.644916 4.716635 2.497996 2.511797 5.445010 4.434103 6.073595 5.255277 6.043851 1.783952 1.796832 0.000000 2.788669 4.713252 4.112400 5.985682 5.198916 2.588598 6.067855 5.766923 2.191703 1.093990 3.450914 3.454198 2.173856 3.915807 4.734498 4.657604 4.614760 6.642653 6.631178 4.584983 6.145156 2.352687 2.357092 5.689190 5.755359 7.158353 6.571384 5.122698 6.367697 0.000000 2.568064 6.211159 4.782865 7.186832 6.821744 4.038012 7.391594 8.110529 2.166907 3.433889 1.094608 3.466023 3.908398 2.187293 4.745090 4.600568 4.776086 8.174767 7.166202 6.191708 7.205220 4.522873 4.509525 6.596001 7.714791 8.290244 8.853938 8.004913 8.662466 4.346330 0.000000 4.659013 7.192680 6.489948 8.454353 7.603816 4.957520 8.431979 8.097214 3.432173 2.169398 3.910858 2.173309 1.096969 3.425563 2.767577 6.909956 6.897426 9.119817 9.071726 6.877472 8.524298 4.721215 4.716730 7.954759 8.066276 9.497401 8.946160 7.374875 8.579139 2.483293 5.005263 0.000000 4.552991 8.273495 6.957445 9.365966 8.814195 5.866088 9.450610 9.921915 3.434103 3.919168 2.164504 2.181687 3.424870 1.097218 2.761526 6.896915 7.030735 10.311296 9.494746 8.058069 9.340276 6.116699 6.102024 8.648154 9.581872 10.399024 10.753860 9.618783 10.414231 5.013017 2.512418 4.337551 0.000000 6.256819 9.676427 8.582527 10.808982 10.260498 7.215902 10.669540 11.076984 4.888841 4.521230 4.218343 2.183159 3.296297 2.885887 1.106714 8.801051 8.694454 11.675803 11.180615 9.516454 11.005995 7.106184 7.316027 9.913151 10.526593 11.650276 11.906739 10.514122 11.597470 5.412499 4.989791 3.538981 2.824288 0.000000 6.256185 9.651148 8.582163 10.922050 9.986601 7.213910 11.028512 10.791599 4.888830 4.521490 4.218439 2.183207 3.296613 2.885979 1.106730 8.635351 8.887197 11.726737 11.267578 9.107882 10.678979 7.325124 7.090394 10.369842 10.915158 12.065568 11.723698 10.278713 11.155496 5.413451 4.989825 3.539749 2.824315 1.779517 0.000000 6.288581 9.355439 8.455688 10.601037 9.773297 6.972367 10.552177 10.390315 4.892107 4.083290 4.648035 2.180397 2.669218 3.477376 1.103865 8.727102 8.758565 11.348401 11.104018 8.975340 10.606409 6.837324 6.827692 9.944756 10.273409 11.592207 11.270555 9.726070 10.823571 4.751373 5.622520 2.413369 3.832235 1.783767 1.783846 0.000000 C13H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:7,8,15,4,5,13,14,10,11,3,6,12,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4105487 0.1909389 0.1830081 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 7637 LenP2D= 24464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.49D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.762261877496 -636.864417128401 -0.102155250906 -637.047895398894 -0.183478270492 -637.048337373552 -0.000441974658 -637.065470380200 -0.017133006648 -637.065975864639 -0.000505484439 -637.065990966175 -0.000015101537 -637.065997852851 -0.000006886676 -637.065963320678 0.000034532173 -637.065963471583 -0.000000150905 -637.065963522734 -0.000000051151 -637.065963619908 -0.000000097174 -637.065963624666 -0.000000004758 -637.065963624813 -0.000000000147 -637.065963624853 -0.000000000040 -637.065963624859 -0.000000000007 -637.065963625 16 6.337034215216e+02 -3.379414428760e+03 1.159510490563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257607. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.70D-15 1.00D-09 XBig12= 2.86D+02 1.09D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.70D-15 1.00D-09 XBig12= 9.29D+01 2.42D+00. 108 vectors produced by pass 2 Test12= 7.70D-15 1.00D-09 XBig12= 2.96D-01 6.15D-02. 