Gaussian 09 GINC-KIMIK2034 CBGUSER 000191414 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,17,14,15,12,13,10,11,8,9,4,5,7,6,16,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;;s6;s6;s7s8;s7s9;s5;s5;s12;s13;s2s3s7;s14s15;s2;s18;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9776.inp" -scrdir="/scratch/" chk=000191414.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 000191414 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 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 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 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 17 18 18 18 19 19 19 4 6 16 18 16 5 20 21 12 13 8 9 10 11 16 10 22 11 23 24 25 14 26 15 27 17 28 17 29 30 19 31 32 33 34 35 1.468 1.3661 1.3787 1.4704 1.2138 1.5028 1.1046 1.1046 1.4026 1.4026 1.4042 1.415 1.4043 1.4111 1.472 1.3945 1.0842 1.3853 1.0882 1.0953 1.0949 1.3976 1.0892 1.3976 1.0892 1.3987 1.089 1.3987 1.089 1.0889 1.5135 1.1036 1.1036 1.0964 1.0987 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 16 1 1 1 5 5 20 4 4 12 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 5 5 14 5 5 15 12 12 17 13 13 17 2 2 3 14 14 15 2 2 2 19 19 31 18 18 18 33 33 34 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 18 5 20 21 20 21 21 12 13 13 8 9 9 11 16 16 10 22 22 11 23 23 8 24 24 9 25 25 14 26 26 15 27 27 17 28 28 17 29 29 3 7 7 15 30 30 19 31 32 31 32 32 33 34 35 34 35 35 118.3588 116.4243 103.4206 108.3778 108.3774 113.0367 113.0505 110.1757 120.0169 120.0228 119.9601 125.5378 112.628 121.8342 120.1318 118.3467 121.5216 118.4188 121.7925 119.7886 118.7599 119.2845 121.9557 120.5874 119.2628 120.1499 120.268 119.1579 120.5741 119.8879 120.159 119.9509 119.8871 120.1646 119.9461 120.1339 119.8661 119.9996 120.1346 119.8657 119.9992 120.6793 111.0462 128.2745 119.9913 120.0042 120.0041 103.817 107.639 107.6392 113.6924 113.6924 109.8425 111.1946 111.385 111.385 107.9989 107.9989 106.6778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 18 18 16 16 16 1 1 20 20 21 21 4 4 13 13 4 4 12 12 1 1 9 9 1 1 8 8 11 11 16 16 10 10 16 16 10 10 11 11 6 6 22 22 6 6 23 23 5 5 26 26 5 5 27 27 12 12 28 28 13 13 29 29 2 2 2 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 4 4 4 6 6 16 16 18 18 18 5 5 5 5 5 5 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 5 20 21 8 9 3 7 19 31 32 12 13 12 13 12 13 14 26 14 26 15 27 15 27 10 22 10 22 11 23 11 23 8 24 8 24 9 25 9 25 2 3 2 3 7 24 7 24 7 25 7 25 17 28 17 28 17 29 17 29 15 30 15 30 14 30 14 30 33 34 35 33 34 35 33 34 35 179.9993 59.7872 -59.773 -0.0172 179.986 0.0004 -179.9998 179.9986 -59.1765 59.1736 -89.6428 90.2052 27.3377 -152.8143 153.3706 -26.7814 -179.3797 1.1546 0.7722 -178.6935 179.3761 -1.1507 -0.7759 178.6974 -179.9954 0.0047 0.0012 -179.9988 179.9958 -0.0054 -0.0012 179.9977 -0.0007 179.9995 179.9997 -0.0002 0.0007 -179.9991 -179.9997 0.0006 -179.9949 0.0048 0.0054 -179.9949 -0.0002 179.9996 179.9997 -0.0005 0.0002 -180.0 -179.9986 0.0012 -0.2596 179.9687 179.2073 -0.5644 0.2669 -179.9636 -179.2075 0.562 -0.2498 179.9826 179.5216 -0.246 0.2461 -179.9862 -179.5231 0.2446 -179.9991 -59.4839 59.4855 63.3412 -176.1436 -57.1742 -63.3393 57.1759 176.1454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8622 LenP2D= 27510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.38D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.00729 0.00760 0.00792 0.01136 0.01404 0.01521 0.01727 0.01959 0.01974 0.01995 0.02050 0.02064 0.02069 0.02084 0.02091 0.02095 0.02104 0.02105 0.02105 0.02111 0.02113 0.02115 0.02117 0.02141 0.02163 0.05406 0.05565 0.05698 0.05821 0.06528 0.07295 0.11010 0.11226 0.13495 0.13742 0.15228 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16066 0.16103 0.21084 0.21981 0.22000 0.22007 0.22173 0.22680 0.23032 0.23753 0.24146 0.24998 0.25000 0.25000 0.25075 0.27233 0.29845 0.31498 0.32073 0.33174 0.33182 0.33284 0.33291 0.33721 0.33827 0.34023 0.34172 0.34246 0.34278 0.34903 0.34913 0.34924 0.34932 0.34949 0.35035 0.35632 0.35961 0.37687 0.40385 0.41623 0.41663 0.41872 0.43929 0.44437 0.44995 0.45343 0.45805 0.45874 0.46338 0.48570 0.49217 0.52752 0.84739 RFO step: Lambda=-2.47793240D-06. 1 2 3 0.00219481 0.00000305 0.00000000 0.00000095 0.00000019 0.00000019 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 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 2.81707 2.64151 2.65160 2.81906 2.37821 2.85214 2.09429 2.09425 2.67813 2.67805 2.68591 2.68541 2.67769 2.68963 2.80702 2.66047 2.06628 2.64939 2.06761 2.06953 2.06601 2.66912 2.07260 2.66922 2.07261 2.67313 2.07031 2.67306 2.07032 2.07082 2.88314 2.08883 2.08884 2.08875 2.08560 2.08561 2.05302 2.01639 1.88052 1.89548 1.89553 1.94412 1.94436 1.90255 2.10160 2.10205 2.07948 2.17804 2.00859 2.09656 2.08020 2.06411 2.13887 2.08248 2.11756 2.08315 2.09456 2.06683 2.12180 2.11122 2.06721 2.10476 2.10136 2.07918 2.10264 2.10334 2.08604 2.09378 2.10335 2.08606 2.09376 2.09421 2.09383 2.09515 2.09419 2.09379 2.09520 2.13547 1.95772 2.19000 2.09180 2.09570 2.09569 1.86393 1.89283 1.89282 1.96431 1.96426 1.88344 1.91568 1.93605 1.93620 1.89116 1.89115 1.89240 3.14038 1.03236 -1.03446 -0.00007 -3.14157 0.00001 -3.14073 3.13946 -1.02264 