Gaussian 09 GINC-KIMIK2027 CBGUSER 000102765 EM64L-G09RevD.01 26-Jul-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 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,9,10,13,14,5,4,6,7,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30OOCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;;s6;s2;s7;s7;s6;s6;s8s9;s8s10;s3;s4;s4;s5;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10322.inp" -scrdir="/scratch/" chk=000102765.chk nprocshared=4 mem=7GB #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 000102765 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 R31 1 1 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 3 4 5 8 4 5 15 16 17 18 19 7 11 12 20 9 10 13 14 13 21 14 22 23 24 25 26 27 28 29 30 1.4204 1.4335 1.4269 1.3609 1.4846 1.5138 1.0804 1.0822 1.0823 1.0965 1.0973 1.4911 1.5405 1.5404 1.0987 1.3949 1.3949 1.3949 1.3949 1.395 1.0867 1.3949 1.0864 1.0957 1.0954 1.0953 1.0954 1.0956 1.0953 1.086 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 1 1 4 4 5 1 1 3 3 16 2 2 2 3 3 18 7 7 7 11 11 12 6 6 9 2 2 13 7 7 13 7 7 14 6 6 6 23 23 24 6 6 6 26 26 27 8 8 9 8 8 10 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 8 5 15 5 15 15 16 17 16 17 17 3 18 19 18 19 19 11 12 20 12 20 20 9 10 10 13 14 14 13 21 21 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 29 10 30 30 117.0688 113.4596 119.487 120.1579 118.967 114.4014 117.3965 117.4229 118.2765 119.2802 114.7143 109.0063 108.8694 112.207 110.7025 106.7674 109.2855 112.4811 112.4828 108.8299 109.8101 106.4398 106.4308 120.0062 119.9894 120.0044 119.9604 120.0403 119.9993 119.9938 120.9318 119.0733 119.9998 121.2518 118.7484 110.7934 110.4992 111.9716 107.8695 107.8417 107.7065 110.5051 110.7932 111.9626 107.8765 107.7126 107.8325 120.0013 122.3414 117.6348 120.0015 120.3152 119.6833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 5 15 15 1 1 1 4 4 4 15 15 15 11 11 12 12 20 20 7 7 7 12 12 12 20 20 20 7 7 7 11 11 11 20 20 20 6 6 10 10 6 6 9 9 2 2 14 14 2 2 13 13 7 7 21 21 7 7 22 22 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 8 8 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 3 18 19 13 14 16 17 16 17 2 18 19 2 18 19 2 18 19 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 21 13 21 14 22 14 22 9 29 9 29 10 30 10 30 8 29 8 29 8 30 8 30 149.3959 -89.7495 31.3498 30.0054 -149.9509 -152.7779 -5.0092 -2.5794 145.1893 126.2267 6.5011 -112.3553 59.5271 -60.1985 -179.0549 -91.9524 148.322 29.4656 117.6836 -62.2796 -117.6906 62.3462 -0.0085 -179.9717 -55.1282 -174.6259 65.3098 178.7887 59.2909 -60.7734 63.9696 -55.5282 -175.5924 174.6334 55.1233 -65.2967 -59.2844 -178.7945 60.7855 55.5404 -63.9697 175.6103 -179.9586 -0.3508 0.0046 179.6124 179.9683 -0.0388 0.0051 179.9981 -179.952 1.8168 0.0043 -178.227 179.9616 -0.0299 0.0054 -179.9862 -0.0092 178.304 -179.6243 -1.3111 -0.0101 179.9815 179.9968 -0.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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= 6062 LenP2D= 20253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.62D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00231 0.00234 0.00425 0.00900 0.01629 0.01906 0.02155 0.02155 0.02156 0.02156 0.02158 0.02177 0.02185 0.02211 0.02288 0.03238 0.03902 0.04278 0.04894 0.05412 0.05418 0.05471 0.05472 0.05661 0.05783 0.05826 0.11023 0.12286 0.14000 0.14321 0.15945 0.15987 0.15992 0.15999 0.16000 0.16000 0.16003 0.16005 0.16028 0.16043 0.16099 0.16198 0.16831 0.18413 0.19191 0.21695 0.22338 0.22854 0.23336 0.24320 0.25002 0.27207 0.28480 0.28653 0.30174 0.30836 0.33334 0.33871 0.33943 0.34097 0.34155 0.34166 0.34184 0.34194 0.34206 0.34470 0.34678 0.35199 0.35228 0.35286 0.35494 0.35624 0.35818 0.35894 0.36683 0.41888 0.42171 0.43047 0.46470 0.46598 0.46914 0.49640 0.54854 RFO step: Lambda=-7.13449728D-08. 1 2 3 0.00140754 0.00000163 0.00000000 0.00000061 0.00000016 0.00000016 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 A51 A52 A53 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 2.85489 2.86194 2.77910 2.66397 2.82556 2.85843 2.07313 2.07130 2.07321 2.09538 2.09645 2.89334 2.93363 2.93354 2.09593 2.67198 2.68867 2.67308 2.67747 2.67526 2.07351 2.65699 2.07239 2.08783 2.09027 2.09030 2.09025 2.08780 2.09041 2.06794 2.06849 2.04481 1.98912 1.99487 2.11210 2.07242 2.01873 2.00333 2.00216 2.08480 2.07868 2.02590 1.85677 1.93513 1.92206 1.92380 1.92805 1.89811 1.94877 1.94905 1.87584 1.93227 1.87694 1.87714 2.11413 2.11624 2.05281 2.17527 2.01351 2.09441 2.12861 2.08050 2.07408 2.11973 2.09049 2.07296 1.94054 1.93139 1.93714 1.89141 1.88094 1.88029 1.93128 1.94063 1.93758 1.89135 1.88005 1.88080 2.07941 2.11880 2.08497 2.09140 2.07092 2.12086 3.11802 -1.07331 1.02828 0.02290 -3.12136 -2.70175 -0.02930 0.00291 2.67535 2.86202 0.76283 -1.33532 1.66104 -0.43816 -2.53631 -1.05630 3.12769 1.02954 2.04764 -1.09395 -2.06159 1.08000 -0.00677 3.13482 -0.98929 -3.09221 1.10428 3.11060 1.00768 -1.07902 1.06447 -1.03845 -3.12515 3.09614 0.99330 -1.10044 -1.00391 -3.10675 1.08270 1.04210 -1.06074 3.12870 3.14123 -0.00015 -0.00037 3.14144 -3.14066 -0.00055 0.00093 3.14104 3.13813 -0.00125 -0.00068 -3.14006 -3.13782 0.00324 0.00124 -3.14088 0.00025 3.13967 -3.14156 -0.00214 -0.00138 3.14076 -3.14150 0.00063 0.00004 0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00006 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00035 0.00021 0.00006 -0.00001 -0.00004 -0.00004 -0.00006 -0.00004 -0.00011 -0.00006 -0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00008 -0.00007 -0.00008 0.00011 -0.00007 0.00005 -0.00007 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00010 0.00000 -0.00019 0.00024 -0.00018 -0.00001 -0.00005 -0.00028 0.00003 -0.00017 0.00027 0.00016 -0.00015 -0.00012 -0.00013 0.00008 0.00016 0.00006 0.00010 0.00016 -0.00001 -0.00018 -0.00015 0.00002 -0.00013 0.00011 -0.00004 0.00001 0.00002 -0.00009 0.00008 0.00001 -0.00008 0.00005 0.00004 0.00002 0.00007 0.00002 -0.00009 0.00000 -0.00002 0.00008 0.00002 0.00007 -0.00008 -0.00004 -0.00006 0.00000 0.00027 -0.00027 0.00003 0.00000 -0.00003 -0.00105 -0.00119 -0.00117 0.00141 0.00124 -0.00013 0.00023 0.00001 0.00037 0.00054 0.00070 0.00053 0.00033 0.00049 0.00032 0.00024 0.00040 0.00023 -0.00069 -0.00052 -0.00058 -0.00040 -0.00061 -0.00043 0.00029 0.00035 0.00031 0.00012 0.00017 0.00014 0.00041 0.00047 0.00043 0.00003 0.00006 0.00007 0.00018 0.00021 0.00022 -0.00014 -0.00010 -0.00010 0.00012 0.00002 -0.00005 -0.00015 -0.00014 -0.00007 0.00003 0.00010 -0.00015 -0.00016 0.00002 0.00001 0.00011 0.00008 -0.00005 -0.00008 0.00003 0.00004 0.00013 0.00014 0.00002 0.00005 -0.00005 -0.00002 0.00000 -0.00007 0.00003 -0.00008 0.00006 0.00003 0.00004 0.00000 0.00000 0.00005 -0.00001 -0.00009 0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00000 0.00004 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00016 0.00004 -0.00001 -0.00008 0.00013 0.00000 0.00000 -0.00006 -0.00003 0.00006 0.00007 -0.00009 -0.00001 0.00015 -0.00015 0.00002 -0.00008 0.00003 -0.00002 -0.00004 0.00009 0.00002 0.00004 0.00000 -0.00004 0.00002 0.00006 -0.00008 0.00001 0.00006 -0.00007 0.00001 0.00004 -0.00005 0.00000 -0.00007 0.00003 0.00002 -0.00001 0.00004 -0.00009 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-0.00028 -0.00003 -0.00020 0.00033 0.00023 -0.00025 -0.00013 0.00002 -0.00006 0.00018 -0.00002 0.00013 0.00015 -0.00004 -0.00009 -0.00013 0.00006 -0.00013 0.00007 -0.00001 0.00007 -0.00006 -0.00007 0.00014 -0.00006 -0.00007 0.00008 -0.00001 0.00002 0.00000 0.00005 -0.00007 -0.00002 0.00002 -0.00001 0.00001 0.00014 -0.00007 -0.00004 -0.00003 0.00005 0.00031 -0.00037 0.00008 0.00004 -0.00012 -0.00201 -0.00198 -0.00200 0.00203 0.00195 -0.00032 0.00001 -0.00003 0.00030 0.00048 0.00062 0.00042 0.00040 0.00054 0.00035 0.00021 0.00035 0.00015 -0.00110 -0.00090 -0.00108 -0.00088 -0.00107 -0.00087 -0.00019 -0.00012 -0.00017 -0.00032 -0.00024 -0.00030 -0.00008 -0.00001 -0.00006 -0.00007 0.00002 -0.00004 -0.00003 0.00006 0.00000 -0.00024 -0.00015 -0.00021 0.00025 0.00016 0.00006 -0.00004 -0.00027 -0.00014 -0.00008 0.00005 -0.00013 -0.00013 -0.00004 -0.00004 0.00010 0.00005 0.00002 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00004 0.00010 -0.00009 -0.00003 2.85500 2.86222 2.77934 2.66395 2.82562 2.85841 2.07313 2.07125 2.07318 2.09532 2.09638 2.89325 2.93366 2.93351 2.09593 2.67192 2.68863 2.67301 2.67743 2.67538 2.07346 2.65704 2.07235 2.08785 2.09028 2.09029 2.09026 2.08783 2.09039 2.06795 2.06849 2.04475 1.98896 1.99472 2.11232 2.07217 2.01886 2.00328 2.00188 2.08477 2.07848 2.02623 1.85701 1.93488 1.92192 1.92382 1.92799 1.89830 1.94875 1.94918 1.87599 1.93223 1.87684 1.87701 2.11419 2.11611 2.05288 2.17525 2.01358 2.09435 2.12853 2.08064 2.07401 2.11966 2.09058 2.07295 1.94056 1.93139 1.93719 1.89134 1.88093 1.88031 1.93126 1.94065 1.93772 1.89128 1.88001 1.88077 2.07947 2.11912 2.08460 2.09148 2.07096 2.12075 3.11601 -1.07529 1.02628 0.02493 -3.11941 -2.70206 -0.02929 0.00288 2.67565 2.86250 0.76345 -1.33490 1.66143 -0.43761 -2.53596 -1.05609 3.12805 1.02970 2.04654 -1.09485 -2.06267 1.07913 -0.00784 3.13396 -0.98948 -3.09233 1.10411 3.11028 1.00744 -1.07932 1.06439 -1.03846 -3.12521 3.09607 0.99332 -1.10048 -1.00394 -3.10668 1.08270 1.04186 -1.06089 3.12849 3.14148 0.00001 -0.00031 3.14141 -3.14094 -0.00070 0.00085 3.14109 3.13800 -0.00137 -0.00072 -3.14010 -3.13772 0.00329 0.00126 -3.14091 0.00025 3.13968 -3.14146 -0.00204 -0.00134 3.14085 -3.14159 0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.005992 0.001407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298351e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 3 4 5 8 4 5 15 16 17 18 19 7 11 12 20 9 10 13 14 13 21 14 22 23 24 25 26 27 28 29 30 1.5107 1.5145 1.4706 1.4097 1.4952 1.5126 1.0971 1.0961 1.0971 1.1088 1.1094 1.5311 1.5524 1.5524 1.1091 1.414 1.4228 1.4145 1.4169 1.4157 1.0973 1.406 1.0967 1.1048 1.1061 1.1061 1.1061 