Gaussian 09 GINC-KIMIK2064 CBGUSER 000238952 EM64L-G09RevD.01 10-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 204.13729999999993 0 1 AuxInfo=1/0/N:16,12,15,10,7,14,11,8,6,9,4,5,13,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s8;s7s9;s6;s6;s1s3s11;s2;s14;s15;s7;s8;s10;s11;s12;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26416.inp" -scrdir="/scratch/" chk=000238952.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238952 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 11 11 12 12 12 14 14 14 15 15 16 16 5 13 9 14 13 5 6 7 8 11 12 10 17 9 18 10 19 13 20 21 22 23 15 24 25 16 26 27 28 1.3559 1.46 1.3611 1.4699 1.1986 1.4173 1.4477 1.4202 1.4088 1.3628 1.4904 1.3765 1.0923 1.3905 1.0853 1.4271 1.0878 1.4372 1.0913 1.1011 1.1011 1.1005 1.4964 1.1058 1.1058 1.3297 1.0954 1.0821 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 5 5 6 1 1 4 4 4 11 4 4 10 5 5 9 2 2 8 7 7 9 6 6 13 6 6 6 21 21 22 1 1 3 2 2 2 15 15 24 14 14 16 15 15 27 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 14 6 7 7 4 8 8 11 12 12 10 17 17 9 18 18 8 10 10 9 19 19 13 20 20 21 22 23 22 23 23 3 11 11 15 24 25 24 25 25 16 26 26 27 28 28 121.032 118.3343 118.2831 117.3352 124.3818 122.1203 115.0984 122.7812 119.4348 119.708 120.8572 121.475 118.9938 119.5312 117.3207 118.7364 123.9429 125.6006 112.5239 121.8756 119.2123 122.1657 118.622 123.235 122.1013 114.6637 111.4761 111.4752 112.8116 107.4845 106.6316 106.6309 111.013 115.8949 133.0921 103.2023 108.2905 108.2877 112.9239 112.9213 110.7506 122.9082 114.1418 122.95 122.8736 124.2943 112.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 13 5 5 14 14 9 9 9 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 12 12 4 4 4 11 11 11 4 4 17 17 5 5 18 18 2 2 8 8 6 6 20 20 2 2 24 24 25 25 14 14 26 26 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 15 5 5 13 13 9 9 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 16 16 16 16 4 8 3 11 8 10 15 24 25 1 8 1 8 11 12 11 12 10 17 10 17 9 18 9 18 13 20 13 20 21 22 23 21 22 23 9 19 9 19 2 10 2 10 7 19 7 19 1 3 1 3 16 26 16 26 16 26 27 28 27 28 -0.0033 179.9965 -179.9921 0.0058 0.0241 -179.9825 -179.9997 -60.0717 60.0765 -0.0006 179.9996 -179.9992 0.001 0.0017 -179.9982 -179.9998 0.0003 0.0008 -179.9993 -179.9977 0.0022 -179.9966 0.0052 0.0033 -179.995 0.0011 -179.9989 -179.999 0.001 60.0482 -60.0663 179.9917 -119.9517 119.9337 -0.0083 -0.0068 179.9914 179.9934 -0.0085 179.9835 -0.0094 -0.0184 179.9888 -179.9824 0.0194 0.0113 -179.9869 -0.0047 179.9926 179.9953 -0.0075 -179.9999 -0.0037 63.3073 -116.6965 -63.3116 116.6846 179.9946 0.0005 -0.0012 -179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6418 LenP2D= 21460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.07D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00768 0.00813 0.00893 0.01362 0.01492 0.01554 0.01721 0.01756 0.01822 0.01885 0.01972 0.02020 0.02063 0.02075 0.02105 0.02121 0.02200 0.02207 0.02220 0.03019 0.03019 0.06671 0.07169 0.07266 0.07320 0.10699 0.11678 0.13660 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16029 0.16055 0.16918 0.22015 0.22440 0.22884 0.23594 0.23695 0.24668 0.24983 0.25000 0.25064 0.26839 0.29154 0.30549 0.33050 0.33070 0.33367 0.33481 0.33562 0.33579 0.33670 0.34290 0.34551 0.34699 0.35069 0.35446 0.35777 0.36032 0.36879 0.37839 0.39553 0.39938 0.40824 0.42562 0.44279 0.46666 0.48291 0.48999 0.53036 0.54411 0.60032 0.99903 RFO step: Lambda=-7.29249094D-06. 1 2 3 0.00171925 0.00000198 0.00000000 0.00000149 0.00000049 0.00000049 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.63705 2.77559 2.63474 2.79220 2.35391 2.69731 2.75337 2.69792 2.66542 2.61695 2.86006 2.64067 2.06807 2.66809 2.06409 2.69389 2.06608 2.74865 2.06624 2.09054 2.09052 2.08154 2.85797 2.09698 2.09703 2.55944 2.07399 2.06809 2.07347 2.11568 2.05749 2.06949 2.04559 2.16811 2.12515 2.02248 2.13556 2.08113 2.09825 2.10381 2.12111 2.08318 2.07890 2.07057 2.06171 2.15090 2.16987 2.00963 2.10368 2.08986 2.12469 2.06864 2.16240 2.11272 2.00806 1.93959 1.93910 1.93834 1.86943 1.88737 1.88742 2.03160 2.01252 2.23907 1.85878 1.90750 1.90779 1.94890 1.94861 1.89164 2.17435 2.00110 2.10774 2.11022 2.13493 2.03804 -0.00013 3.14134 -3.14150 -0.00057 -0.00179 3.13995 -3.14152 -1.03367 1.03400 0.00069 -3.14078 -3.14105 0.00067 -0.00050 3.14045 3.14125 -0.00099 -0.00039 3.14086 3.14105 -0.00089 3.14128 -0.00058 -0.00043 3.14089 -0.00024 3.14138 -3.14119 0.00043 1.03987 -1.03985 -3.14145 -2.10237 2.10109 -0.00050 -0.00010 3.14147 -3.14135 0.00022 -3.14153 -0.00009 0.00035 -3.14140 -3.14138 0.00024 0.00035 -3.14122 0.00077 -3.14159 -3.14085 -0.00002 3.14138 -0.00029 1.06031 -2.08137 -1.06055 2.08096 3.14158 -0.00013 0.00008 3.14155 0.00026 -0.00106 -0.00030 0.00021 -0.00025 -0.00025 0.00032 0.00012 0.00020 -0.00023 -0.00022 -0.00003 0.00001 0.00002 -0.00010 0.00030 -0.00005 0.00050 0.00000 0.00001 0.00001 0.00007 0.00014 -0.00001 -0.00001 -0.00012 -0.00002 0.00006 0.00001 0.00038 0.00055 -0.00004 -0.00004 0.00008 -0.00017 0.00002 0.00016 -0.00004 -0.00020 0.00024 0.00002 -0.00004 0.00002 -0.00007 0.00001 0.00006 0.00017 -0.00009 -0.00008 0.00002 0.00002 -0.00004 -0.00001 0.00013 -0.00012 0.00007 0.00008 0.00014 -0.00004 -0.00013 -0.00013 0.00049 -0.00012 -0.00037 0.00014 -0.00005 -0.00005 -0.00005 -0.00005 0.00006 -0.00002 -0.00012 0.00014 0.00018 0.00015 -0.00033 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00193 -0.00393 0.00002 -0.00096 0.00067 -0.00046 0.00049 -0.00020 -0.00026 -0.00026 -0.00013 0.00036 0.00000 -0.00012 -0.00003 -0.00037 -0.00016 0.00026 -0.00022 -0.00011 -0.00011 -0.00014 -0.00013 0.00013 0.00012 0.00015 -0.00007 -0.00025 -0.00038 0.00009 -0.00095 0.00016 -0.00033 0.00017 -0.00055 -0.00013 0.00068 -0.00036 -0.00027 0.00063 0.00010 0.00008 -0.00018 -0.00060 0.00080 -0.00020 -0.00096 0.00051 0.00045 -0.00030 -0.00038 0.00068 -0.00031 0.00093 -0.00062 0.00001 0.00001 0.00005 0.00002 -0.00005 -0.00004 0.00140 0.00097 -0.00236 0.00051 0.00006 -0.00001 -0.00008 -0.00006 -0.00040 0.00035 -0.00012 -0.00023 -0.00048 0.00001 0.00047 0.00001 0.00008 0.00016 -0.00012 -0.00026 -0.00018 -0.00021 0.00002 -0.00043 0.00007 0.00000 0.00006 -0.00002 -0.00005 -0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00002 0.00009 -0.00007 -0.00005 -0.00008 -0.00006 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 -0.00010 -0.00004 -0.00004 0.00003 0.00004 0.00015 -0.00017 0.00013 -0.00019 0.00002 0.00005 -0.00032 -0.00030 0.00029 0.00031 0.00002 -0.00001 0.00000 -0.00003 0.00037 -0.00325 -0.00036 0.00062 -0.00016 -0.00050 0.00080 0.00020 0.00013 -0.00062 -0.00059 -0.00012 0.00004 0.00032 -0.00031 0.00064 -0.00005 0.00158 0.00011 0.00010 0.00010 0.00027 0.00021 -0.00003 -0.00002 -0.00035 0.00005 0.00027 0.00020 0.00090 0.00274 0.00004 -0.00030 0.00026 -0.00043 -0.00024 0.00067 -0.00030 -0.00063 0.00093 -0.00002 -0.00013 0.00015 -0.00023 -0.00023 0.00046 0.00119 -0.00074 -0.00045 0.00033 0.00006 -0.00039 -0.00017 0.00054 -0.00037 0.00041 0.00047 0.00063 -0.00004 -0.00078 -0.00077 0.00138 -0.00004 -0.00134 -0.00004 0.00005 0.00020 -0.00033 -0.00037 0.00049 -0.00024 -0.00050 0.00074 0.00099 0.00084 -0.00183 -0.00018 -0.00037 -0.00143 0.00080 0.00034 0.00023 0.00077 0.00038 0.00112 -0.00036 -0.00016 -0.00018 0.00001 0.00022 0.00034 0.00004 0.00015 -0.00006 -0.00002 0.00012 0.00016 0.00018 0.00007 -0.00001 -0.00011 0.00046 0.00040 0.00035 0.00029 0.00025 -0.00028 -0.00004 0.00036 -0.00016 0.00008 0.00011 0.00005 0.00007 0.00000 -0.00005 0.00006 0.00006 0.00017 -0.00001 0.00005 -0.00011 -0.00005 -0.00096 0.00159 -0.00090 0.00165 0.00005 0.00001 0.00020 0.00016 0.00005 0.00002 -0.00004 0.00005 -0.00001 0.00008 0.00231 -0.00719 -0.00035 -0.00034 0.00050 -0.00095 0.00128 0.00001 -0.00013 -0.00088 -0.00072 0.00024 0.00004 0.00020 -0.00034 0.00027 -0.00020 0.00183 -0.00011 -0.00001 -0.00001 0.00014 0.00008 0.00009 0.00010 -0.00020 -0.00002 0.00002 -0.00019 0.00100 0.00179 0.00020 -0.00063 0.00043 -0.00098 -0.00037 0.00134 -0.00066 -0.00090 0.00156 0.00008 -0.00005 -0.00002 -0.00083 0.00057 0.00026 0.00023 -0.00024 0.00000 0.00003 -0.00032 0.00029 -0.00048 0.00147 -0.00100 0.00042 0.00047 0.00067 -0.00002 -0.00082 -0.00082 0.00278 0.00092 -0.00370 0.00047 0.00011 0.00018 -0.00041 -0.00043 0.00010 0.00011 -0.00062 0.00051 0.00051 0.00085 -0.00136 -0.00017 -0.00028 -0.00127 0.00068 0.00008 0.00005 0.00055 0.00040 0.00069 -0.00028 -0.00016 -0.00013 -0.00001 0.00018 0.00030 0.00001 0.00013 -0.00005 -0.00002 0.00012 0.00015 0.00013 0.00009 0.00001 -0.00003 0.00039 0.00035 0.00027 0.00023 0.00026 -0.00031 -0.00005 0.00038 -0.00019 0.00007 0.00009 0.00002 0.00006 -0.00001 0.00000 0.00003 0.00004 0.00007 -0.00005 0.00001 -0.00008 -0.00001 -0.00081 0.00142 -0.00076 0.00146 0.00007 0.00006 -0.00013 -0.00014 0.00034 0.00033 -0.00002 0.00004 -0.00001 0.00005 2.63936 2.76841 2.63440 2.79186 2.35441 2.69636 2.75465 2.69793 2.66529 2.61607 2.85934 2.64091 2.06810 2.66830 2.06375 2.69416 2.06587 2.75048 2.06614 2.09053 2.09052 2.08168 2.85805 2.09707 2.09713 2.55924 2.07397 2.06811 2.07328 2.11668 2.05927 2.06969 2.04496 2.16854 2.12417 2.02211 2.13690 2.08047 2.09734 2.10537 2.12119 2.08312 2.07887 2.06974 2.06228 2.15116 2.17010 