1.01843 -1.56107 1.56916 0.51617 -2.63678 2.64467 -0.50828 3.12731 -0.00666 -0.00307 -3.13704 -3.12735 0.00673 0.00303 3.13711 -3.14125 0.00039 0.00025 -3.14130 3.14135 -0.00023 -0.00016 3.14145 -0.00003 3.14152 -3.14144 0.00011 0.00013 -3.14145 3.14153 -0.00005 3.14024 -0.00048 -0.00116 3.14131 -0.00015 3.14148 3.14139 -0.00016 -0.00003 3.14154 3.14155 -0.00006 0.00224 -3.14088 3.13617 -0.00694 -0.00215 3.14098 -3.13620 0.00693 -0.00132 3.13860 -3.14139 -0.00148 0.00127 -3.13864 3.14133 0.00142 -3.14157 -1.05222 1.05218 1.06643 -3.12741 -1.02301 -1.06642 1.02293 3.12733 0.00012 0.00017 -0.00032 0.00011 0.00042 0.00012 -0.00002 -0.00002 0.00002 0.00002 -0.00032 0.00004 0.00012 -0.00003 -0.00035 0.00004 0.00003 0.00027 -0.00009 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00009 -0.00003 -0.00003 0.00003 -0.00007 -0.00007 -0.00034 0.00044 -0.00006 -0.00002 -0.00001 0.00007 0.00007 -0.00004 0.00002 0.00001 -0.00003 -0.00038 0.00020 0.00018 -0.00004 0.00008 -0.00005 -0.00009 -0.00003 0.00012 -0.00009 0.00008 0.00001 0.00009 -0.00012 0.00003 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00011 0.00006 -0.00017 -0.00002 0.00001 0.00001 0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00001 0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00003 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00002 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 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00020 0.00023 0.00032 0.00011 0.00054 -0.00029 -0.00050 -0.00007 2.81744 2.64223 2.65086 2.81951 2.37903 2.85232 2.09422 2.09419 2.67815 2.67808 2.68526 2.68528 2.67803 2.68945 2.80573 2.66035 2.06630 2.64997 2.06736 2.06949 2.06598 2.66905 2.07251 2.66915 2.07252 2.67305 2.07021 2.67298 2.07022 2.07073 2.88290 2.08874 2.08874 2.08887 2.08533 2.08534 2.05158 2.01786 1.88022 1.89514 1.89527 1.94470 1.94491 1.90228 2.10172 2.10215 2.07925 2.17678 2.00916 2.09724 2.08012 2.06451 2.13856 2.08197 2.11746 2.08376 2.09431 2.06729 2.12159 2.11158 2.06645 2.10516 2.10115 2.07947 2.10256 2.10344 2.08590 2.09382 2.10346 2.08591 2.09379 2.09428 2.09383 2.09508 2.09425 2.09379 2.09515 2.13556 1.95839 2.18923 2.09168 2.09575 2.09575 1.86422 1.89230 1.89228 1.96459 1.96458 1.88356 1.91554 1.93628 1.93643 1.89094 1.89093 1.89249 3.13992 1.03156 -1.03459 -0.00013 3.14152 0.00145 3.14107 3.13911 -1.02279 1.01784 -1.56123 1.56852 0.51575 -2.63769 2.64469 -0.50874 3.12701 -0.00709 -0.00289 -3.13700 -3.12705 0.00717 0.00285 3.13707 -3.14131 0.00029 0.00022 -3.14137 3.14145 -0.00018 -0.00009 3.14146 0.00007 3.14157 -3.14136 0.00013 0.00006 -3.14149 3.14149 -0.00006 -3.14147 -0.00192 0.00029 3.13984 -0.00021 3.14148 3.14137 -0.00012 -0.00005 3.14150 3.14158 -0.00006 0.00206 -3.14097 3.13613 -0.00690 -0.00198 3.14107 -3.13617 0.00689 -0.00115 3.13882 -3.14130 -0.00133 0.00111 -3.13886 3.14124 0.00127 -3.14155 -1.05242 1.05241 1.06675 -3.12730 -1.02247 -1.06671 1.02243 3.12726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000438 0.000090 0.006482 0.002195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.376972e-06 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 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 17 18 18 18 19 19 19 4 6 16 18 16 5 20 21 12 13 8 9 10 11 16 10 22 11 23 24 25 14 26 15 27 17 28 17 29 30 19 31 32 33 34 35 1.4907 1.3978 1.4032 1.4918 1.2585 1.5093 1.1082 1.1082 1.4172 1.4172 1.4213 1.4211 1.417 1.4233 1.4854 1.4079 1.0934 1.402 1.0941 1.0951 1.0933 1.4124 1.0968 1.4125 1.0968 1.4146 1.0956 1.4145 1.0956 1.0958 1.5257 1.1054 1.1054 1.1053 1.1036 1.1037 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 16 1 1 1 5 5 20 4 4 12 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 5 5 14 5 5 15 12 12 17 13 13 17 2 2 3 14 14 15 2 2 2 19 19 31 18 18 18 33 33 34 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 18 5 20 21 20 21 21 12 13 13 8 9 9 11 16 16 10 22 22 11 23 23 8 24 24 9 25 25 14 26 26 15 27 27 17 28 28 17 29 29 3 7 7 15 30 30 19 31 32 31 32 32 33 34 35 34 35 35 117.6292 115.5308 107.7457 108.603 108.606 111.3896 111.4035 109.0083 120.4127 120.4384 119.1457 124.7926 115.0835 120.1238 119.1865 118.2651 122.5484 119.3172 121.3273 119.3555 120.0092 118.4208 121.57 120.9641 118.4421 120.5938 120.3991 119.1282 120.4727 120.5123 119.5213 119.9649 120.5128 119.5224 119.9634 119.9894 119.9674 120.0431 119.9884 119.9653 120.0463 122.3533 112.169 125.4777 119.851 120.0747 120.0742 106.7955 108.4514 108.4508 112.5468 112.5441 107.913 109.7603 110.9274 110.9359 108.3554 108.3552 108.4267 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 6 4 4 18 18 16 16 16 1 1 20 20 21 21 4 4 13 13 4 4 12 12 1 1 9 9 1 1 8 8 11 11 16 16 10 10 16 16 10 10 11 11 6 6 22 22 6 6 23 23 5 5 26 26 5 5 27 27 12 12 28 28 13 13 29 29 2 2 2 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 4 4 4 6 6 16 16 18 18 18 5 5 5 5 5 5 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 5 20 21 8 9 3 7 19 31 32 12 13 12 13 12 13 14 26 14 26 15 27 15 27 10 22 10 22 11 23 11 23 8 24 8 24 9 25 9 25 2 3 2 3 7 24 7 24 7 25 7 25 17 28 17 28 17 29 17 29 15 30 15 30 14 30 14 30 33 34 35 33 34 35 33 34 179.9305 59.1497 -59.2702 -0.0038 180.0013 0.0006 180.0492 