Gaussian 09 GINC-KIMIK2070 CBGUSER 000119104 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1366999999999 0 1 AuxInfo=1/0/N:14,17,15,12,7,8,10,11,16,13,6,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OOO1O1CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2;s7s9;s8s9;s5;s1s3;s12;s13;s2s4;s16;s5;s7;s8;s10;s11;s12;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15687.inp" -scrdir="/scratch/" chk=000119104.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000119104 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 16 16 16 16 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 15.9949146 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 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 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 15 16 17 17 17 5 13 9 16 13 16 6 12 18 7 8 10 19 11 20 10 11 21 22 14 23 15 24 25 26 27 28 17 29 30 31 1.4361 1.3613 1.3611 1.4046 1.2236 1.2239 1.4911 1.5118 1.0994 1.3948 1.3949 1.3949 1.0868 1.395 1.0867 1.395 1.395 1.0866 1.0866 1.338 1.0877 1.4987 1.0845 1.0843 1.0928 1.0929 1.0938 1.5 1.0927 1.0936 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 1 1 1 6 6 12 5 5 7 6 6 10 6 6 11 2 2 10 7 7 9 8 8 9 5 5 14 1 1 3 12 12 24 13 13 13 26 26 27 2 2 4 16 16 16 29 29 30 1 2 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 13 16 6 12 18 12 18 18 7 8 8 10 19 19 11 20 20 10 11 11 9 21 21 9 22 22 14 23 23 3 15 15 24 25 25 26 27 28 27 28 28 4 17 17 29 30 31 30 31 31 115.2633 114.1134 110.416 108.0116 106.6606 113.0234 109.6089 108.9041 119.9938 120.0004 120.0058 119.9964 120.7599 119.2437 120.0047 121.5648 118.4205 119.9806 120.0199 119.9995 120.0053 119.6201 120.3746 119.9884 119.6402 120.3708 124.1211 117.5602 118.3076 126.5992 109.3439 124.0569 120.4189 121.5604 118.0208 109.8597 109.8097 109.3436 110.6683 108.5704 108.5548 125.7532 110.0342 124.2125 109.7262 109.3813 109.7246 108.6436 110.6659 108.6701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 16 16 9 9 1 1 12 12 18 18 1 1 6 6 18 18 5 5 8 8 5 5 7 7 6 6 19 19 6 6 20 20 2 2 11 11 2 2 10 10 5 5 23 23 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 5 5 5 13 13 9 9 16 16 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 6 12 18 3 15 10 11 4 17 7 8 7 8 7 8 14 23 14 23 14 23 10 19 10 19 11 20 11 20 9 21 9 21 9 22 9 22 7 21 7 21 8 22 8 22 24 25 24 25 26 27 28 26 27 28 29 30 31 29 30 31 -59.9989 175.9557 59.0249 -0.0004 179.9773 -90.0103 89.9843 -0.1068 -180.0 145.7491 -34.2473 -93.142 86.8616 28.5325 -151.4639 -114.1933 64.5697 123.3455 -57.8915 1.275 -179.962 -179.9892 0.0897 0.0072 -179.9139 179.9932 -1.174 -0.0032 178.8296 -0.0064 -179.9526 179.9159 -0.0303 -0.0016 179.7222 -178.8708 0.8529 179.9962 -0.058 0.0016 179.9474 -179.9922 0.2861 0.0024 -179.7193 179.3932 -0.6435 0.6388 -179.3979 60.869 -61.0682 179.9249 -119.1526 118.9102 -0.0967 -60.597 -179.6849 61.1958 119.5078 0.4199 -118.6994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7582 LenP2D= 24874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.02D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00145 0.00217 0.00229 0.00378 0.00784 0.01652 0.01693 0.01874 0.02128 0.02141 0.02161 0.02176 0.02187 0.02233 0.02276 0.02442 0.02629 0.02954 0.03068 0.04390 0.05578 0.05908 0.07102 0.07286 0.07338 0.07358 0.07541 0.09094 0.14950 0.15588 0.15818 0.15865 0.15998 0.16006 0.16022 0.16073 0.16155 0.16222 0.16331 0.16475 0.16669 0.18001 0.19814 0.20829 0.21975 0.22280 0.23083 0.24006 0.24846 0.25333 0.25545 0.26000 0.27539 0.29306 0.31811 0.32274 0.32924 0.33832 0.34237 0.34386 0.34443 0.34462 0.34493 0.34564 0.34801 0.35139 0.35169 0.35210 0.35367 0.35464 0.35562 0.36702 0.37094 0.39427 0.42170 0.43597 0.44452 0.46112 0.46682 0.47049 0.47723 0.51320 0.57760 0.87338 0.93331 0.98521 RFO step: Lambda=-1.97801482D-08. 1 2 0.00074971 0.00000054 0.00000050 0.00000003 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 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 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 2.87335 2.65011 2.70201 2.67033 2.36544 2.35697 2.87512 2.85339 2.08714 2.67632 2.67748 2.66070 2.06996 2.66704 2.07050 2.66935 2.67588 2.06708 2.05973 2.56017 2.07566 2.86017 2.06997 2.07319 2.08152 2.08890 2.07875 2.85811 2.08561 2.07725 2.08588 2.02467 2.18834 1.89883 1.84029 1.87533 1.98728 1.91952 1.93738 2.09652 2.11312 2.07353 2.10512 2.09047 2.08750 2.12205 2.08936 2.07154 1.97359 2.19555 2.11404 2.08634 2.12027 2.07653 2.06522 2.11301 2.10496 2.15480 2.02898 2.09924 2.15417 1.92487 2.20408 2.12055 2.12484 2.03779 1.93475 1.90721 1.91428 1.88002 1.93003 1.89675 2.17850 1.89700 2.20768 1.92279 1.91196 1.92204 1.91797 1.87200 1.91678 -1.54909 2.59602 0.52844 -0.04964 3.07989 -3.12577 0.01132 -0.00234 3.14011 2.12737 -1.02143 -2.10919 1.02520 0.07772 -3.07108 -2.06875 1.09193 2.13421 -0.98829 -0.04317 3.11751 3.12505 -0.03189 -0.00949 3.11675 -3.13182 0.03335 0.00266 -3.11536 0.00693 3.13858 -3.11934 0.01231 0.00656 -3.13444 3.12481 -0.01619 3.13994 0.00804 0.00262 -3.12928 3.13720 -0.00498 -0.00923 3.13177 -3.11856 0.01906 0.00321 3.14083 0.66935 -1.40005 2.80558 -2.48472 1.72906 -0.34849 -1.02098 -3.13283 1.04046 2.12149 0.00964 -2.10026 0.00004 -0.00002 0.00000 0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00015 -0.00010 0.00002 0.00006 0.00007 0.00000 0.00002 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00005 0.00002 0.00000 0.00001 -0.00012 0.00014 -0.00002 0.00003 -0.00003 -0.00001 -0.00003 0.00007 -0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00005 0.00000 -0.00003 0.00007 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00003 0.00003 -0.00006 0.00050 0.00047 0.00048 -0.00008 -0.00001 -0.00078 -0.00079 0.00054 0.00050 0.00027 0.00033 0.00030 0.00036 0.00033 0.00039 -0.00003 0.00013 -0.00006 0.00010 -0.00009 0.00007 -0.00008 -0.00009 -0.00014 -0.00015 0.00005 0.00006 0.00011 0.00013 0.00005 0.00005 0.00007 0.00006 0.00001 0.00003 -0.00001 0.00001 0.00005 0.00006 0.00007 0.00007 -0.00008 -0.00010 -0.00010 -0.00012 0.00018 0.00014 0.00002 -0.00003 0.00102 0.00103 