2.00940 2.10369 2.08989 2.12437 2.06893 2.16193 2.11419 2.00707 1.94001 1.93957 1.93901 1.86941 1.88655 1.88660 2.03438 2.01344 2.23536 1.85925 1.90761 1.90797 1.94850 1.94818 1.89174 2.17446 2.00047 2.10826 2.11073 2.13578 2.03668 -0.00030 3.14106 3.14041 0.00011 -0.00171 3.14000 -3.14097 -1.03327 1.03469 0.00040 -3.14094 -3.14117 0.00066 -0.00032 3.14075 3.14125 -0.00086 -0.00044 3.14084 3.14117 -0.00074 3.14141 -0.00050 -0.00042 3.14087 0.00015 -3.14146 -3.14092 0.00065 1.04013 -1.04016 -3.14149 -2.10199 2.10090 -0.00043 -0.00001 3.14149 -3.14129 0.00021 -3.14153 -0.00006 0.00039 -3.14133 -3.14144 0.00025 0.00027 -3.14123 -0.00004 -3.14017 3.14157 0.00144 3.14145 -0.00023 1.06018 -2.08151 -1.06020 2.08129 3.14157 -0.00009 0.00007 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001056 0.000159 0.007432 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.392063e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 11 11 12 12 12 14 14 14 15 15 16 16 5 13 9 14 13 5 6 7 8 11 12 10 17 9 18 10 19 13 20 21 22 23 15 24 25 16 26 27 28 1.3955 1.4688 1.3942 1.4776 1.2456 1.4274 1.457 1.4277 1.4105 1.3848 1.5135 1.3974 1.0944 1.4119 1.0923 1.4255 1.0933 1.4545 1.0934 1.1063 1.1063 1.1015 1.5124 1.1097 1.1097 1.3544 1.0975 1.0944 1.0972 -DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 9 5 5 6 1 1 4 4 4 11 4 4 10 5 5 9 2 2 8 7 7 9 6 6 13 6 6 6 21 21 22 1 1 3 2 2 2 15 15 24 14 14 16 15 15 27 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 14 6 7 7 4 8 8 11 12 12 10 17 17 9 18 18 8 10 10 9 19 19 13 20 20 21 22 23 22 23 23 3 11 11 15 24 25 24 25 25 16 26 26 27 28 28 121.2195 117.8853 118.573 117.2036 124.2235 121.7622 115.8793 122.3585 119.24 120.2206 120.5393 121.5307 119.3572 119.112 118.6349 118.1275 123.2376 124.3243 115.1435 120.5322 119.7401 121.7358 118.5242 123.8965 121.05 115.0535 111.1304 111.1022 111.0588 107.1105 108.1386 108.1413 116.4022 115.3087 128.2891 106.5003 109.2918 109.3081 111.6639 111.647 108.3832 124.5808 114.6543 120.7649 120.9064 122.3224 116.7711 -DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 13 13 5 5 14 14 9 9 9 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 12 12 4 4 4 11 11 11 4 4 17 17 5 5 18 18 2 2 8 8 6 6 20 20 2 2 24 24 25 25 14 14 26 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 5 5 13 13 9 9 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 16 16 16 4 8 3 11 8 10 15 24 25 1 8 1 8 11 12 11 12 10 17 10 17 9 18 9 18 13 20 13 20 21 22 23 21 22 23 9 19 9 19 2 10 2 10 7 19 7 19 1 3 1 3 16 26 16 26 16 26 27 28 27 -0.0077 179.9858 180.0054 -0.0327 -0.1024 179.906 -179.9961 -59.2249 59.244 0.0394 -179.9536 -179.9688 0.0382 -0.0287 179.9346 179.9801 -0.0566 -0.0226 179.9577 179.9688 -0.0509 179.9819 -0.0335 -0.0247 179.96 -0.0139 -180.0124 -179.9771 0.0244 59.5804 -59.5792 -179.9917 -120.4568 120.3836 -0.0288 -0.0056 179.9929 -179.986 0.0125 -179.9964 -0.0052 0.0198 -179.989 -179.988 0.0135 0.0201 -179.9785 0.0439 -179.9996 180.0425 -0.001 179.9881 -0.0168 60.7512 -119.2536 -60.7648 119.2304 179.9994 -0.0074 0.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:16,12,15,10,7,14,11,8,6,9,4,5,13,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s8;s7s9;s6;s6;s1s3s11;s2;s14;s15;s7;s8;s10;s11;s12;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777574 0.000000 2.196195 6.972047 0.000000 2.427069 4.168236 4.045523 0.000000 1.355856 3.683460 3.450123 1.417322 0.000000 2.827042 5.615735 3.616466 1.447734 2.459520 0.000000 3.687031 3.593236 5.457864 1.420230 2.423737 2.536767 0.000000 2.333143 2.447402 4.525352 2.481077 1.408809 3.776610 2.833312 0.000000 3.597683 1.361105 5.784702 2.814753 2.390942 4.260595 2.418455 1.390541 0.000000 4.145633 2.318946 6.191507 2.439929 2.791060 3.788385 1.376497 2.462970 1.427131 0.000000 2.455573 6.380235 2.419932 2.427388 2.789685 1.362773 3.753391 4.196998 5.029054 4.866237 0.000000 4.317282 6.502207 4.898447 2.540867 3.825291 1.490433 2.990880 5.020679 5.207781 4.367332 2.482351 0.000000 1.459978 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13236 0.85923 0.95410 0.89337 1.05920 1.15632 1.22560 0.20398 0.30512 0.45411 1.13230 0.85933 0.94496 0.89986 1.03048 1.12138 1.29693 0.20950 0.29943 0.46870 1.13244 0.85920 0.97625 0.82800 1.27349 1.11063 1.02871 0.38548 0.21468 0.35663 1.17420 0.81386 0.74340 0.46315 0.91239 0.90743 0.84378 -0.09279 -0.20203 0.23447 1.17438 0.81367 0.77342 0.33186 0.91866 0.84315 0.79680 -0.03790 -0.01403 0.18267 1.17443 0.81386 0.76707 0.32880 0.92398 0.93768 0.71503 -0.20200 -0.09953 0.19928 1.17435 0.81397 0.75144 0.55666 0.93693 0.93773 0.75547 0.04471 