1.1048 1.1062 1.0943 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 1 1 4 4 5 1 1 3 3 16 2 2 2 3 3 18 7 7 7 11 11 12 6 6 9 2 2 13 7 7 13 7 7 14 6 6 6 23 23 24 6 6 6 26 26 27 8 8 9 8 8 10 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 8 5 15 5 15 15 16 17 16 17 17 3 18 19 18 19 19 11 12 20 12 20 20 9 10 10 13 14 14 13 21 21 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 29 10 30 30 117.1587 113.9681 114.2978 121.0142 118.7407 115.6646 114.7824 114.7152 119.45 119.0993 116.0754 106.3852 110.8747 110.1257 110.2256 110.4692 108.754 111.6562 111.6721 107.4777 110.7109 107.5405 107.5522 121.1308 121.2518 117.6174 124.6337 115.3655 120.0007 121.9603 119.2038 118.8359 121.4518 119.7764 118.7718 111.1848 110.6604 110.9901 108.3698 107.7702 107.7327 110.654 111.1901 111.0153 108.3666 107.7186 107.7621 119.1415 121.3985 119.4598 119.8283 118.6552 121.5165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 8 8 5 5 5 5 15 15 1 1 1 4 4 4 15 15 15 11 11 12 12 20 20 7 7 7 12 12 12 20 20 20 7 7 7 11 11 11 20 20 20 6 6 10 10 6 6 9 9 2 2 14 14 2 2 13 13 7 7 21 21 7 7 22 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 5 8 8 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 3 18 19 13 14 16 17 16 17 2 18 19 2 18 19 2 18 19 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 21 13 21 14 22 14 22 9 29 9 29 10 30 10 30 8 29 8 29 8 30 8 178.6495 -61.496 58.9162 1.3122 -178.8405 -154.7986 -1.679 0.1668 153.2864 163.9817 43.7068 -76.5085 95.1703 -25.1046 -145.3198 -60.5215 179.2036 58.9884 117.3214 -62.6785 -118.1205 61.8796 -0.3879 179.6122 -56.682 -177.1705 63.2705 178.2243 57.7357 -61.8233 60.9896 -59.4989 -179.0579 177.3957 56.9119 -63.0508 -57.5196 -178.0034 62.0339 59.7078 -60.776 179.2614 179.979 -0.0085 -0.0211 179.9914 -179.9466 -0.0317 0.0535 179.9684 179.8016 -0.0713 -0.0391 -179.912 -179.7839 0.1858 0.071 -179.9593 0.0146 179.89 -179.9979 -0.1224 -0.0791 179.9521 -179.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:11,12,9,10,13,14,5,4,6,7,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30OOCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;;s6;s2;s7;s7;s6;s6;s8s9;s8s10;s3;s4;s4;s5;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.473782 0.000000 1.420359 2.394695 0.000000 1.433481 3.022160 1.484619 0.000000 2.453754 1.426913 1.513787 2.598799 0.000000 8.867880 5.641916 7.732649 8.653188 6.417617 0.000000 7.406397 4.150784 6.270248 7.163252 4.964769 1.491132 0.000000 4.722509 1.360942 3.598687 4.377952 2.378161 4.280974 2.789843 0.000000 6.581173 3.658347 5.585491 6.568292 4.152148 2.499902 1.394881 2.416208 0.000000 7.079735 3.658810 5.852586 6.588663 4.749923 2.499735 1.394934 2.416048 2.416104 0.000000 9.752220 6.391250 8.660670 9.396470 7.350238 1.540549 2.520622 5.073360 3.577582 3.098423 0.000000 9.549543 6.391783 8.302581 9.312775 7.129215 1.540442 2.520557 5.074099 3.577570 3.098964 2.520868 0.000000 5.199437 2.386252 4.244280 5.202702 2.782592 3.781736 2.416062 1.394945 1.395034 2.789826 4.742580 4.743035 0.000000 5.817751 2.387159 4.590191 5.228546 3.614553 3.781562 2.416070 1.394883 2.789915 1.394907 4.392396 4.393162 2.416053 0.000000 2.166900 2.959481 1.080421 2.219250 2.193222 7.889858 6.474668 3.979705 5.888995 6.010155 8.919042 8.264442 4.651640 4.804159 0.000000 2.157268 3.835104 2.213054 1.082236 3.527848 9.400571 7.919096 5.162423 7.434839 7.219296 10.135646 9.952568 6.102827 5.838455 2.520932 0.000000 2.157608 2.871727 2.224218 1.082291 2.800024 8.449097 6.964963 4.201256 6.406208 6.368141 9.038170 9.240961 5.060412 5.012330 3.112453 1.822638 0.000000 2.485853 2.061647 2.160418 2.898120 1.096490 6.721166 5.307443 2.880659 4.315271 5.270845 7.575428 7.610063 2.947062 4.224501 3.041344 3.951847 2.873970 0.000000 3.095571 2.103234 2.110428 3.476379 1.097264 6.081137 4.710125 2.540491 3.825378 4.676768 7.195444 6.658774 2.601417 3.742489 2.335627 4.296051 3.844758 1.789137 0.000000 9.116053 6.086000 8.067645 9.061152 6.675749 1.098671 2.118509 4.750908 2.548857 3.394182 2.130347 2.130134 3.941915 4.534515 8.258457 9.877776 8.875495 6.856591 6.254662 0.000000 7.142640 4.528198 6.262110 7.303219 4.792007 2.722966 2.164472 3.394650 1.086704 3.407068 3.818928 3.822706 2.144847 3.876504 6.579538 8.219776 7.160592 4.795027 4.358452 2.304745 0.000000 7.944525 4.525364 6.678774 7.331286 5.694530 2.728107 2.167608 3.391951 3.408857 1.086395 2.986412 2.986928 3.876034 2.140968 6.766555 7.863718 7.095943 6.271003 5.646487 3.784758 4.318374 0.000000 9.525510 6.230290 8.545199 9.187916 7.183181 2.184554 2.753590 4.977540 3.512441 3.379892 1.095689 3.482570 4.575376 4.474468 8.931946 9.986777 8.731794 7.262461 7.138162 2.496373 3.691527 3.471834 0.000000 10.781599 7.452277 9.689940 10.465880 8.361891 2.180659 3.462377 6.120369 4.439484 4.123325 1.095448 2.760156 5.696046 5.453201 9.920780 11.209747 10.120817 8.569959 8.144691 2.436176 4.488766 3.920997 1.771200 0.000000 9.826018 6.376119 