Gaussian 09 GINC-KIMIK2068 CBGUSER 000226914 EM64L-G09RevD.01 8-Jan-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:6,12,5,4,14,13,11,10,8,3,7,9,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s7;s1s2s7;s7;s8;s8;s10;s11s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3682.inp" -scrdir="/scratch/" chk=000226914.chk nprocshared=4 mem=3800MB #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 000226914 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 13 14 3 9 9 4 5 15 6 16 17 18 19 20 21 22 23 8 9 10 11 12 13 24 14 25 26 27 28 14 29 30 1.4248 1.3603 1.2212 1.5301 1.5228 1.0976 1.5229 1.097 1.0961 1.0957 1.0926 1.0959 1.0946 1.0946 1.0947 1.3806 1.4848 1.3815 1.3949 1.4941 1.3949 1.0861 1.3948 1.0869 1.0949 1.0955 1.095 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 18 18 19 4 4 4 21 21 22 8 8 9 7 7 11 1 1 2 7 7 13 8 8 14 8 8 8 26 26 27 10 10 14 11 11 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 4 5 15 5 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 11 12 12 2 7 7 13 24 24 14 25 25 26 27 28 27 28 28 14 29 29 13 30 30 115.9364 109.1222 108.8469 109.1658 111.224 108.5701 109.8827 112.2667 109.729 109.9959 108.0023 109.1863 107.5268 111.4555 113.2724 110.5787 107.5908 108.1231 105.5147 111.4759 110.9408 110.0956 108.3701 107.7853 108.0504 120.1367 122.0221 117.8412 118.9918 122.1148 118.8934 126.0924 110.6419 123.2657 118.9793 121.3937 119.627 120.0044 120.9714 119.0242 110.4217 111.865 110.5728 107.368 109.3023 107.189 119.9993 119.9989 120.0018 120.0031 120.0095 119.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 7 11 11 11 7 7 24 24 8 8 25 25 10 10 29 29 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 3 3 3 9 9 4 4 4 4 4 4 4 4 4 5 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 15 2 7 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 1 2 1 2 13 24 13 24 14 25 14 25 26 27 28 26 27 28 14 29 14 29 13 30 13 30 11 30 11 30 179.4825 -58.9696 60.9702 0.0009 -179.9392 -58.2782 61.8293 179.9256 -178.3731 -58.2656 59.8307 60.606 -179.2865 -61.1902 -42.0716 79.4295 -162.3736 78.1861 -160.3128 -42.1159 -161.566 -40.0649 78.132 62.5419 -58.3336 -177.89 -58.5631 -179.4386 61.005 -175.2013 63.9233 -55.6332 -179.9808 -0.0225 -0.0117 179.9466 -90.0871 89.9709 89.9425 -89.9995 0.0049 179.9951 179.9747 -0.035 0.0201 -179.9859 -179.9396 0.0544 62.825 -177.6615 -58.2724 -117.2167 2.2968 121.6859 -0.0065 179.9929 -179.9969 0.0025 -0.022 179.9919 179.9839 -0.0022 0.0152 -179.9988 -179.9843 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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= 6346 LenP2D= 21223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00269 0.00355 0.00424 0.00465 0.00846 0.01686 0.01928 0.02138 0.02150 0.02159 0.02160 0.02193 0.02227 0.02313 0.02564 0.03578 0.04017 0.04821 0.05166 0.05479 0.05588 0.05595 0.05621 0.05742 0.07173 0.07280 0.08190 0.08582 0.12341 0.15225 0.15548 0.15850 0.15903 0.15986 0.15991 0.15999 0.16003 0.16008 0.16029 0.16047 0.16117 0.16302 0.18211 0.19395 0.21972 0.22049 0.22592 0.24360 0.24854 0.25139 0.27381 0.29581 0.30116 0.30611 0.31642 0.33273 0.33655 0.33949 0.34059 0.34105 0.34140 0.34178 0.34231 0.34250 0.34280 0.34348 0.34402 0.34684 0.35175 0.35249 0.35266 0.35291 0.37999 0.40761 0.43110 0.44894 0.46369 0.46646 0.48363 0.49881 0.59408 0.81692 0.94537 RFO step: Lambda=-1.87022505D-08. 1 2 0.00164356 0.00000093 0.00000057 0.00000005 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 2.85405 2.63772 2.38174 2.90312 2.90018 2.09127 2.91491 2.09299 2.09435 2.08771 2.08370 2.08918 2.08657 2.09026 2.08799 2.71049 2.83486 2.69183 2.68537 2.87033 2.65620 2.06879 2.66618 2.07176 2.08560 2.08583 2.08518 2.67122 2.06930 2.07100 2.03671 1.84503 1.89339 1.86610 1.99186 1.93996 1.92118 1.98161 1.89791 1.87484 1.92374 1.91838 1.86302 1.93290 1.93140 1.91908 1.90220 1.89063 1.88652 1.93274 1.93994 1.93816 1.88157 1.88704 1.88220 2.20072 2.09131 1.99115 2.04904 2.17962 2.05452 2.13043 1.99269 2.16003 2.12132 2.04953 2.11234 2.13628 2.06553 2.08137 1.94652 1.92211 1.94866 1.89782 1.84766 1.89873 2.07869 2.09895 2.10555 2.08972 2.09209 2.10138 2.66201 -1.47789 0.59354 -0.01473 3.13540 -1.12707 1.02125 3.03133 3.07685 -1.05802 0.95207 0.89155 3.03987 -1.23323 -1.04505 1.06640 -3.13394 1.00663 3.11808 -1.08226 -3.08135 -0.96990 1.11294 1.04494 -1.04608 -3.14151 -1.08913 3.10304 1.00761 -3.13790 1.05426 -1.04117 -3.14012 -0.00199 -0.00217 3.13596 -0.06293 3.08737 3.08212 -0.05076 0.00425 -3.13669 -3.14057 0.00168 -0.00138 3.13980 -3.13976 0.00142 1.06081 -3.11365 -1.00236 -2.08426 0.02447 2.13576 -0.00268 3.13964 3.13824 -0.00263 0.00296 -3.14046 -3.13822 0.00155 -0.00089 -3.14065 3.13998 0.00022 