0.00095 0.00109 0.00110 0.00102 0.00094 0.00088 0.00098 0.00090 0.00084 0.00093 0.00007 -0.00001 0.00001 0.00006 0.00002 -0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00005 -0.00001 -0.00003 0.00003 0.00003 0.00005 -0.00005 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00005 0.00004 -0.00005 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00015 -0.00012 -0.00044 -0.00049 0.00005 -0.00007 -0.00006 -0.00013 -0.00013 -0.00019 -0.00009 -0.00015 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00008 -0.00009 -0.00001 -0.00002 0.00006 0.00012 -0.00001 0.00005 0.00001 0.00003 0.00003 0.00004 0.00003 0.00000 -0.00004 -0.00006 -0.00004 -0.00006 0.00000 -0.00001 0.00003 0.00006 -0.00002 0.00000 -0.00008 -0.00007 -0.00007 -0.00006 0.00055 0.00057 0.00053 0.00058 0.00060 0.00056 0.00030 0.00029 0.00030 0.00018 0.00018 0.00019 0.00021 -0.00011 0.00003 0.00012 0.00010 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00006 0.00004 -0.00004 -0.00006 -0.00001 0.00003 0.00003 -0.00007 0.00009 -0.00002 0.00002 -0.00005 0.00003 -0.00002 0.00007 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00009 0.00005 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00001 -0.00002 -0.00005 0.00009 0.00001 -0.00005 0.00004 0.00002 -0.00001 -0.00001 0.00005 0.00003 -0.00008 0.00046 0.00047 0.00049 -0.00023 -0.00014 -0.00123 -0.00129 0.00059 0.00044 0.00020 0.00020 0.00017 0.00017 0.00024 0.00023 -0.00003 0.00011 -0.00005 0.00010 -0.00011 0.00003 -0.00015 -0.00018 -0.00015 -0.00017 0.00010 0.00018 0.00010 0.00018 0.00007 0.00008 0.00009 0.00010 0.00004 0.00003 -0.00004 -0.00005 0.00001 0.00000 0.00007 0.00006 -0.00005 -0.00005 -0.00012 -0.00011 0.00010 0.00006 -0.00004 -0.00008 0.00158 0.00160 0.00148 0.00168 0.00170 0.00158 0.00124 0.00117 0.00128 0.00108 0.00102 0.00112 2.87356 2.65000 2.70204 2.67045 2.36554 2.35695 2.87512 2.85336 2.08713 2.67634 2.67747 2.66070 2.06996 2.66705 2.07050 2.66933 2.67588 2.06709 2.05973 2.56018 2.07565 2.86022 2.06997 2.07319 2.08154 2.08889 2.07875 2.85809 2.08559 2.07726 2.08590 2.02466 2.18828 1.89886 1.84025 1.87527 1.98727 1.91955 1.93741 2.09645 2.11320 2.07351 2.10514 2.09042 2.08753 2.12203 2.08943 2.07149 1.97359 2.19557 2.11402 2.08634 2.12027 2.07653 2.06526 2.11291 2.10501 2.15482 2.02900 2.09920 2.15417 1.92486 2.20409 2.12054 2.12484 2.03780 1.93471 1.90725 1.91426 1.88000 1.92998 1.89683 2.17851 1.89695 2.20773 1.92280 1.91195 1.92203 1.91802 1.87203 1.91671 -1.54863 2.59649 0.52892 -0.04988 3.07976 -3.12699 0.01003 -0.00175 3.14055 2.12757 -1.02124 -2.10901 1.02536 0.07796 -3.07085 -2.06878 1.09204 2.13417 -0.98820 -0.04328 3.11754 3.12490 -0.03207 -0.00964 3.11657 -3.13172 0.03353 0.00275 -3.11518 0.00700 3.13866 -3.11925 0.01241 0.00660 -3.13441 3.12476 -0.01624 3.13996 0.00805 0.00269 -3.12922 3.13715 -0.00503 -0.00935 3.13166 -3.11846 0.01912 0.00317 3.14074 0.67093 -1.39845 2.80706 -2.48305 1.73076 -0.34692 -1.01974 -3.13165 1.04173 2.12257 0.01065 -2.09914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.003652 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.667981e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 15 16 17 17 17 5 13 9 16 13 16 6 12 18 7 8 10 19 11 20 10 11 21 22 14 23 15 24 25 26 27 28 17 29 30 31 1.5205 1.4024 1.4298 1.4131 1.2517 1.2473 1.5215 1.51 1.1045 1.4162 1.4169 1.408 1.0954 1.4113 1.0957 1.4126 1.416 1.0939 1.09 1.3548 1.0984 1.5135 1.0954 1.0971 1.1015 1.1054 1.1 1.5124 1.1037 1.0992 1.1038 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 1 1 1 6 6 12 5 5 7 6 6 10 6 6 11 2 2 10 7 7 9 8 8 9 5 5 14 1 1 3 12 12 24 13 13 13 26 26 27 2 2 4 16 16 16 29 29 30 1 2 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 13 16 6 12 18 12 18 18 7 8 8 10 19 19 11 20 20 10 11 11 9 21 21 9 22 22 14 23 23 3 15 15 24 25 25 26 27 28 27 28 28 4 17 17 29 30 31 30 31 31 116.0052 125.3828 108.7947 105.441 107.4488 113.8629 109.9803 111.0035 120.1217 121.0727 118.8043 120.6145 119.7749 119.6048 121.5848 119.7115 118.6902 113.0782 125.7955 121.1257 119.5387 121.4824 118.9765 118.3286 121.0664 120.605 123.4611 116.252 120.2778 123.4249 110.2868 126.2842 121.4988 121.7443 116.7566 110.8533 109.2749 109.6799 107.7173 110.5827 108.6756 124.819 108.6901 126.491 110.1675 109.5472 110.125 109.8917 107.2577 109.8236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 5 5 16 16 9 9 1 1 12 12 18 18 1 1 6 6 18 18 5 5 8 8 5 5 7 7 6 6 19 19 6 6 20 20 2 2 11 11 2 2 10 10 5 5 23 23 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 5 5 5 13 13 9 9 16 16 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 6 12 18 3 15 10 11 4 17 7 8 7 8 7 8 14 23 14 23 14 23 10 19 10 19 11 20 11 20 9 21 9 21 9 22 9 22 7 21 7 21 8 22 8 22 24 25 24 25 26 27 28 26 27 28 29 30 31 29 30 -88.7564 148.7408 30.2772 -2.8444 176.4647 -179.0933 0.6485 -0.1339 179.915 121.8893 -58.5238 -120.8475 58.7394 4.453 -175.9602 -118.5308 62.5627 122.2814 -56.6251 -2.4735 178.62 179.0522 -1.8273 -0.544 178.5765 -179.4401 1.9109 0.1521 -178.4969 0.397 179.8274 -178.725 0.7054 0.3759 -179.5903 179.0383 -0.9278 179.9055 0.4608 0.1501 -179.2946 179.7484 -0.2854 -0.5291 179.4372 -178.6804 1.0918 0.184 179.9562 38.351 -80.2171 160.748 -142.3642 99.0676 -19.9673 -58.4977 -179.4977 59.6137 121.5523 0.5523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:14,17,15,12,7,8,10,11,16,13,6,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OOO1O1CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2;s7s9;s8s9;s5;s1s3;s12;s13;s2s4;s16;s5;s7;s8;s10;s11;s12;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.288666 0.000000 2.310119 5.717682 0.000000 6.401097 2.340895 5.039758 0.000000 1.436111 5.641934 2.722184 6.070466 0.000000 2.404075 4.150883 2.811277 4.729849 1.491051 0.000000 3.631903 3.658549 3.449396 4.311582 2.499596 1.394789 0.000000 2.795712 3.658856 3.215535 4.310453 2.499754 1.394877 2.415991 0.000000 4.967587 1.361080 4.557058 2.687360 4.280854 2.789803 2.416149 2.416072 0.000000 4.758036 2.386629 4.281275 3.318779 3.781374 2.415891 1.394894 2.789719 1.394961 0.000000 