8.680785 9.318425 7.479485 2.199015 2.848515 5.117122 4.100331 2.906967 1.095314 2.794185 5.084123 4.181649 8.905648 9.973288 8.938613 7.800890 7.409313 3.064309 4.568993 2.445315 1.770777 1.769060 0.000000 10.596783 7.452729 9.368013 10.390034 8.166335 2.180609 3.462336 6.120981 4.439519 4.123690 2.760148 1.095410 5.696459 5.453784 9.330630 11.042795 10.304108 8.600922 7.669853 2.436085 4.492095 3.921310 3.764906 2.546137 3.130998 0.000000 9.165584 6.231198 7.910406 9.040162 6.789305 2.184422 2.753467 4.978804 3.512437 3.380677 3.482548 1.095642 4.576190 4.475700 7.774090 9.664920 9.089441 7.324463 6.178006 2.496113 3.698298 3.472504 4.334909 3.764885 3.807626 1.771209 0.000000 9.616534 6.376398 8.308754 9.230369 7.253356 2.198832 2.848232 5.117611 4.100112 2.907292 2.794134 1.095347 5.084322 4.182204 8.222541 9.779413 9.151397 7.835605 6.867559 3.064105 4.572117 2.445710 3.807596 3.131110 2.621151 1.769125 1.770663 0.000000 4.763884 2.668624 4.038685 5.037837 2.537040 4.627665 3.383533 2.178559 2.128603 3.874903 5.603540 5.616723 1.086004 3.415211 4.548228 6.019705 4.938855 2.377058 2.309741 4.583664 2.426949 4.961229 5.337095 6.500386 6.047386 6.511915 5.360892 6.059859 0.000000 5.868634 2.635603 4.624940 5.045276 3.961416 4.649467 3.398609 2.157873 3.876480 2.151175 5.098504 5.099293 3.402854 1.086577 4.777408 5.487299 4.816058 4.669613 4.244020 5.497645 4.963079 2.455517 5.214709 6.148553 4.681554 6.149152 5.215958 4.682170 4.321955 0.000000 2.5961793 0.2413959 0.2355132 -9.94600 -9.89831 -9.89773 -9.89745 -9.89696 -9.89682 -9.89667 -9.87666 -9.87629 -1.02011 -0.99051 -0.78718 -0.73178 -0.69671 -0.68014 -0.64483 -0.61311 -0.60352 -0.57391 -0.55252 -0.53937 -0.50667 -0.48887 -0.47191 -0.44158 -0.43077 -0.41834 -0.41076 -0.39868 -0.38362 -0.37298 -0.37018 -0.36361 -0.35698 -0.34671 -0.33774 -0.32685 -0.32169 -0.29884 -0.28882 -0.28270 -0.27980 -0.26875 -0.25786 -0.22742 -0.22265 -0.18893 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3.523246 4.663055 4.571959 9.079846 9.934458 8.583386 6.948207 7.457923 2.519616 3.725937 3.548360 0.000000 10.977595 7.593290 9.883742 10.573799 8.527316 2.201185 3.510956 6.227847 4.526551 4.196253 1.106123 2.789907 5.807176 5.540135 10.277190 11.388463 10.151240 8.380922 8.612564 2.502602 4.569674 3.973186 1.792884 0.000000 9.985134 6.429150 8.778228 9.415191 7.552398 2.205388 2.843950 5.160051 4.114888 2.930847 1.106139 2.827892 5.126006 4.213552 9.102484 10.130311 9.035157 7.513062 7.785791 3.095264 4.579578 2.468446 1.786102 1.786719 0.000000 11.052799 7.594381 9.873458 10.866285 8.523673 2.201052 3.511112 6.227965 4.532414 4.190343 2.788074 1.106115 5.811761 5.535261 10.048362 11.668709 10.688365 8.649258 8.336317 2.504013 4.579904 3.961409 3.802354 2.566272 3.159966 0.000000 9.724016 6.376834 8.545829 9.676537 7.225360 2.206880 2.796658 5.082243 3.579447 3.454335 3.523232 1.104817 4.673034 4.566486 8.634164 10.477785 9.634446 7.489303 6.901824 2.518415 3.744079 3.532397 4.381894 3.802762 3.849277 1.792831 0.000000 10.067121 6.427930 8.763173 9.750554 7.544937 2.205705 2.842836 5.157761 4.118837 2.921825 2.830002 1.106196 5.128323 4.205712 8.831435 10.452190 9.651626 7.817927 7.464868 3.095626 4.587162 2.450837 3.850093 3.165633 2.654111 1.786600 1.786046 0.000000 4.794035 2.794970 4.088235 5.016254 2.586206 4.739046 3.454788 2.193472 2.173823 3.917608 5.708052 5.715745 1.094308 3.452979 4.705072 6.047467 4.846987 2.361392 2.349513 4.674589 2.483104 5.014227 5.447262 6.638145 6.108459 6.645972 5.462579 6.113749 0.000000 6.210319 2.564869 4.759196 5.506336 4.031459 4.760562 3.465652 2.166342 3.906823 2.187252 5.204295 5.196315 3.434239 1.094596 4.774697 5.993469 5.524474 4.529534 4.496744 5.593122 5.003989 2.506222 5.337181 6.255448 4.744765 6.247695 5.327350 4.733593 4.347895 0.000000 2.5316583 0.2258776 0.2211212 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= 167 167 167 168 168 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 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 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= 6013 LenP2D= 19984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.54D-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 -616.171445133470 -616.251130833536 -0.079685700066 -616.399198661314 -0.148067827778 -616.413266552034 -0.014067890720 -616.425743450757 -0.012476898723 -616.426209638540 -0.000466187783 -616.426227063528 -0.000017424988 -616.426233519418 -0.000006455890 -616.426326400030 -0.000092880612 -616.426326506708 -0.000000106678 -616.426326587650 -0.000000080942 -616.426326665785 -0.000000078135 -616.426326670926 -0.000000005141 -616.426326671057 -0.000000000131 -616.426326671092 -0.000000000035 -616.426326671095 -0.000000000003 -616.426326671 16 6.144282729381e+02 -3.135538633059e+03 1.055246425849e+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= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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. -5.93275013e-01 -1.16254341e-01 3.51728285e-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 0.052755692 0.047786281 -0.005751084 0.016588303 -0.032521819 0.001948900 -0.041469965 -0.009984861 0.000894976 -0.009742320 -0.032508683 -0.006976784 0.015029558 0.007802534 0.005654988 -0.020685420 0.000725950 0.001769151 -0.013486530 0.005338207 0.000758655 -0.012408446 0.010414043 -0.000871267 0.004076160 0.002254270 -0.000956271 0.007702445 -0.007466694 -0.000758779 0.000308638 0.001696140 -0.002778045 0.000684386 0.002351087 0.002062543 -0.005039434 0.016208393 -0.002863924 0.000697033 -0.016445806 0.000745584 0.005485857 0.000455660 0.012398479 0.008346764 -0.005363511 0.004766392 -0.002869161 -0.000135913 -0.009628395 0.005810345 0.006004616 -0.003563457 -0.008531139 0.004726499 0.002106383 0.000626570 0.006898680 -0.001139271 -0.004375323 0.005004985 -0.000443806 -0.004835027 -0.003800874 0.001102934 0.002079234 0.000832759 -0.005999737 -0.006852782 0.001131743 0.000548989 0.001239456 -0.006664926 0.001144764 -0.006918910 0.001079812 0.000347759 0.003053054 0.002609723 0.005083746 0.001116846 -0.006694643 0.000675974 0.006338825 0.002456903 -0.000720865 0.005275290 -0.004190554 0.000441470 0.052755692 0.011783339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.448602224376 -616.448631257181 -0.000029032805 -616.448631101549 0.000000155633 -616.448631440260 -0.000000338712 -616.448631479042 -0.000000038782 -616.448631487201 -0.000000008159 -616.448631487414 -0.000000000214 -616.448631487425 -0.000000000010 -616.448631487433 -0.000000000008 -616.448631487 9 6.133484296328e+02 -3.095429136898e+03 1.035880975921e+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= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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. (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 -18.793979 -18.781579 -9.965326 -9.964009 -9.962853 -9.955508 -9.907014 -9.906174 -9.905253 -9.904566 -9.903382 -9.902248 -9.881835 -9.881785 -0.973768 -0.964261 -0.778155 -0.725589 -0.694076 -0.675211 -0.644078 -0.611411 -0.609177 -0.565659 -0.546512 -0.537756 -0.505099 -0.484483 -0.461718 -0.437807 -0.424268 -0.412438 -0.401565 -0.397694 -0.380311 -0.372155 -0.364160 -0.358781 -0.350317 -0.338690 -0.337037 -0.330128 -0.319231 -0.298726 -0.289844 -0.285055 -0.281847 -0.277765 -0.266672 -0.225883 -0.222612 -0.189785 -0.037698 -0.023465 0.007207 0.027890 0.078344 0.091828 0.093304 0.096208 0.100134 0.109079 0.110207 0.113298 0.113692 0.133477 0.146377 0.149771 0.154892 0.164343 0.166559 0.172331 0.183867 0.187435 0.189598 0.195488 0.200476 0.220116 0.220394 0.222858 0.234075 0.251116 0.260251 0.270609 0.276540 0.280657 0.287935 0.296661 0.300473 0.307866 0.319579 0.323873 0.327250 0.333976 0.345038 0.350474 0.355941 0.359996 0.382434 0.390821 0.392048 0.397333 0.402600 0.408816 0.421007 0.432105 0.439183 0.450457 0.451286 0.460166 0.475446 0.487725 0.509828 0.528940 0.533766 0.572131 0.583797 0.622358 0.640619 0.654228 0.666964 0.695142 0.732440 0.764593 0.782770 0.801463 0.837955 0.847111 0.868767 0.887788 0.911936 0.924096 0.943722 0.952418 0.961246 1.000575 1.014222 1.030232 1.046703 1.064057 1.076725 1.089975 1.096965 1.109851 1.123467 1.129449 1.141124 1.164505 1.211360 1.233538 1.236781 1.274869 1.325256 1.358698 1.371262 1.494123 1.596929 1.797189 22.304222 22.410079 22.522530 22.545794 22.571899 22.589484 22.609722 22.625805 22.648381 22.685177 22.724975 22.789069 41.466034 41.562061 29.116167 29.118775 15.956826 15.957875 15.956961 15.957523 15.959041 15.954640 15.955247 15.954793 15.954775 15.954376 15.957058 15.957328 2.385425 2.454372 1.508901 1.480501 1.653730 1.618042 1.768761 1.348619 1.834661 1.478633 1.558780 1.442063 1.355304 1.461916 1.137536 1.373122 1.281241 1.291516 1.418555 1.256430 1.132355 1.181672 1.018152 1.336343 1.331749 1.567716 1.376999 1.169565 1.498359 1.234904 1.662207 1.568685 1.531091 1.573869 1.569101 1.135387 2.295701 1.670867 1.370431 1.627358 2.333130 2.042746 1.362347 1.345012 1.271378 1.103968 1.721073 1.641083 1.219654 1.106322 0.978586 1.242786 1.387471 1.091471 1.337017 1.570615 1.604556 1.332109 1.565653 1.255027 1.017101 1.071005 1.120117 1.294230 1.222263 1.182391 1.268068 1.471377 1.166716 1.430047 1.539001 1.462325 1.554768 1.594506 1.522352 1.288114 1.601290 1.411329 1.330778 1.406805 1.589100 1.686142 1.537865 1.782891 1.536208 2.155010 1.726321 2.222647 2.393229 2.347913 1.868924 1.990842 1.995403 1.957307 2.034621 2.303539 2.338625 1.543077 2.201598 1.684492 1.630218 1.902626 2.346935 3.307682 2.358437 2.434731 2.237497 1.919299 2.291027 2.625876 2.529015 2.598579 2.742044 2.845629 2.868535 2.840802 2.842280 2.835191 2.918432 3.174034 2.876795 2.952358 2.938639 2.710258 3.045236 2.743262 2.601272 2.711322 2.850247 2.562470 2.914104 2.568372 2.765111 2.629223 2.634368 2.574372 2.674195 2.740866 2.868718 2.794944 2.819265 