Gaussian 09 GINC-KIMIK2125 CBGUSER 000046988 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:11,8,10,7,4,5,6,9,3,1,2/CRV:1.3,3.3,8.3,9.1/rA:25OOO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29809.inp" -scrdir="/scratch/" chk=000046988.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046988 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 5 7 6 9 9 5 6 12 13 14 15 16 17 8 18 19 20 21 22 10 11 23 24 25 1.4213 1.4212 1.4209 1.3648 1.2208 1.5206 1.5198 1.0975 1.0975 1.0965 1.0965 1.0964 1.0963 1.5138 1.0957 1.0958 1.0937 1.0951 1.095 1.4775 1.3361 1.0842 1.0849 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 5 6 6 12 1 1 1 4 4 14 2 2 2 4 4 16 1 1 1 8 8 18 7 7 7 20 20 21 2 2 3 9 9 11 10 10 24 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 9 6 12 13 12 13 13 4 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 3 10 10 11 23 23 24 25 25 111.5356 115.8595 112.0 109.9351 109.9916 110.0056 110.0762 104.5757 109.829 109.3286 109.4112 109.8235 109.8179 108.609 108.8656 109.3903 109.4508 110.0269 110.0172 109.0752 109.0096 109.7828 109.7871 109.6562 109.6531 108.9406 110.9516 110.6218 110.6217 108.8226 108.8187 106.8899 126.5985 108.034 125.3674 120.0489 119.1566 120.7945 120.015 122.5265 117.4585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 9 9 9 6 6 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 1 1 1 18 18 18 19 19 19 2 2 3 3 9 9 23 23 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 7 7 7 6 6 6 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 4 14 15 8 18 19 4 16 17 3 10 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 11 23 11 23 24 25 24 25 -179.999 -59.4343 59.3914 -179.9991 -59.8662 59.8691 -179.9963 59.7431 -59.7111 -0.0056 -179.9172 179.1859 58.921 -60.4507 56.568 -63.6969 176.9314 -58.0655 -178.3304 62.2979 -179.3674 -59.5008 60.6979 -56.7895 63.0771 -176.7243 57.9321 177.7987 -62.0027 179.9934 -59.128 59.1197 59.7823 -179.339 -61.0913 -59.7922 61.0864 179.3341 179.9726 -0.0322 0.0596 -179.9452 179.9953 -0.0067 0.0001 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 3921 LenP2D= 13149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.08D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00490 0.00502 0.00584 0.01063 0.01410 0.01411 0.01415 0.02054 0.02157 0.02915 0.02934 0.03781 0.04666 0.04880 0.05430 0.05441 0.05442 0.05754 0.05757 0.05782 0.05861 0.05989 0.08159 0.10798 0.11183 0.11280 0.12063 0.13583 0.13589 0.13625 0.15270 0.15907 0.16000 0.16000 0.16029 0.16075 0.19859 0.21872 0.21949 0.22079 0.22658 0.23007 0.24831 0.25264 0.25602 0.29619 0.30345 0.30893 0.32720 0.33430 0.33960 0.34075 0.34089 0.34090 0.34104 0.34136 0.34157 0.34236 0.34376 0.34760 0.35393 0.35466 0.35763 0.39914 0.41992 0.42453 0.51271 0.59286 0.85762 RFO step: Lambda=-8.62068258D-07. 1 2 0.00097871 0.00000048 0.00000370 0.00000369 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.76685 2.77914 2.81425 2.64972 2.37439 2.89967 2.89005 2.08708 2.08706 2.10671 2.10669 2.09091 2.09091 2.88742 2.10436 2.10435 2.08861 2.08534 2.08535 2.80738 2.56627 2.06884 2.06875 2.07184 1.96320 2.02044 1.94405 1.90339 1.90365 1.91829 1.91832 1.87473 1.86883 1.92260 1.92261 1.93488 1.93495 1.88048 1.86352 1.89342 1.89340 1.96399 1.96412 1.88323 1.87700 1.91482 1.91483 1.93802 1.93803 1.88133 1.92888 