4.155185 2.387123 4.095405 3.317390 3.781676 2.416176 2.790001 1.395016 1.394986 2.416158 0.000000 2.385489 6.386750 4.203336 7.229387 1.511785 2.504388 3.362365 3.307297 5.066991 4.583282 4.543189 0.000000 1.361279 6.232548 1.223648 5.846079 2.363082 2.860998 3.891145 3.103721 4.999374 4.852274 4.247132 3.645062 0.000000 3.414160 7.381372 5.094360 8.261068 2.518921 3.588571 4.114602 4.572471 6.086451 5.386394 5.743917 1.337979 4.610473 0.000000 2.334654 7.307830 2.407756 6.752099 3.669230 4.222525 5.341324 4.145399 6.159616 6.211651 5.219248 4.702770 1.498670 5.649012 0.000000 6.828324 1.404616 5.805428 1.223895 6.346493 4.895504 4.395602 4.395800 2.321118 3.167274 3.167578 7.312863 6.491417 8.333102 7.462166 0.000000 8.298445 2.380430 7.287331 2.410867 7.800916 6.330912 5.774733 5.775144 3.626835 4.459127 4.459638 8.690694 7.970900 9.692149 8.887875 1.499979 0.000000 2.043632 6.099298 2.649954 6.314981 1.099404 2.128894 2.621687 3.357160 4.763700 3.994124 4.511350 2.138025 2.594175 2.619487 3.964485 6.693484 8.160087 0.000000 3.989867 4.530250 3.779187 5.069093 2.719599 2.162651 1.086785 3.405912 3.395853 2.146623 3.876717 3.459252 4.280505 3.870075 5.777192 5.203112 6.533433 2.430138 0.000000 2.534894 4.522272 3.413006 5.068051 2.733882 2.171086 3.410990 1.086721 3.389947 3.876029 2.137773 3.369504 2.937154 4.705170 3.644435 5.198905 6.527109 3.724466 4.319821 0.000000 5.708896 2.635636 5.062740 3.509589 4.648692 3.398036 2.150517 3.876313 2.158600 1.086612 3.403382 5.393975 5.757537 6.026559 7.149025 3.266226 4.348782 4.684297 2.462873 4.962627 0.000000 4.798242 2.636371 4.783002 3.509691 4.649180 3.398433 3.876606 2.150855 2.158596 3.403364 1.086628 5.332275 4.832536 6.587611 5.560207 3.268152 4.350652 5.457630 4.963333 2.449690 4.305268 0.000000 2.776925 6.355754 4.771435 7.401344 2.233907 2.856056 3.855590 3.222057 5.101594 4.878530 4.395117 1.087734 4.083095 2.086537 4.958243 7.372387 8.686168 3.104911 4.175205 3.070814 5.762111 5.019896 0.000000 4.293284 8.053951 6.127565 9.126216 3.501809 4.469324 4.986593 5.316825 6.808017 6.168722 6.438738 2.106123 5.562923 1.084516 6.493802 9.102046 10.407432 3.700864 4.766188 5.368908 6.782876 7.214734 2.403025 0.000000 3.706257 7.707604 5.019421 8.394128 2.772983 3.894668 4.192365 5.072239 6.411334 5.526659 6.220764 2.117698 4.703241 1.084327 5.807721 8.559002 9.941016 2.415103 3.694581 5.320061 6.046464 7.147016 3.066450 1.859263 0.000000 2.609036 8.245067 3.102943 7.766188 3.966490 4.832390 5.954906 4.933565 7.039082 6.968394 6.118766 4.792012 2.133777 5.546353 1.092813 8.464089 9.909801 4.140949 6.249861 4.404092 7.884551 6.509525 5.103726 6.329903 5.644980 0.000000 2.609884 7.176208 3.101214 6.781126 3.966616 4.358445 5.600839 3.955290 6.086146 6.355420 4.966603 4.830866 2.133243 5.908191 1.092939 7.389038 8.757741 4.515644 6.190834 3.220956 7.364046 5.121328 4.843272 6.653420 6.251635 1.797743 0.000000 3.272778 7.524862 2.546310 6.626543 4.479343 4.851546 5.819909 4.735228 6.478908 6.564288 5.625154 5.656039 2.128016 6.587378 1.093833 7.474106 8.860016 4.640883 6.251346 4.339224 7.438686 5.913109 5.963013 7.482848 6.650756 1.775409 1.775338 0.000000 8.778337 2.643699 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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 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 O 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 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 1.13232 0.85930 0.94598 0.89669 1.23827 0.98969 1.22952 0.41995 0.11790 0.40825 1.13228 0.85935 0.94486 0.89336 1.04749 1.16541 1.25735 0.18198 0.34399 0.44136 1.13250 0.85916 0.97611 0.84835 1.03684 1.31552 1.04202 0.28993 0.42502 0.27708 1.13252 0.85914 0.97958 0.84457 1.28938 1.08054 1.01671 0.37662 0.27577 0.33019 1.17431 0.81391 0.74255 0.64850 0.90734 0.76807 0.93532 0.09380 0.03265 0.14354 1.17432 0.81392 0.75871 0.35709 0.90131 0.82079 0.90081 -0.16725 0.12897 -0.19946 1.17434 0.81402 0.75183 0.54933 0.92444 0.80906 0.90334 0.10065 0.21127 0.17570 1.17432 0.81401 0.74984 0.53089 0.92981 0.81080 0.90303 0.07507 0.21780 0.13750 1.17431 0.81397 0.77264 0.29403 0.76926 0.87412 0.94153 -0.08558 0.12454 -0.06228 1.17434 0.81403 0.75309 0.52759 0.93645 0.81130 0.89196 0.09298 0.21731 0.12733 1.17434 0.81402 0.75206 0.53269 0.93126 0.80464 0.90335 0.06545 0.20769 0.17134 1.17445 0.81400 0.76342 0.43283 0.81231 0.85218 0.92860 0.12670 0.07788 0.09212 1.17456 0.81394 0.81219 0.19273 0.80102 0.85994 0.81478 0.09593 0.04431 0.11209 1.17444 0.81421 0.75976 0.57876 0.81224 0.87653 0.93527 0.21259 0.20436 0.21633 1.17413 0.81429 0.72822 0.70276 0.93469 0.89854 0.93129 0.20442 0.17238 0.20817 1.17465 0.81403 0.81249 0.22347 0.91041 0.78877 0.74607 0.07408 0.09746 0.13588 1.17413 0.81430 0.72884 0.70401 0.86131 0.95711 0.94551 0.13915 0.21755 0.21210 0.51652 0.24763 0.51936 0.24457 0.51886 0.22379 0.51666 0.24050 0.51702 0.24061 0.51864 0.23041 0.51678 0.25598 0.51797 0.25506 0.50814 0.24632 0.50845 0.24923 0.50812 0.24563 0.50740 0.24440 0.50788 0.24246 0.50739 0.24472 -0.5368 1.8706 1.6965 2.5817 -80.9183 -99.3816 -95.0411 2.4166 2.4083 -10.0820 10.8620 -7.6012 -3.2608 2.4166 2.4083 -10.0820 85.9417 -6.7535 2.4976 -36.9555 6.3710 -5.1743 1.5584 10.6794 7.3529 -8.5909 -4371.1838 -1326.4272 -394.2848 -13.8294 59.1339 28.3963 7.9093 7.2342 -3.8313 -967.8205 -861.9460 -294.3781 -35.6763 -20.8663 -13.3972 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 0 220.1366999999999 AuxInfo=1/0/N:14,17,15,12,7,8,10,11,16,13,6,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OOO1O1CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2;s7s9;s8s9;s5;s1s3;s12;s13;s2s4;s16;s5;s7;s8;s10;s11;s12;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453929 0.000000 2.338253 6.809264 0.000000 7.164034 2.359052 8.062280 0.000000 1.520511 5.769358 2.777908 6.766317 0.000000 2.473340 4.249075 3.391933 5.338428 1.521450 0.000000 3.584022 3.683406 3.651779 5.346995 2.546221 1.416247 0.000000 3.040127 3.782627 4.414419 4.275487 2.558810 1.416860 2.438628 0.000000 