3.042379 4.997012 5.391409 57.408428 57.413161 57.411480 57.395895 57.407268 57.402048 57.378390 57.397252 57.397003 57.380232 57.398303 57.383459 105.849608 105.841661 6.133484296328D+02 PT1534.400S 2017-07-26T14:51:19.000+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 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 -0.256141 -0.249823 -0.071411 -0.359901 -0.342781 -0.247366 0.606165 0.344174 -0.499168 -0.394916 -0.704363 -0.704566 -0.371737 -0.401060 0.245806 0.220673 0.233561 0.231023 0.219653 0.211258 0.241482 0.241734 0.229064 0.213914 0.211856 0.214402 0.227929 0.211895 0.250176 0.248470 0.00000 -9.95551 -9.90701 -9.90617 -9.90525 -9.90457 -9.90338 -9.90225 -9.88184 -9.88178 -0.97377 -0.96426 -0.77816 -0.72559 -0.69408 -0.67521 -0.64408 -0.61141 -0.60918 -0.56566 -0.54651 -0.53776 -0.50510 -0.48448 -0.46172 -0.43781 -0.42427 -0.41244 -0.40156 -0.39769 -0.38031 -0.37215 -0.36416 -0.35878 -0.35032 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-0.4629 -27.4418 2.1073 -57.0370 -15.8374 26.0889 0.4816 -6.2428 5.8501 -6172.9389 -406.7867 -329.5448 -384.8617 -5.4519 -7.6061 -3.6593 29.2983 12.1663 -1039.3560 -994.3467 -130.8318 7.3064 7.5593 -7.3903 0 -616.4486315 4.906E-9 2.977E-5 -2.2081744,2.5981072,-0.3899329,-6.3194653,-0.8388421,-0.6688256 C01 [X(C12H16O2)] -0.5539048 -0.216755 -0.1656047 @ 0.000027334 0.000056530 -0.000013196 -0.000092123 -0.000019050 -0.000033858 -0.000080365 -0.000018274 0.000032266 0.000045630 -0.000076200 -0.000031147 0.000068850 0.000080369 -0.000000530 0.000058203 -0.000014755 0.000011562 0.000022693 0.000024137 -0.000005946 0.000026597 -0.000011343 0.000011342 -0.000078486 0.000020419 -0.000012124 -0.000051202 -0.000011169 0.000016918 -0.000004018 -0.000003773 0.000009456 -0.000002170 -0.000008654 -0.000020935 0.000081625 -0.000077100 0.000011781 0.000014593 0.000043133 -0.000001018 0.000028352 -0.000005776 -0.000014736 -0.000005951 0.000012263 0.000014750 -0.000014972 0.000020992 0.000015582 -0.000007276 -0.000030864 0.000008446 -0.000000402 -0.000018236 -0.000004897 -0.000016697 -0.000003578 0.000005195 0.000018002 -0.000007679 -0.000001466 0.000012214 0.000005453 0.000000585 -0.000002764 -0.000001308 -0.000004709 -0.000001383 0.000001283 -0.000002390 -0.000000509 0.000003637 -0.000001689 0.000000686 0.000004009 0.000003394 -0.000000775 0.000006391 0.000006314 -0.000004731 0.000009707 0.000006540 -0.000030659 0.000024562 -0.000006504 -0.000010297 -0.000005126 0.000001011 176.12719999999996 AuxInfo=1/0/N:11,12,9,10,13,14,5,4,6,7,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30OOCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;;s6;s2;s7;s7;s6;s6;s8s9;s8s10;s3;s4;s4;s5;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000102765 EM64L-G09RevD.01 26-Jul-2017 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:11,12,9,10,13,14,5,4,6,7,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30OOCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;;s6;s2;s7;s7;s6;s6;s8s9;s8s10;s3;s4;s4;s5;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10962.inp" -scrdir="/scratch/" chk=000102765-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 000102765 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| 0.000134 0.000043 0.091620 0.031379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.437750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.7511008763 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:11,12,9,10,13,14,5,4,6,7,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30OOCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;;s6;s2;s7;s7;s6;s6;s8s9;s8s10;s3;s4;s4;s5;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.754754 0.000000 1.510743 2.388685 0.000000 1.514472 3.352205 1.495223 0.000000 2.535144 1.470638 1.512615 2.618087 0.000000 9.169514 5.790350 8.056445 8.927474 6.663107 0.000000 7.677399 4.259627 6.533308 7.418550 5.161261 1.531093 0.000000 4.958637 1.409711 3.711368 4.644930 2.458189 4.384283 2.853192 0.000000 6.750348 3.765945 5.780019 6.692807 4.303330 2.565537 1.413954 2.440370 0.000000 7.381903 3.690104 6.076048 6.920256 4.899527 2.574662 1.422785 2.442572 2.426672 0.000000 9.922047 6.513001 8.809416 9.485160 7.476453 1.552410 2.551183 5.163726 3.631376 3.166690 0.000000 10.004057 6.514212 8.797526 9.808320 7.471693 1.552360 2.551381 5.163768 3.637492 3.160129 2.554279 0.000000 5.342443 2.500953 4.373096 5.315559 2.888671 3.878133 2.474382 1.414532 1.415685 2.823502 4.826490 4.831048 0.000000 6.135526 2.388738 4.768223 5.609490 3.731771 3.872835 2.467553 1.416857 2.812387 1.406021 4.472723 4.467542 2.452065 0.000000 2.202230 2.714382 1.097053 2.239804 2.220118 8.384812 6.864990 4.055187 6.233510 6.279719 9.207187 8.952082 4.869623 4.936378 0.000000 2.210583 4.103172 2.246923 1.096085 3.570221 9.775925 8.259891 5.457388 7.635584 7.627958 10.288689 10.596509 6.270153 6.268698 2.561656 0.000000 2.210573 3.477547 2.243847 1.097095 