1.92725 1.92724 1.89524 1.89525 1.88901 2.14854 1.91718 2.21746 2.11488 2.03042 2.13788 2.12205 2.09950 2.06164 3.14064 -1.03705 1.03505 3.14150 -1.03193 1.03172 -3.14099 1.02140 -1.02005 -0.00021 -3.14153 3.13999 1.04232 -1.04547 1.01977 -1.07789 3.11750 -1.02276 -3.12043 1.07496 3.14157 -1.06616 1.06606 -1.03009 1.04536 -3.10560 1.02970 3.10515 -1.04581 3.14152 -1.04432 1.04418 1.04642 -3.13942 -1.05092 -1.04654 1.05080 3.13931 3.14157 -0.00005 0.00025 -3.14136 3.14155 -0.00002 -0.00002 -3.14159 0.00008 0.00013 0.00025 -0.00019 -0.00051 0.00006 0.00002 0.00008 0.00008 0.00002 0.00002 0.00001 0.00001 0.00006 0.00001 0.00001 0.00002 0.00006 0.00006 0.00023 0.00008 0.00005 0.00006 0.00002 0.00009 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00004 0.00012 -0.00005 -0.00006 0.00000 0.00008 -0.00008 -0.00004 0.00008 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00004 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00033 -0.00013 -0.00043 -0.00025 -0.00023 0.00005 0.00005 -0.00020 -0.00020 -0.00013 -0.00013 -0.00013 -0.00020 -0.00020 -0.00016 0.00000 0.00000 0.00031 0.00001 -0.00005 -0.00004 -0.00007 -0.00031 0.00017 0.00006 0.00011 0.00006 0.00014 0.00012 -0.00051 -0.00014 0.00000 0.00001 -0.00013 -0.00016 0.00042 -0.00023 -0.00014 -0.00011 -0.00001 -0.00004 0.00051 -0.00013 -0.00003 -0.00002 -0.00010 -0.00011 0.00038 0.00007 0.00013 0.00014 -0.00004 -0.00004 -0.00027 0.00036 -0.00006 -0.00023 0.00009 0.00027 -0.00036 -0.00013 0.00025 -0.00011 0.00004 -0.00021 0.00032 -0.00002 -0.00023 0.00020 0.00000 0.00022 -0.00025 0.00024 -0.00017 0.00024 0.00040 0.00007 -0.00005 0.00011 -0.00022 0.00047 0.00063 0.00030 -0.00015 -0.00048 0.00016 0.00012 -0.00021 0.00043 -0.00035 -0.00068 -0.00004 0.00000 0.00007 -0.00008 0.00017 0.00025 0.00009 -0.00017 -0.00009 -0.00025 0.00018 0.00020 -0.00026 -0.00024 0.00002 0.00002 0.00001 0.00000 0.00031 0.00041 0.00058 -0.00034 -0.00029 0.00047 0.00022 0.00019 0.00020 0.00016 0.00017 0.00010 0.00010 0.00029 0.00014 0.00014 0.00019 0.00017 0.00017 0.00039 0.00007 0.00017 0.00020 0.00012 0.00057 -0.00027 0.00030 0.00019 0.00011 -0.00006 -0.00009 -0.00048 0.00028 -0.00012 -0.00012 0.00007 0.00003 -0.00013 0.00003 -0.00023 -0.00022 0.00010 0.00005 0.00025 0.00028 -0.00006 -0.00006 -0.00010 -0.00010 0.00004 0.00016 0.00005 0.00005 -0.00003 -0.00003 -0.00020 0.00033 -0.00026 -0.00007 -0.00012 0.00037 -0.00025 -0.00019 0.00038 -0.00019 0.00020 0.00038 0.00007 -0.00002 -0.00001 -0.00003 -0.00006 -0.00006 -0.00010 -0.00003 0.00003 0.00042 0.00036 0.00047 0.00017 0.00011 0.00022 0.00058 0.00052 0.00063 -0.00014 -0.00034 0.00009 0.00027 0.00006 0.00049 -0.00041 -0.00062 -0.00019 0.00000 0.00009 -0.00010 -0.00005 0.00005 -0.00014 0.00004 0.00013 -0.00006 -0.00010 -0.00008 -0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00025 0.00043 0.00091 -0.00047 -0.00073 0.00021 0.00000 0.00023 0.00025 -0.00004 -0.00003 -0.00003 -0.00003 0.00017 -0.00007 -0.00006 0.00003 0.00017 0.00017 0.00070 0.00008 0.00012 0.00016 0.00004 0.00026 -0.00010 0.00037 0.00030 0.00017 0.00008 0.00003 -0.00099 0.00014 -0.00012 -0.00011 -0.00007 -0.00013 0.00029 -0.00021 -0.00037 -0.00033 0.00008 0.00001 0.00075 0.00015 -0.00009 -0.00008 -0.00020 -0.00021 0.00042 0.00022 0.00018 0.00019 -0.00007 -0.00007 -0.00047 0.00066 -0.00034 -0.00032 -0.00003 0.00064 -0.00061 -0.00032 0.00062 -0.00030 0.00025 0.00018 0.00038 -0.00004 -0.00024 0.00017 -0.00006 0.00016 -0.00035 0.00022 -0.00015 0.00066 0.00076 0.00054 0.00012 0.00023 0.00000 0.00105 0.00115 0.00092 -0.00029 -0.00082 0.00024 0.00038 -0.00015 0.00091 -0.00076 -0.00130 -0.00023 -0.00001 0.00017 -0.00018 0.00012 0.00029 -0.00006 -0.00014 0.00004 -0.00031 0.00009 0.00012 -0.00029 -0.00026 0.00005 0.00001 0.00002 -0.00002 2.76710 2.77957 2.81516 2.64926 2.37367 2.89989 2.89005 2.08731 2.08730 2.10667 2.10666 2.09088 2.09087 2.88759 2.10429 2.10429 2.08864 2.08551 2.08552 2.80808 2.56635 2.06896 2.06892 2.07188 1.96346 2.02034 1.94441 1.90369 1.90382 1.91837 1.91835 1.87374 1.86897 1.92248 1.92250 1.93481 1.93482 1.88077 1.86331 1.89305 1.89307 1.96407 1.96413 1.88398 1.87716 1.91473 1.91475 1.93783 1.93782 1.88174 1.92910 1.92743 1.92743 1.89517 1.89517 1.88854 2.14921 1.91684 2.21714 2.11485 2.03106 2.13727 2.12173 2.10012 2.06134 3.14088 -1.03688 1.03544 3.14146 -1.03217 1.03189 -3.14105 1.02157 -1.02040 0.00001 3.14151 3.14065 1.04309 -1.04494 1.01990 -1.07767 3.11749 -1.02171 -3.11928 1.07588 3.14128 -1.06698 1.06630 -1.02971 1.04521 -3.10468 1.02893 3.10385 -1.04604 3.14151 -1.04416 1.04400 1.04654 -3.13913 -1.05097 -1.04668 1.05084 3.13900 -3.14153 0.00007 -0.00004 3.14156 -3.14159 -0.00001 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000511 0.000071 0.002678 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.099025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 5 7 6 9 9 5 6 12 13 14 15 16 17 8 18 19 20 21 22 10 11 23 24 25 1.4642 1.4707 1.4892 1.4022 1.2565 1.5344 1.5293 1.1044 1.1044 1.1148 1.1148 1.1065 1.1065 1.528 1.1136 1.1136 1.1052 1.1035 1.1035 1.4856 1.358 1.0948 1.0947 1.0964 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 5 6 5 5 5 6 6 12 1 1 1 4 4 14 2 2 2 4 4 16 1 1 1 8 8 18 7 7 7 20 20 21 2 2 3 9 9 11 10 10 24 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 9 6 12 13 12 13 13 4 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 3 10 10 11 23 23 24 25 25 112.4832 115.7628 111.3856 109.0561 109.0708 109.9098 109.9118 107.4142 107.0758 110.157 110.1576 110.8606 110.8647 107.7436 106.7717 108.485 108.4839 112.5282 112.5359 107.901 107.5443 109.7109 109.7118 111.0406 111.0408 107.792 110.5167 110.4233 110.4226 108.5895 108.5896 108.2321 123.1024 109.8465 127.051 121.1737 116.3347 122.4916 121.5846 120.2923 118.1231 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 7 7 7 5 5 5 9 9 9 6 6 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 1 1 1 18 18 18 19 19 19 2 2 3 3 9 9 23 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 5 5 5 7 7 7 6 6 6 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 4 14 15 8 18 19 4 16 17 3 10 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 11 23 11 23 24 25 24 179.9453 -59.4188 59.3041 179.9944 -59.1253 59.1134 -179.9657 58.5221 -58.4448 -0.0118 180.0034 179.9083 59.7208 -59.9011 58.4287 -61.7588 178.6193 -58.5997 -178.7872 61.5908 179.9988 -61.0865 61.0809 -59.0198 59.895 -177.9377 58.9974 177.9121 -59.9205 179.9958 -59.8353 59.8273 59.9553 -179.8758 -60.2132 -59.9625 60.2064 179.869 -180.0015 -0.0029 0.0145 180.0131 -180.0025 -0.0014 -0.