5.056381 1.429844 5.562692 2.956579 4.347030 2.825655 2.436962 2.427681 0.000000 4.752808 2.371327 4.802488 4.336132 3.844527 2.453395 1.407982 2.816127 1.412557 0.000000 4.360695 2.533379 5.415125 2.903208 3.863716 2.468613 2.838702 1.411336 1.416017 2.463392 0.000000 2.411318 6.538939 4.115953 7.275168 1.509950 2.540376 3.636613 3.136939 5.141214 4.817855 4.460876 0.000000 1.402378 6.878031 1.251738 7.783764 2.479611 3.236962 3.948928 3.964123 5.563557 5.084405 5.101008 3.644395 0.000000 3.477490 7.509388 4.792191 8.392939 2.524128 3.625483 4.435237 4.382925 6.154485 5.658090 5.628012 1.354784 4.515254 0.000000 2.393602 7.794784 2.469820 8.395881 3.805726 4.477085 5.284708 4.870378 6.550188 6.276350 5.930722 4.752426 1.513539 5.662337 0.000000 7.319147 1.413079 7.901378 1.247255 6.772528 5.266870 4.945557 4.479584 2.526086 3.722886 3.076318 7.418363 7.818307 8.458217 8.571445 0.000000 8.704229 2.377816 9.068628 2.467145 8.107352 6.586858 6.053911 5.929544 3.765790 4.704808 4.545483 8.797466 9.106412 9.773043 9.875536 1.512444 0.000000 2.130474 6.203020 2.370857 7.493954 1.104467 2.164030 2.617730 3.461321 4.834563 4.023709 4.631912 2.166859 2.547347 2.655069 4.023091 7.344287 8.578690 0.000000 3.839817 4.540518 3.374201 6.376659 2.748335 2.178614 1.095376 3.433704 3.428764 2.169349 3.933909 3.877868 3.974592 4.412584 5.414154 5.876320 6.862593 2.354261 0.000000 2.883966 4.684523 4.724845 4.723727 2.767830 2.178717 3.433435 1.095662 3.417804 3.911639 2.162653 3.000961 3.999535 4.317875 4.669205 5.169416 6.667636 3.829606 4.342294 0.000000 5.672559 2.528515 5.375627 4.801149 4.732589 3.452862 2.188048 3.909702 2.165390 1.093854 3.443454 5.731556 5.848668 6.442301 7.062338 3.939094 4.592782 4.721357 2.520469 5.005116 0.000000 5.067684 2.815983 6.303133 2.224717 4.741160 3.458055 3.928633 2.183462 2.182811 3.450636 1.089960 5.176639 5.856561 6.374710 6.497770 2.821356 4.331431 5.600515 5.023784 2.499987 4.339576 0.000000 2.747896 6.508490 4.817842 6.884936 2.225668 2.866564 4.138536 2.936697 5.150382 5.127559 4.220117 1.098390 4.129441 2.131305 5.006565 7.202826 8.641702 3.128008 4.610921 2.472880 6.128404 4.734097 0.000000 4.363275 8.201663 5.845100 8.914598 3.525221 4.521206 5.372846 5.077590 6.887705 6.506703 6.274055 2.141501 5.479193 1.095380 6.510632 9.059585 10.382386 3.748445 5.412177 4.877822 7.300690 6.911407 2.480945 0.000000 3.801005 7.811047 4.566648 8.955471 2.783853 3.934265 4.460357 4.953709 6.478028 5.753371 6.157869 2.145466 4.556547 1.097085 5.810731 8.884832 10.125222 2.451643 4.167037 5.062373 6.402045 7.013504 3.117580 1.866946 0.000000 2.527293 8.409940 3.275077 8.823804 4.023379 4.884684 5.886821 5.161336 7.116428 6.933882 6.326402 4.639623 2.165877 5.492228 1.101493 9.117090 10.489961 4.364122 6.065167 4.742728 7.798665 6.809245 4.762074 6.204397 5.758028 0.000000 2.818548 7.329058 3.049415 7.743744 4.192070 4.516679 5.312978 4.643349 6.182589 6.098451 5.520414 5.199539 2.148782 6.272741 1.105398 7.979482 9.266140 4.573686 5.614117 4.430427 6.898936 5.965872 5.296790 7.111528 6.523250 1.782209 0.000000 3.315649 8.523304 2.648720 9.257472 4.606789 5.308571 5.935943 5.831920 7.326013 6.928943 6.840661 5.613075 2.149941 6.391978 1.100028 9.353605 10.588610 4.604030 5.909436 5.720037 7.607436 7.448956 5.980221 7.268604 6.388326 1.809779 1.791841 0.000000 8.820823 2.630287 8.917406 3.179227 8.292658 6.782319 6.119497 6.259705 4.005012 4.749578 4.932348 9.143914 9.054206 10.133945 9.790776 2.157897 1.103655 8.673681 6.837004 7.060398 4.485309 4.848797 9.080189 10.830961 10.401855 10.497367 9.158977 10.411141 0.000000 9.437066 3.328809 9.934551 2.622195 8.918153 7.409519 7.004078 6.605220 4.633184 5.695923 5.194889 9.540046 9.882675 10.554115 10.555326 2.146696 1.099231 9.466914 7.864222 7.224846 5.661850 4.769575 9.282924 11.110464 10.979040 11.123046 9.878764 11.298204 1.803306 0.000000 9.064060 2.638498 9.399624 3.172881 8.297224 6.790418 6.137400 6.259912 4.012680 4.768569 4.931460 8.910993 9.514820 9.769194 10.412865 2.157468 1.103801 8.698590 6.865263 7.060811 4.515752 4.841783 8.811684 10.340946 10.072392 11.021950 9.893830 11.127619 1.777427 1.802672 0.000000 0.8557223 0.2020686 0.1887692 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7435 LenP2D= 24128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.56D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.231427927223 -803.112392834860 0.119035092363 -803.449527990335 -0.337135155475 -803.535886102456 -0.086358112121 -803.624479963563 -0.088593861107 -803.628989767918 -0.004509804355 -803.629412935077 -0.000423167159 -803.629589625306 -0.000176690229 -803.629603631104 -0.000014005798 -803.629576325466 0.000027305638 -803.629575957759 0.000000367707 -803.629576614492 -0.000000656733 -803.629576659165 -0.000000044672 -803.629576688292 -0.000000029128 -803.629576691134 -0.000000002841 -803.629576691233 -0.000000000100 -803.629576691263 -0.000000000030 -803.629576691245 0.000000000018 -803.629576691 18 8.009827512217e+02 -4.220265607771e+03 1.444550408627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11177268e-01 7.35933846e-01 6.67439973e-01 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 8 8 8 8 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 -0.018568347 0.001809028 0.020675921 0.038072223 0.001825306 0.004513194 0.024228289 0.005852681 -0.032575923 -0.021639468 -0.018826480 -0.012115828 -0.006566021 0.026410262 -0.014361427 -0.000761348 0.002536367 -0.001118611 0.002503856 0.004671009 -0.003199513 0.004577490 0.001343870 0.010400589 -0.044309428 0.003978162 -0.001677592 0.002964339 0.006873826 -0.008532824 0.001501794 -0.003105451 0.009216710 0.003846152 -0.011227443 0.006388037 -0.017623198 -0.033803346 0.017885079 -0.004871521 0.006011925 -0.005397843 0.001598141 -0.008466593 -0.001929945 0.033774053 0.005291605 0.006256274 0.002181743 -0.003092937 -0.001699492 0.000433754 0.003313834 -0.006632104 -0.003661443 0.001161571 -0.004946202 -0.005295653 -0.002927300 0.002179195 0.005379399 0.001663624 -0.003261073 