Gaussian 09 GINC-KIMIK2078 CBGUSER 000281284 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:10,7,6,4,8,9,11,12,3,5,13,14,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6;s8;s9;s11s12;s1s2s13;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27588.inp" -scrdir="/scratch/" chk=000281284.chk nprocshared=4 mem=3GB #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 000281284 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 30 14 4 5 7 15 6 16 17 8 9 10 18 19 20 21 22 11 23 12 24 25 26 27 13 28 13 29 14 1.3829 0.9943 1.2114 1.5428 1.5165 1.5337 1.1216 1.5346 1.1065 1.1075 1.4056 1.4052 1.5266 1.1075 1.1089 1.0958 1.0968 1.0958 1.3937 1.0892 1.3936 1.0892 1.0962 1.0958 1.0961 1.4053 1.0938 1.4044 1.0936 1.4728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 7 3 3 3 6 6 16 3 3 8 4 4 4 10 10 18 3 3 3 20 20 21 5 5 11 5 5 12 6 6 6 25 25 26 8 8 13 9 9 13 11 11 12 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 5 7 15 7 15 15 6 16 17 16 17 17 8 9 9 10 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 25 26 27 26 27 27 13 28 28 13 29 29 12 14 14 2 13 13 111.9507 111.2462 110.9381 107.8116 110.0102 109.0041 107.7198 112.0518 110.2966 109.1516 109.8882 109.7264 105.5151 119.5583 121.0473 119.3942 111.6108 110.0225 109.8174 109.7273 109.7138 105.783 111.2038 111.2162 112.1081 107.442 107.3921 107.2402 120.4176 120.0689 119.5134 120.4532 119.8134 119.7334 111.101 111.7568 111.6592 107.3732 107.2826 107.4297 119.8692 120.619 119.5117 119.8702 120.6449 119.4849 119.9956 118.4124 121.592 118.6256 111.7723 129.6021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 5 5 5 7 7 7 15 15 15 4 4 7 7 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 9 9 3 3 8 8 4 4 4 18 18 18 19 19 19 5 5 23 23 5 5 24 24 8 8 28 28 9 9 29 29 11 11 12 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 2 13 6 16 17 6 16 17 6 16 17 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 10 18 19 10 18 19 10 18 19 11 23 11 23 12 24 12 24 25 26 27 25 26 27 25 26 27 13 28 13 28 13 29 13 29 12 14 12 14 11 14 11 14 1 2 1 2 0.0012 -179.9974 64.1118 -58.6502 -174.1401 -173.0776 64.1603 -51.3295 -55.3532 -178.1152 66.3949 -119.1128 61.0718 117.5447 -62.2707 -0.3607 179.8239 62.4874 -177.811 -57.7546 -173.99 -54.2884 65.768 -55.293 64.4086 -175.535 178.6958 56.6374 -59.4052 -58.3111 179.6305 63.5879 57.2776 -64.7808 179.1767 -179.7956 0.1845 0.0229 -179.9971 179.8067 -0.2747 -0.009 179.9096 179.8941 -60.1979 60.1667 -57.8777 62.0303 -177.6051 57.9352 177.8433 -61.7921 -0.0208 179.9828 179.999 0.0026 -0.0068 179.9844 -179.9255 0.0657 0.0048 -179.9927 -179.9987 0.0038 0.0089 -179.9937 -179.9824 0.015 -179.9468 0.0547 0.0557 -179.9427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6233 LenP2D= 20962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.33D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00309 0.00310 0.00415 0.00549 0.01126 0.01370 0.01419 0.01758 0.01918 0.02021 0.02060 0.02072 0.02097 0.02099 0.02118 0.02123 0.03309 0.03529 0.03893 0.04754 0.04815 0.04893 0.05453 0.05502 0.05550 0.05566 0.05696 0.08326 0.08573 0.12201 0.12388 0.14850 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16178 0.16335 0.16932 0.18424 0.21334 0.21969 0.22058 0.22540 0.23506 0.24152 0.25012 0.25372 0.25513 0.28681 0.29001 0.29415 0.30088 0.31376 0.31576 0.32738 0.32870 0.32893 0.33077 0.34022 0.34098 0.34126 0.34143 0.34151 0.34269 0.34376 0.34444 0.34844 0.34906 0.36192 0.41512 0.41609 0.44779 0.45100 0.45596 0.47669 0.48665 0.49370 0.82061 RFO step: Lambda=-8.85003259D-07. 1 2 3 0.00148519 0.00000109 0.00000000 0.00000074 0.00000007 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.66090 1.87970 2.37305 2.94345 2.89047 2.93412 2.09684 2.91974 2.09734 2.09695 2.68300 2.68745 2.91729 2.09695 2.09305 2.08965 2.08777 2.09012 2.66140 2.07233 2.65895 2.07187 2.08895 2.09147 2.09116 2.68023 2.06947 2.68290 2.06699 2.80487 1.89075 1.95859 1.93292 1.87327 1.93783 1.87682 1.88064 1.99241 1.90829 1.88857 1.90937 1.90593 1.85414 2.10931 2.11129 2.06255 1.96452 1.90435 1.91093 1.91162 1.91333 1.85590 1.92707 1.94330 1.93933 1.89028 1.88058 1.88112 2.11502 2.08026 2.08791 2.11516 2.08830 2.07973 1.94394 1.93974 1.93682 1.88167 1.88057 1.87833 2.09427 2.11710 2.07182 2.09362 2.11032 2.07924 2.08576 2.06487 2.13255 2.11504 1.96626 2.20189 0.00027 -3.14120 1.10042 -1.04459 -3.05692 -3.00636 1.13181 -0.88052 -0.95783 -3.10284 1.16802 -2.07199 1.07919 2.03751 -1.09449 -0.01585 3.13534 1.02066 3.12108 -1.06500 -3.07439 -0.97397 1.12314 -1.02335 1.07707 -3.10901 3.11809 0.99221 -1.03238 -1.02067 3.13664 1.11205 1.00182 -1.12405 3.13454 -3.13057 0.01098 0.00169 -3.13994 3.13127 -0.00974 -0.00098 3.14119 -3.13784 -1.03933 1.05020 -1.01610 1.08242 -3.11124 1.01397 3.11249 -1.08117 -0.00117 3.14152 3.14047 -0.00003 -0.00024 -3.14124 3.14078 -0.00023 -0.00009 3.14129 3.14043 -0.00137 0.00078 -3.14059 -3.14138 0.00043 3.14092 -0.00054 -0.00089 3.14084 -0.00016 -0.00006 0.00030 0.00003 0.00000 0.00010 0.00008 0.00005 -0.00003 -0.00003 0.00003 -0.00004 0.00008 -0.00005 -0.00001 -0.00007 -0.00005 -0.00007 0.00012 -0.00005 0.00013 -0.00005 -0.00005 -0.00007 -0.00008 0.00004 -0.00001 0.00015 -0.00008 -0.00020 0.00011 -0.00002 0.00006 -0.00003 -0.00005 0.00007 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00009 -0.00004 -0.00005 -0.00005 0.00001 -0.00003 0.00002 -0.00003 -0.00005 0.00007 0.00005 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00005 0.00001 -0.00006 0.00007 -0.00001 -0.00006 -0.00012 0.00015 -0.00003 -0.00012 0.00019 -0.00007 0.00000 0.00000 0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00009 0.00007 0.00024 0.00005 -0.00007 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00005 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00008 0.00001 -0.00007 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00027 -0.00035 0.00005 -0.00002 0.00002 0.00004 -0.00006 -0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00005 0.00003 0.00000 -0.00003 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00007 -0.00010 -0.00001 -0.00010 0.00011 0.00005 0.00006 0.00005 -0.00004 -0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00006 -0.00004 0.00006 0.00006 0.00001 -0.00006 0.00010 -0.00004 -0.00004 0.00003 0.00001 0.00006 0.00006 -0.00013 -0.00025 0.00019 0.00006 0.00000 -0.00001 -0.00022 -0.00020 -0.00023 -0.00014 -0.00012 -0.00015 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0.00034 0.00036 -0.00010 -0.00010 -0.00008 -0.00047 -0.00020 -0.00028 -0.00001 0.00014 -0.00012 0.00045 0.00018 0.00023 0.00032 -0.00003 0.00006 -0.00007 -0.00016 0.00019 0.00010 -0.00017 -0.00027 -0.00008 -0.00018 2.66051 1.87964 2.37364 2.94358 2.89040 2.93451 2.09710 2.91991 2.09726 2.09684 2.68304 2.68739 2.91761 2.09678 2.09299 2.08944 2.08759 2.08989 2.66159 2.07222 2.65918 2.07175 2.08879 2.09125 2.09092 2.68032 2.06943 2.68326 2.06677 2.80407 1.89114 1.95842 1.93296 1.87305 1.93752 1.87773 1.88041 1.99262 1.90840 1.88843 1.90948 1.90582 1.85392 2.10920 2.11141 2.06254 1.96459 1.90458 1.91111 1.91155 1.91316 1.85565 1.92733 1.94305 1.93986 1.89002 1.88059 1.88080 2.11508 2.08007 2.08804 2.11504 2.08799 2.08016 1.94420 1.93974 1.93680 1.88153 1.88043 1.87836 2.09446 2.11731 2.07141 2.09394 2.11032 2.07893 2.08532 2.06555 2.13232 2.11426 1.96729 2.20163 0.00024 -3.14133 1.10012 -1.04527 -3.05732 -3.00716 1.13064 -0.88142 -0.95901 -3.10439 1.16674 -2.07299 1.07715 2.03681 -1.09623 -0.01664 3.13350 1.01961 3.11972 -1.06658 -3.07585 -0.97574 1.12115 -1.02403 1.07608 -3.11022 3.11752 0.99153 -1.03299 -1.02086 3.13633 1.11181 1.00137 -1.12462 3.13405 -3.13106 0.01030 0.00221 -3.13961 3.13192 -0.00940 -0.00135 3.14052 -3.13779 -1.03928 1.05027 -1.01576 1.08276 -3.11088 1.01388 3.11239 -1.08125 -0.00163 3.14132 3.14019 -0.00004 -0.00010 -3.14137 3.14122 -0.00005 0.00013 -3.14158 3.14040 -0.00131 0.00072 -3.14075 -3.14119 0.00053 3.14075 -0.00081 -0.00097 3.14065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000055 0.005385 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.934714e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 30 14 4 5 7 15 6 16 17 8 9 10 18 19 20 21 22 11 23 12 24 25 26 27 13 28 13 29 14 1.4081 0.9947 1.2558 1.5576 1.5296 1.5527 1.1096 1.5451 1.1099 1.1097 1.4198 1.4221 1.5438 1.1097 1.1076 1.1058 1.1048 1.106 1.4084 1.0966 1.4071 1.0964 1.1054 1.1068 1.1066 1.4183 1.0951 1.4197 1.0938 1.4843 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 14 4 4 4 5 5 7 3 3 3 6 6 16 3 3 8 4 4 4 10 10 18 3 3 3 20 20 21 5 5 11 5 5 12 6 6 6 25 25 26 8 8 13 9 9 13 11 11 12 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 5 7 15 7 15 15 6 16 17 16 17 17 8 9 9 10 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 25 26 27 26 27 27 13 28 28 13 29 29 12 14 14 2 13 13 108.3321 112.2188 110.7484 107.3306 111.0294 107.534 107.7524 114.1569 109.3371 108.2072 109.3989 109.2017 106.2344 120.8545 120.968 118.1753 112.5585 109.1112 109.4885 109.5277 109.6258 106.3353 110.4129 111.3427 111.1156 108.305 107.7495 107.7803 121.1817 119.1899 119.6285 121.1895 119.6506 119.1598 111.3798 111.1389 110.9716 107.8118 107.7486 107.6206 119.9927 121.301 118.7063 119.9557 120.9126 119.1317 119.5051 118.3086 122.1863 121.1828 112.6583 126.1589 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 30 30 5 5 5 7 7 7 15 15 15 4 4 7 7 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 9 9 3 3 8 8 4 4 4 18 18 18 19 19 19 5 5 23 23 5 5 24 24 8 8 28 28 9 9 29 29 11 11 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 2 