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00002 -0.00003 0.00007 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00009 0.00009 -0.00001 -0.00008 0.00003 -0.00003 0.00000 0.00005 0.00000 0.00000 0.00007 0.00001 0.00000 0.00012 -0.00011 0.00023 0.00008 -0.00013 -0.00003 -0.00002 0.00006 -0.00005 0.00001 -0.00003 -0.00005 0.00007 0.00011 0.00006 -0.00011 0.00002 0.00010 -0.00019 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00015 -0.00015 0.00001 -0.00010 0.00010 0.00003 -0.00010 0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00011 0.00011 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00097 0.00088 0.00102 -0.00027 -0.00040 -0.00051 -0.00055 -0.00049 -0.00065 -0.00069 -0.00063 -0.00049 -0.00053 -0.00047 -0.00132 -0.00118 -0.00144 -0.00137 -0.00123 -0.00150 -0.00154 -0.00140 -0.00166 -0.00017 -0.00017 -0.00019 -0.00013 -0.00012 -0.00015 -0.00016 -0.00015 -0.00018 0.00027 0.00036 0.00021 0.00030 0.00064 0.00051 0.00070 0.00057 -0.00027 -0.00027 -0.00032 -0.00033 -0.00003 0.00004 -0.00011 -0.00004 -0.00050 -0.00054 -0.00038 -0.00041 -0.00045 -0.00029 0.00012 0.00013 0.00013 0.00013 -0.00012 -0.00015 -0.00019 -0.00022 0.00007 0.00011 0.00006 0.00010 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00003 -0.00005 0.00005 0.00000 0.00001 -0.00007 -0.00006 0.00007 0.00000 0.00010 -0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00009 0.00013 0.00014 -0.00005 0.00003 0.00021 0.00012 0.00007 0.00018 0.00009 0.00004 0.00013 0.00003 -0.00001 -0.00038 -0.00037 -0.00034 -0.00039 -0.00038 -0.00036 -0.00035 -0.00033 -0.00031 -0.00021 -0.00022 -0.00021 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 -0.00019 0.00003 0.00000 0.00022 0.00025 0.00033 0.00007 0.00015 -0.00002 -0.00011 0.00015 0.00006 0.00006 0.00006 -0.00014 -0.00014 -0.00036 -0.00038 -0.00038 -0.00014 -0.00016 -0.00016 -0.00002 -0.00005 0.00007 0.00004 -0.00011 0.00004 -0.00010 0.00004 0.00008 -0.00006 0.00011 -0.00003 -0.00016 0.00004 -0.00003 0.00007 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00005 0.00002 0.00006 0.00009 -0.00001 -0.00007 0.00002 -0.00005 0.00000 0.00006 -0.00001 -0.00002 0.00006 0.00000 0.00000 0.00012 -0.00016 0.00026 0.00004 -0.00008 -0.00004 -0.00001 -0.00001 -0.00011 0.00008 -0.00004 0.00005 0.00002 0.00011 0.00004 -0.00010 0.00004 0.00006 -0.00016 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00012 -0.00012 0.00001 -0.00006 0.00004 0.00003 -0.00008 0.00006 0.00001 -0.00003 0.00002 0.00002 0.00003 0.00001 -0.00007 -0.00010 0.00011 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00106 0.00101 0.00116 -0.00031 -0.00037 -0.00030 -0.00044 -0.00042 -0.00047 -0.00060 -0.00059 -0.00037 -0.00050 -0.00048 -0.00170 -0.00154 -0.00178 -0.00177 -0.00161 -0.00185 -0.00188 -0.00173 -0.00197 -0.00039 -0.00038 -0.00040 -0.00021 -0.00021 -0.00022 -0.00025 -0.00025 -0.00026 0.00008 0.00039 0.00021 0.00052 0.00090 0.00084 0.00077 0.00072 -0.00028 -0.00038 -0.00017 -0.00026 0.00004 0.00010 -0.00025 -0.00018 -0.00086 -0.00092 -0.00076 -0.00055 -0.00061 -0.00045 0.00010 0.00007 0.00020 0.00017 -0.00022 -0.00011 -0.00029 -0.00018 0.00015 0.00004 0.00018 0.00007 2.85389 2.63776 2.38171 2.90318 2.90020 2.09128 2.91490 2.09298 2.09435 2.08769 2.08372 2.08920 2.08660 2.09026 2.08800 2.71044 2.83488 2.69189 2.68547 2.87032 2.65614 2.06881 2.66613 2.07176 2.08566 2.08582 2.08516 2.67128 2.06930 2.07100 2.03683 1.84487 1.89365 1.86613 1.99177 1.93992 1.92118 1.98160 1.89780 1.87493 1.92371 1.91843 1.86304 1.93301 1.93144 1.91898 1.90224 1.89069 1.88636 1.93275 1.93994 1.93817 1.88156 1.88702 1.88220 2.20070 2.09130 1.99118 2.04903 2.17974 2.05440 2.13045 1.99264 2.16007 2.12135 2.04944 2.11239 2.13630 2.06550 2.08139 1.94654 1.92214 1.94866 1.89775 1.84756 1.89884 2.07869 2.09896 2.10553 2.08970 2.09212 2.10136 2.66307 -1.47688 0.59470 -0.01504 3.13503 -1.12737 1.02081 3.03091 3.07639 -1.05862 0.95149 0.89119 3.03937 -1.23371 -1.04675 1.06485 -3.13573 1.00487 3.11647 -1.08411 -3.08323 -0.97163 1.11097 1.04455 -1.04646 3.14128 -1.08934 3.10283 1.00738 -3.13816 1.05401 -1.04143 -3.14004 -0.00160 -0.00196 3.13648 -0.06203 3.08821 3.08290 -0.05005 0.00397 -3.13707 -3.14073 0.00141 -0.00134 3.13990 -3.14001 0.00124 1.05994 -3.11457 -1.00312 -2.08481 0.02385 2.13531 -0.00258 3.13971 3.13844 -0.00246 0.00273 -3.14057 -3.13851 0.00137 -0.00074 -3.14061 3.14016 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.006798 0.001644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.260041e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 13 14 3 9 9 4 5 15 6 16 17 18 19 20 21 22 23 8 9 10 11 12 13 24 14 25 26 27 28 14 29 30 1.5103 1.3958 1.2604 1.5363 1.5347 1.1067 1.5425 1.1076 1.1083 1.1048 1.1026 1.1055 1.1042 1.1061 