2.828572 8.649218 7.187027 4.583148 6.451791 6.763556 9.073885 9.667916 5.145362 5.541870 3.166407 1.860687 0.000000 2.685158 2.134101 2.162684 2.723879 1.108828 6.648236 5.204941 2.775336 4.218069 5.125359 7.346449 7.648884 2.862703 4.098255 3.120874 3.797228 2.525852 0.000000 2.939061 2.125154 2.166200 3.470894 1.109393 6.607930 5.165947 2.745606 4.184999 5.085540 7.614007 7.300662 2.834922 4.062523 2.577404 4.386172 3.798484 1.803119 0.000000 9.347041 6.232674 8.361877 9.243337 6.898411 1.109120 2.143462 4.833366 2.599689 3.456057 2.162860 2.162971 4.014474 4.611005 8.763058 10.162999 8.932555 6.779309 6.739958 0.000000 7.268495 4.661914 6.463096 7.360753 4.952754 2.763504 2.171914 3.429565 1.097255 3.424588 3.857727 3.867895 2.169451 3.909611 6.979154 8.360406 7.076548 4.732692 4.703800 2.331156 0.000000 8.289395 4.547945 6.926875 7.722890 5.856053 2.784722 2.185577 3.429324 3.426402 1.096664 3.045602 3.032672 3.920057 2.159606 7.047780 8.342825 7.574836 6.124836 6.083497 3.840072 4.339568 0.000000 9.576270 6.371772 8.564043 9.104195 7.231290 2.206867 2.794558 5.079412 3.567545 3.461662 1.104831 3.523246 4.663055 4.571959 9.079846 9.934458 8.583385 6.948206 7.457923 2.519616 3.725937 3.548360 0.000000 10.977595 7.593290 9.883743 10.573799 8.527316 2.201185 3.510957 6.227847 4.526552 4.196254 1.106123 2.789908 5.807176 5.540135 10.277190 11.388463 10.151240 8.380922 8.612564 2.502603 4.569674 3.973186 1.792884 0.000000 9.985133 6.429150 8.778229 9.415190 7.552398 2.205388 2.843950 5.160050 4.114888 2.930846 1.106139 2.827892 5.126006 4.213552 9.102484 10.130310 9.035156 7.513062 7.785791 3.095264 4.579578 2.468446 1.786102 1.786720 0.000000 11.052798 7.594381 9.873459 10.866285 8.523673 2.201052 3.511112 6.227965 4.532415 4.190343 2.788074 1.106116 5.811761 5.535261 10.048362 11.668709 10.688365 8.649258 8.336317 2.504013 4.579904 3.961409 3.802355 2.566273 3.159966 0.000000 9.724015 6.376834 8.545829 9.676536 7.225359 2.206879 2.796658 5.082243 3.579447 3.454336 3.523231 1.104817 4.673034 4.566486 8.634165 10.477784 9.634445 7.489303 6.901823 2.518415 3.744080 3.532397 4.381894 3.802762 3.849276 1.792831 0.000000 10.067120 6.427930 8.763174 9.750554 7.544937 2.205706 2.842836 5.157761 4.118837 2.921826 2.830002 1.106196 5.128323 4.205712 8.831436 10.452190 9.651626 7.817927 7.464868 3.095627 4.587163 2.450837 3.850093 3.165634 2.654111 1.786599 1.786046 0.000000 4.794034 2.794969 4.088235 5.016254 2.586205 4.739046 3.454787 2.193472 2.173823 3.917608 5.708052 5.715745 1.094308 3.452980 4.705071 6.047467 4.846987 2.361392 2.349513 4.674589 2.483104 5.014227 5.447262 6.638145 6.108458 6.645972 5.462579 6.113750 0.000000 6.210318 2.564868 4.759196 5.506335 4.031459 4.760563 3.465652 2.166342 3.906823 2.187252 5.204296 5.196315 3.434239 1.094596 4.774697 5.993469 5.524474 4.529534 4.496743 5.593122 5.003989 2.506222 5.337180 6.255448 4.744765 6.247696 5.327350 4.733594 4.347894 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:11,12,9,10,13,14,5,4,6,7,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30OOCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;;s6;s2;s7;s7;s6;s6;s8s9;s8s10;s3;s4;s4;s5;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5316581 0.2258776 0.2211212 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= 6013 LenP2D= 19984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.54D-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 -616.213758440558 -616.280704634170 -0.066946193612 -616.411549329317 -0.130844695147 -616.144659328844 0.266890000473 -616.418290899930 -0.273631571086 -616.448352140518 -0.030061240588 -616.448565513022 -0.000213372504 -616.448576729119 -0.000011216097 -616.448578073542 -0.000001344423 -616.448582117554 -0.000004044012 -616.448582152126 -0.000000034572 -616.448582226101 -0.000000073975 -616.448582275300 -0.000000049199 -616.448582277673 -0.000000002372 -616.448582277741 -0.000000000069 -616.448582277778 -0.000000000036 -616.448582277768 0.000000000010 -616.448582278 17 6.133486445173e+02 -3.095429662587e+03 1.035881334915e+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=113282505. 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= 2.77D+02 1.11D+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= 9.15D+01 1.95D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.74D-01 6.42D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 7.26D-05 7.75D-04. 51 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 7.38D-09 9.95D-06. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 3.93D-13 6.22D-08. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 3.10D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 417 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.162 0.509 120.858 1.107 -1.051 92.014 298.302 -1.746 250.426 -1.584 -5.478 142.