179.8778 -58.5928 58.352 -89.4427 89.9064 29.5745 -151.0764 151.5285 -29.1224 179.1816 -0.3818 -0.1758 -179.7393 -179.1839 0.3858 0.1733 179.743 -179.9804 0.0222 0.0142 -179.9832 179.9862 -0.0132 -0.0089 179.9916 -0.0019 179.9958 -179.9911 0.0066 0.0074 -179.9916 179.9961 -0.0028 -180.0778 -0.0274 -0.0666 179.9838 -0.0088 179.9935 179.9887 -0.009 -0.002 179.9969 179.9975 -0.0036 0.1281 -179.9589 179.6896 -0.3974 -0.1231 179.9647 -179.6909 0.3969 -0.0754 179.8284 -179.9884 -0.0846 0.0729 -179.8309 179.9851 0.0813 -179.9984 -60.2876 60.2856 61.102 -179.1871 -58.6139 -61.1012 58.6096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:19,18,17,14,15,12,13,10,11,8,9,4,5,7,6,16,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;;s6;s6;s7s8;s7s9;s5;s5;s12;s13;s2s3s7;s14s15;s2;s18;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.231784 0.000000 6.437324 2.254294 0.000000 1.468000 7.341040 7.169953 0.000000 2.331837 8.553225 8.583882 1.502789 0.000000 1.366059 4.937060 5.075356 2.434382 3.629834 0.000000 4.137540 2.350556 2.419432 5.084256 6.392598 2.777518 0.000000 2.463315 4.781328 4.297373 2.883402 4.338090 1.404230 2.431003 0.000000 2.314284 4.091458 4.838484 3.681006 4.622595 1.415041 2.425087 2.463814 0.000000 3.695552 3.647051 2.904467 4.275450 5.715685 2.404252 1.404313 1.394517 2.814385 0.000000 3.595096 2.706154 3.663151 4.839612 5.926702 2.409955 1.411101 2.822344 1.385342 2.439839 0.000000 3.157565 9.225204 9.330798 2.516866 1.402614 4.422141 7.131291 5.170237 5.290868 6.510533 6.599780 0.000000 3.163021 9.231345 9.334415 2.516935 1.402608 4.427031 7.136113 5.172556 5.297969 6.513380 6.606422 2.428905 0.000000 4.366607 10.447554 10.670287 3.800238 2.423671 5.687773 8.420193 6.521563 6.430769 7.862104 7.781060 1.397581 2.799543 0.000000 4.370565 10.452997 10.673461 3.800280 2.423659 5.691588 8.424292 6.523406 6.436634 7.864469 7.786715 2.799526 1.397584 2.422555 0.000000 5.609496 1.378677 1.213825 6.524236 7.857704 4.249086 1.471992 3.760560 3.781162 2.470188 2.515928 8.583071 8.587815 9.879129 9.883266 0.000000 4.862937 11.012300 11.283355 4.301477 2.798714 6.228066 8.999090 7.103366 6.935383 8.459538 8.313443 2.423303 2.423315 1.398724 1.398724 10.470615 0.000000 7.695195 1.470421 2.666367 8.773028 10.011586 6.387666 3.715022 6.125781 5.559525 4.885711 4.174691 10.678771 10.684803 11.908757 11.914187 2.422228 12.482720 0.000000 8.308622 2.348556 4.129754 9.529797 10.638866 7.096664 4.677759 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0.81412 0.75643 0.50591 0.89246 0.78936 0.93952 0.06184 0.19944 0.09679 1.17439 0.81412 0.75643 0.50592 0.89253 0.78902 0.93980 0.06250 0.19694 0.09859 1.17451 0.81382 0.80466 0.18331 0.93040 0.81913 0.74874 0.06763 0.10848 0.16792 1.17440 0.81414 0.75700 0.51854 0.90819 0.79160 0.91818 0.16548 0.22128 -0.03436 1.17442 0.81420 0.75219 0.58990 0.66916 0.93871 0.97838 0.03093 0.07131 0.20355 1.17420 0.81434 0.72722 0.67425 0.92716 0.86820 0.93641 0.21156 0.12367 0.22908 0.51526 0.26516 0.51528 0.26509 0.52018 0.22096 0.51339 0.22509 0.51123 0.22369 0.51127 0.21458 0.51879 0.24165 0.51881 0.24174 0.51895 0.24858 0.51896 0.24856 0.51881 0.24618 0.51387 0.25998 0.51387 0.25998 0.51148 0.27688 0.51079 0.25869 0.51079 0.25870 2.5019 -0.8450 -0.0103 2.6408 -96.1808 -110.8763 -106.5924 11.3205 0.0968 -0.0926 8.3691 -6.3265 -2.0426 11.3205 0.0968 -0.0926 24.1568 -4.2975 0.1013 20.2244 -106.3357 -1.2305 32.9368 -1.8285 0.0877 -0.2581 -10418.5893 -816.5779 -353.8775 81.3165 3.1813 64.6056 -1.5414 3.4695 -2.6242 -2233.1885 -1877.4272 -209.1964 -4.6170 2.8707 -16.6797 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,17,14,15,12,13,10,11,8,9,4,5,7,6,16,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;;s6;s6;s7s8;s7s9;s5;s5;s12;s13;s2s3s7;s14s15;s2;s18;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.384310 0.000000 6.517460 2.332952 0.000000 1.490729 7.473191 7.203680 0.000000 2.423171 8.774653 8.669973 1.509289 0.000000 1.397828 5.046304 5.129055 2.471619 3.730310 0.000000 4.227227 2.397559 2.441347 5.155272 6.530563 2.832941 0.000000 2.498279 4.855692 4.302881 2.904229 4.388326 1.421320 2.458179 0.000000 2.378562 4.184411 4.891283 3.747691 4.793347 1.421060 2.451700 2.463108 0.000000 3.755129 3.701832 2.895446 4.311227 5.788566 2.441681 1.416973 1.407862 2.823861 0.000000 3.677098 2.782416 3.720023 4.915076 6.097574 2.444971 1.423293 2.835614 1.401996 2.449601 0.000000 3.265579 9.488300 9.447616 2.540083 1.417203 4.546866 7.301359 5.241200 5.498824 6.607180 6.809800 0.000000 3.270175 9.494266 9.452312 2.540371 1.417161 4.551655 7.306705 5.244297 5.505264 6.610984 6.816246 2.443998 0.000000 4.493199 10.762526 10.822736 3.839642 2.456843 5.837829 8.626988 6.613196 6.681917 7.983779 8.037441 1.412437 2.824614 0.000000 4.496609 10.767863 10.826903 3.839881 2.456858 5.841629 8.631585 6.615711 6.687296 7.986990 8.042981 2.824630 1.412490 2.448216 0.000000 5.712584 1.403169 1.258493 6.601700 8.001793 4.317628 1.485411 3.797421 3.828097 2.491527 2.550904 8.761146 8.766555 10.097286 10.102052 0.000000 4.998947 11.351181 11.453031 4.348269 2.839044 6.390316 9.223252 7.205373 7.205840 8.593684 8.590749 2.448122 2.448121 