1.1049 1.4343 1.5001 1.4245 1.421 1.5189 1.4056 1.0948 1.4109 1.0963 1.1037 1.1038 1.1034 1.4135 1.095 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 18 18 19 4 4 4 21 21 22 8 8 9 7 7 11 1 1 2 7 7 13 8 8 14 8 8 8 26 26 27 10 10 14 11 11 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 4 5 15 5 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 11 12 12 2 7 7 13 24 24 14 25 25 26 27 28 27 28 28 14 29 29 13 30 30 116.6951 105.7124 108.4832 106.9195 114.1249 111.1516 110.0757 113.5379 108.7421 107.4206 110.2224 109.9151 106.7429 110.7471 110.661 109.9553 108.988 108.3251 108.0899 110.7379 111.1503 111.0486 107.8057 108.1193 107.8419 126.0918 119.8234 114.0845 117.4012 124.8833 117.7153 122.0648 114.1729 123.7604 121.5428 117.4293 121.028 122.4001 118.346 119.2539 111.5276 110.1289 111.6498 108.7373 105.8629 108.7893 119.1001 120.2608 120.6391 119.7319 119.8677 120.4003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 7 11 11 11 7 7 24 24 8 8 25 25 10 10 29 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 3 3 3 9 9 4 4 4 4 4 4 4 4 4 5 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 15 2 7 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 1 2 1 2 13 24 13 24 14 25 14 25 26 27 28 26 27 28 14 29 14 29 13 30 13 30 11 30 11 152.5219 -84.6771 34.0075 -0.844 179.6454 -64.5763 58.5131 173.6826 176.2908 -60.6198 54.5497 51.0823 174.1717 -70.6588 -59.8769 61.1 -179.5617 57.6758 178.6527 -62.009 -176.5482 -55.5713 63.767 59.8707 -59.9359 180.0048 -62.4024 177.791 57.7317 -179.7887 60.4047 -59.6545 -179.9154 -0.1139 -0.1242 179.6773 -3.6057 176.8932 176.5927 -2.9084 0.2435 -179.719 -179.9413 0.0962 -0.079 179.8973 -179.895 0.0813 60.7797 -178.399 -57.4308 -119.4194 1.4019 122.3701 -0.1533 179.8879 179.8078 -0.151 0.1693 -179.9352 -179.8068 0.0887 -0.0512 -179.9461 179.9074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:6,12,5,4,14,13,11,10,8,3,7,9,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s7;s1s2s7;s7;s8;s8;s10;s11s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301879 0.000000 1.424775 2.718796 0.000000 2.408238 4.223601 1.530132 0.000000 2.398065 2.777472 1.522812 2.519389 0.000000 2.903183 4.901278 2.535074 1.522931 3.881818 0.000000 2.340762 2.384371 3.663000 4.733545 4.191417 4.959889 0.000000 3.180105 3.252243 4.474588 5.436349 4.690265 5.815632 1.380600 0.000000 1.360269 1.221162 2.361279 3.671307 2.839747 4.171383 1.484850 2.483804 0.000000 3.149470 3.220851 4.436723 5.395386 5.251070 5.254302 1.381451 2.416002 2.455431 0.000000 4.405171 4.516483 5.768142 6.619953 6.072666 6.811899 2.391345 1.394882 3.758100 2.789613 0.000000 3.436861 3.464462 4.444246 5.368049 4.205021 6.089632 2.516278 1.494116 2.920448 3.793514 2.488392 0.000000 4.383234 4.493983 5.738929 6.586488 6.515607 6.339588 2.391958 2.789782 3.739502 1.394921 2.415836 4.283714 0.000000 4.894438 5.020664 6.303022 7.123083 6.863239 7.041831 2.761550 2.416026 4.246205 2.415856 1.394844 3.775038 1.394679 0.000000 2.064373 2.706175 1.097634 2.148451 2.158863 2.768590 4.005982 5.037585 2.646730 4.541096 6.301085 5.190442 5.911805 6.670039 0.000000 2.677567 4.645104 2.162828 1.096952 2.747764 2.134298 4.847347 5.286658 3.963743 5.649495 6.418451 5.035079 6.720573 7.057340 3.059380 0.000000 3.357248 4.841067 2.165589 1.096102 2.763952 2.148942 5.697298 6.412289 4.504998 6.369393 7.643755 6.234062 7.607928 8.173675 2.488657 1.768880 0.000000 2.549393 3.106768 2.177178 2.935455 1.095686 4.297282 4.056940 4.234168 2.959765 5.277101 5.582199 3.480173 6.409446 6.537360 3.062390 2.746281 3.344334 0.000000 2.856573 2.262607 2.197137 3.468405 1.092574 4.705849 4.179925 4.716702 2.788080 5.225015 6.107527 4.256761 6.508136 6.881508 2.430164 3.811725 3.665355 1.765736 0.000000 3.334129 3.773146 2.166367 2.641439 1.095904 4.108969 5.273671 5.760392 3.907549 6.295072 7.136274 5.187699 7.574500 7.938599 2.624288 2.876999 2.441233 1.774415 1.742204 0.000000 2.621247 4.772988 2.824855 2.176684 4.218358 1.094562 4.322979 5.135287 3.838990 4.506081 5.991642 5.579644 5.462195 6.134590 3.177855 2.477325 3.070307 4.455981 4.996898 4.675514 0.000000 3.258690 4.899423 2.783909 2.170062 4.205072 1.094637 5.196286 6.239649 4.332672 5.307868 7.240710 6.646995 6.455280 7.334667 2.567087 3.056689 2.521749 4.832133 4.850789 4.412348 1.775246 0.000000 3.909420 5.964068 3.480828 2.159456 4.674351 1.094681 5.946234 6.708415 5.217889 6.227500 7.645848 6.915042 7.227761 7.879041 3.753988 2.472738 2.455881 5.018089 5.582353 4.723749 1.768721 1.771762 0.000000 3.236585 3.274708 4.319897 5.258551 5.313620 4.954281 2.156684 3.402762 2.668730 1.086131 3.875727 4.672006 2.150217 3.397578 4.178215 5.707573 6.156328 5.553373 5.262166 6.286957 4.298180 