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1288.900S 2017-07-26T14:56:54.000+02:00 -18.79397 -18.78158 -9.96533 -9.96401 -9.96284 -9.95551 -9.90701 -9.90616 -9.90524 -9.90455 -9.90337 -9.90224 -9.88184 -9.88179 -0.97376 -0.96426 -0.77815 -0.72559 -0.69407 -0.67520 -0.64407 -0.61141 -0.60918 -0.56565 -0.54651 -0.53775 -0.50510 -0.48448 -0.46172 -0.43780 -0.42427 -0.41243 -0.40156 -0.39769 -0.38031 -0.37215 -0.36416 -0.35878 -0.35032 -0.33869 -0.33704 -0.33012 -0.31923 -0.29873 -0.28984 -0.28505 -0.28185 -0.27776 -0.26667 -0.22588 -0.22261 -0.18978 -0.03769 -0.02346 0.00721 0.02789 0.07835 0.09183 0.09330 0.09621 0.10014 0.10908 0.11021 0.11330 0.11370 0.13348 0.14637 0.14977 0.15490 0.16435 0.16656 0.17234 0.18387 0.18744 0.18961 0.19549 0.20048 0.22012 0.22040 0.22287 0.23408 0.25112 0.26026 0.27061 0.27654 0.28066 0.28794 0.29668 0.30049 0.30786 0.31959 0.32388 0.32726 0.33399 0.34504 0.35047 0.35596 0.36000 0.38245 0.39083 0.39209 0.39733 0.40260 0.40882 0.42107 0.43211 0.43920 0.45046 0.45128 0.46018 0.47545 0.48771 0.50984 0.52892 0.53378 0.57213 0.58379 0.62237 0.64062 0.65422 0.66699 0.69515 0.73242 0.76459 0.78275 0.80146 0.83796 0.84710 0.86877 0.88778 0.91194 0.92410 0.94372 0.95242 0.96124 1.00057 1.01422 1.03023 1.04669 1.06406 1.07673 1.08998 1.09696 1.10985 1.12345 1.12945 1.14113 1.16451 1.21136 1.23354 1.23680 1.27487 1.32524 1.35869 1.37127 1.49412 1.59693 1.79718 22.30423 22.41008 22.52254 22.54580 22.57191 22.58949 22.60973 22.62580 22.64839 22.68518 22.72498 22.78908 41.46603 41.56208 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 -0.298453 -0.270109 -0.053328 -0.350315 -0.311318 -0.235720 0.557855 0.341580 -0.473681 -0.377490 -0.692433 -0.692727 -0.344454 -0.393874 0.249692 0.227454 0.222483 0.214951 0.223214 0.207607 0.230871 0.230570 0.226977 0.211279 0.209611 0.211235 0.227271 0.209414 0.245965 0.245871 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 -0.298453 -0.270109 0.196364 0.099623 0.126846 -0.028113 0.557855 0.341580 -0.242810 -0.146920 -0.044567 -0.044806 -0.098489 -0.148003 0.00000 -5.53175040e-01 1.87313583e-01 2.00345212e-01 1.97161954e+02 5.09248830e-01 1.20858400e+02 1.10685430e+00 -1.05116116e+00 9.20143644e+01 -14.6965 -8.1399 0.0005 0.0006 0.0008 4.2739 24.1549 45.1447 50.3935 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 23.2335 44.9573 50.3795 85.4983 96.8232 118.6889 181.2694 206.1678 215.1080 230.3967 247.3226 305.7167 321.4751 401.1430 405.8780 420.0949 458.4886 468.3018 543.0017 554.4524 633.4581 687.4332 736.0727 749.4467 796.3685 812.2990 813.5869 835.2759 889.4012 898.7107 915.5466 937.0381 953.1423 960.8015 967.1195 986.2555 1002.6187 1028.8786 1051.1134 1097.9938 1112.4839 1113.3166 1114.2191 1138.8485 1153.8728 1179.1362 1209.5158 1217.6273 1225.6363 1238.6850 1289.8151 1308.8367 1326.8781 1348.2901 1376.6682 1387.7211 1395.6740 1414.1102 1419.9221 1465.5640 1467.4579 1473.8806 1478.2293 1482.4683 1486.0771 1501.5556 1585.2931 1621.6387 2961.9873 2973.0997 2975.8035 2978.2134 3023.9517 3065.5318 3071.5666 3072.3492 3076.5958 3080.9861 3115.5142 3119.1620 3123.5347 3156.5514 3162.0224 3181.3075 4.3979 3.0671 3.5822 4.7211 3.1584 3.6698 2.8806 1.1960 3.6826 3.1183 1.1248 3.3463 3.6472 2.3726 3.4850 3.2944 3.0087 4.4248 2.3010 3.3061 6.8811 4.0446 3.4396 6.7607 4.4302 5.1771 1.3460 1.5815 2.5542 1.1959 1.1861 1.3793 1.4756 1.3673 2.3427 3.1079 2.8206 1.4289 1.5366 1.3660 1.3458 2.5222 1.4199 1.5219 1.7515 1.2844 1.3963 1.8365 2.8676 1.4638 1.5222 1.3215 1.7244 1.3772 1.1969 3.1188 1.2563 2.1877 2.5356 1.0451 1.0511 1.2046 1.0495 1.1978 1.1191 2.0708 6.8750 6.5211 1.0556 1.0348 1.0364 1.0830 1.1068 1.0999 1.0532 1.0991 1.1004 1.0996 1.0919 1.0889 1.0886 1.0940 1.0953 1.1191 0.0014 0.0037 0.0054 0.0203 0.0174 0.0305 0.0558 0.0300 0.1004 0.0975 0.0405 0.1843 0.2221 0.2249 0.3383 0.3425 0.3726 0.5717 0.3997 0.5988 1.6268 1.1261 1.0980 2.2373 1.6554 2.0126 0.5249 0.6501 1.1904 0.5691 0.5858 0.7135 0.7899 0.7437 1.2910 1.7811 1.6706 0.8912 1.0002 0.9703 0.9814 1.8419 1.0386 1.1630 1.3739 1.0522 1.2035 1.6043 2.5380 1.3233 1.4920 1.3338 1.7887 1.4751 1.3365 3.5386 1.4418 2.5775 3.0120 1.3226 1.3336 1.5417 1.3512 1.5510 1.4561 2.7508 10.1799 10.1037 5.4565 5.3894 5.4074 5.6597 5.9631 6.0899 5.8544 6.1124 6.1370 6.1499 6.2445 6.2420 6.2578 6.4224 6.4523 6.6734 0.0525 0.0510 3.7970 2.4457 0.7228 4.3178 1.4919 0.5757 4.8321 1.3934 0.3224 9.5078 2.9224 0.8620 0.0488 0.1464 0.6973 7.7615 26.2843 2.0581 0.6502 6.7392 2.3089 8.1355 27.4028 16.0980 17.1898 54.8611 1.7626 6.2240 2.9440 0.0988 0.0854 0.5480 23.1175 85.1255 12.4042 0.5644 18.0652 4.0962 8.1141 1.4673 19.3049 1.7905 2.2152 91.0710 41.6092 68.0247 123.3926 8.6258 12.0708 0.9785 1.2229 11.0965 16.1266 23.1519 5.8053 6.0736 1.4007 3.0798 2.8730 21.9477 15.7145 10.9212 13.8765 130.9284 10.5555 41.4746 33.9302 32.6338 38.8792 18.0165 29.8543 0.5953 25.4534 105.2406 25.6400 42.0155 16.3972 18.2898 21.7008 17.5017 4.6966 30.5357 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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