1.414561 1.414522 10.707778 0.000000 7.861964 1.491781 2.734272 8.909084 10.239428 6.509198 3.768584 6.200705 5.675919 4.937044 4.273944 10.951054 10.956769 12.237870 12.243060 2.449211 12.838030 0.000000 8.594069 2.422491 4.227891 9.786213 11.013913 7.323143 4.809386 7.262921 6.267005 6.122256 4.916980 11.678715 11.684244 12.893308 12.898396 3.724730 13.464549 1.525690 0.000000 2.122395 7.491038 7.025432 1.108250 2.173992 2.741437 5.146978 2.831711 4.064913 4.176514 5.088835 2.699348 3.418959 4.090500 4.598145 6.530552 4.866412 8.882067 9.839185 0.000000 2.122419 7.492093 7.027478 1.108230 2.174151 2.742332 5.148582 2.833469 4.065518 4.178434 5.089875 3.420289 2.698250 4.599267 4.090007 6.532263 4.866812 8.883019 9.839080 1.804563 0.000000 2.795629 5.822077 4.948551 2.599165 4.096368 2.198130 3.441659 1.093426 3.462007 2.164939 3.928945 4.963797 4.964823 6.339827 6.340678 4.656193 6.928716 7.099270 8.243112 2.343443 2.345375 0.000000 2.552536 4.848603 5.865057 4.040630 4.781920 2.167156 3.453700 3.442806 1.094134 3.917633 2.183783 5.382993 5.390248 6.412798 6.418971 4.730323 6.875240 6.313915 6.682397 4.494828 4.494880 4.353647 0.000000 4.667407 4.041982 2.553574 4.982329 6.490032 3.441353 2.164558 2.179641 3.918804 1.095149 3.434417 7.308355 7.311277 8.703327 8.705837 2.664453 9.326455 5.037673 6.385644 4.720081 4.722240 2.501284 5.012694 0.000000 4.549309 2.420860 4.027732 5.881375 6.964482 3.440196 2.176218 3.928830 2.171521 3.436426 1.093287 7.622051 7.629172 8.781791 8.788054 2.770610 9.313035 3.830406 4.166306 6.094605 6.095462 5.022096 2.529274 4.329208 0.000000 3.351516 9.176170 9.091861 2.743746 2.177883 4.441296 7.024325 5.042408 5.373169 6.333483 6.596395 1.096772 3.437491 2.178386 3.921390 8.437480 3.441882 10.607587 11.356341 2.491628 3.747752 4.784568 5.336593 7.000501 7.409751 0.000000 3.359532 9.187190 9.100581 2.744259 2.177860 4.450065 7.034254 5.048174 5.384944 6.340581 6.608280 3.437510 1.096776 3.921379 2.178420 8.447513 3.441871 10.618128 11.366508 3.745879 2.489157 4.786493 5.349662 7.005960 7.422832 4.342679 0.000000 5.306132 11.404435 11.496379 4.716038 3.447804 6.598600 9.319495 7.369042 7.381675 8.705154 8.712650 2.177413 3.920175 1.095563 3.441679 10.768236 2.180137 12.866634 13.491665 4.792353 5.551275 7.105940 7.077338 9.415842 9.419730 2.507492 5.016939 0.000000 5.311232 11.413346 11.503298 4.716342 3.447797 6.604536 9.327012 7.373003 7.390298 8.710336 8.721697 3.920192 2.177439 3.441709 1.095564 10.776131 2.180137 12.875365 13.500273 5.549748 4.791359 7.107235 7.087258 9.419909 9.430077 5.016952 2.507487 4.348063 0.000000 6.056877 12.377053 12.534253 5.444100 3.934876 7.452870 10.284099 8.296877 8.211004 9.681913 9.605222 3.441417 3.441423 2.180701 2.180659 11.769457 1.095833 13.866893 14.449305 5.942125 5.942559 8.023148 7.811110 10.421714 10.286709 4.347451 4.347444 2.512210 2.512215 0.000000 8.211963 2.119204 2.673634 9.177487 10.543652 6.845309 4.079480 6.410818 6.124886 5.100881 4.748620 11.169893 11.369386 12.489633 12.668733 2.702538 13.188101 1.105362 2.200647 9.017080 9.195529 7.238813 6.825086 5.060025 4.423507 10.729816 11.095937 13.061876 13.364656 14.229421 0.000000 8.210517 2.119198 2.670356 9.175341 10.542124 6.843709 4.077867 6.408199 6.124344 5.098061 4.748366 11.362527 11.174347 12.662810 12.494004 2.700770 13.187473 1.105364 2.200614 9.191638 9.015811 7.235610 6.825202 5.056352 4.424538 11.084238 10.738990 13.355427 13.069978 14.229052 1.787528 0.000000 9.672365 3.394681 4.863657 10.836860 12.088375 8.382951 5.790440 8.248237 7.359053 7.046940 5.997159 12.755619 12.761023 13.981795 13.986804 4.583547 14.561171 2.165582 1.105321 10.862414 10.862317 9.195008 7.787654 7.201108 5.270027 12.414873 12.424801 14.574343 14.582849 15.549887 2.548579 2.548534 0.000000 8.451835 2.677659 4.654526 9.696237 10.864201 7.239114 4.908804 7.303535 6.110330 6.256964 4.829352 11.600747 11.416102 12.766677 12.598912 4.005727 13.233679 2.179139 1.103650 9.873311 9.707817 8.313704 6.427521 6.621663 3.995489 11.375721 11.038882 13.413524 13.128757 14.195252 3.114874 2.549791 1.791114 0.000000 8.453323 2.677773 4.656575 9.698370 10.865771 7.240721 4.910267 7.305960 6.110940 6.259403 4.829677 11.411889 11.607479 12.594702 12.772565 4.007064 13.234369 2.179252 1.103657 9.710846 9.875339 8.316630 6.427433 6.624630 3.994384 11.030155 11.387094 13.120835 13.422701 14.195678 2.549991 3.114935 1.791117 1.790567 0.000000 1.4953827 0.1050649 0.1019583 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8510 LenP2D= 27101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.77D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.549888546213 -843.586863577745 -0.036975031532 -843.769334889790 -0.182471312045 -843.077794913949 0.691539975841 -843.805795535219 -0.728000621270 -843.873350522720 -0.067554987500 -843.874522335381 -0.001171812662 -843.874638590104 -0.000116254722 -843.874661228431 -0.000022638328 -843.874665827957 -0.000004599526 -843.874705055653 -0.000039227696 -843.874705486601 -0.000000430948 -843.874705398184 0.000000088417 -843.874705625556 -0.000000227372 -843.874705636159 -0.000000010603 -843.874705636661 -0.000000000502 -843.874705636743 -0.000000000083 -843.874705636777 -0.000000000034 -843.874705637 18 8.406008645340e+02 -4.495217676158e+03 1.547145221473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.84320638e-01 -3.32440235e-01 -4.07094873e-03 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 8 8 8 6 6 6 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 0.011222963 -0.005731643 -0.000065236 0.004544196 -0.018431879 -0.000203377 -0.026725516 0.064082893 0.000713959 0.001699404 -0.004835222 -0.000041330 -0.004741780 0.014346361 0.000104716 -0.005168758 -0.010979970 -0.000105599 -0.004633253 0.004876785 0.000055839 0.002632635 0.003210276 0.000028059 -0.000490053 0.001494477 0.000016140 -0.005380453 0.008720678 0.000096797 -0.008362653 -0.010604258 -0.000108094 -0.002153133 0.001570339 0.004548762 -0.002129737 0.001702846 -0.004499533 0.003992075 -0.003456914 0.009815766 0.004070012 -0.003188734 -0.009868753 0.024475296 -0.042643270 -0.000476946 0.009404534 -0.004536292 -0.000067983 0.002165219 -0.001133573 -0.000006133 -0.005411581 -0.006202588 -0.000064881 0.001994994 0.002945871 0.000943884 0.002027117 0.002973782 -0.000881904 0.004099912 0.004796781 0.000046485 0.002705367 -0.002206248 -0.000027208 -0.001398280 -0.000712123 -0.000004507 0.000422338 0.001585249 0.000018853 -0.002438265 0.001948664 0.003770351 -0.002436495 0.002061629 -0.003715405 0.002183827 -0.001126014 0.003810221 0.002199250 -0.001014064 -0.003837414 0.004280293 -0.001878695 -0.000023627 -0.004316134 0.000755217 -0.000946459 -0.004310658 0.000741659 0.000964855 -0.006029241 0.000021721 0.000004906 0.000999870 0.000469718 -0.004078328 0.001006690 0.000376539 0.004083125 0.064082893 0.009414653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.885192987795 -843.885287756139 -0.000094768344 -843.885249679479 0.000038076660 -843.885294120082 -0.000044440603 -843.885392555477 -0.000098435395 -843.885392269713 0.000000285765 -843.885392941361 -0.000000671649 -843.885393059157 -0.000000117795 -843.885393079977 -0.000000020820 -843.885393080133 -0.000000000156 -843.885393080302 -0.000000000169 -843.885393080304 -0.000000000002 -843.885393080 12 8.396757260476e+02 -4.453704533834e+03 1.526955147274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85927 0.94985 0.90725 0.97809 1.13998 1.29761 0.19014 0.33616 0.46205 1.13240 0.85927 0.94965 0.90367 1.00686 1.14608 1.26066 0.21261 0.34724 0.47337 1.13252 0.85917 0.97376 0.85938 1.25983 1.09184 1.02569 0.40162 0.27338 0.38945 1.17439 0.81406 0.74185 0.71519 0.82514 0.79669 0.97681 0.08428 0.11076 0.22593 1.17437 0.81394 0.75520 0.39588 0.87745 0.79379 0.92023 -0.12520 0.14195 -0.22542 1.17449 0.81402 0.78093 0.30617 0.77224 0.95900 0.79065 -0.05585 -0.08598 0.19293 1.17430 0.81394 0.75007 0.46688 0.88290 0.92311 0.81839 -0.05859 -0.23161 0.24066 1.17430 0.81413 0.74547 0.53190 0.92828 0.91072 0.80356 0.03122 0.10885 0.28712 1.17434 0.81410 0.74871 0.55036 0.91863 0.92734 0.78450 0.03739 0.15454 0.24862 1.17441 0.81395 0.75253 0.58551 0.92068 0.95177 0.72895 0.06918 0.14472 0.21765 1.17441 0.81400 0.75509 0.55877 0.93341 0.93766 0.73197 0.06049 0.12279 0.22683 1.17441 0.81404 0.75505 0.55071 0.89927 0.77607 0.92967 0.09976 0.22443 0.16314 1.17441 0.81404 0.75504 0.55071 0.89925 0.77645 0.92930 0.09979 0.22652 0.16196 1.17442 0.81415 0.75620 0.51828 0.89452 0.77577 0.93313 0.05147 0.21413 0.09437 1.17442 0.81415 0.75620 0.51830 0.89456 0.77551 0.93334 0.05199 0.21227 0.09567 1.17461 0.81385 0.80296 0.23806 0.90885 0.80740 0.73384 0.06003 0.09831 0.17891 1.17443 0.81416 0.75720 0.53152 0.91312 0.77460 0.91026 0.15817 0.22850 -0.03235 1.17444 0.81422 0.75030 0.59661 0.66140 0.93536 0.97766 0.03152 0.07972 0.19902 1.17422 0.81436 0.72602 0.68210 0.91535 0.86959 0.93444 0.19687 0.13103 0.23174 0.51349 0.26982 0.51352 0.26972 0.51661 0.22970 0.51099 0.23404 0.51032 0.22206 0.51189 0.21719 0.51546 0.24963 0.51547 0.24970 0.51567 0.25476 0.51567 0.25475 0.51554 0.25281 0.51297 0.25944 0.51294 0.25941 0.50755 0.28157 0.50884 0.26217 0.50885 0.26218 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 O O O C C C 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 -0.252777 -0.291817 -0.266632 -0.465115 0.477814 0.351385 0.219941 -0.335565 -0.358519 -0.359348 -0.315411 -0.386551 -0.387474 -0.226439 -0.226416 0.183193 -0.229625 -0.220234 -0.675708 0.216689 0.216767 0.253689 0.254969 0.267624 0.270925 0.234912 0.234836 0.229572 0.229587 0.231653 0.227595 0.227651 0.210870 0.228986 0.228971 0.00000 9.36001189e-01 -3.29176319e-01 -5.61535181e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3791 -0.8367 -0.0143 2.5220 -90.9123 -112.5867 -106.9600 11.9449 0.1215 -0.1132 12.5741 -9.1004 -3.4737 11.9449 0.1215 -0.1132 8.1848 -0.9326 0.0864 14.9887 -101.5215 -1.2226 33.5001 0.8775 -0.0006 -0.2391 -10618.9676 -758.8384 -358.2797 38.2872 3.9868 15.2202 -1.5516 3.7903 -2.5622 -2384.4338 -1982.8992 -201.0798 -5.3967 2.9242 -29.9019 0 -843.8853931 8.778E-9 1.671E-4 9.3485126,-6.7659006,-2.582612,8.8807667,0.0903164,-0.0841755 C01 [X(C16H16O3)] 0.9360012 -0.3291763 -0.0056154 @ 0.000207437 -0.000119432 -0.000005490 0.000174661 0.000533679 0.000034535 -0.000082111 0.000426102 0.000035652 