4.793989 5.947998 0.000000 5.236390 5.350633 6.551951 7.343719 6.701253 7.619471 3.385201 2.165044 4.645467 3.876391 1.086892 2.702451 3.394111 2.144302 7.176111 7.013638 8.354210 6.070791 6.753035 7.731061 6.802448 8.136495 8.394468 4.962468 0.000000 2.994148 3.621630 3.870695 4.572211 3.635604 5.369238 2.852537 2.138428 2.928057 4.153999 3.192776 1.094919 4.782956 4.398402 4.771317 4.098067 5.426365 2.787849 3.947708 4.535478 4.920661 6.047233 6.105381 4.925219 3.430551 0.000000 4.483361 4.512962 5.483183 6.308472 5.164500 7.022204 3.424275 2.156783 4.003601 4.572458 2.584584 1.095515 4.789064 3.977663 6.269070 5.858085 7.169357 4.333231 5.224020 6.086612 6.464653 7.643439 7.782652 5.539763 2.331562 1.764971 0.000000 3.620583 3.007861 4.406388 5.531324 3.896592 6.411497 2.825693 2.140396 2.869465 4.136095 3.221018 1.095023 4.785442 4.419719 5.041764 5.321754 6.278446 3.258463 3.696061 4.860383 6.045841 6.864911 7.297865 4.897162 3.475640 1.786214 1.763025 0.000000 5.192709 5.305638 6.493947 7.278300 7.390876 6.846769 3.378773 3.875842 4.608177 2.154123 3.400051 5.369755 1.086060 2.153937 6.548646 7.488485 8.283416 7.369084 7.375176 8.426116 5.949188 6.851629 7.698473 2.474865 4.288294 5.849064 5.853404 5.851631 0.000000 5.949905 6.088043 7.365810 8.127748 7.930934 7.974571 3.847683 3.400344 5.332316 3.400060 2.154226 4.641610 2.153843 1.086132 7.736582 8.020750 9.192269 7.566464 7.955345 9.002692 7.018782 8.277400 8.761728 4.293426 2.465423 5.285202 4.648842 5.315576 2.480598 0.000000 1.2070704 0.4084835 0.3666491 -9.90976 -9.90474 -9.90206 -9.90121 -9.89969 -9.89489 -9.88747 -9.87760 -9.87690 -1.03584 -0.95394 -0.79845 -0.74024 -0.71063 -0.69648 -0.66393 -0.62881 -0.60671 -0.56915 -0.54992 -0.53582 -0.49989 -0.48020 -0.43969 -0.43194 -0.42134 -0.40383 -0.39792 -0.38836 -0.38217 -0.38080 -0.37388 -0.36871 -0.35448 -0.34150 -0.32587 -0.32260 -0.31676 -0.31157 -0.30359 -0.30231 -0.29879 -0.28141 -0.25833 -0.23975 -0.22369 -0.21427 -0.04028 -0.03671 -0.03167 0.07551 0.08277 0.09669 0.10128 0.10683 0.11543 0.12693 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8.161867 8.183444 3.810824 2.528184 2.535991 4.965122 5.668090 4.953214 1.788538 1.786974 0.000000 3.955836 2.376780 4.933281 6.189122 5.448413 6.302970 2.159695 3.448411 2.571903 1.094758 3.891198 4.773591 2.181874 3.432855 4.679448 6.580000 7.009997 5.932580 4.830929 6.335218 5.714422 6.237707 7.359345 0.000000 5.012537 5.859456 6.508871 6.950428 7.126510 6.891633 3.432000 2.168106 4.770736 3.893167 1.096329 2.675079 3.432183 2.168939 7.018733 6.603082 8.039927 6.855441 7.070453 8.211897 5.909041 7.501843 7.491881 4.987521 0.000000 2.517360 4.426058 3.727336 3.690380 4.679285 3.580677 2.964738 2.180689 3.204319 4.295223 3.253698 1.103652 4.925801 4.500720 4.395889 3.329696 4.783386 4.469186 5.081169 5.612231 2.691769 4.380179 4.111204 5.056372 3.439131 0.000000 3.851704 5.515409 5.170544 5.264217 5.786293 5.336923 3.505647 2.163173 4.261048 4.634483 2.569382 1.103775 4.836352 3.980195 5.921919 4.694630 6.316107 5.339860 6.038119 6.797040 4.475055 6.170046 5.781602 5.603333 2.252563 1.794157 0.000000 2.521994 4.363754 3.710151 4.024525 4.073742 4.546175 2.946054 2.182043 3.165321 4.281678 3.272297 1.103427 4.926615 4.515133 4.583353 3.456162 5.006499 3.573867 4.330181 5.097618 3.942053 5.369792 5.152740 5.034215 3.468821 1.761062 1.794558 0.000000 5.844670 4.822152 7.101817 8.189346 7.628912 8.148200 3.459603 3.968498 4.627973 2.173955 3.439932 5.484679 1.095024 2.185147 7.014810 8.383553 9.136411 7.890085 7.048591 8.614226 7.333075 8.214540 9.101968 2.521738 4.341944 6.003203 5.906097 6.003830 0.000000 6.225780 6.134971 7.701495 8.475340 8.283669 8.369028 3.934160 3.465730 5.426685 3.428616 2.175243 4.691946 2.183351 1.095927 7.926190 8.374467 9.538482 8.243411 7.934028 9.366078 7.394223 8.717425 9.139015 4.349331 2.492415 5.376037 4.627162 5.396909 2.526184 0.000000 1.2762914 0.3894590 0.3405896 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= 169 169 169 169 169 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 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 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= 6313 LenP2D= 21101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.10D-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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.160874441889 -616.192967302782 -0.032092860893 -616.373642236197 -0.180674933415 -615.694795109151 0.678847127046 -616.441894814859 -0.747099705709 -616.504686924169 -0.062792109309 -616.506417183556 -0.001730259387 -616.506476087591 -0.000058904036 -616.506489320099 -0.000013232508 -616.506340859029 0.000148461070 -616.506340348796 