108 vectors produced by pass 3 Test12= 7.70D-15 1.00D-09 XBig12= 8.65D-05 1.18D-03. 49 vectors produced by pass 4 Test12= 7.70D-15 1.00D-09 XBig12= 6.61D-09 6.31D-06. 3 vectors produced by pass 5 Test12= 7.70D-15 1.00D-09 XBig12= 5.49D-13 7.05D-08. 2 vectors produced by pass 6 Test12= 7.70D-15 1.00D-09 XBig12= 3.74D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.325 2.297 131.033 0.931 15.668 119.746 320.309 5.466 225.255 2.719 53.778 211.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1808.400S 2017-11-12T06:59:55.000+01:00 -18.78112 -13.98651 -9.95411 -9.94397 -9.91924 -9.91846 -9.91779 -9.90364 -9.89831 -9.89787 -9.89723 -9.89503 -9.88602 -9.88243 -9.88123 -0.95701 -0.83430 -0.76853 -0.70322 -0.68571 -0.67750 -0.66909 -0.63864 -0.60247 -0.56855 -0.55901 -0.53943 -0.51278 -0.50522 -0.47162 -0.43781 -0.42474 -0.41949 -0.40738 -0.40200 -0.39472 -0.38305 -0.37637 -0.36752 -0.36549 -0.35919 -0.34377 -0.33842 -0.33042 -0.32563 -0.31605 -0.31116 -0.30915 -0.30624 -0.29915 -0.29220 -0.28678 -0.27036 -0.25908 -0.21886 -0.18063 -0.16040 -0.03103 -0.01577 0.05557 0.08063 0.08655 0.08887 0.09966 0.10487 0.10677 0.10978 0.11931 0.12727 0.13196 0.13862 0.14527 0.14837 0.15779 0.15922 0.16393 0.16465 0.16980 0.17229 0.17913 0.18670 0.18761 0.18872 0.18955 0.19510 0.20074 0.20928 0.21029 0.21884 0.22667 0.23360 0.25121 0.25433 0.26706 0.27153 0.27627 0.28577 0.29557 0.30060 0.30727 0.31316 0.32308 0.32929 0.33288 0.33732 0.34990 0.35640 0.36027 0.36801 0.38302 0.39343 0.39789 0.39936 0.40058 0.41152 0.42244 0.42341 0.43710 0.44515 0.44755 0.45277 0.45654 0.46580 0.49121 0.49326 0.50262 0.51324 0.53595 0.54548 0.57440 0.62908 0.64485 0.66293 0.67221 0.71860 0.73575 0.77539 0.79465 0.80157 0.84271 0.87797 0.89384 0.89874 0.90753 0.92390 0.93109 0.93835 0.95911 0.96852 0.97652 0.99279 1.01924 1.04093 1.05128 1.05476 1.06609 1.06683 1.07802 1.08788 1.08974 1.11195 1.11702 1.12555 1.13812 1.16345 1.18633 1.19268 1.22841 1.27552 1.28305 1.30110 1.34678 1.36532 1.41286 1.47781 1.51852 1.80941 22.29549 22.49674 22.53400 22.53838 22.55467 22.58167 22.61775 22.63022 22.64474 22.65341 22.66528 22.70859 22.78874 31.53756 41.57495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.272229 -0.110565 -0.402676 -0.324854 -0.329394 -0.294955 -0.670919 -0.670073 0.351668 -0.341897 -0.378417 0.440168 -0.422515 -0.332063 -0.810024 0.216342 0.221576 0.204827 0.190216 0.207744 0.191908 0.221574 0.204761 0.211241 0.226528 0.207008 0.208549 0.225338 0.207809 0.247282 0.245721 0.225308 0.227945 0.227575 0.227390 0.222104 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.272229 -0.110565 0.035241 0.070189 0.070258 0.131380 -0.026142 -0.028377 0.351668 -0.094615 -0.132696 0.440168 -0.197206 -0.104118 -0.132956 0.00000 -4.48301887e-01 2.58564408e-01 5.51415912e-02 2.14325431e+02 2.29725223e+00 1.31032666e+02 9.30895510e-01 1.56682212e+01 1.19746425e+02 -4.7491 -0.0008 -0.0006 -0.0003 0.8286 16.1971 23.5470 35.6747 50.4243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1081 35.6258 50.4076 52.9611 66.1496 94.9743 95.9709 139.6149 158.8207 181.6416 187.5290 229.9697 253.7998 292.0346 310.5429 328.0337 331.6118 387.5480 415.6260 430.8362 460.7269 495.9545 509.0438 530.9309 634.3781 711.9095 715.4472 758.6012 795.0824 796.7078 804.6020 819.3414 827.2935 830.0148 915.8144 931.9100 962.2142 972.2023 987.1224 989.8944 1005.1738 1047.3013 1062.2354 1064.5647 1075.9754 1085.2170 1094.6873 1119.8102 1123.6442 1163.4941 1178.9629 1208.3524 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