0.12747 0.24786 1.17419 0.81405 0.73855 0.55429 0.90603 0.93981 0.83944 0.11729 0.17108 0.28334 1.17442 0.81396 0.78087 0.28372 0.78319 0.97364 0.79588 -0.04319 -0.14530 0.19219 1.17429 0.81406 0.74575 0.56134 0.93776 0.91353 0.79724 0.10258 0.14326 0.24275 1.17425 0.81407 0.74454 0.54966 0.94875 0.89434 0.82706 0.23387 0.06558 0.26214 1.17414 0.81428 0.72246 0.73671 0.92829 0.89607 0.93095 0.24332 0.17057 0.21287 1.17455 0.81384 0.80455 0.20950 0.77017 0.94224 0.77609 0.13728 0.10145 0.15990 1.17438 0.81412 0.75218 0.64401 0.87039 0.76062 0.97586 0.07140 0.06402 0.19246 1.17445 0.81408 0.76456 0.44485 0.89438 0.95122 0.75127 -0.01852 0.10357 0.22599 1.17439 0.81429 0.75418 0.56356 0.94814 0.94025 0.75449 0.16978 0.17019 0.27069 0.51827 0.23392 0.51233 0.19860 0.51345 0.22686 0.51098 0.23391 0.50793 0.24938 0.50793 0.24936 0.51081 0.24568 0.51205 0.25411 0.51204 0.25412 0.51003 0.23426 0.51797 0.25194 0.51947 0.25831 2.3150 -4.1462 0.1582 4.7513 -84.1719 -96.0432 -96.2411 22.4280 -1.6088 0.1713 7.9801 -3.8912 -4.0890 22.4280 -1.6088 0.1713 30.3520 -40.7993 39.7906 39.2908 -34.6468 12.4254 -11.6299 7.5325 15.3673 -4.8318 -4828.4476 -1239.9401 -128.5375 148.6167 22.5719 38.2667 32.4327 61.6378 25.8757 -1131.5343 -975.2346 -225.2610 8.1171 4.3440 -45.8139 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 0 204.13729999999993 AuxInfo=1/0/N:16,12,15,10,7,14,11,8,6,9,4,5,13,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s8;s7s9;s6;s6;s1s3s11;s2;s14;s15;s7;s8;s10;s11;s12;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.858797 0.000000 2.309984 7.168308 0.000000 2.466099 4.241894 4.149815 0.000000 1.395467 3.737549 3.587797 1.427355 0.000000 2.860296 5.698557 3.676526 1.457018 2.479834 0.000000 3.735644 3.671262 5.572749 1.427679 2.436962 2.549709 0.000000 2.378023 2.481407 4.687019 2.486331 1.410479 3.794113 2.836014 0.000000 3.673295 1.394245 5.967475 2.851236 2.427264 4.306832 2.441560 1.411895 0.000000 4.206282 2.380141 6.340327 2.465269 2.812061 3.822019 1.397382 2.463866 1.425545 0.000000 2.469722 6.468175 2.431570 2.451909 2.816501 1.384832 3.785395 4.225803 5.090714 4.915872 0.000000 4.373767 6.612748 4.948905 2.575534 3.870246 1.513479 3.024438 5.060865 5.272741 4.421808 2.517612 0.000000 1.468781 6.199090 1.245636 2.908425 2.495871 2.506009 4.334084 3.749990 4.921210 5.159039 1.454520 3.885345 0.000000 5.097263 1.477567 7.326785 5.165340 4.294098 6.580253 4.900396 2.884840 2.460516 3.739404 7.110382 7.682903 6.546471 0.000000 6.609418 2.395797 8.835194 6.530312 5.767619 7.972018 6.065778 4.366937 3.707431 4.764405 8.581511 8.978507 8.056578 1.512374 0.000000 7.476596 3.701917 9.599502 7.702284 6.804149 9.119225 7.348868 5.394870 4.942121 6.081807 9.613152 10.204288 8.944309 2.539061 1.354397 0.000000 4.637973 4.533217 6.242229 2.183547 3.433702 2.794943 1.094374 3.930348 3.430286 2.153685 4.165303 2.674431 4.998830 5.857832 6.917078 8.235124 0.000000 2.551295 2.806861 4.720864 3.455012 2.152930 4.632763 3.927440 1.092268 2.208407 3.473461 4.809223 5.997367 4.019858 2.613459 4.116382 4.926085 5.021810 0.000000 5.298580 2.557869 7.426619 3.464383 3.904993 4.725834 2.180659 3.440922 2.171651 1.093322 5.908232 5.085381 6.235771 4.033120 4.747191 6.100947 2.505044 4.367213 0.000000 3.442953 7.552519 2.689403 3.457460 3.909016 2.162242 4.701911 5.317415 6.170063 5.915314 1.093408 2.742478 2.158266 8.202237 9.674844 10.700732 4.912424 5.870385 6.866274 0.000000 4.882049 6.590781 5.622894 2.886815 4.226410 2.172924 3.001391 5.282554 5.316519 4.335271 3.252432 1.106268 4.536954 7.741747 8.964422 10.221622 2.462459 6.264826 4.867821 3.514476 0.000000 4.880860 6.589694 5.621905 2.886364 4.225329 2.172563 3.001705 5.281227 5.315537 4.335076 3.251698 1.106258 4.536055 7.739742 8.962629 10.219350 2.464378 6.263125 4.868040 3.513789 1.779823 0.000000 4.881364 7.648094 4.944431 3.494801 4.648022 2.168409 4.109490 5.938515 6.286476 5.505076 2.618144 1.101504 4.072655 8.656710 9.992414 11.190538 3.765372 6.800890 6.186703 2.376659 1.787696 1.787718 0.000000 4.810923 2.120841 6.953673 5.169248 4.172021 6.520259 5.087758 2.824305 2.743390 4.070444 6.926800 7.702640 6.256304 1.109674 2.181224 2.902293 6.087123 2.361960 4.500344 8.002457 7.917805 7.710493 8.626772 0.000000 4.809713 2.121070 6.952414 5.169991 4.171667 6.521225 5.089084 2.823446 2.743793 4.071753 6.927136 7.704538 6.255537 1.109702 2.181034 2.902127 6.088696 2.359671 4.501974 8.003005 7.715143 7.917723 8.628602 1.799865 0.000000 7.123408 2.426348 9.407385 6.662817 6.116846 8.119821 5.971109 4.776204 3.820316 4.593203 8.883341 