0.000000510234 -616.506341183365 -0.000000834569 -616.506341193093 -0.000000009729 -616.506341243299 -0.000000050206 -616.506341244592 -0.000000001292 -616.506341244665 -0.000000000073 -616.506341244677 -0.000000000012 -616.506341245 17 6.144523055446e+02 -3.225994842970e+03 1.100406399119e+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= 498073600 MDV= 387279294 LenX= 387279294 LenY= 387249269 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. -2.68948854e-01 -2.36734089e-01 6.61722797e-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 0.014788042 -0.019129378 0.016408623 -0.013648032 0.024387231 -0.041011213 -0.041346578 0.015410173 -0.000265136 0.008986203 -0.005624058 0.002973690 -0.012457316 0.013948620 -0.005014365 -0.001184190 -0.005506114 0.001890321 -0.023522257 -0.002092198 -0.007035677 0.012177738 0.019249551 0.018623283 0.031875081 -0.015052639 0.019319850 0.007123059 -0.016218510 -0.008231276 0.010202414 -0.001783120 0.003063632 -0.002553003 0.006425054 0.002544947 0.005965154 -0.011855030 -0.006296720 0.011405286 -0.003837158 0.003236410 -0.000009924 -0.002339399 -0.007912713 0.000662113 0.006222259 0.005245548 -0.004387056 0.004710701 -0.003657150 0.001858562 0.000689631 0.006600332 0.004167750 0.000039123 -0.003797642 -0.006778264 -0.000397070 0.004055258 0.005709062 -0.001000534 0.000417545 -0.001018577 -0.004284699 -0.006501764 -0.004005266 -0.004724462 0.003871234 -0.004364771 -0.002449962 -0.003622014 0.001068750 0.004950699 0.003933609 -0.007953507 0.001336226 0.002667521 0.003635906 0.001194218 0.002766758 -0.005225091 0.005099545 -0.003404455 0.002681763 -0.005376344 -0.002544236 0.006146947 -0.001992354 0.001675799 0.041346578 0.010859443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.532859288321 -616.532876236935 -0.000016948615 -616.532904968787 -0.000028731852 -616.532904142409 0.000000826378 -616.532905229045 -0.000001086636 -616.532905226243 0.000000002802 -616.532905242539 -0.000000016295 -616.532905243652 -0.000000001114 -616.532905243702 -0.000000000050 -616.532905243711 -0.000000000009 -616.532905244 10 6.133593499141e+02 -3.193386971525e+03 1.084930393314e+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= 498073600 MDV= 387279294 LenX= 387279294 LenY= 387249269 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 -18.797164 -18.748756 -10.022348 -9.957710 -9.929020 -9.924384 -9.914564 -9.909098 -9.908764 -9.908259 -9.900811 -9.889043 -9.888132 -9.884456 -0.997475 -0.918601 -0.785620 -0.731046 -0.702818 -0.690320 -0.661347 -0.624556 -0.594320 -0.567255 -0.537826 -0.531910 -0.495495 -0.469488 -0.432155 -0.418672 -0.411707 -0.394862 -0.390897 -0.382129 -0.379494 -0.376018 -0.366840 -0.362207 -0.353871 -0.340646 -0.331174 -0.319029 -0.315970 -0.305539 -0.303781 -0.301592 -0.297087 -0.277407 -0.248749 -0.230723 -0.223352 -0.221280 -0.080253 -0.038638 0.006526 0.057622 0.077796 0.089111 0.099288 0.104230 0.110160 0.124974 0.130786 0.133716 0.134689 0.142239 0.147263 0.155971 0.161015 0.165308 0.170259 0.178780 0.182462 0.188189 0.191044 0.202731 0.205816 0.216482 0.219586 0.233731 0.236457 0.237448 0.251113 0.263258 0.277588 0.281405 0.289243 0.291968 0.300717 0.314398 0.326049 0.329225 0.339635 0.347995 0.354425 0.365943 0.368367 0.371873 0.377055 0.390603 0.394965 0.405861 0.408755 0.417116 0.421768 0.431012 0.439379 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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 1.13241 0.85924 0.94698 0.92351 0.99469 1.23577 1.18222 0.19546 0.46039 0.37385 1.13252 0.85918 0.97245 0.86229 1.28431 1.03870 1.05642 0.43094 0.38181 0.25406 1.17452 0.81402 0.75053 0.53659 0.65988 0.93972 0.92119 0.00769 0.07621 0.05343 1.17429 0.81423 0.72567 0.62224 0.90265 0.88736 0.87276 0.15806 0.10813 0.11300 1.17423 0.81430 0.72599 0.69429 0.92476 0.87040 0.92402 0.22087 0.13912 0.22071 1.17425 0.81437 0.72446 0.68822 0.92667 0.86789 0.91081 0.23152 0.14417 0.20702 1.17434 0.81385 0.74712 0.51541 0.87772 0.82354 0.90613 -0.00544 0.18940 -0.10784 1.17445 0.81385 0.75938 0.42205 0.91574 0.75639 0.88270 -0.08733 0.14130 -0.14732 1.17461 0.81374 0.80205 0.26120 0.88880 0.73712 0.82044 0.05345 0.16475 0.09189 1.17441 0.81399 0.75622 0.55636 0.92145 0.75577 0.92475 0.03325 0.21371 0.17889 1.17440 0.81404 0.75422 0.53518 0.90849 0.78820 0.91403 0.05870 0.24497 0.21052 1.17419 0.81425 0.72539 0.72663 0.92579 0.92149 0.88381 0.19158 0.23130 0.18812 1.17440 0.81416 0.75363 0.53256 0.92375 0.78364 0.90516 0.04565 0.22988 0.07814 1.17444 0.81412 0.75959 0.52019 0.93890 0.76058 0.89588 0.14682 0.20247 0.00729 0.51185 0.25860 0.51174 0.28160 0.51160 0.29180 0.50849 0.27524 0.50846 0.23815 0.50807 0.27895 0.50975 0.25970 0.51028 0.27747 0.51095 