0.004724580 -0.002120863 0.004027576 0.004594093 -0.002308564 0.007423798 -0.003809661 0.006532038 0.001358620 -0.002848027 0.000462409 -0.008265096 -0.007241356 0.000473217 0.004014934 -0.003223225 0.000231906 0.007720032 0.001851637 -0.003342548 -0.001978526 0.003728810 0.007517971 0.001338008 0.001200775 -0.003636107 -0.001802136 0.003257567 0.004897021 0.006096166 0.044309428 0.011517672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.655192761531 -803.655210630848 -0.000017869317 -803.655210450696 0.000000180151 -803.655210709923 -0.000000259226 -803.655210724640 -0.000000014717 -803.655210733583 -0.000000008943 -803.655210733842 -0.000000000259 -803.655210733866 -0.000000000023 -803.655210733861 0.000000000005 -803.655210734 9 7.998412433908e+02 -4.127015365450e+03 1.398612956023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824564 -18.802348 -18.775217 -18.759444 -10.047196 -10.029503 -9.980502 -9.970189 -9.923910 -9.918561 -9.917662 -9.917137 -9.916985 -9.916190 -9.914313 -9.908109 -9.907315 -1.022895 -1.002387 -0.953395 -0.927030 -0.793848 -0.744106 -0.711456 -0.689620 -0.686864 -0.677468 -0.628339 -0.583468 -0.566712 -0.520114 -0.519858 -0.505576 -0.463016 -0.451287 -0.439585 -0.431116 -0.430608 -0.416755 -0.411596 -0.403498 -0.399589 -0.388792 -0.386323 -0.378403 -0.370135 -0.369669 -0.359846 -0.356648 -0.338907 -0.329819 -0.325726 -0.320842 -0.311574 -0.297256 -0.295076 -0.257847 -0.249263 -0.237718 -0.237421 -0.226091 -0.216632 -0.072196 -0.050251 -0.048429 -0.043645 -0.021406 0.052024 0.065076 0.090920 0.092439 0.100436 0.105534 0.111673 0.114861 0.120471 0.127295 0.135358 0.143535 0.150225 0.157945 0.160532 0.162926 0.165639 0.166989 0.176377 0.186273 0.188825 0.190626 0.215498 0.217653 0.229100 0.237438 0.241769 0.246146 0.255432 0.259582 0.264425 0.266813 0.274474 0.284223 0.289321 0.299261 0.308872 0.317030 0.322631 0.333699 0.338525 0.343578 0.349280 0.355676 0.366084 0.369825 0.378298 0.384554 0.389568 0.401154 0.412448 0.419951 0.427484 0.443032 0.445020 0.459998 0.480104 0.487060 0.496329 0.501991 0.513907 0.534037 0.550887 0.568098 0.571999 0.599795 0.613351 0.616933 0.633470 0.651710 0.661226 0.682828 0.693329 0.695444 0.720086 0.739317 0.762403 0.800884 0.805330 0.818842 0.851225 0.856012 0.863248 0.885191 0.901984 0.905074 0.911315 0.921431 0.943691 0.989913 0.997270 1.022981 1.043854 1.051383 1.067271 1.080838 1.083610 1.098124 1.102655 1.114288 1.152774 1.158368 1.193353 1.230640 1.245506 1.299082 1.317522 1.356853 1.404304 1.461835 1.636851 1.648495 1.699270 1.723661 22.282488 22.360712 22.369572 22.433651 22.523003 22.569138 22.601656 22.603471 22.608419 22.648930 22.682909 22.715091 22.774315 41.499697 41.509370 41.513052 41.524949 29.114970 29.115749 29.116825 29.117204 15.958623 15.958284 15.957378 15.957978 15.954592 15.955660 15.954484 15.954395 15.954339 15.954790 15.954077 15.956527 15.954958 2.514926 2.480533 2.810090 2.798712 1.553009 1.620899 1.622030 1.611277 1.541211 1.602665 1.686155 1.752922 1.491837 1.512247 1.629545 1.511269 1.249285 1.658584 1.521534 1.364753 1.644008 1.732129 1.223250 1.345022 1.884603 1.338089 1.261880 1.511714 1.266644 1.280999 1.332894 1.540839 1.335329 1.614888 1.730065 1.534059 2.013756 1.734098 1.975374 2.316272 1.326674 1.182860 2.432710 2.306501 1.631650 1.885981 1.711229 1.549374 2.230483 1.730223 2.234437 2.081591 1.383628 1.577573 1.373856 1.391742 1.475305 1.473991 1.201309 1.089003 1.063753 1.692313 1.354327 1.290667 1.691347 1.329432 1.422307 1.098801 1.425275 1.665351 1.653074 1.895370 1.055618 1.052317 1.445346 1.228444 1.299539 1.248943 1.282124 1.381650 1.345106 1.531257 1.515964 1.339602 1.447379 1.528821 1.455084 1.621011 1.404849 1.618770 1.699758 1.898774 1.854100 1.826577 1.822395 2.257905 1.811912 2.374988 1.561847 1.648255 1.933773 1.849743 1.775017 2.304914 2.233404 2.120429 1.765994 3.081073 2.497874 2.115825 2.178054 2.560251 2.402267 1.878663 2.094667 2.707356 3.125826 2.590721 2.639040 2.076892 2.345417 2.370254 2.677513 2.161781 2.445390 2.605780 2.396424 2.717584 2.440416 2.669759 2.902013 3.023189 2.891633 2.872152 2.813775 2.776132 2.788118 2.701360 2.879167 2.879072 2.998330 2.936327 2.538958 2.998105 2.703097 2.659721 2.675262 2.688208 2.959464 2.817925 2.786101 2.716380 2.595790 2.807369 2.820452 2.955409 2.827109 2.909868 2.957525 3.051992 5.004888 5.101703 5.360728 5.086003 57.408154 57.404694 57.405817 57.395450 57.408159 57.407894 57.388581 57.399661 57.389952 57.382633 57.400861 57.399132 57.383999 105.850222 105.848636 105.842201 105.845044 7.998412433908D+02 PT9222.900S 2017-08-22T18:13:43.000+02:00 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 O O O O 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 -0.237848 -0.267444 -0.202519 -0.185010 -0.259991 0.510795 -0.413977 -0.343063 0.383455 -0.346388 -0.356847 -0.074482 0.278510 -0.584486 -0.768884 0.222678 -0.754001 0.235849 0.236071 0.257351 0.242837 0.242367 0.250947 0.227237 0.226969 0.245547 0.242320 0.246244 0.248205 0.249663 0.247894 0.00000 -10.02950 -9.98050 -9.97019 -9.92391 -9.91856 -9.91766 -9.91714 -9.91699 -9.91619 -9.91431 -9.90811 -9.90732 -1.02290 -1.00239 -0.95339 -0.92703 -0.79385 -0.74411 -0.71146 -0.68962 -0.68686 -0.67747 -0.62834 -0.58347 -0.56671 -0.52011 -0.51986 -0.50558 -0.46302 -0.45129 -0.43959 -0.43112 -0.43061 -0.41676 -0.41160 -0.40350 -0.39959 -0.38879 -0.38632 -0.37840 -0.37014 -0.36967 -0.35985 -0.35665 -0.33891 -0.32982 -0.32573 -0.32084 -0.31157 -0.29726 -0.29508 -0.25785 -0.24926 -0.23772 -0.23742 -0.22609 -0.21663 -0.07220 -0.05025 -0.04843 -0.04364 -0.02141 0.05202 0.06508 0.09092 0.09244 0.10044 0.10553 0.11167 0.11486 0.12047 0.12729 0.13536 0.14354 0.15022 0.15795 0.16053 0.16293 0.16564 0.16699 0.17638 0.18627 0.18882 0.19063 0.21550 0.21765 0.22910 0.23744 0.24177 0.24615 0.25543 0.25958 0.26443 0.26681 0.27447 0.28422 0.28932 0.29926 0.30887 0.31703 0.32263 0.33370 0.33853 0.34358 0.34928 0.35568 0.36608 0.36982 0.37830 0.38455 0.38957 0.40115 0.41245 0.41995 0.42748 0.44303 0.44502 0.46000 