13 6 16 17 6 16 17 6 16 17 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 10 18 19 10 18 19 10 18 19 11 23 11 23 12 24 12 24 25 26 27 25 26 27 25 26 27 13 28 13 28 13 29 13 29 12 14 12 14 11 14 11 14 1 2 1 0.0152 -179.9777 63.0495 -59.8506 -175.1485 -172.252 64.8479 -50.45 -54.8795 -177.7797 66.9224 -118.7163 61.8333 116.7406 -62.7099 -0.908 179.6416 58.4796 178.8249 -61.0198 -176.1494 -55.8041 64.3513 -58.6338 61.7115 -178.1332 178.6531 56.8496 -59.1508 -58.4803 179.7162 63.7158 57.4 -64.4035 179.5961 -179.3687 0.629 0.0968 -179.9055 179.4084 -0.5581 -0.0564 179.9771 -179.7852 -59.549 60.1719 -58.2182 62.018 -178.2611 58.0963 178.3325 -61.9466 -0.0669 179.996 179.9354 -0.0017 -0.0135 -179.9799 179.9532 -0.0132 -0.0053 -180.0174 179.9334 -0.0787 0.045 -179.9425 -179.9881 0.0245 179.9615 -0.031 -0.0509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:10,7,6,4,8,9,11,12,3,5,13,14,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6;s8;s9;s11s12;s1s2s13;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232705 0.000000 6.463788 6.612256 0.000000 7.048372 7.410353 1.542843 0.000000 4.979798 5.121120 1.516472 2.525023 0.000000 7.134176 7.257107 2.552078 1.534576 3.063698 0.000000 7.014674 7.369157 1.533684 2.534510 2.498716 3.902947 0.000000 4.786994 4.320181 2.525533 3.597287 1.405576 3.689282 3.560842 0.000000 4.116447 4.846388 2.544097 3.111922 1.405223 3.737283 3.092327 2.426759 0.000000 8.096076 8.398944 3.908756 2.531974 4.463784 1.526562 5.062312 5.160500 4.870272 0.000000 3.660293 2.929352 3.811945 4.763543 2.429343 4.723368 4.723536 1.393708 2.801004 6.082710 0.000000 2.722852 3.663290 3.824406 4.407517 2.429372 4.760977 4.380391 2.801520 1.393597 5.837708 2.433205 0.000000 2.364826 2.431289 4.321630 5.095034 2.805242 5.182867 5.058752 2.422445 2.421520 6.383658 1.405328 1.404358 0.000000 1.382888 1.211387 5.793853 6.526196 4.277663 6.505929 6.488154 3.756456 3.781936 7.617700 2.472592 2.511653 1.472793 0.000000 7.082271 6.892170 1.121596 2.167253 2.159951 2.738273 2.158072 2.580198 3.452669 4.155474 3.972867 4.589322 4.797487 6.233528 0.000000 6.709960 7.401345 2.188393 1.106501 2.771286 2.175901 2.820873 4.036284 2.819262 2.768086 5.007160 4.087312 5.029499 6.401616 3.095844 0.000000 8.115239 8.473318 2.174379 1.107458 3.473394 2.174542 2.701270 4.509908 4.097475 2.757781 5.758719 5.440881 6.150781 7.596998 2.529661 1.762493 0.000000 7.686329 7.503962 2.776005 2.178375 3.415281 1.107508 4.160677 3.718183 4.391332 2.167562 4.845300 5.380480 5.574161 6.889403 2.492080 3.094480 2.545215 0.000000 6.190339 6.279819 2.795298 2.176822 2.709453 1.108943 4.244627 3.143715 3.236449 2.168463 3.937773 4.012325 4.315739 5.553135 3.077428 2.536823 3.093259 1.767608 0.000000 8.104183 8.412814 2.183752 2.813765 3.459340 4.194373 1.095829 4.439720 4.131171 5.196297 5.690169 5.452308 6.117516 7.558280 2.470121 3.229000 2.527524 4.325381 4.773386 0.000000 6.876575 7.082496 2.184615 3.496596 2.715709 4.725209 1.096767 3.474839 3.346753 6.005780 4.527142 4.429558 4.928532 6.283416 2.530798 3.810924 3.735270 4.861389 4.927968 1.767550 0.000000 6.782127 7.467120 2.194981 2.789839 2.819551 4.255352 1.095789 4.079857 2.887703 5.238560 5.061990 4.158939 5.095838 6.470107 3.093106 2.629447 3.006966 4.753185 4.525566 1.766197 1.765231 0.000000 5.758632 4.991300 2.725522 3.831719 2.167044 3.787861 3.796305 1.089182 3.416207 5.291457 2.150433 3.890698 3.407556 4.622029 2.304838 4.516104 4.583471 3.492984 3.422993 4.481769 3.660406 4.544998 0.000000 4.750496 5.790093 2.751755 2.975885 2.164008 3.866455 2.973429 3.414566 1.089199 4.772681 3.890202 2.152701 3.408080 4.661384 3.827654 2.349593 3.827658 4.677454 3.570105 3.917619 3.438842 2.419738 4.317913 0.000000 8.390855 8.538192 4.721363 3.490224 5.110469 2.176447 5.998464 5.579262 5.551936 1.096191 6.381792 6.357692 6.737953 7.862882 4.829371 3.776982 3.769604 2.503218 2.504086 6.163390 6.879471 6.236002 5.637041 5.585114 0.000000 9.054832 9.357347 4.233025 2.804929 5.087613 2.184338 5.191575 5.849609 5.581555 1.095817 6.901985 6.675574 7.269796 8.564658 4.382481 3.134487 2.576368 2.539234 3.093626 5.093413 6.188174 5.405112 5.870907 5.381965 1.766298 0.000000 7.824253 8.406091 4.244939 2.803334 4.642364 2.183331 5.258975 5.500792 4.726585 1.096086 6.296554 5.630798 6.355287 7.530549 4.738627 2.586028 3.118989 3.091841 2.536946 5.479002 6.240278 5.206476 5.827698 4.453638 1.765487 1.766854 0.000000 4.022716 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2.191527 1.109865 2.807090 2.181315 2.835287 4.090282 2.875054 2.801349 5.082736 4.161079 5.117912 6.506194 3.086019 0.000000 8.248601 8.546759 2.176599 1.109660 3.500659 2.178607 2.700781 4.555528 4.150750 2.789635 5.824458 5.510785 6.231767 7.692108 2.520390 