0.27300 0.51002 0.21496 0.51658 0.25304 0.50683 0.25251 0.51340 0.27488 0.50662 0.25389 0.51547 0.25004 0.51569 0.25408 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 -0.304518 -0.272659 0.066215 -0.378393 -0.708694 -0.689375 0.065780 0.368783 0.191952 -0.328798 -0.402773 -0.782558 -0.240974 -0.220278 0.229550 0.206653 0.196601 0.216275 0.253389 0.212980 0.230546 0.212249 0.216051 0.275024 0.230388 0.240659 0.211723 0.239481 0.234490 0.230230 0.00000 -1.00150884e-01 3.02387007e-01 8.28670910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2546 0.7686 2.1063 2.2565 -68.7735 -85.7564 -86.1756 -2.4744 -1.3076 0.6157 11.4617 -5.5212 -5.9405 -2.4744 -1.3076 0.6157 32.0443 18.6757 17.4017 -0.3456 -0.4591 -1.4175 21.8624 8.3244 -0.6804 10.5997 -3021.4165 -429.4730 -903.5876 47.8626 95.1857 99.4385 -9.9561 61.7554 -11.0230 -648.3936 -668.4027 -218.1087 17.5254 23.7517 20.7846 0 -616.5329052 4.713E-9 1.294E-5 8.521467,-4.1048839,-4.4165831,-1.8396217,-0.9721972,0.4577242 C01 [X(C12H16O2)] -0.1001509 0.302387 0.8286709 @ -0.000029193 -0.000028400 0.000001991 0.000005837 -0.000000266 0.000017348 0.000036736 0.000019285 -0.000013467 -0.000007220 0.000002104 0.000010288 0.000000388 0.000005109 0.000019101 -0.000005202 0.000004071 -0.000003977 0.000010871 0.000009078 0.000010173 -0.000044576 0.000007471 -0.000027654 -0.000012145 0.000008803 -0.000020120 0.000033388 -0.000001489 0.000003013 0.000030740 -0.000005365 0.000000529 0.000028178 0.000027009 -0.000011033 -0.000023210 -0.000004956 -0.000014682 -0.000000844 0.000010622 0.000026078 -0.000004259 -0.000006268 0.000007433 0.000002964 -0.000003058 -0.000003340 0.000001751 0.000001606 0.000001847 -0.000007350 -0.000002870 -0.000005608 -0.000000689 0.000002820 -0.000006194 0.000000830 -0.000007552 -0.000014927 0.000006855 -0.000000882 0.000002597 -0.000000276 0.000002001 0.000002364 0.000001865 0.000000525 0.000003586 -0.000005781 -0.000010101 0.000002156 -0.000002677 -0.000000953 0.000000490 -0.000013806 -0.000008489 0.000011343 -0.000003513 -0.000009936 0.000004145 -0.000002218 -0.000011945 -0.000002600 0.000001941 0.000000165 0.000001746 0.000000615 0.000001860 -0.000002631 176.12719999999996 AuxInfo=1/0/N:6,12,5,4,14,13,11,10,8,3,7,9,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s7;s1s2s7;s7;s8;s8;s10;s11s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000226914 EM64L-G09RevD.01 8-Jan-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:6,12,5,4,14,13,11,10,8,3,7,9,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s7;s1s2s7;s7;s8;s8;s10;s11s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5233.inp" -scrdir="/scratch/" chk=000226914-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 000226914 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| 0.000216 0.000048 0.092798 0.031590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.5642920059 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:6,12,5,4,14,13,11,10,8,3,7,9,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s7;s1s2s7;s7;s8;s8;s10;s11s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324803 0.000000 1.510296 2.757840 0.000000 2.428532 4.156778 1.536264 0.000000 2.471027 3.289789 1.534710 2.577357 0.000000 2.984688 4.544124 2.575289 1.542503 3.954847 0.000000 2.431798 2.437290 3.823035 4.807471 4.490612 4.956535 0.000000 2.919901 3.760550 4.429726 5.075317 5.102194 5.156940 1.434331 0.000000 1.395820 1.260362 2.474551 3.678890 3.197154 4.028299 1.500145 2.615874 0.000000 3.695602 2.793925 4.928228 6.045216 5.508114 6.119467 1.424455 2.473582 2.454294 0.000000 4.334477 4.875445 5.843968 6.469769 6.473629 6.444039 2.439821 1.421039 3.866884 2.796862 0.000000 2.761123 4.445916 4.127260 4.374393 4.796905 4.525633 2.618460 1.518911 3.186893 3.902302 2.516768 0.000000 4.895557 4.198657 6.231093 7.249751 6.798683 7.231776 2.469746 2.873489 3.778315 1.405602 2.442717 4.389810 0.000000 5.150265 5.066256 6.616207 7.429822 7.213282 7.370003 2.838325 2.481638 4.331081 2.430313 1.410883 3.839920 1.413546 0.000000 2.116247 2.384755 1.106651 2.193560 2.178529 2.782426 4.014883 4.881155 2.556532 4.886668 6.244416 4.843855 6.253286 6.834041 0.000000 2.629850 4.720319 2.163383 1.107563 2.822747 2.187942 4.928676 4.913349 4.015923 6.278421 6.267822 3.937169 7.378041 7.370648 3.093516 0.000000 3.387189 4.815757 2.146596 1.108284 2.754759 2.184544 5.793852 6.143841 4.549936 6.973971 7.548851 5.444144 8.231472 8.481265 2.569347 1.778263 0.000000 2.723444 4.009788 2.185655 2.829649 1.104768 4.287888 4.678408 5.006823 3.628645 5.815731 6.337672 4.469134 6.991707 7.214743 3.099816 2.625133 3.084383 0.000000 2.731320 2.792969 2.182967 3.526146 1.102649 4.754383 4.217383 5.028869 2.961849 