0.48010 0.48706 0.49633 0.50199 0.51391 0.53404 0.55089 0.56810 0.57200 0.59980 0.61335 0.61693 0.63347 0.65171 0.66123 0.68283 0.69333 0.69544 0.72009 0.73932 0.76240 0.80088 0.80533 0.81884 0.85122 0.85601 0.86325 0.88519 0.90198 0.90507 0.91132 0.92143 0.94369 0.98991 0.99727 1.02298 1.04385 1.05138 1.06727 1.08084 1.08361 1.09812 1.10266 1.11429 1.15277 1.15837 1.19335 1.23064 1.24551 1.29908 1.31752 1.35685 1.40430 1.46184 1.63685 1.64850 1.69927 1.72366 22.28249 22.36071 22.36957 22.43365 22.52300 22.56914 22.60166 22.60347 22.60842 22.64893 22.68291 22.71509 22.77432 41.49970 41.50937 41.51305 41.52495 1 2 3 4 5 6 7 8 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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 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 O 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 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 1.13247 0.85921 0.95531 0.90604 1.22267 1.00319 1.17094 0.44985 0.20687 0.36161 1.13234 0.85934 0.94742 0.89064 1.00546 1.23596 1.19695 0.18762 0.46569 0.35869 1.13254 0.85916 0.97593 0.85783 1.04249 1.27436 1.05941 0.38308 0.43317 0.23365 1.13254 0.85915 0.97781 0.85698 1.30953 1.00849 1.05910 0.41851 0.37106 0.23302 1.17443 0.81389 0.74101 0.70079 0.88542 0.72116 0.95364 0.08807 0.05232 0.15367 1.17438 0.81397 0.75639 0.38798 0.88972 0.79018 0.91332 -0.16936 0.19486 -0.27437 1.17439 0.81404 0.75373 0.55375 0.92093 0.76149 0.92871 0.10210 0.23696 0.15285 1.17438 0.81398 0.75072 0.57667 0.92219 0.76380 0.92616 0.06949 0.22925 0.13678 1.17448 0.81402 0.77474 0.32838 0.72521 0.83453 0.96269 -0.06891 0.19197 -0.09171 1.17435 0.81407 0.75009 0.56249 0.92818 0.78097 0.91718 0.08398 0.23838 0.14141 1.17435 0.81406 0.75012 0.55061 0.92369 0.77611 0.92906 0.02317 0.24156 0.14464 1.17447 0.81409 0.76351 0.43833 0.81052 0.85744 0.91241 0.14468 0.05969 0.06286 1.17470 0.81404 0.81511 0.21705 0.73092 0.85645 0.83360 0.14090 0.04929 0.06170 1.17447 0.81423 0.75751 0.59693 0.79934 0.87198 0.93234 0.21745 0.18617 0.22498 1.17417 0.81434 0.72777 0.71340 0.92932 0.87525 0.94075 0.20868 0.15865 0.21023 1.17471 0.81402 0.81374 0.24028 0.87520 0.72057 0.81925 0.05789 0.15512 0.07021 1.17417 0.81432 0.72736 0.71791 0.86176 0.94020 0.94389 0.14375 0.21383 0.21173 0.51001 0.24872 0.51430 0.24078 0.51474 0.24096 0.51137 0.23249 0.50624 0.19253 0.51472 0.24943 0.51229 0.26711 0.51211 0.26623 0.50453 0.24658 0.50208 0.24769 0.50504 0.24997 0.50244 0.24424 0.50507 0.24790 0.50238 0.24465 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 O O O O 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 -0.268155 -0.280116 -0.251617 -0.226181 -0.284416 0.522919 -0.398942 -0.363412 0.354614 -0.391109 -0.327369 -0.037997 0.306240 -0.575406 -0.752574 0.259021 -0.748912 0.241266 0.244918 0.244301 0.256141 0.301235 0.235850 0.220605 0.221666 0.248888 0.250231 0.244988 0.253320 0.247031 0.252970 0.00000 2.19054888e-01 2.77066081e-01 1.12772504e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5568 0.7042 0.0287 0.8982 -84.1560 -93.5990 -104.9254 0.5901 -11.9917 -3.8806 10.0708 0.6277 -10.6986 0.5901 -11.9917 -3.8806 101.7866 -25.3696 -16.2764 -26.8829 9.1041 -23.3504 -5.3651 18.7448 0.3419 11.7080 -5083.4762 -1091.5271 -720.8320 -148.5344 -345.0284 -164.6806 -64.0730 -351.1112 -101.7416 -1009.8190 -1213.2958 -319.9978 -24.2295 -101.0654 -107.6269 0 -803.6552107 5.449E-9 1.702E-5 7.4874138,0.4667156,-7.9541294,0.4386937,-8.9155361,-2.885151 C01 [X(C13H14O4)] 0.2190549 0.2770661 0.0112773 @ -0.000032108 -0.000049672 -0.000004558 -0.000013447 -0.000002196 -0.000046145 0.000003387 0.000020211 -0.000064011 -0.000003190 -0.000013186 -0.000021113 0.000030551 0.000032973 -0.000017240 -0.000007848 0.000001104 0.000009045 0.000013089 0.000005177 -0.000011412 -0.000009108 0.000005035 0.000009486 -0.000006743 0.000000456 -0.000001535 -0.000001847 0.000002661 0.000013360 0.000017226 0.000003199 -0.000023241 -0.000007216 -0.000009938 0.000003964 0.000005611 0.000001197 0.000068279 -0.000003128 -0.000001908 0.000006519 0.000003394 -0.000005369 0.000009011 0.000023083 0.000026844 0.000068752 -0.000009120 0.000001529 -0.000014440 -0.000003493 -0.000000925 0.000002335 -0.000005432 -0.000001576 0.000003533 0.000004308 -0.000010219 0.000001231 0.000001634 0.000005885 0.000000156 -0.000005634 -0.000005486 0.000008273 0.000002370 0.000000182 0.000001498 -0.000001525 -0.000003135 0.000007213 0.000000343 0.000000194 0.000003161 -0.000002034 -0.000004349 -0.000006347 0.000002457 -0.000001208 -0.000002510 0.000001804 -0.000003174 -0.000005652 -0.000000434 0.000000955 0.000001183 0.000002532 0.000001394 0.000001446 0.000000518 0.000003348 -0.000000239 220.1366999999999 AuxInfo=1/0/N:14,17,15,12,7,8,10,11,16,13,6,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OOO1O1CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2;s7s9;s8s9;s5;s1s3;s12;s13;s2s4;s16;s5;s7;s8;s10;s11;s12;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000119104 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:14,17,15,12,7,8,10,11,16,13,6,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OOO1O1CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2;s7s9;s8s9;s5;s1s3;s12;s13;s2s4;s16;s5;s7;s8;s10;s11;s12;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17467.inp" -scrdir="/scratch/" chk=000119104-Freq.chk nprocshared=4 mem=3GB #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 000119104 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 16 16 16 16 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 15.9949146 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 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 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 (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| 0.000227 0.000047 0.085684 0.031020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.939723e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.9059654218 198 464 198 62 62 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 31 31 31 