1.775319 0.000000 7.841454 7.607056 2.823210 2.177431 3.477093 1.109658 4.209547 3.818812 4.456585 2.181689 4.963344 5.470845 5.691811 7.020513 2.544139 3.094384 2.533007 0.000000 6.362801 6.421423 2.846208 2.180785 2.792349 1.107595 4.307877 3.265173 3.313308 2.181419 4.081789 4.119627 4.457429 5.707942 3.116730 2.535962 3.094020 1.774674 0.000000 8.236633 8.496256 2.198011 2.796103 3.500176 4.203253 1.105797 4.509878 4.181568 5.196659 5.775214 5.520526 6.206738 7.660118 2.496786 3.196496 2.475359 4.338513 4.795303 0.000000 7.036382 7.177685 2.209070 3.529950 2.777418 4.794848 1.104801 3.545240 3.432805 6.080843 4.618466 4.532001 5.038573 6.404993 2.530449 3.845844 3.731010 4.918780 5.019318 1.791864 0.000000 6.878682 7.524109 2.207137 2.827466 2.842127 4.309267 1.106043 4.114815 2.919217 5.304791 5.107218 4.198024 5.147463 6.533108 3.098777 2.653774 3.039952 4.803078 4.578106 1.786570 1.786115 0.000000 5.832191 4.977653 2.762103 3.879271 2.176484 3.887830 3.847294 1.096632 3.432920 5.411669 2.170974 3.918231 3.439837 4.662261 2.326875 4.561059 4.617038 3.593612 3.535914 4.550378 3.711782 4.579162 0.000000 4.824052 5.846009 2.774894 3.028583 2.183408 3.925655 3.027394 3.435409 1.096389 4.857280 3.917238 2.164536 3.436372 4.703798 3.832142 2.401956 3.886377 4.729697 3.619523 3.959917 3.523555 2.454801 4.343777 0.000000 8.605138 8.723576 4.798744 3.532962 5.216987 2.202133 6.071812 5.721875 5.663459 1.105425 6.552380 6.499964 6.911736 8.057362 4.903254 3.817785 3.806436 2.528024 2.527752 6.178918 6.969530 6.312553 5.773674 5.675364 0.000000 9.250504 9.512831 4.286898 2.835124 5.171245 2.200101 5.229798 5.965282 5.678070 1.106756 7.043039 6.798873 7.418490 8.732700 4.435020 3.163359 2.600874 2.549512 3.108976 5.067578 6.232564 5.458454 5.978742 5.464722 1.787555 0.000000 8.025430 8.585925 4.301260 2.837375 4.733688 2.197861 5.309393 5.622830 4.825899 1.106594 6.446164 5.759040 6.511655 7.708197 4.787534 2.616063 3.153384 3.108256 2.546902 5.466175 6.312071 5.260237 5.942066 4.530955 1.786704 1.786321 0.000000 4.054761 2.574436 4.751908 5.746665 3.461402 5.602037 5.700417 2.187535 3.915847 6.984100 1.095118 3.436754 2.168639 2.670737 4.696540 6.084464 6.696789 5.561089 4.819759 6.630156 5.425616 6.105122 2.519511 5.012154 7.180470 7.797081 7.281281 0.000000 2.416848 4.014366 4.749091 5.200324 3.458844 5.618052 5.173393 3.915346 2.181176 6.554466 3.438271 1.093805 2.173478 2.759286 5.585103 4.681887 6.204445 6.342583 4.873073 6.229150 5.290099 4.719282 5.011971 2.503262 7.092363 7.399576 6.176745 4.331201 0.000000 0.994693 2.374709 7.524776 8.149758 6.016417 8.201163 8.106714 5.685197 5.181402 9.177675 4.443066 3.774899 3.257439 1.962952 8.074016 7.827664 9.222088 8.713746 7.231416 9.203832 7.956445 7.855601 6.605798 5.815583 9.425663 10.157124 8.907811 4.591540 3.382177 0.000000 1.2342786 0.3063940 0.2883909 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6211 LenP2D= 20826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.93D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.185905144668 -616.227763132786 -0.041857988119 -616.434626523384 -0.206863390598 -615.580560426938 0.854066096446 -616.433657199974 -0.853096773037 -616.529551327385 -0.095894127411 -616.530289586534 -0.000738259149 -616.530469171481 -0.000179584947 -616.530532710414 -0.000063538933 -616.530536826740 -0.000004116325 -616.530527023779 0.000009802961 -616.530527186673 -0.000000162895 -616.530527230852 -0.000000044178 -616.530527287362 -0.000000056510 -616.530527305527 -0.000000018165 -616.530527305695 -0.000000000168 -616.530527305768 -0.000000000073 -616.530527305759 0.000000000009 -616.530527306 18 6.140121986613e+02 -3.153975686921e+03 1.064718336369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.58786324e-01 -1.83784798e-01 4.50560448e-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 8 8 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 0.001064249 0.001660410 0.031184082 0.034691622 0.006063905 -0.062379559 -0.004058469 -0.002878948 -0.003102366 -0.002445051 -0.000029200 -0.003129268 -0.011151859 -0.002612283 -0.007961627 0.002367486 0.001817418 0.000228514 -0.000992148 -0.007042860 -0.000800108 -0.000064999 -0.000418797 -0.003930870 -0.002489026 -0.000412916 0.004720305 -0.000801232 0.005817922 -0.001897941 0.006833201 0.001061574 -0.009230960 0.003234972 0.001313014 0.012388761 0.006166914 0.001426766 -0.004458266 -0.022941267 -0.004065520 0.040206571 0.002941837 0.001832592 0.006819395 0.001787965 0.000354964 0.001250018 -0.001346517 -0.000509327 -0.001209358 -0.000838785 -0.001449248 -0.000781621 -0.000736414 -0.000564751 0.000600123 -0.006657345 -0.001057664 -0.000856608 0.003516538 -0.004075781 -0.002040862 0.001284300 0.001585302 0.006331304 -0.003089709 -0.000835314 -0.003419710 -0.002097294 -0.000412579 0.003860967 -0.000056529 0.005868241 -0.002897907 -0.006437608 -0.002834065 -0.000332889 0.002115095 0.000552817 0.006392107 0.001947077 0.000560613 0.000012943 0.000662980 0.000108969 -0.000807510 -0.002409983 -0.000825254 -0.004757661 0.062379559 0.010231814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.538225416574 -616.538279248414 -0.000053831840 -616.538252447528 0.000026800886 -616.538285356041 -0.000032908514 -616.538311238743 -0.000025882702 -616.538311068346 0.000000170397 -616.538311497956 -0.000000429610 -616.538311526891 -0.000000028934 -616.538311564912 -0.000000038022 -616.538311565587 -0.000000000675 -616.538311565722 -0.000000000135 -616.538311565730 -0.000000000008 -616.538311566 12 6.133717886081e+02 -3.130737102783e+03 1.053477417186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.806913 -18.761282 -10.034402 -9.927860 -9.925638 -9.917796 -9.917392 -9.913795 -9.912977 -9.912888 -9.895379 -9.890763 -9.890037 -9.882001 -1.011246 -0.930334 -0.793392 -0.743817 -0.700886 -0.685460 -0.674360 -0.611613 -0.603516 -0.559881 -0.547857 -0.528314 -0.507984 -0.475460 -0.444154 -0.412705 -0.411984 -0.398383 -0.396942 -0.394442 -0.384937 -0.380030 -0.371254 -0.359389 -0.348725 -0.337600 -0.333945 -0.323044 -0.315745 -0.306091 -0.295475 -0.282056 -0.281692 -0.280384 -0.272150 -0.236768 -0.231168 -0.228960 -0.087272 -0.046687 0.002744 0.041864 0.077727 0.087059 0.094576 0.096512 0.099719 0.116892 0.128321 0.137922 0.139738 0.149759 0.152081 0.155234 0.160959 0.166219 0.171073 0.176150 0.181802 0.185294 0.201307 0.204948 0.215266 0.219346 0.227282 0.232504 0.239607 0.242499 0.256177 0.264673 0.268046 0.274253 0.282970 0.295014 0.301409 0.306643 0.329187 0.332477 0.340123 0.346435 0.358035 0.361216 0.372327 0.383934 0.390205 0.394797 0.414389 0.415771 0.419314 0.427011 0.441064 0.446631 0.450446 0.462060 0.479478 0.485220 0.503535 0.517623 0.534520 0.561530 0.575283 0.595919 0.617836 0.633098 0.652539 0.653989 0.659980 0.686551 0.701272 0.732282 0.752417 0.796648 0.814265 0.831638 0.850526 0.876575 0.907128 0.916299 0.936823 0.941559 0.979637 0.985527 1.010973 1.032102 1.035249 1.042331 1.065107 1.077142 1.092026 1.115370 1.118546 1.134986 1.151391 1.182642 1.207041 1.220665 1.238647 1.258526 1.349356 1.392489 1.422122 1.492452 1.579812 1.725764 22.291255 22.469297 22.517921 22.570668 22.573040 22.613987 22.633017 22.653539 22.669589 22.689044 22.730159 22.779410 41.462891 41.546625 29.116292 29.117223 15.956844 15.953982 15.955450 15.954209 15.954419 15.958071 15.954236 15.954376 15.957966 15.958641 15.956846 15.957699 2.504433 2.848556 1.486175 1.418363 1.495226 1.607920 1.475675 1.402088 1.674626 1.456855 1.647364 1.380147 1.274631 1.461742 1.261452 1.616584 1.387895 1.659026 1.315227 1.388037 1.150065 1.224829 1.167178 1.370440 1.043489 1.304368 1.858327 1.145379 1.285792 1.329948 1.267255 1.305181 1.292126 1.146130 2.336559 1.155366 2.460481 1.374703 1.834897 1.384100 1.940068 1.575622 1.087545 1.006494 1.068346 1.106237 1.754642 1.190936 1.084857 1.067835 1.518876 1.374412 1.918969 1.306957 1.152830 1.070191 1.546506 1.100189 1.037987 1.100026 1.228305 1.103176 1.438466 1.557223 1.603223 1.381727 1.196408 1.357671 1.152121 1.457723 1.485013 1.278207 1.420971 1.370191 1.441305 1.384558 1.830107 1.376813 1.468167 1.607169 1.716907 1.526174 2.087151 1.821322 2.168925 2.003640 2.549296 1.742162 1.874721 1.747926 2.219588 1.864640 2.108110 1.877166 1.971605 2.424436 2.297298 2.292108 1.746443 1.848667 2.085553 2.673900 3.134127 2.557340 2.273180 2.141703 2.607818 2.295552 2.072861 2.356528 2.299013 2.610289 2.682101 2.960872 2.748001 2.845728 2.918649 3.016091 2.892359 2.919524 3.028114 2.999835 2.894915 2.964564 2.697192 2.843594 2.986530 2.698059 2.587622 2.766505 2.806975 2.584982 2.873272 2.721971 2.620041 2.569688 2.560557 2.766575 2.805511 2.848123 2.757877 2.995739 4.839391 5.174758 57.409961 57.409192 57.411549 57.407051 57.409996 57.400424 57.399936 57.390357 57.379801 57.380588 57.399693 57.382855 105.853758 105.841380 6.133717886081D+02 PT708S 2018-03-23T19:31:00.000+01:00 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 O O 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 -0.451741 -0.228054 -0.217030 -0.385882 0.565822 -0.350276 -0.739181 -0.457726 -0.394468 -0.706264 -0.369515 -0.354721 0.245757 0.108020 0.204806 0.196565 0.197701 0.191526 0.219229 0.220551 0.231652 0.214709 0.246443 0.241184 0.220979 0.210827 0.213469 0.267187 0.276245 0.382182 0.00000 -9.91780 -9.91739 -9.91380 -9.91298 -9.91289 -9.89538 -9.89076 -9.89004 -9.88200 -1.01125 -0.93033 -0.79339 -0.74382 -0.70089 -0.68546 -0.67436 -0.61161 -0.60352 -0.55988 -0.54786 -0.52831 -0.50798 -0.47546 -0.44415 -0.41270 -0.41198 -0.39838 -0.39694 -0.39444 -0.38494 -0.38003 -0.37125 -0.35939 -0.34872 -0.33760 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13236 0.85938 0.95260 0.89329 1.06831 1.25579 1.12022 0.29354 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2.3819 8.6941 1.8284 50.0623 -0.3857 -8.0692 15.4433 1.4019 43.9424 8.1371 -3.8003 -2.7964 7.9480 -3720.7714 -843.4293 -468.7717 107.6784 279.6520 34.9033 6.0723 -5.9184 11.9910 -788.7792 -757.4379 -230.0880 44.4024 9.5452 10.2980 0 -616.5383116 9.368E-9 1.221E-4 0.0601388,-1.5839553,1.5238165,1.7709177,6.4638721,1.3593391 C01 [X(C12H16O2)] -1.0051949 -0.1820175 0.4596725 @ 0.000150899 0.000020042 -0.000264155 0.000199184 0.000034791 -0.000215887 0.000104413 0.000082133 -0.000112590 0.000031402 -0.000005134 0.000019908 0.000006511 -0.000069350 0.000170103 0.000001182 -0.000076183 -0.000043189 -0.000038858 -0.000003763 0.000083388 -0.000109823 0.000000786 -0.000107433 -0.000117851 -0.000010751 0.000093072 -0.000052529 0.000061297 0.000047648 -0.000049779 -0.000021774 0.000030240 -0.000001302 -0.000010091 0.000104203 0.000495285 0.000115872 -0.000263377 -0.000493667 -0.000084588 0.000584979 -0.000106500 -0.000019603 -0.000058489 -0.000036644 -0.000015364 -0.000018601 0.000028426 0.000017860 0.000011263 0.000039159 0.000041958 0.000041305 -0.000020084 0.000017403 -0.000021570 0.000076297 -0.000028212 0.000006445 -0.000040293 0.000028162 0.000018445 -0.000007418 -0.000075320 -0.000077745 0.000003522 0.000007740 0.000048866 -0.000026601 -0.000003799 -0.000072160 -0.000028237 -0.000023162 0.000053768 0.000064509 0.000041345 -0.000002388 -0.000016143 0.000000963 -0.000075647 0.000024719 0.000008488 0.000030957 -0.000019009 -0.000012856 -0.000080075 -0.000060771 -0.000018890 0.000068713 176.12719999999996 AuxInfo=1/0/N:10,7,6,4,8,9,11,12,3,5,13,14,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6;s8;s9;s11s12;s1s2s13;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000281284 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:10,7,6,4,8,9,11,12,3,5,13,14,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6;s8;s9;s11s12;s1s2s13;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9276.inp" -scrdir="/scratch/" chk=000281284-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 000281284 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 16 16 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 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 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 (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| 0.000583 0.000123 0.011279 0.003445 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.198194e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.3495693366 172 400 172 52 52 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 30 30 30 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 0 176.12719999999996 AuxInfo=1/0/N:10,7,6,4,8,9,11,12,3,5,13,14,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6;s8;s9;s11s12;s1s2s13;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321796 0.000000 6.568305 6.660710 0.000000 7.183309 7.493632 1.557606 0.000000 5.073642 5.158075 1.529573 2.562727 0.000000 7.298531 7.379172 2.604435 1.545060 3.137914 0.000000 7.142630 7.444040 1.552672 2.559389 2.540640 3.957208 0.000000 4.855245 4.314401 2.565714 3.654791 1.419783 3.795424 3.619276 0.000000 4.191742 4.890627 2.569178 3.167124 1.422139 3.813622 3.148146 2.438239 0.000000 8.295823 8.565520 3.975239 2.569141 4.559640 1.543766 5.122465 5.288234 4.973515 0.000000 3.712025 2.907305 3.865875 4.839764 2.463695 4.847932 4.796533 1.408353 2.820877 6.235237 0.000000 2.784691 3.714466 3.867458 4.479824 2.464719 4.861169 4.449265 2.821600 1.407058 5.967945 2.451667 0.000000 2.407499 2.445308 4.382018 5.182508 2.852486 5.309538 5.141323 2.447883 2.447530 6.541396 1.418317 1.419728 0.000000 1.408087 1.255766 5.865625 6.627013 4.336190 6.645972 6.581858 3.790885 3.822592 7.793666 2.492255 2.542377 1.484276 0.000000 7.161092 6.904748 1.109599 2.164954 2.143233 2.782774 2.166242 2.597058 3.453134 4.216323 4.003961 4.607942 4.833038 6.280415 0.000000 6.849064 7.501111 2.191527 1.109864 2.807090 2.181314 2.835288 4.090282 2.875054 2.801349 5.082735 4.161080 5.117912 6.506194 3.086019 0.000000 8.248601 8.546759 2.176599 1.109660 3.500659 2.178607 2.700781 4.555527 4.150749 2.789635 5.824457 5.510785 6.231767 7.692108 2.520390 1.775319 0.000000 7.841455 7.607057 2.823210 2.177431 3.477093 1.109658 4.209548 3.818812 4.456585 2.181689 4.963344 5.470846 5.691811 7.020513 2.544139 3.094384 2.533006 0.000000 6.362801 6.421423 2.846207 2.180784 2.792348 1.107595 4.307876 3.265173 3.313308 2.181419 4.081789 4.119628 4.457429 5.707943 3.116730 2.535962 