5.017106 6.316018 5.024764 6.312734 6.874306 2.497791 3.816559 3.772695 1.796959 0.000000 3.438684 4.063027 2.176164 2.851197 1.105548 4.258593 5.531245 6.180331 4.164077 6.495930 7.562847 5.824109 7.821558 8.289595 2.541284 3.219496 2.575733 1.791863 1.787487 0.000000 2.653507 4.297554 2.842030 2.191956 4.292795 1.104166 4.225267 4.283237 3.575953 5.395998 5.491285 3.701328 6.393447 6.431232 3.103747 2.552934 3.105605 4.541572 4.956314 4.832537 0.000000 3.430763 4.434244 2.849703 2.198650 4.262987 1.106120 5.238135 5.677411 4.197317 6.223102 6.942236 5.294397 7.392434 7.706505 2.608346 3.112895 2.542941 4.832544 4.941780 4.439136 1.785955 0.000000 3.963365 5.645420 3.531134 2.196456 4.767423 1.104919 5.915456 5.942468 5.080916 7.116576 7.171717 5.121372 8.161867 8.183444 3.810824 2.528184 2.535991 4.965122 5.668090 4.953215 1.788538 1.786974 0.000000 3.955835 2.376780 4.933281 6.189122 5.448413 6.302970 2.159695 3.448411 2.571903 1.094758 3.891198 4.773592 2.181874 3.432856 4.679448 6.580000 7.009997 5.932579 4.830929 6.335218 5.714423 6.237708 7.359345 0.000000 5.012537 5.859456 6.508872 6.950429 7.126511 6.891633 3.432000 2.168106 4.770736 3.893168 1.096329 2.675079 3.432183 2.168940 7.018733 6.603083 8.039928 6.855441 7.070454 8.211897 5.909042 7.501844 7.491881 4.987521 0.000000 2.517361 4.426058 3.727336 3.690380 4.679286 3.580677 2.964738 2.180689 3.204319 4.295223 3.253698 1.103652 4.925801 4.500721 4.395889 3.329696 4.783386 4.469186 5.081170 5.612231 2.691769 4.380179 4.111203 5.056372 3.439131 0.000000 3.851704 5.515409 5.170544 5.264217 5.786293 5.336922 3.505647 2.163172 4.261048 4.634483 2.569382 1.103775 4.836352 3.980195 5.921919 4.694630 6.316106 5.339860 6.038118 6.797039 4.475055 6.170046 5.781601 5.603333 2.252564 1.794157 0.000000 2.521994 4.363754 3.710151 4.024525 4.073742 4.546175 2.946054 2.182043 3.165321 4.281679 3.272297 1.103427 4.926615 4.515134 4.583353 3.456162 5.006499 3.573866 4.330181 5.097617 3.942053 5.369792 5.152739 5.034214 3.468822 1.761062 1.794558 0.000000 5.844669 4.822152 7.101817 8.189346 7.628912 8.148199 3.459602 3.968497 4.627973 2.173955 3.439932 5.484680 1.095024 2.185146 7.014810 8.383553 9.136410 7.890085 7.048590 8.614225 7.333075 8.214540 9.101968 2.521737 4.341944 6.003203 5.906097 6.003829 0.000000 6.225780 6.134971 7.701495 8.475340 8.283670 8.369028 3.934159 3.465730 5.426685 3.428616 2.175243 4.691947 2.183351 1.095926 7.926190 8.374467 9.538482 8.243411 7.934028 9.366078 7.394223 8.717425 9.139014 4.349331 2.492415 5.376037 4.627163 5.396909 2.526184 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:6,12,5,4,14,13,11,10,8,3,7,9,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s7;s1s2s7;s7;s8;s8;s10;s11s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2762913 0.3894590 0.3405896 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= 6313 LenP2D= 21101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.10D-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= 168 168 168 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.206894903684 -616.197516481942 0.009378421742 -616.376023799777 -0.178507317835 -615.864752797040 0.511271002737 -616.493864045371 -0.629111248331 -616.530497452205 -0.036633406834 -616.532678636396 -0.002181184191 -616.532751907665 -0.000073271268 -616.532761716385 -0.000009808720 -616.532876566193 -0.000114849808 -616.532876163284 0.000000402909 -616.532876795499 -0.000000632215 -616.532876814735 -0.000000019237 -616.532876850681 -0.000000035945 -616.532876851578 -0.000000000897 -616.532876851625 -0.000000000047 -616.532876851648 -0.000000000023 -616.532876852 17 6.133595099277e+02 -3.193387109344e+03 1.084930430558e+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=113282463. 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= 3.05D+02 1.12D+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= 1.16D+02 2.66D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 4.42D-01 9.13D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.16D-04 8.23D-04. 50 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.56D-08 1.55D-05. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 2.45D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 6.00D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.209 1.101 135.387 6.780 -11.443 88.990 306.257 8.690 277.383 12.886 -43.934 139.