0.000001220 0.000265504 -0.000002325 0.000037554 -0.000043273 0.000006346 -0.000541954 0.000218485 0.000008707 -0.000444504 0.000152442 0.000022483 0.000306681 -0.000090705 -0.000005735 0.000354315 -0.000177803 -0.000001002 0.000184410 -0.000044777 0.000003277 -0.000340421 0.000049256 0.000002258 0.000002994 -0.000013342 0.000040096 0.000002960 -0.000020718 -0.000046076 0.000008711 0.000006657 -0.000001654 0.000008079 0.000005765 -0.000000231 0.000366521 -0.000962862 -0.000096372 0.000055136 -0.000027717 0.000001683 -0.000309576 -0.000233150 -0.000008244 0.000147652 0.000086892 0.000002308 -0.000063771 -0.000003650 -0.000034713 -0.000051411 0.000002280 0.000035765 0.000079290 -0.000017432 0.000001496 -0.000066947 0.000071802 0.000001442 -0.000063613 -0.000035030 -0.000000849 0.000020973 -0.000000050 0.000000554 0.000008629 -0.000002550 -0.000032018 0.000008731 -0.000004275 0.000032442 -0.000007025 0.000008120 -0.000025342 -0.000007451 0.000006560 0.000026122 -0.000028876 0.000009202 0.000001474 0.000067713 -0.000018718 -0.000002559 0.000071248 -0.000016421 0.000005623 -0.000030368 -0.000037186 -0.000000340 -0.000038174 0.000011728 0.000061102 -0.000038716 0.000014614 -0.000060411 240.16939999999988 AuxInfo=1/0/N:19,18,17,14,15,12,13,10,11,8,9,4,5,7,6,16,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;;s6;s6;s7s8;s7s9;s5;s5;s12;s13;s2s3s7;s14s15;s2;s18;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000191414 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,17,14,15,12,13,10,11,8,9,4,5,7,6,16,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;;s6;s6;s7s8;s7s9;s5;s5;s12;s13;s2s3s7;s14s15;s2;s18;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10223.inp" -scrdir="/scratch/" chk=000191414-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 000191414 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 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 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| 0.000959 0.000167 0.038206 0.011309 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.661917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.1882794962 222 520 222 68 68 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 35 35 35 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,17,14,15,12,13,10,11,8,9,4,5,7,6,16,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;;s6;s6;s7s8;s7s9;s5;s5;s12;s13;s2s3s7;s14s15;s2;s18;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.384309 0.000000 6.517460 2.332952 0.000000 1.490730 7.473190 7.203680 0.000000 2.423172 8.774654 8.669974 1.509289 0.000000 1.397828 5.046304 5.129055 2.471619 3.730310 0.000000 4.227226 2.397559 2.441347 5.155272 6.530563 2.832941 0.000000 2.498279 4.855692 4.302881 2.904229 4.388326 1.421320 2.458179 0.000000 2.378561 4.184411 4.891282 3.747690 4.793347 1.421060 2.451700 2.463108 0.000000 3.755128 3.701833 2.895447 4.311227 5.788566 2.441681 1.416973 1.407862 2.823861 0.000000 3.677098 2.782416 3.720022 4.915076 6.097575 2.444971 1.423293 2.835614 1.401996 2.449601 0.000000 3.265580 9.488300 9.447616 2.540083 1.417203 4.546866 7.301360 5.241200 5.498824 6.607180 6.809801 0.000000 3.270175 9.494266 9.452312 2.540371 1.417161 4.551655 7.306705 5.244297 5.505264 6.610983 6.816246 2.443998 0.000000 4.493200 10.762526 10.822736 3.839643 2.456843 5.837830 8.626988 6.613197 6.681917 7.983779 8.037441 1.412437 2.824614 0.000000 4.496609 10.767862 10.826903 3.839880 2.456858 5.841629 8.631585 6.615710 6.687295 7.986989 8.042981 2.824630 1.412490 2.448217 0.000000 5.712584 1.403168 1.258493 6.601701 8.001793 4.317628 1.485411 3.797421 3.828097 2.491528 2.550903 8.761147 8.766555 10.097287 10.102052 0.000000 4.998947 11.351181 11.453031 4.348269 2.839044 6.390316 9.223252 7.205373 7.205840 8.593684 8.590750 2.448122 2.448121 1.414561 1.414522 10.707779 0.000000 7.861964 1.491781 2.734273 8.909084 10.239428 6.509198 3.768584 6.200705 5.675919 4.937045 4.273944 10.951055 10.956768 12.237871 12.243060 2.449210 12.838031 0.000000 8.594069 2.422491 4.227890 9.786213 11.013913 7.323142 4.809386 7.262921 6.267006 6.122256 4.916980 11.678715 11.684244 12.893308 12.898396 3.724729 13.464549 1.525689 0.000000 2.122396 7.491038 7.025431 1.108250 2.173993 2.741437 5.146978 2.831711 4.064912 4.176514 5.088835 2.699349 3.418959 4.090501 4.598146 6.530552 4.866412 8.882067 9.839184 0.000000 2.122419 7.492093 7.027478 1.108230 2.174151 2.742332 5.148582 2.833468 4.065517 4.178433 5.089874 3.420290 2.698250 4.599268 4.090007 6.532263 4.866812 8.883019 9.839079 1.804564 0.000000 2.795629 5.822076 4.948550 2.599165 4.096369 2.198130 3.441659 1.093426 3.462006 2.164938 3.928944 4.963798 4.964823 6.339827 6.340678 4.656193 6.928716 7.099270 8.243111 2.343443 2.345376 0.000000 2.552536 4.848603 5.865058 4.040630 4.781921 2.167156 3.453701 3.442806 1.094135 3.917634 2.183784 5.382994 5.390248 6.412799 6.418970 4.730324 6.875240 6.313916 6.682397 4.494828 4.494879 4.353647 0.000000 4.667407 4.041983 2.553574 4.982329 6.490032 3.441353 2.164559 2.179642 3.918804 1.095149 3.434417 7.308356 7.311277 8.703327 8.705837 2.664453 9.326455 5.037674 6.385644 4.720081 4.722240 2.501284 5.012694 