8.972582 8.525717 2.208297 1.097506 2.135324 6.693876 4.757457 4.327325 9.971012 8.878782 8.877662 10.029447 2.954234 2.953950 0.000000 8.546409 4.521713 10.686858 8.653050 7.824181 10.087650 8.192746 6.413969 5.840645 6.871919 10.639592 11.112498 10.012069 3.531373 2.134181 1.094384 9.018095 5.999472 6.751776 11.730469 11.087309 11.085220 12.123402 3.925882 3.925671 2.477910 0.000000 7.294032 4.206401 9.283262 7.871734 6.817630 9.233343 7.713475 5.441783 5.271917 6.546758 9.572940 10.429047 8.756086 2.817443 2.151158 1.097232 8.674467 4.773998 6.728622 10.641943 10.513445 10.510640 11.361333 2.923089 2.923091 3.124140 1.866370 0.000000 1.1024733 0.2489207 0.2035989 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6395 LenP2D= 21319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.20D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -726.988579050192 -727.075891782589 -0.087312732397 -727.101646240998 -0.025754458409 -726.828111631401 0.273534609597 -727.265388319157 -0.437276687756 -727.280373604743 -0.014985285587 -727.285416536499 -0.005042931756 -727.285788357726 -0.000371821226 -727.285807100122 -0.000018742396 -727.285809664147 -0.000002564025 -727.285907979177 -0.000098315030 -727.285907896728 0.000000082449 -727.285908185598 -0.000000288870 -727.285908230762 -0.000000045164 -727.285908253657 -0.000000022895 -727.285908255620 -0.000000001963 -727.285908255649 -0.000000000029 -727.285908255663 -0.000000000014 -727.285908256 18 7.246779652630e+02 -3.712359390321e+03 1.252543473991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.10780561e-01 -1.63123745e+00 6.22446101e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000267317 0.004452007 -0.000201692 0.014900093 0.000207318 -0.000263530 -0.048636228 0.064488745 -0.002228573 -0.000490934 -0.000270380 0.000008806 0.015010271 -0.007863641 0.000119293 0.008574107 -0.009534555 0.000317730 -0.012095671 -0.007922024 0.000589238 -0.005280530 0.000866108 0.000066562 -0.004207845 -0.016978491 0.000871510 0.005073758 0.002941149 -0.000243058 -0.016035393 0.011653621 -0.000282297 -0.008883383 -0.010400385 0.000659139 0.033394309 -0.035796213 0.001131087 -0.005178031 -0.008794571 0.000512819 -0.009683281 -0.006958147 0.000507578 0.023124857 0.009767360 -0.000871962 -0.000346996 -0.001607819 0.000101399 0.001203833 0.004097391 -0.000229594 0.002697701 -0.001992081 0.000045260 -0.001349680 -0.001427419 0.000090213 0.002433612 -0.002263137 0.002123065 0.002353241 -0.002449802 -0.001989230 -0.001137452 0.003146397 -0.000127714 0.000646115 0.004161300 -0.000039450 0.000656036 0.004167493 -0.000385987 0.001859076 -0.000100759 -0.000029558 0.007989137 -0.006770136 0.000174579 -0.006323404 0.011180669 -0.000425635 0.064488745 0.011977697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.298620927825 -727.298651607915 -0.000030680090 -727.298623802851 0.000027805064 -727.298657952752 -0.000034149901 -727.298659262176 -0.000001309424 -727.298659300288 -0.000000038112 -727.298659304885 -0.000000004597 -727.298659305038 -0.000000000153 -727.298659305080 -0.000000000042 -727.298659305071 0.000000000009 -727.298659305 10 7.237972050930e+02 -3.684075802134e+03 1.238894886839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13240 0.85924 0.95374 0.90314 1.04903 1.14043 1.22791 0.22041 0.30912 0.45933 1.13234 0.85933 0.94583 0.90962 1.01536 1.11213 1.30066 0.22748 0.29783 0.47164 1.13254 0.85912 0.97948 0.85487 1.23652 1.10740 1.02773 0.38398 0.24848 0.37220 1.17424 0.81387 0.74418 0.47725 0.90997 0.90345 0.83223 -0.10431 -0.21708 0.23408 1.17443 0.81370 0.77010 0.36828 0.91249 0.82004 0.80090 -0.03828 -0.01573 0.18819 1.17448 0.81388 0.76498 0.36596 0.91316 0.92777 0.71152 -0.19231 -0.08838 0.20383 1.17437 0.81400 0.75096 0.57114 0.92674 0.93431 0.75390 0.05411 0.12407 0.25044 1.17423 0.81407 0.73937 0.56374 0.90181 0.93549 0.82944 0.10335 0.16017 0.28290 1.17447 0.81400 0.77830 0.31050 0.76828 0.96405 0.79513 -0.03713 -0.13961 0.19618 1.17432 0.81408 0.74588 0.56764 0.92798 0.91554 0.79160 0.09581 0.13802 0.24425 1.17431 0.81408 0.74715 0.56066 0.94436 0.88691 0.81071 0.22868 0.05292 0.26400 1.17417 0.81430 0.72215 0.74131 0.92289 0.88851 0.92792 0.23387 0.17270 0.21202 1.17463 0.81390 0.80196 0.24451 0.75990 0.92385 0.76113 0.13396 0.09061 0.16935 1.17439 0.81416 0.74923 0.64627 0.87282 0.75191 0.97349 0.07553 0.06939 0.18589 1.17448 0.81411 0.76379 0.45822 0.88238 0.94922 0.74506 -0.01303 0.10022 0.23807 1.17443 0.81433 0.75336 0.58020 0.93590 0.92899 0.75009 0.16921 0.16342 0.27524 0.51646 0.23711 0.50960 0.20639 0.51086 0.23275 0.50993 