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:11,8,10,7,4,5,6,9,3,1,2/CRV:1.3,3.3,8.3,9.1/rA:25OOO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.800734 0.000000 6.476466 2.310785 0.000000 2.408070 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13229 0.85945 0.93957 0.89881 0.95424 1.13540 1.36293 0.12096 0.37345 0.46662 1.13231 0.85930 0.94936 0.87903 1.00080 1.19890 1.25877 0.12402 0.37322 0.45347 1.13247 0.85921 0.97510 0.83514 1.29624 1.08116 1.02528 0.43918 0.20634 0.37374 1.17421 0.81418 0.72560 0.60685 0.85436 0.89384 0.94992 0.05944 0.13114 0.22196 1.17433 0.81420 0.74560 0.58152 0.79355 0.86353 0.96468 0.01482 0.11531 0.18593 1.17429 0.81422 0.74547 0.59307 0.78035 0.86684 0.98397 0.02252 0.09190 0.20603 1.17434 0.81422 0.74869 0.56356 0.77789 0.87658 0.96460 0.00808 0.10878 0.17601 1.17419 0.81432 0.72797 0.66839 0.89108 0.90563 0.93773 0.15534 0.17540 0.23880 1.17453 0.81404 0.80960 0.18209 0.84967 0.89887 0.74704 0.06185 0.06198 0.15511 1.17440 0.81409 0.76529 0.47052 0.92608 0.93207 0.76538 0.01160 0.13436 0.24451 1.17447 0.81420 0.76690 0.57742 0.95004 0.96812 0.68986 0.10312 0.20967 0.23361 0.51337 0.25533 0.51364 0.25507 0.52226 0.29498 0.52225 0.29444 0.51733 0.26350 0.51734 0.26306 0.52295 0.29126 0.52293 0.29137 0.51296 0.28172 0.51242 0.25834 0.51243 0.25831 0.51568 0.22584 0.51738 0.25474 0.51225 0.23436 1.0052 -0.0465 -0.0050 1.0063 -56.6113 -69.9058 -66.7080 12.7498 0.0218 -0.0431 7.7971 -5.4975 -2.2996 12.7498 0.0218 -0.0431 -48.8279 -10.8477 -0.1498 -6.2810 -12.4841 0.4208 -3.3044 2.3815 -0.0653 0.0556 -4330.8353 -282.0683 -97.1317 155.9604 -1.1063 21.0473 -0.1083 -0.1529 0.0801 -880.5577 -875.6317 -59.4423 -0.1886 0.0042 -12.4417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,8,10,7,4,5,6,9,3,1,2/CRV:1.3,3.3,8.3,9.1/rA:25OOO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.833475 0.000000 6.529849 2.338629 0.000000 2.411981 2.423047 4.246520 0.000000 1.464152 3.806909 5.206587 1.534440 0.000000 3.785985 1.489238 2.750861 1.529347 2.530774 0.000000 1.470659 6.164947 7.639591 3.757733 2.439970 4.966315 0.000000 2.419141 7.235206 8.931572 4.822194 3.755072 6.197586 1.527958 0.000000 6.127950 1.402173 1.256476 3.726741 4.968501 2.449316 7.389685 8.545097 0.000000 7.169973 2.363793 2.456649 4.771485 6.168211 3.744575 8.524427 9.550100 1.485602 0.000000 8.473345 3.640670 2.949909 6.063712 7.404118 4.912035 9.797013 10.868743 2.477866 1.358010 0.000000 2.631386 2.653344 4.652088 1.104435 2.163538 2.170038 4.016691 4.885196 3.983281 4.836879 6.152385 0.000000 2.633020 2.653184 4.651611 1.104424 2.163720 2.170056 4.017377 4.886703 3.982829 4.836472 6.151873 1.780344 0.000000 2.124034 4.147884 5.242964 2.194457 1.114825 2.795124 2.703017 4.094246 5.166422 6.441844 7.610834 2.529656 3.098969 0.000000 2.124031 4.148824 5.244579 2.194499 1.114811 2.796625 2.702114 4.093772 5.167589 6.442717 7.611816 3.098843 2.528818 1.800877 0.000000 4.154464 2.118247 2.691697 2.204502 2.826321 1.106462 5.182352 6.489927 2.704068 4.066831 5.102227 2.546411 3.109681 2.634341 3.189613 0.000000 4.155526 2.118232 2.690779 2.204596 2.826392 1.106460 5.182835 6.491079 2.703487 4.066520 5.101736 3.109742 2.546711 3.187345 2.636080 1.789167 0.000000 2.123109 6.406818 7.694191 4.090336 2.695034 5.131034 1.113577 2.190088 7.552600 8.752660 9.983912 4.604090 4.242050 3.062226 2.475804 5.412964 