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 0 220.1366999999999 AuxInfo=1/0/N:14,17,15,12,7,8,10,11,16,13,6,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OOO1O1CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2;s7s9;s8s9;s5;s1s3;s12;s13;s2s4;s16;s5;s7;s8;s10;s11;s12;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453928 0.000000 2.338252 6.809264 0.000000 7.164034 2.359052 8.062280 0.000000 1.520512 5.769357 2.777907 6.766317 0.000000 2.473339 4.249075 3.391933 5.338428 1.521450 0.000000 3.584022 3.683406 3.651779 5.346996 2.546220 1.416247 0.000000 3.040127 3.782626 4.414420 4.275486 2.558810 1.416860 2.438628 0.000000 5.056381 1.429843 5.562692 2.956579 4.347030 2.825656 2.436962 2.427681 0.000000 4.752808 2.371327 4.802488 4.336132 3.844526 2.453395 1.407983 2.816127 1.412556 0.000000 4.360695 2.533379 5.415125 2.903208 3.863715 2.468613 2.838702 1.411335 1.416017 2.463393 0.000000 2.411318 6.538938 4.115953 7.275168 1.509951 2.540376 3.636612 3.136939 5.141214 4.817855 4.460876 0.000000 1.402378 6.878031 1.251738 7.783764 2.479611 3.236962 3.948928 3.964124 5.563557 5.084405 5.101007 3.644395 0.000000 3.477491 7.509388 4.792191 8.392939 2.524129 3.625484 4.435237 4.382926 6.154486 5.658090 5.628012 1.354785 4.515255 0.000000 2.393601 7.794783 2.469820 8.395881 3.805726 4.477085 5.284708 4.870378 6.550188 6.276351 5.930722 4.752426 1.513539 5.662337 0.000000 7.319147 1.413079 7.901378 1.247255 6.772528 5.266870 4.945558 4.479584 2.526086 3.722886 3.076318 7.418362 7.818307 8.458217 8.571445 0.000000 8.704228 2.377816 9.068628 2.467145 8.107351 6.586858 6.053911 5.929543 3.765790 4.704807 4.545483 8.797465 9.106412 9.773044 9.875536 1.512444 0.000000 2.130474 6.203020 2.370856 7.493955 1.104467 2.164031 2.617730 3.461322 4.834564 4.023709 4.631913 2.166859 2.547346 2.655070 4.023090 7.344288 8.578690 0.000000 3.839816 4.540518 3.374200 6.376659 2.748334 2.178614 1.095376 3.433704 3.428765 2.169349 3.933909 3.877867 3.974592 4.412584 5.414154 5.876320 6.862592 2.354261 0.000000 2.883966 4.684523 4.724844 4.723728 2.767830 2.178716 3.433435 1.095661 3.417804 3.911639 2.162652 3.000960 3.999534 4.317875 4.669205 5.169416 6.667636 3.829606 4.342293 0.000000 5.672558 2.528515 5.375626 4.801150 4.732587 3.452861 2.188048 3.909702 2.165389 1.093854 3.443454 5.731555 5.848667 6.442301 7.062338 3.939094 4.592782 4.721357 2.520469 5.005115 0.000000 5.067684 2.815982 6.303133 2.224717 4.741160 3.458055 3.928633 2.183461 2.182811 3.450635 1.089960 5.176639 5.856561 6.374710 6.497771 2.821356 4.331431 5.600515 5.023784 2.499987 4.339576 0.000000 2.747896 6.508489 4.817841 6.884936 2.225668 2.866564 4.138536 2.936697 5.150382 5.127559 4.220117 1.098389 4.129440 2.131305 5.006565 7.202826 8.641702 3.128008 4.610920 2.472880 6.128403 4.734097 0.000000 4.363276 8.201663 5.845100 8.914599 3.525222 4.521207 5.372846 5.077591 6.887706 6.506703 6.274056 2.141501 5.479193 1.095380 6.510632 9.059586 10.382386 3.748446 5.412177 4.877822 7.300690 6.911408 2.480945 0.000000 3.801004 7.811046 4.566646 8.955471 2.783852 3.934265 4.460356 4.953709 6.478028 5.753370 6.157869 2.145465 4.556546 1.097086 5.810730 8.884832 10.125221 2.451642 4.167037 5.062372 6.402044 7.013503 3.117580 1.866947 0.000000 2.527293 8.409940 3.275077 8.823804 4.023379 4.884684 5.886822 5.161337 7.116428 6.933882 6.326402 4.639624 2.165876 5.492228 1.101493 9.117090 10.489960 4.364121 6.065166 4.742728 7.798664 6.809245 4.762073 6.204398 5.758028 0.000000 2.818548 7.329058 3.049415 7.743743 4.192070 4.516678 5.312978 4.643349 6.182589 6.098451 5.520414 5.199539 2.148782 6.272741 1.105399 7.979482 9.266139 4.573685 5.614117 4.430426 6.898935 5.965872 5.296789 7.111529 6.523249 1.782209 0.000000 3.315649 8.523304 2.648720 9.257472 4.606789 5.308570 5.935943 5.831921 7.326012 6.928943 6.840661 5.613075 2.149941 6.391979 1.100028 9.353605 10.588610 4.604029 5.909435 5.720037 7.607435 7.448956 5.980220 7.268605 6.388326 1.809778 1.791841 0.000000 8.820822 2.630287 8.917407 3.179227 8.292658 6.782318 6.119497 6.259704 4.005011 4.749578 4.932348 9.143914 9.054205 10.133945 9.790776 2.157897 1.103655 8.673681 6.837004 7.060398 4.485309 4.848796 9.080188 10.830961 10.401854 10.497366 9.158977 10.411140 0.000000 9.437065 3.328810 9.934551 2.622195 8.918153 7.409519 7.004078 6.605219 4.633183 5.695922 5.194890 9.540045 9.882675 10.554115 10.555326 2.146696 1.099231 9.466914 7.864222 7.224847 5.661850 4.769575 9.282924 11.110464 10.979040 11.123046 9.878763 11.298204 1.803306 0.000000 9.064060 2.638498 9.399624 3.172881 8.297224 6.790418 6.137401 6.259911 4.012681 4.768569 4.931461 8.910993 9.514821 9.769195 10.412866 2.157468 1.103801 8.698590 6.865263 7.060811 4.515753 4.841783 8.811684 10.340947 10.072392 11.021950 9.893830 11.127619 1.777427 1.802672 0.000000 C13H14O4 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 0 220.1366999999999 AuxInfo=1/0/N:14,17,15,12,7,8,10,11,16,13,6,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OOO1O1CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2;s7s9;s8s9;s5;s1s3;s12;s13;s2s4;s16;s5;s7;s8;s10;s11;s12;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8557223 0.2020686 0.1887692 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= 8515 NPrTT= 43764 LenC2= 7435 LenP2D= 24128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.56D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.276074682176 -803.134938451057 0.141136231119 -803.476898359337 -0.341959908281 -803.542175657596 -0.065277298259 -803.645399935088 -0.103224277492 -803.653870641262 -0.008470706174 -803.654850841439 -0.000980200177 -803.655135773463 -0.000284932024 -803.655163235967 -0.000027462504 -803.655167263142 -0.000004027175 -803.655223995558 -0.000056732416 -803.655224239350 -0.000000243792 -803.655224296230 -0.000000056880 -803.655224434820 -0.000000138589 -803.655224451164 -0.000000016344 -803.655224452092 -0.000000000928 -803.655224452194 -0.000000000102 -803.655224452225 -0.000000000031 -803.655224452 18 7.998411889326e+02 -4.127015607390e+03 1.398613228584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024002. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 3.37D+02 1.26D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.35D+02 2.53D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 5.78D-01 6.43D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 2.18D-04 1.57D-03. 71 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 1.47D-08 1.26D-05. 8 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 1.25D-12 1.51D-07. 3 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 7.64D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.951 18.064 123.856 3.901 1.539 140.700 320.144 39.134 187.862 16.844 1.804 323.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1623.600S 2017-08-22T18:20:40.000+02:00 -18.82457 -18.80236 -18.77521 -18.75945 -10.04719 -10.02950 -9.98051 -9.97019 -9.92391 -9.91854 -9.91766 -9.91713 -9.91698 -9.91619 -9.91431 -9.90809 -9.90732 -1.02290 -1.00239 -0.95339 -0.92703 -0.79385 -0.74410 -0.71145 -0.68962 -0.68686 -0.67747 -0.62834 -0.58347 -0.56671 -0.52011 -0.51985 -0.50557 -0.46302 -0.45128 -0.43958 -0.43112 -0.43061 -0.41675 -0.41160 -0.40349 -0.39959 -0.38879 -0.38632 -0.37840 -0.37014 -0.36967 -0.35985 -0.35665 -0.33890 -0.32982 -0.32572 -0.32084 -0.31157 -0.29725 -0.29508 -0.25785 -0.24925 -0.23771 -0.23742 -0.22609 -0.21663 -0.07220 -0.05025 -0.04842 -0.04364 -0.02140 0.05202 0.06509 0.09093 0.09244 0.10046 0.10554 0.11168 0.11487 0.12048 0.12730 0.13537 0.14355 0.15024 0.15795 0.16055 0.16294 0.16564 0.16700 0.17640 0.18629 0.18883 0.19064 0.21552 0.21780 0.22915 0.23746 0.24180 0.24618 0.25545 0.25959 0.26445 0.26685 0.27447 0.28432 0.28937 0.29935 0.30890 0.31709 0.32266 0.33372 0.33852 0.34360 0.34929 0.35564 0.36610 0.36985 0.37826 0.38455 0.38953 0.40105 0.41247 0.41991 0.42747 0.44303 0.44499 0.45999 0.48007 0.48705 0.49633 0.50190 0.51392 0.53406 0.55090 0.56805 0.57200 0.59983 0.61333 0.61691 0.63348 0.65172 0.66118 0.68283 0.69334 0.69543 0.72007 0.73931 0.76244 0.80093 0.80536 0.81888 0.85122 0.85603 0.86324 0.88519 0.90201 0.90511 0.91136 0.92147 0.94371 0.98995 0.99731 1.02300 1.04386 1.05137 1.06732 1.08085 1.08362 1.09814 1.10270 1.11432 1.15278 1.15844 1.19339 1.23067 1.24553 1.29914 1.31754 1.35687 1.40431 1.46185 1.63688 1.64851 1.69925 1.72371 22.28249 22.36072 22.36957 22.43367 22.52300 22.56914 22.60165 22.60347 22.60842 22.64893 22.68292 22.71509 22.77432 41.49970 41.50936 41.51305 41.52495 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 O O O O 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 -0.268193 -0.280129 -0.251649 -0.226242 -0.284177 0.522542 -0.398680 -0.363217 0.354701 -0.391204 -0.327540 -0.038070 0.306371 -0.575542 -0.752595 0.259147 -0.748896 0.241275 0.244817 0.244220 0.256150 0.301289 0.235888 0.220617 0.221689 0.248897 0.250230 0.244999 0.253313 0.247022 0.252966 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 O O O O C C C C C C C C C C C C C -0.268193 -0.280129 -0.251649 -0.226242 -0.042902 0.522542 -0.153863 -0.118998 0.354701 -0.135053 -0.026251 0.197818 0.306371 -0.133236 -0.008468 0.259147 0.004405 0.00000 -2.45020591e-01 2.45862032e-01 6.52547206e-02 2.12951224e+02 1.80636094e+01 1.23855514e+02 3.90131540e+00 1.53853809e+00 1.40699887e+02 -4.9466 0.0009 0.0009 0.0010 4.9341 7.7996 18.1807 28.3952 38.5695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1495 28.3843 38.5181 44.6795 58.0042 60.6257 70.8875 75.8414 98.2789 140.8699 155.8301 212.3072 225.5572 252.8893 305.8006 328.5410 351.3937 385.0444 409.1743 427.8928 451.3194 534.1837 542.3626 555.2757 564.6575 603.5644 627.9227 634.1444 671.7621 735.2171 745.4246 827.6840 830.7595 840.1349 862.5483 885.9385 890.3365 950.0934 957.8001 964.4319 977.3020 992.1460 994.9036 996.8279 1010.8742 1039.6214 1041.9533 1110.9953 1150.9204 1157.8176 1178.8077 1196.0559 1198.7754 1216.2599 1265.6857 1286.7980 1290.8867 1321.0547 1382.3054 1383.7243 1389.4642 1415.4263 1435.2691 1451.8259 1453.0665 1453.3698 1456.0019 1490.7611 1587.8414 1615.6454 1644.8758 1659.0280 1659.2363 3005.9589 3009.1010 3046.0685 3092.7808 3097.0752 3099.2134 3117.9510 3140.8560 3141.9872 3143.5014 3145.5916 3171.9720 3202.6394 3210.8230 4.7571 5.3443 4.0756 3.1588 1.3452 1.3877 2.2877 2.5438 4.2986 4.0350 4.9783 3.2881 4.2049 5.8688 3.9455 4.6478 3.3524 3.7094 2.9382 4.1682 3.4082 3.1608 3.4696 3.0872 3.3859 3.9539 6.0352 3.3555 3.5926 3.9316 5.1944 2.5164 2.7020 1.3613 2.5129 7.0500 7.0759 1.6553 1.3024 1.4231 1.3453 1.7931 1.9274 1.1944 2.6701 1.6419 1.6492 1.4409 2.3668 2.2349 3.5158 2.5522 1.5649 2.5939 1.4445 1.3432 1.2710 1.4668 1.2596 1.2516 4.1785 2.4171 1.2830 1.0607 1.0577 1.0466 1.0533 2.5326 7.1261 6.4333 9.1731 8.1493 5.3307 1.0379 1.0367 1.0862 1.0604 1.0974 1.0948 1.0943 1.1021 1.0906 1.0900 1.1011 1.0961 1.1145 1.0943 0.0009 0.0025 0.0036 0.0037 0.0027 0.0030 0.0068 0.0086 0.0245 0.0472 0.0712 0.0873 0.1260 0.2211 0.2174 0.2956 0.2439 0.3240 0.2898 0.4496 0.4090 0.5314 0.6013 0.5608 0.6361 0.8486 1.4020 0.7950 0.9552 1.2521 1.7006 1.0157 1.0987 0.5661 1.1015 3.2602 3.3048 0.8803 0.7040 0.7799 0.7571 1.0400 1.1240 0.6993 1.6076 1.0455 1.0549 1.0479 1.8472 1.7652 2.8784 2.1511 1.3249 2.2608 1.3634 1.3105 1.2479 1.5082 1.4181 1.4119 4.7530 2.8531 1.5572 1.3172 1.3158 1.3025 1.3156 3.3162 10.5857 9.8941 14.6229 13.2153 8.6467 5.5253 5.5309 5.9380 5.9761 6.2015 6.1957 6.2679 6.4056 6.3434 6.3458 6.4189 6.4980 6.7350 6.6466 2.2632 0.2152 1.5752 2.1333 1.1283 0.4773 2.9985 1.3185 0.7409 1.1572 1.7307 5.5503 8.6251 2.4025 1.1041 2.1019 5.0862 3.0079 0.1404 5.9644 1.3645 20.4360 15.2402 0.0747 4.5368 1.4709 3.4275 11.8321 25.5845 3.1657 15.2466 49.7242 25.5465 9.7662 32.6952 126.7710 87.4516 48.1006 87.1352 15.8724 3.1571 97.0403 53.2592 4.4779 22.0029 9.0806 8.6612 15.8278 288.5022 17.8316 434.0223 193.4733 119.9736 69.9934 19.7000 13.5583 3.7817 0.8771 57.1026 45.8237 15.1352 9.1898 10.2851 24.7273 21.9448 18.6439 22.0089 82.1529 5.6097 23.0169 162.7490 138.7152 63.7133 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