0.000000 4.549308 2.420860 4.027732 5.881375 6.964482 3.440195 2.176217 3.928830 2.171521 3.436425 1.093287 7.622051 7.629172 8.781791 8.788053 2.770610 9.313035 3.830406 4.166306 6.094605 6.095462 5.022095 2.529274 4.329208 0.000000 3.351517 9.176170 9.091861 2.743746 2.177883 4.441296 7.024326 5.042408 5.373169 6.333483 6.596395 1.096771 3.437491 2.178386 3.921390 8.437480 3.441882 10.607588 11.356341 2.491628 3.747753 4.784569 5.336594 7.000501 7.409751 0.000000 3.359532 9.187190 9.100581 2.744260 2.177861 4.450065 7.034255 5.048174 5.384944 6.340581 6.608281 3.437510 1.096776 3.921379 2.178420 8.447513 3.441871 10.618129 11.366508 3.745880 2.489157 4.786494 5.349663 7.005960 7.422832 4.342679 0.000000 5.306133 11.404435 11.496379 4.716038 3.447804 6.598601 9.319495 7.369043 7.381675 8.705153 8.712650 2.177413 3.920175 1.095563 3.441680 10.768237 2.180138 12.866634 13.491666 4.792353 5.551275 7.105941 7.077338 9.415842 9.419729 2.507492 5.016940 0.000000 5.311231 11.413345 11.503298 4.716341 3.447796 6.604536 9.327012 7.373002 7.390297 8.710335 8.721697 3.920192 2.177439 3.441708 1.095564 10.776130 2.180137 12.875365 13.500272 5.549747 4.791359 7.107234 7.087257 9.419909 9.430076 5.016951 2.507487 4.348063 0.000000 6.056878 12.377053 12.534253 5.444101 3.934876 7.452871 10.284100 8.296877 8.211004 9.681914 9.605223 3.441418 3.441424 2.180701 2.180660 11.769458 1.095834 13.866894 14.449306 5.942126 5.942560 8.023148 7.811110 10.421715 10.286709 4.347452 4.347444 2.512211 2.512215 0.000000 8.211962 2.119204 2.673633 9.177487 10.543652 6.845309 4.079480 6.410818 6.124886 5.100881 4.748619 11.169893 11.369385 12.489634 12.668733 2.702538 13.188101 1.105362 2.200646 9.017079 9.195528 7.238812 6.825086 5.060025 4.423507 10.729816 11.095937 13.061876 13.364656 14.229421 0.000000 8.210517 2.119199 2.670356 9.175341 10.542124 6.843709 4.077867 6.408199 6.124344 5.098061 4.748366 11.362527 11.174347 12.662811 12.494004 2.700769 13.187473 1.105364 2.200614 9.191638 9.015811 7.235610 6.825202 5.056352 4.424539 11.084239 10.738990 13.355427 13.069978 14.229052 1.787527 0.000000 9.672365 3.394681 4.863657 10.836860 12.088375 8.382950 5.790440 8.248237 7.359052 7.046941 5.997158 12.755619 12.761022 13.981795 13.986804 4.583546 14.561171 2.165581 1.105321 10.862414 10.862316 9.195007 7.787654 7.201109 5.270027 12.414873 12.424801 14.574343 14.582848 15.549887 2.548579 2.548534 0.000000 8.451835 2.677659 4.654527 9.696237 10.864201 7.239113 4.908804 7.303535 6.110330 6.256964 4.829352 11.600747 11.416102 12.766677 12.598911 4.005727 13.233680 2.179139 1.103650 9.873311 9.707817 8.313704 6.427522 6.621664 3.995489 11.375721 11.038882 13.413525 13.128756 14.195252 3.114875 2.549792 1.791113 0.000000 8.453323 2.677773 4.656575 9.698370 10.865771 7.240721 4.910267 7.305960 6.110941 6.259404 4.829677 11.411890 11.607478 12.594702 12.772565 4.007064 13.234369 2.179251 1.103657 9.710846 9.875339 8.316630 6.427433 6.624631 3.994385 11.030155 11.387094 13.120835 13.422701 14.195679 2.549991 3.114935 1.791117 1.790567 0.000000 C16H16O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,17,14,15,12,13,10,11,8,9,4,5,7,6,16,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;;s6;s6;s7s8;s7s9;s5;s5;s12;s13;s2s3s7;s14s15;s2;s18;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4953829 0.1050649 0.1019583 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= 10731 NPrTT= 55062 LenC2= 8510 LenP2D= 27101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.77D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.571619159194 -843.561941844429 0.009677314764 -843.748971052490 -0.187029208060 -843.211980956618 0.536990095871 -843.842038712128 -0.630057755510 -843.882655128704 -0.040616416576 -843.885150548941 -0.002495420237 -843.885272570206 -0.000122021265 -843.885287586769 -0.000015016563 -843.885292746249 -0.000005159479 -843.885390213057 -0.000097466808 -843.885390554522 -0.000000341465 -843.885390430253 0.000000124269 -843.885390638702 -0.000000208449 -843.885390654352 -0.000000015650 -843.885390654770 -0.000000000418 -843.885390654840 -0.000000000070 -843.885390654885 -0.000000000045 -843.885390655 18 8.396757274901e+02 -4.453704540638e+03 1.526955142997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923051. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 5.87D+02 1.74D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.73D+02 2.82D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 4.94D-01 6.11D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.91D-04 1.92D-03. 76 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 4.98D-08 2.17D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.31D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.01D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.656 -15.459 145.717 -0.117 -0.098 127.109 482.514 -57.333 299.715 -0.351 -0.242 237.