0.23700 0.50596 0.25361 0.50596 0.25354 0.51017 0.24886 0.51035 0.25613 0.51035 0.25622 0.50989 0.24124 0.51187 0.26100 0.51221 0.27027 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.254747 -0.272214 -0.202328 0.232130 0.205883 0.405115 -0.354059 -0.504574 0.375834 -0.415137 -0.483775 -0.809836 0.126190 -0.313089 -0.112526 -0.545159 0.246435 0.284016 0.256383 0.253068 0.240433 0.240509 0.240971 0.233520 0.233438 0.248874 0.227130 0.217517 0.00000 9.46736811e-01 -1.74273709e+00 6.39420063e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4064 -4.4296 0.1625 5.0436 -85.3450 -96.6777 -96.9394 23.3537 -1.6505 0.1753 7.6424 -3.6904 -3.9520 23.3537 -1.6505 0.1753 35.6225 -43.1428 39.9358 40.7641 -39.5022 12.5590 -12.2534 7.6145 15.4638 -4.9944 -4959.0230 -1290.7653 -130.0792 153.4341 22.6285 45.3896 33.3406 64.0802 27.3143 -1182.7225 -1006.5672 -235.4038 9.2123 4.3577 -48.3730 0 -727.2986593 3.959E-9 3.317E-4 5.6819277,-2.7436859,-2.9382418,17.3629346,-1.227073,0.1302991 C01 [X(C13H12O3)] 0.9467368 -1.7427371 0.063942 @ -0.001376557 -0.000238539 0.000043544 -0.000621757 0.000053855 0.000006356 -0.000216989 -0.000392607 0.000045298 0.000200492 0.000232877 -0.000016483 0.000126850 -0.000489210 0.000030700 -0.000711047 0.000139673 0.000009340 0.000182498 -0.000057954 0.000002412 0.000193892 0.000172188 -0.000014028 0.000493106 0.000172216 -0.000016117 -0.000166014 -0.000320119 0.000016047 -0.000103401 -0.000716010 0.000053124 0.000496964 0.000319475 -0.000027137 0.001530258 0.001156423 -0.000139234 0.000123548 0.000093221 -0.000003317 0.000396206 0.000122180 -0.000014124 -0.000475808 -0.000312638 0.000021777 -0.000029070 -0.000002632 0.000000264 -0.000059631 -0.000081306 0.000003899 -0.000002921 0.000056843 -0.000002379 0.000003338 0.000112323 -0.000002914 -0.000085152 -0.000040935 0.000020490 -0.000087421 -0.000046388 -0.000011478 -0.000083469 -0.000130707 0.000008096 0.000018475 -0.000051339 -0.000026471 0.000026905 -0.000043434 0.000030611 -0.000124687 0.000002919 0.000001845 0.000124262 0.000230999 -0.000013821 0.000227127 0.000058627 -0.000006303 204.13729999999993 AuxInfo=1/0/N:16,12,15,10,7,14,11,8,6,9,4,5,13,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s8;s7s9;s6;s6;s1s3s11;s2;s14;s15;s7;s8;s10;s11;s12;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000238952 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,12,15,10,7,14,11,8,6,9,4,5,13,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s8;s7s9;s6;s6;s1s3s11;s2;s14;s15;s7;s8;s10;s11;s12;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26857.inp" -scrdir="/scratch/" chk=000238952-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238952 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001552 0.000331 0.009251 0.003258 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.213375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 994.0850616366 184 432 184 57 57 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 28 28 28 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 0 204.13729999999993 AuxInfo=1/0/N:16,12,15,10,7,14,11,8,6,9,4,5,13,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s8;s7s9;s6;s6;s1s3s11;s2;s14;s15;s7;s8;s10;s11;s12;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.858797 0.000000 2.309984 7.168308 0.000000 2.466099 4.241893 4.149815 0.000000 1.395467 3.737549 3.587797 1.427355 0.000000 2.860296 5.698556 3.676525 1.457018 2.479833 0.000000 3.735645 3.671261 5.572749 1.427679 2.436962 2.549710 0.000000 2.378023 2.481407 4.687019 2.486331 1.410479 3.794113 2.836014 0.000000 3.673295 1.394245 5.967475 2.851236 2.427263 4.306832 2.441560 1.411894 0.000000 4.206283 2.380141 6.340326 2.465269 2.812061 3.822019 1.397382 2.463866 1.425545 0.000000 2.469723 6.468175 2.431570 2.451909 2.816501 1.384831 3.785395 4.225803 5.090714 4.915872 0.000000 4.373768 6.612748 4.948905 2.575535 3.870246 1.513480 3.024438 5.060865 5.272742 4.421809 2.517612 0.000000 1.468781 6.199090 1.245636 2.908425 2.495870 2.506008 4.334084 3.749989 4.921209 5.159038 1.454521 3.885345 0.000000 5.097262 1.477567 7.326784 5.165339 4.294098 6.580252 4.900395 2.884840 2.460516 3.739403 7.110382 7.682903 6.546470 0.000000 6.609417 2.395798 8.835193 6.530311 5.767618 7.972018 6.065778 4.366937 3.707431 4.764404 8.581511 8.978507 8.056577 1.512375 0.000000 7.476596 3.701917 9.599501 7.702283 6.804148 9.119225 7.348868 5.394870 4.942121 6.081806 9.613152 10.204289 8.944308 2.539061 1.354397 0.000000 4.637974 4.533217 6.242229 2.183547 3.433702 2.794943 1.094374 3.930348 3.430287 2.153685 4.165303 2.674431 4.998830 