3.094019 1.774674 0.000000 8.236633 8.496255 2.198011 2.796102 3.500176 4.203252 1.105797 4.509877 4.181568 5.196659 5.775214 5.520525 6.206738 7.660118 2.496786 3.196495 2.475359 4.338513 4.795302 0.000000 7.036382 7.177685 2.209070 3.529950 2.777419 4.794848 1.104801 3.545239 3.432805 6.080843 4.618465 4.532001 5.038573 6.404993 2.530449 3.845845 3.731010 4.918780 5.019318 1.791864 0.000000 6.878683 7.524109 2.207138 2.827466 2.842127 4.309267 1.106044 4.114815 2.919217 5.304791 5.107218 4.198024 5.147463 6.533109 3.098777 2.653773 3.039952 4.803078 4.578106 1.786569 1.786116 0.000000 5.832191 4.977653 2.762102 3.879271 2.176484 3.887829 3.847294 1.096632 3.432920 5.411669 2.170973 3.918231 3.439837 4.662262 2.326875 4.561059 4.617037 3.593612 3.535913 4.550378 3.711782 4.579162 0.000000 4.824052 5.846009 2.774895 3.028583 2.183407 3.925655 3.027394 3.435409 1.096388 4.857280 3.917237 2.164535 3.436371 4.703798 3.832142 2.401957 3.886377 4.729697 3.619523 3.959917 3.523555 2.454802 4.343777 0.000000 8.605138 8.723576 4.798743 3.532962 5.216987 2.202133 6.071811 5.721875 5.663459 1.105425 6.552380 6.499964 6.911736 8.057362 4.903254 3.817784 3.806436 2.528024 2.527751 6.178917 6.969530 6.312552 5.773674 5.675364 0.000000 9.250503 9.512830 4.286897 2.835123 5.171244 2.200101 5.229798 5.965281 5.678069 1.106756 7.043038 6.798873 7.418489 8.732700 4.435020 3.163358 2.600873 2.549511 3.108975 5.067578 6.232563 5.458453 5.978741 5.464721 1.787554 0.000000 8.025429 8.585925 4.301259 2.837375 4.733687 2.197861 5.309394 5.622830 4.825899 1.106594 6.446163 5.759040 6.511655 7.708197 4.787534 2.616063 3.153383 3.108256 2.546901 5.466174 6.312071 5.260236 5.942066 4.530955 1.786704 1.786321 0.000000 4.054761 2.574436 4.751908 5.746664 3.461402 5.602036 5.700417 2.187535 3.915847 6.984101 1.095118 3.436754 2.168639 2.670737 4.696540 6.084464 6.696789 5.561090 4.819759 6.630156 5.425615 6.105122 2.519511 5.012153 7.180470 7.797080 7.281280 0.000000 2.416847 4.014367 4.749092 5.200324 3.458844 5.618052 5.173393 3.915347 2.181176 6.554466 3.438271 1.093805 2.173478 2.759286 5.585104 4.681888 6.204445 6.342584 4.873074 6.229150 5.290100 4.719282 5.011971 2.503262 7.092364 7.399575 6.176745 4.331200 0.000000 0.994693 2.374709 7.524776 8.149757 6.016416 8.201162 8.106714 5.685197 5.181402 9.177675 4.443066 3.774899 3.257438 1.962951 8.074016 7.827664 9.222087 8.713746 7.231416 9.203832 7.956445 7.855601 6.605797 5.815582 9.425663 10.157123 8.907810 4.591539 3.382177 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:10,7,6,4,8,9,11,12,3,5,13,14,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:30OO1CCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6;s8;s9;s11s12;s1s2s13;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2342784 0.3063940 0.2883909 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= 6786 NPrTT= 34272 LenC2= 6211 LenP2D= 20826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.93D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.204744702949 -616.209691504519 -0.004946801570 -616.408739935622 -0.199048431103 -615.617694572438 0.791045363183 -616.463117637179 -0.845423064741 -616.536696287806 -0.073578650627 -616.538021703040 -0.001325415234 -616.538225732411 -0.000204029370 -616.538245497326 -0.000019764915 -616.538318254938 -0.000072757612 -616.538317724023 0.000000530915 -616.538318557894 -0.000000833870 -616.538318564956 -0.000000007063 -616.538318616627 -0.000000051670 -616.538318617799 -0.000000001173 -616.538318617857 -0.000000000058 -616.538318617882 -0.000000000025 -616.538318617881 0.000000000001 -616.538318618 18 6.133717355813e+02 -3.130736937292e+03 1.053477313756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282477. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 3.43D+02 1.41D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 9.63D+01 1.79D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 5.01D-01 1.37D-01. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 2.91D-04 1.83D-03. 47 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 4.49D-08 3.71D-05. 6 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 3.77D-12 2.67D-07. 1 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 1.28D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.138 -17.686 98.328 1.495 0.045 126.575 317.301 -46.831 142.385 11.724 -0.329 274.