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2078.600S 2017-10-20T07:13:24.000+02:00 -18.80020 -18.79520 -18.74750 -10.01807 -9.97543 -9.96666 -9.95063 -9.92587 -9.91868 -9.91666 -9.91646 -9.91642 -9.91607 -9.91570 -9.91565 -9.91464 -9.91453 -9.90950 -9.89237 -0.99459 -0.97473 -0.91690 -0.79082 -0.78266 -0.72122 -0.70403 -0.68644 -0.68406 -0.67907 -0.63453 -0.58902 -0.56342 -0.55667 -0.54746 -0.53312 -0.50582 -0.48822 -0.47261 -0.46282 -0.43801 -0.42937 -0.42869 -0.41407 -0.40362 -0.39034 -0.39012 -0.38329 -0.38179 -0.37620 -0.37227 -0.36505 -0.34786 -0.34006 -0.33963 -0.33035 -0.32490 -0.31608 -0.31245 -0.30846 -0.29433 -0.28521 -0.27995 -0.24765 -0.23552 -0.23497 -0.23495 -0.21868 -0.20273 -0.07418 -0.05585 -0.04660 -0.04395 0.01461 0.04966 0.06209 0.08088 0.08183 0.09293 0.09878 0.10967 0.11056 0.11059 0.12356 0.13094 0.13649 0.14373 0.15045 0.15149 0.15480 0.15742 0.16686 0.16749 0.17287 0.17968 0.19025 0.19318 0.20437 0.20660 0.21141 0.22188 0.22686 0.24677 0.24697 0.25393 0.26232 0.26972 0.27318 0.27550 0.27917 0.28478 0.29144 0.29501 0.30013 0.30677 0.31794 0.32354 0.32777 0.32784 0.33329 0.34929 0.34949 0.35524 0.35960 0.36519 0.36646 0.37063 0.37700 0.38487 0.39439 0.39552 0.40122 0.40368 0.41284 0.41585 0.42404 0.42956 0.43218 0.44306 0.45545 0.45990 0.46489 0.47703 0.49307 0.49463 0.50384 0.52036 0.53961 0.54528 0.59441 0.60227 0.61376 0.61611 0.62193 0.63687 0.65418 0.65503 0.68165 0.70654 0.72243 0.72674 0.74625 0.76783 0.78589 0.83425 0.83654 0.84665 0.85004 0.86721 0.87123 0.88644 0.90237 0.91560 0.91870 0.93861 0.94854 0.96819 0.98218 0.99365 1.01549 1.02251 1.04605 1.06107 1.06771 1.08320 1.08342 1.09116 1.09541 1.11947 1.15543 1.15837 1.19630 1.23091 1.24326 1.27172 1.28574 1.29313 1.34375 1.36996 1.46562 1.49293 1.67938 1.76249 1.79466 22.26516 22.32122 22.48329 22.49855 22.51048 22.54336 22.56485 22.57493 22.59665 22.62061 22.65374 22.65791 22.66254 22.72005 22.76925 22.77853 41.52482 41.55565 41.56672 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 O O O C C C 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 -0.252780 -0.291819 -0.266629 -0.465127 0.477821 0.351415 0.219936 -0.335568 -0.358524 -0.359369 -0.315394 -0.386554 -0.387482 -0.226441 -0.226412 0.183189 -0.229619 -0.220244 -0.675693 0.216692 0.216767 0.253686 0.254969 0.267628 0.270921 0.234911 0.234837 0.229575 0.229585 0.231652 0.227598 0.227654 0.210867 0.228983 0.228968 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 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.252780 -0.291819 -0.266629 -0.031667 0.477821 0.351415 0.219936 -0.081882 -0.103555 -0.091740 -0.044472 -0.151643 -0.152645 0.003134 0.003173 0.183189 0.002032 0.235008 -0.006875 0.00000 9.33007021e-01 -3.37704978e-01 -1.57643319e-03 3.10655803e+02 -1.54586060e+01 1.45716724e+02 -1.17485387e-01 -9.79281700e-02 1.27109475e+02 -5.3093 -4.7101 -0.0008 0.0004 0.0007 2.8763 11.0642 23.1679 34.0926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0506 22.9822 34.0240 43.3932 65.3897 88.4295 91.7626 106.3326 136.5433 153.7810 215.5542 244.0577 250.8033 303.3716 324.3581 342.3120 359.2667 402.2839 403.9546 417.3895 488.4572 506.3350 509.8243 560.7944 617.6180 627.0758 638.5639 676.8201 702.0525 747.7294 753.0474 778.9962 799.1459 804.5467 825.6946 843.4782 851.5819 851.6869 853.1446 917.4426 938.9151 971.0315 976.9106 979.2891 986.8858 991.0458 998.6103 998.7640 1023.4305 1026.8898 1062.3036 1090.5343 1111.6223 1117.1462 1135.9718 1169.1048 1173.8900 1187.7822 1194.4374 1220.5281 1228.4767 1247.5302 1250.2135 1300.1621 1326.4376 1354.4484 1359.3949 1378.8240 1387.8093 1398.2182 1428.4319 1441.8138 1462.0956 1474.5828 1477.2285 1486.5449 1487.4230 1495.6982 1570.7011 1597.8512 1613.0721 1618.2218 1621.5190 2967.1305 2994.0898 3007.4311 3029.5912 3064.5866 3091.2732 3104.7872 3122.9332 3124.7983 3136.7863 3149.2938 3150.0800 3158.3900 3165.7634 3170.8530 3181.6280 3.7625 5.5773 3.0852 4.9401 2.7994 6.0232 4.4142 3.2069 5.9022 3.5753 4.9750 1.2770 4.9211 4.9195 4.6168 2.4644 5.5164 2.7915 4.6782 2.9929 4.7465 2.9559 3.7693 6.1279 6.3401 7.1087 6.1147 4.1934 1.8150 2.3087 4.5441 4.0763 1.1006 5.1078 1.2962 3.4734 3.9736 1.6321 1.2727 2.7148 2.4685 1.4972 1.3937 1.4196 1.3562 5.9081 1.9136 1.8527 2.2951 2.1754 5.2298 1.5051 2.1955 1.3114 1.4682 1.2962 1.0542 1.1145 1.0869 2.7887 2.6506 1.1336 3.1631 1.2999 1.2703 1.4301 1.4519 4.2726 8.4895 1.2726 4.3270 2.1891 1.0408 1.0596 1.1618 1.5606 1.4465 2.3317 7.7906 6.1277 9.1542 6.2093 7.3272 1.0558 1.0356 1.0581 1.1078 1.1064 1.0986 1.1025 1.0854 1.0884 1.0920 1.0882 1.0963 1.0886 1.1017 1.0955 1.0969 0.0001 0.0017 0.0021 0.0055 0.0071 0.0278 0.0219 0.0214 0.0648 0.0498 0.1362 0.0448 0.1824 0.2668 0.2862 0.1701 0.4195 0.2662 0.4498 0.3072 0.6672 0.4465 0.5772 1.1355 1.4249 1.6470 1.4691 1.1318 0.5271 0.7605 1.5182 1.4574 0.4141 1.9480 0.5207 1.4560 1.6978 0.6975 0.5458 1.3463 1.2821 0.8317 0.7836 0.8021 0.7782 3.4189 1.1243 1.0889 1.4164 1.3516 3.4772 1.0546 1.5984 0.9643 1.1163 1.0438 0.8559 0.9264 0.9136 2.4476 2.3568 1.0394 2.9130 1.2946 1.3169 1.5457 1.5808 4.7859 9.6337 1.4658 5.2018 2.6813 1.3109 1.3575 1.4938 2.0318 1.8856 3.0733 11.3242 9.2177 14.0338 9.5801 11.3509 5.4767 5.4698 5.6387 5.9905 6.1224 6.1856 6.2616 6.2368 6.2618 6.3306 6.3589 6.4097 6.3980 6.5052 6.4894 6.5423 0.0959 0.0553 0.7842 0.2922 1.9111 0.1230 0.5029 0.0010 2.4671 8.0888 2.2168 1.2454 3.3048 0.0017 8.8517 1.0995 6.8371 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