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1469.900S Mon Jan 8 16:42:11 2018 -18.79714 -18.74875 -10.02234 -9.95770 -9.92903 -9.92439 -9.91457 -9.90910 -9.90877 -9.90826 -9.90080 -9.88904 -9.88814 -9.88445 -0.99747 -0.91860 -0.78562 -0.73104 -0.70282 -0.69032 -0.66134 -0.62456 -0.59432 -0.56725 -0.53783 -0.53191 -0.49549 -0.46949 -0.43216 -0.41867 -0.41170 -0.39486 -0.39090 -0.38213 -0.37949 -0.37602 -0.36684 -0.36221 -0.35387 -0.34065 -0.33117 -0.31903 -0.31597 -0.30554 -0.30378 -0.30159 -0.29709 -0.27740 -0.24875 -0.23073 -0.22335 -0.22128 -0.08025 -0.03864 0.00653 0.05763 0.07782 0.08912 0.09929 0.10423 0.11016 0.12498 0.13079 0.13372 0.13469 0.14224 0.14726 0.15597 0.16102 0.16531 0.17027 0.17878 0.18246 0.18819 0.19104 0.20274 0.20582 0.21648 0.21958 0.23373 0.23644 0.23744 0.25112 0.26328 0.27758 0.28138 0.28924 0.29197 0.30071 0.31441 0.32605 0.32923 0.33965 0.34800 0.35443 0.36593 0.36837 0.37188 0.37705 0.39062 0.39495 0.40585 0.40876 0.41712 0.42177 0.43102 0.43939 0.45746 0.46307 0.47060 0.48864 0.50134 0.51768 0.52618 0.55935 0.56397 0.60040 0.60602 0.62005 0.63975 0.69010 0.71596 0.74061 0.74660 0.77423 0.83568 0.85879 0.86287 0.88701 0.89304 0.92600 0.93839 0.96653 0.97560 0.98920 1.01093 1.01969 1.03824 1.05135 1.06981 1.07721 1.10399 1.11085 1.11945 1.13422 1.15224 1.17652 1.19106 1.21309 1.23310 1.24595 1.28544 1.32563 1.36489 1.38954 1.46524 1.69736 1.80274 22.28651 22.47916 22.50391 22.57092 22.59916 22.60249 22.63384 22.64239 22.65886 22.68137 22.69515 22.77848 41.53688 41.57792 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 -0.304574 -0.272699 0.066449 -0.378230 -0.708716 -0.689448 0.065729 0.368771 0.192037 -0.328793 -0.402772 -0.782536 -0.240976 -0.220270 0.229451 0.206576 0.196545 0.216265 0.253366 0.212981 0.230546 0.212244 0.216058 0.275017 0.230378 0.240671 0.211724 0.239467 0.234499 0.230239 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 -0.304574 -0.272699 0.295900 0.024891 -0.026103 -0.030601 0.065729 0.368771 0.192037 -0.053776 -0.172394 -0.090674 -0.006477 0.009969 0.00000 -1.73478496e-01 8.33147547e-01 -2.53400626e-01 1.86209055e+02 1.10078044e+00 1.35387470e+02 6.77957899e+00 -1.14431969e+01 8.89901749e+01 -12.1133 -0.0009 -0.0004 0.0005 2.7870 7.2502 21.4685 42.4493 64.7504 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 20.2126 42.3989 64.7018 100.1070 107.3267 137.5868 179.6883 189.1603 202.8725 211.8942 231.2850 275.5608 305.5018 353.9830 381.3211 413.9754 431.9417 476.6537 500.4499 509.0374 542.0974 642.7513 680.7489 737.6223 748.2576 767.6571 789.8900 813.3413 826.3830 865.0661 886.1867 964.9639 975.9549 991.6456 995.5542 1004.3376 1036.0484 1037.3271 1046.4399 1064.9524 1107.7624 1116.3529 1129.0393 1176.1093 1178.8102 1210.5961 1231.7568 1261.3433 1283.7832 1296.3176 1331.0715 1357.2773 1373.0972 1383.0156 1388.1493 1403.1465 1429.5366 1452.0575 1458.7644 1464.7433 1469.4622 1474.3891 1475.9885 1478.2023 1485.2857 1568.5767 1592.6784 1615.4689 2981.7579 2984.2907 2989.6152 2992.4950 3019.1047 3040.2167 3076.9949 3080.5678 3084.7107 3088.7000 3090.1806 3102.1486 3123.2731 3138.5901 3152.9167 3168.4873 3.5110 4.0923 4.3780 3.7573 1.8647 3.3276 1.0847 2.0592 1.0756 1.5627 2.9815 3.4804 4.2220 3.7573 3.1277 3.0137 3.2867 3.0518 3.3358 3.8951 5.3938 6.3543 4.6540 1.8978 1.8157 5.2597 1.9150 1.9955 3.8059 2.3011 1.3101 1.2624 1.3781 1.4184 1.6593 1.3415 3.3781 3.3905 1.5726 2.7666 1.8347 1.7829 2.1934 1.0749 1.9660 2.4992 2.6813 1.2507 1.4665 1.3289 1.3088 1.7083 6.1347 1.2249 1.2160 1.2798 2.0196 1.0782 1.0469 1.0604 1.2227 1.0710 2.0855 1.0546 1.0569 7.6030 8.3115 6.5944 1.0425 1.0498 1.0399 1.0363 1.0878 1.0983 1.0997 1.0964 1.0988 1.0998 1.1008 1.1004 1.0863 1.0898 1.0940 1.0999 0.0008 0.0043 0.0108 0.0222 0.0127 0.0371 0.0206 0.0434 0.0261 0.0413 0.0940 0.1557 0.2322 0.2774 0.2680 0.3043 0.3613 0.4085 0.4922 0.5947 0.9339 1.5467 1.2707 0.6084 0.5989 1.8262 0.7040 0.7778 1.5314 1.0146 0.6062 0.6926 0.7733 0.8218 0.9690 0.7972 2.1364 2.1496 1.0146 1.8487 1.3265 1.3091 1.6473 0.8760 1.6096 2.1580 2.3969 1.1724 1.4240 1.3157 1.3663 1.8542 6.8147 1.3804 1.3806 1.4846 2.4316 1.3394 1.3125 1.3405 1.5556 1.3717 2.6768 1.3576 1.3738 11.0216 12.4219 10.1396 5.4607 5.5084 5.4759 5.4675 5.8417 5.9812 6.1347 6.1305 6.1605 6.1820 6.1934 6.2390 6.2435 6.3252 6.4078 6.5060 0.1520 1.9931 0.2621 0.6648 0.6446 1.2559 0.4270 1.7517 0.3819 0.8163 1.7342 4.7636 1.3191 4.8676 6.4127 2.6853 1.1685 0.4057 6.7122 0.4132 1.3572 3.6238 15.2682 49.8461 4.1398 1.5365 24.8034 17.1789 5.8844 25.3257 0.6206 8.5220 0.9167 44.7948 4.7063 0.3026 80.7760 133.3923 10.3740 61.3178 32.2043 50.4234 8.2765 3.0596 20.4095 3.5745 239.4180 7.5000 47.2815 4.9727 5.4137 3.4643 21.2176 20.3536 19.5323 13.7335 22.9290 4.1799 12.5099 11.7613 22.2102 11.9989 9.3096 18.7391 8.5428 46.1117 141.5295 36.6671 34.1231 12.7350 35.7524 23.0224 3.7742 16.4371 35.5479 13.1916 22.0803 91.1919 17.6798 19.0574 4.9364 17.5276 14.2766 25.6901 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 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