5.857832 6.917078 8.235124 0.000000 2.551295 2.806861 4.720864 3.455012 2.152930 4.632763 3.927440 1.092269 2.208406 3.473462 4.809223 5.997368 4.019858 2.613459 4.116382 4.926085 5.021810 0.000000 5.298580 2.557868 7.426619 3.464383 3.904993 4.725834 2.180658 3.440921 2.171651 1.093322 5.908232 5.085381 6.235770 4.033120 4.747191 6.100947 2.505043 4.367213 0.000000 3.442953 7.552519 2.689403 3.457460 3.909015 2.162242 4.701911 5.317414 6.170062 5.915313 1.093407 2.742478 2.158266 8.202236 9.674844 10.700731 4.912424 5.870384 6.866273 0.000000 4.882049 6.590781 5.622894 2.886815 4.226410 2.172924 3.001390 5.282553 5.316519 4.335271 3.252432 1.106268 4.536954 7.741747 8.964422 10.221621 2.462459 6.264826 4.867820 3.514476 0.000000 4.880861 6.589694 5.621906 2.886365 4.225329 2.172564 3.001705 5.281227 5.315537 4.335076 3.251698 1.106258 4.536056 7.739742 8.962629 10.219350 2.464378 6.263126 4.868040 3.513789 1.779823 0.000000 4.881365 7.648093 4.944431 3.494801 4.648022 2.168410 4.109490 5.938515 6.286475 5.505076 2.618144 1.101504 4.072656 8.656709 9.992414 11.190538 3.765372 6.800891 6.186702 2.376660 1.787696 1.787718 0.000000 4.810923 2.120841 6.953672 5.169247 4.172021 6.520258 5.087757 2.824306 2.743390 4.070443 6.926800 7.702640 6.256303 1.109674 2.181223 2.902293 6.087123 2.361960 4.500344 8.002456 7.917804 7.710493 8.626772 0.000000 4.809713 2.121071 6.952413 5.169991 4.171667 6.521224 5.089085 2.823447 2.743793 4.071753 6.927136 7.704539 6.255537 1.109702 2.181034 2.902126 6.088697 2.359671 4.501974 8.003005 7.715143 7.917724 8.628602 1.799866 0.000000 7.123408 2.426349 9.407384 6.662817 6.116846 8.119821 5.971109 4.776204 3.820316 4.593203 8.883341 8.972582 8.525716 2.208297 1.097506 2.135323 6.693876 4.757458 4.327326 9.971012 8.878782 8.877662 10.029447 2.954234 2.953950 0.000000 8.546408 4.521713 10.686857 8.653050 7.824181 10.087650 8.192746 6.413969 5.840645 6.871919 10.639593 11.112498 10.012069 3.531374 2.134181 1.094384 9.018095 5.999472 6.751776 11.730469 11.087309 11.085220 12.123402 3.925882 3.925671 2.477910 0.000000 7.294032 4.206402 9.283262 7.871734 6.817630 9.233343 7.713475 5.441784 5.271917 6.546758 9.572941 10.429048 8.756086 2.817443 2.151158 1.097232 8.674468 4.773999 6.728622 10.641943 10.513445 10.510640 11.361334 2.923090 2.923091 3.124139 1.866369 0.000000 C13H12O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,12,15,10,7,14,11,8,6,9,4,5,13,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s8;s7s9;s6;s6;s1s3s11;s2;s14;s15;s7;s8;s10;s11;s12;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1024732 0.2489207 0.2035990 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= 7260 NPrTT= 37500 LenC2= 6395 LenP2D= 21319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.20D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.011094534553 -727.081483270707 -0.070388736155 -727.078559748185 0.002923522522 -726.880141097480 0.198418650705 -727.285559270742 -0.405418173263 -727.291850675463 -0.006291404721 -727.298220874881 -0.006370199418 -727.298609565272 -0.000388690392 -727.298664389117 -0.000054823845 -727.298668966762 -0.000004577644 -727.298645725231 0.000023241530 -727.298645417609 0.000000307622 -727.298645994764 -0.000000577155 -727.298646045954 -0.000000051190 -727.298646068457 -0.000000022503 -727.298646069270 -0.000000000813 -727.298646069321 -0.000000000051 -727.298646069365 -0.000000000044 -727.298646069349 0.000000000016 -727.298646069 19 7.237972321409e+02 -3.684075929755e+03 1.238894989908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022836. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 6.85D+02 2.09D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.83D+02 2.15D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 1.02D+00 9.77D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 6.08D-04 2.90D-03. 60 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 1.17D-07 2.87D-05. 14 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 1.31D-11 3.20D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 2.61D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.655 11.172 169.841 0.015 0.024 67.933 467.019 79.001 393.048 0.055 0.074 103.