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1434.800S 2018-03-23T19:37:05.000+01:00 -18.80691 -18.76128 -10.03440 -9.92786 -9.92564 -9.91780 -9.91739 -9.91379 -9.91298 -9.91289 -9.89538 -9.89076 -9.89003 -9.88200 -1.01125 -0.93033 -0.79339 -0.74382 -0.70089 -0.68546 -0.67436 -0.61161 -0.60352 -0.55988 -0.54786 -0.52831 -0.50798 -0.47546 -0.44415 -0.41271 -0.41199 -0.39838 -0.39694 -0.39444 -0.38494 -0.38003 -0.37125 -0.35939 -0.34872 -0.33760 -0.33395 -0.32305 -0.31575 -0.30609 -0.29547 -0.28206 -0.28169 -0.28038 -0.27215 -0.23677 -0.23117 -0.22896 -0.08727 -0.04669 0.00274 0.04186 0.07772 0.08706 0.09457 0.09651 0.09972 0.11689 0.12832 0.13792 0.13974 0.14975 0.15208 0.15523 0.16096 0.16622 0.17107 0.17615 0.18180 0.18529 0.20131 0.20495 0.21526 0.21935 0.22728 0.23250 0.23960 0.24249 0.25617 0.26466 0.26804 0.27425 0.28295 0.29501 0.30141 0.30664 0.32919 0.33247 0.34013 0.34642 0.35801 0.36120 0.37232 0.38393 0.39020 0.39480 0.41439 0.41576 0.41931 0.42700 0.44105 0.44663 0.45044 0.46206 0.47948 0.48522 0.50353 0.51762 0.53452 0.56153 0.57529 0.59592 0.61784 0.63309 0.65254 0.65400 0.65998 0.68656 0.70128 0.73229 0.75243 0.79664 0.81427 0.83164 0.85053 0.87657 0.90712 0.91630 0.93682 0.94155 0.97963 0.98552 1.01097 1.03210 1.03524 1.04234 1.06512 1.07714 1.09203 1.11536 1.11855 1.13499 1.15139 1.18264 1.20704 1.22067 1.23865 1.25851 1.34936 1.39249 1.42212 1.49246 1.57981 1.72576 22.29125 22.46930 22.51792 22.57067 22.57304 22.61399 22.63302 22.65354 22.66959 22.68904 22.73016 22.77941 41.46289 41.54662 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 O O 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 -0.442882 -0.254294 -0.222932 -0.370836 0.548977 -0.353322 -0.719370 -0.445696 -0.390513 -0.691362 -0.353349 -0.347753 0.249450 0.107673 0.204772 0.191751 0.193174 0.189660 0.217835 0.215899 0.229232 0.212019 0.239233 0.234490 0.218509 0.207134 0.209978 0.268936 0.270924 0.382662 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 O O C C C C C C C C C C C C -0.060220 -0.254294 -0.018160 0.014089 0.548977 0.054173 -0.062220 -0.206463 -0.156023 -0.055741 -0.084413 -0.076829 0.249450 0.107673 0.00000 -9.99387027e-01 2.04784819e-01 -4.62722988e-01 1.90137957e+02 -1.76859718e+01 9.83283297e+01 1.49499202e+00 4.53752468e-02 1.26574540e+02 -1.9521 -0.0007 0.0006 0.0007 6.0912 10.1768 28.5939 41.1609 74.7243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4864 41.1464 74.7109 75.9394 101.4112 139.6338 159.7104 194.6084 215.1189 222.0272 237.9211 284.1387 307.1652 378.2534 407.0294 413.4638 475.9674 495.8919 538.5233 573.3044 596.1513 632.1768 671.1002 694.5759 741.4517 769.9169 781.7119 858.3998 859.2295 871.2434 876.7885 929.2154 985.1720 991.1353 994.9686 1000.8904 1019.2493 1028.6062 1063.6614 1073.1620 1111.8025 1119.7455 1148.1047 1151.8970 1196.0600 1211.1256 1223.4067 1267.6700 1286.4080 1301.0930 1311.4448 1320.1778 1333.1412 1349.7043 1388.3129 1390.0806 1394.6233 1414.9688 1462.0490 1473.2911 1474.2987 1476.1121 1477.0593 1486.3949 1500.7835 1575.1086 1619.1761 1643.5107 2959.4618 2969.2911 2971.2408 2974.5477 2975.7686 3006.5335 3032.1355 3067.3444 3070.8384 3071.9562 3079.3250 3126.7066 3128.7877 3158.9540 3172.3736 3530.2990 4.6745 4.2047 1.6286 5.6631 3.7376 4.1648 2.3817 2.9998 1.3078 1.2314 2.2410 3.8558 3.9631 3.6897 2.8493 3.6153 5.3299 3.4340 2.4694 3.5055 1.2703 6.9649 3.0950 3.4322 1.2147 3.7344 4.2286 1.3362 1.3705 1.6593 1.5232 2.0209 1.4110 1.4646 1.4132 4.3426 2.4637 2.0437 2.3232 1.9020 1.8443 1.7756 1.9408 1.6543 1.1772 2.1583 1.3953 1.2647 1.1763 1.3427 1.3375 2.8483 1.6411 1.5387 1.2956 1.2694 2.8799 2.8965 1.0747 1.0544 1.0530 1.0492 1.0747 1.0820 2.4932 7.0619 6.3086 8.5547 1.0597 1.0658 1.0375 1.0755 1.0370 1.0975 1.1024 1.1008 1.0994 1.0992 1.1001 1.0889 1.0892 1.0954 1.0951 1.0641 0.0022 0.0042 0.0054 0.0192 0.0226 0.0478 0.0358 0.0669 0.0357 0.0358 0.0747 0.1834 0.2203 0.3110 0.2781 0.3641 0.7114 0.4975 0.4219 0.6789 0.2660 1.6400 0.8213 0.9756 0.3935 1.3042 1.5225 0.5801 0.5961 0.7421 0.6899 1.0281 0.8068 0.8477 0.8243 2.5631 1.5080 1.2740 1.5486 1.2906 1.3432 1.3117 1.5072 1.2932 0.9922 1.8653 1.2304 1.1975 1.1469 1.3392 1.3553 2.9248 1.7185 1.6515 1.4713 1.4452 3.3002 3.4168 1.3535 1.3484 1.3485 1.3469 1.3815 1.4085 3.3086 10.3226 9.7447 13.6144 5.4684 5.5363 5.3963 5.6065 5.4106 5.8450 5.9715 6.1022 6.1086 6.1117 6.1461 6.2722 6.2822 6.4404 6.4931 7.8137 0.3953 0.0730 0.0080 0.8100 0.0959 0.8003 0.0275 0.0873 0.1738 0.0381 0.2795 0.8062 0.8583 7.8386 0.6875 5.0272 3.8019 14.8360 53.5864 29.5145 62.6759 0.3460 5.9667 83.7558 11.3307 6.5053 0.4456 9.3858 11.8733 14.9720 12.3676 4.0431 3.8439 26.3462 5.8856 174.8767 56.6525 61.7826 5.0592 10.6553 4.9642 8.3142 2.1064 120.2091 2.7356 0.2378 0.5364 0.6003 0.7045 1.4601 0.4512 119.2455 2.2451 3.6954 7.2023 12.7427 3.6177 17.0075 0.9689 2.6523 16.4697 15.2999 1.5609 12.6562 14.2875 15.1681 76.4791 322.1767 9.3063 25.1067 35.7137 36.1835 51.3127 8.2035 34.1610 52.7411 81.3049 44.5610 34.6578 13.0188 13.5756 5.9012 1.9485 44.7684 8 8 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 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