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1284.600S 2018-01-10T23:25:43.000+01:00 -18.81891 -18.81352 -18.75355 -10.02776 -9.99130 -9.98978 -9.97508 -9.95516 -9.93575 -9.93134 -9.92421 -9.92415 -9.92373 -9.92196 -9.91522 -9.90905 -1.00956 -0.99100 -0.94344 -0.80455 -0.76910 -0.73573 -0.70225 -0.68971 -0.66933 -0.64222 -0.59519 -0.57763 -0.55529 -0.52388 -0.51205 -0.48839 -0.46878 -0.46118 -0.43841 -0.42608 -0.41527 -0.40943 -0.40576 -0.39694 -0.38955 -0.37991 -0.36889 -0.36558 -0.35949 -0.35327 -0.34210 -0.32842 -0.32124 -0.30639 -0.30053 -0.29851 -0.25785 -0.24084 -0.22985 -0.22794 -0.20423 -0.09788 -0.05494 -0.04254 -0.03477 0.02967 0.03219 0.05502 0.07460 0.08515 0.08953 0.10700 0.11088 0.11561 0.11781 0.13491 0.14050 0.14995 0.15239 0.15262 0.15421 0.17247 0.17365 0.17995 0.19354 0.20109 0.21268 0.22570 0.22673 0.23857 0.24938 0.25275 0.26468 0.26883 0.27227 0.28344 0.28807 0.29296 0.29814 0.31035 0.31160 0.31338 0.32920 0.34010 0.34164 0.35059 0.35804 0.36047 0.36998 0.37490 0.37686 0.38485 0.39640 0.39682 0.41271 0.41354 0.41860 0.44569 0.44816 0.46554 0.46896 0.47657 0.49559 0.52363 0.52845 0.53261 0.56362 0.57029 0.58143 0.59616 0.61562 0.63429 0.65685 0.71002 0.73530 0.74956 0.75685 0.78280 0.78646 0.82335 0.82752 0.83468 0.84776 0.86619 0.87631 0.90974 0.91214 0.93687 0.96222 0.98103 0.99632 1.00614 1.04024 1.05386 1.06557 1.07116 1.11354 1.11738 1.14372 1.14915 1.16927 1.17954 1.18942 1.25059 1.29545 1.32007 1.32408 1.36049 1.44834 1.66463 1.73464 1.81281 22.24971 22.38746 22.44767 22.49835 22.54490 22.55831 22.56872 22.60687 22.65744 22.67110 22.70989 22.72143 22.77165 41.50792 41.55663 41.55820 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.254773 -0.272204 -0.202325 0.232043 0.205980 0.404978 -0.353914 -0.504531 0.375827 -0.415098 -0.483755 -0.809859 0.126178 -0.313148 -0.112536 -0.545160 0.246419 0.283988 0.256377 0.253060 0.240449 0.240520 0.240974 0.233528 0.233448 0.248886 0.227130 0.217518 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.254773 -0.272204 -0.202325 0.232043 0.205980 0.404978 -0.107495 -0.220543 0.375827 -0.158721 -0.230695 -0.087916 0.126178 0.153829 0.136350 -0.100512 0.00000 -8.63072119e-01 -1.78680233e+00 2.26571120e-03 2.53654532e+02 1.11720191e+01 1.69841460e+02 1.53800769e-02 2.39605694e-02 6.79328666e+01 -102.1017 -10.1272 -5.2997 -0.0010 -0.0007 -0.0002 5.9172 38.8536 76.4416 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -102.0981 38.8270 76.4414 86.4626 110.7626 132.6299 161.2306 202.3513 213.0108 243.5318 251.5738 290.1806 326.2673 347.5580 419.9249 450.5875 467.6599 504.3999 516.9361 544.9628 558.3615 562.5975 627.5270 659.8915 669.7127 705.7373 743.0294 766.6983 781.2153 818.8753 852.6611 871.9293 903.1843 939.2042 954.3718 955.7587 984.1692 994.3855 998.1299 1012.0026 1046.0624 1053.4034 1113.2591 1132.6443 1141.7955 1173.1574 1192.6441 1232.0558 1251.4394 1273.5024 1281.4442 1337.7362 1384.4921 1385.3508 1402.0173 1429.1661 1434.9694 1464.7033 1466.8096 1468.9958 1503.7449 1548.5637 1606.3047 1619.5442 1663.0579 1691.4724 2950.9858 2982.1802 3007.6398 3058.9652 3094.9553 3104.0021 3131.6737 3150.7531 3172.1208 3178.4075 3182.4437 3206.8330 1.9101 4.5968 4.5986 3.5226 4.5091 2.7311 1.3576 2.1104 4.2031 4.0632 6.9368 5.1279 4.4401 3.8885 7.4690 2.9944 5.1852 5.5760 5.5661 3.1110 1.5408 4.6935 3.9656 7.3144 3.6934 6.0467 3.2435 7.1290 6.7407 1.5069 1.6690 1.3841 2.0425 1.3175 3.7467 1.3272 1.0898 2.0046 2.8532 1.6246 1.5747 4.3382 2.7996 1.8769 1.9426 2.1871 1.0595 2.1046 1.8094 1.3879 1.5105 1.3344 3.8286 2.5950 1.4166 1.2440 4.7045 1.1283 1.0453 1.1089 3.3663 7.1061 7.4292 6.9701 4.9479 10.4698 1.0554 1.0382 1.1061 1.0970 1.0615 1.0986 1.0941 1.0883 1.0918 1.0960 1.0921 1.1140 0.0117 0.0041 0.0158 0.0155 0.0326 0.0283 0.0208 0.0509 0.1124 0.1420 0.2587 0.2544 0.2785 0.2767 0.7760 0.3582 0.6682 0.8358 0.8763 0.5444 0.2830 0.8753 0.9201 1.8766 0.9760 1.7744 1.0551 2.4690 2.4238 0.5954 0.7149 0.6200 0.9817 0.6847 2.0106 0.7143 0.6219 1.1679 1.6748 0.9803 1.0152 2.8363 2.0443 1.4186 1.4921 1.7735 0.8879 1.8822 1.6695 1.3262 1.4614 1.4069 4.3238 2.9343 1.6406 1.4970 5.7076 1.4261 1.3250 1.4099 4.4849 10.0401 11.2941 10.7715 8.0629 17.6490 5.4148 5.4398 5.8953 6.0477 5.9908 6.2362 6.3221 6.3654 6.4729 6.5235 6.5170 6.7495 2.5320 1.5757 1.7422 3.3257 0.3214 3.2335 0.0153 1.2803 0.4247 0.5028 0.7407 7.0576 0.4243 1.6699 1.5613 5.3853 11.6429 16.5131 1.9752 0.5334 20.1482 2.0428 3.9460 1.3567 6.0877 0.6959 1.0067 22.5811 37.4187 23.0771 41.7251 38.4697 9.5847 75.0268 29.9373 0.0597 27.2489 7.0141 99.5791 7.4951 8.5948 84.5555 56.0263 51.3888 6.1513 73.0112 0.9266 45.3282 114.1245 30.1877 71.1959 27.2873 43.2560 94.3500 78.6485 9.4343 35.6387 27.4993 16.9040 10.6069 8.2411 16.1314 12.7747 521.8399 10.5507 515.3144 16.6599 12.7474 28.5405 12.8755 7.7324 21.2079 2.9379 5.9942 1.8117 4.6710 3.6369 20.8942 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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