5.106916 0.000000 2.123120 6.407003 7.693569 4.090912 2.694954 5.130686 1.113575 2.190089 7.552524 8.752955 9.984071 4.243053 4.605216 2.476709 3.060645 5.106058 5.412132 1.799425 0.000000 3.391764 8.223910 9.804745 5.801043 4.598203 7.105415 2.177149 1.105243 9.499658 10.561055 11.864376 5.905761 5.906822 4.807097 4.806295 7.329011 7.329848 2.536582 2.536630 0.000000 2.670360 7.268595 9.077014 4.920998 4.046151 6.346313 2.174664 1.103516 8.606435 9.526188 10.857517 4.732691 5.059762 4.274258 4.635507 6.572631 6.813138 3.106210 2.535903 1.793580 0.000000 2.670285 7.268351 9.077473 4.920444 4.046151 6.346524 2.174656 1.103518 8.606423 9.525831 10.857287 5.056841 4.733649 4.635922 4.274335 6.812254 6.574770 2.535935 3.106206 1.793581 1.788152 0.000000 6.972598 2.470498 3.373401 4.664001 6.160173 3.959204 8.393783 9.275699 2.201946 1.094784 2.154068 4.584394 4.584148 6.537625 6.538193 4.425488 4.425480 8.700735 8.701397 10.328736 9.181916 9.181197 0.000000 9.298619 4.508414 4.043772 6.909394 8.312608 5.868988 10.665396 11.662614 3.485424 2.144748 1.094737 6.916353 6.915867 8.559258 8.560089 6.101578 6.101191 10.888205 10.888569 12.686422 11.604640 11.604210 2.519494 0.000000 8.826713 4.055186 2.669308 6.426082 7.635898 5.105125 10.069334 11.244421 2.699592 2.132658 1.096368 6.615134 6.614533 7.749027 7.750235 5.153832 5.153110 10.186301 10.186141 12.192854 11.291248 11.291314 3.121354 1.879355 0.000000 5.4482410 0.2652640 0.2550129 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= 134 134 134 134 134 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 3906 LenP2D= 13049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.28D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.935619925378 -538.019833869767 -0.084213944389 -538.077676349489 -0.057842479722 -537.696021077011 0.381655272478 -538.158638216192 -0.462617139181 -538.190975342858 -0.032337126666 -538.192914799314 -0.001939456456 -538.192973086584 -0.000058287270 -538.192983616444 -0.000010529860 -538.192985936082 -0.000002319638 -538.193135937664 -0.000150001582 -538.193136005259 -0.000000067595 -538.193136000920 0.000000004339 -538.193136019485 -0.000000018565 -538.193136020867 -0.000000001381 -538.193136020941 -0.000000000074 -538.193136020943 -0.000000000002 -538.193136020950 -0.000000000007 -538.193136021 18 5.364411699156e+02 -2.434045432688e+03 7.714858866134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.95485692e-01 -1.82955525e-02 -1.95371493e-03 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 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004606707 -0.029146856 -0.000230723 0.001617733 -0.022181319 -0.000276248 0.000143073 0.050899230 0.000181511 -0.000202439 -0.011293690 -0.000002230 -0.015296376 0.002296084 -0.000070925 0.029988548 0.014126546 -0.000150525 0.018169570 0.001662698 0.000149717 0.000587477 -0.006122112 -0.000004864 -0.020023464 -0.045622405 0.000067662 0.007625416 -0.001433078 -0.000128983 -0.020674432 -0.001727277 0.000133038 0.000698419 -0.000964239 0.006664079 0.000642527 -0.000894433 -0.006619171 -0.001456744 0.009761327 0.008685892 -0.001197670 0.009798635 -0.008605301 -0.001134660 0.007253001 0.004108328 -0.001291469 0.007314562 -0.003981397 0.000630458 0.009707922 -0.008204276 0.000461801 0.009649421 0.008243314 0.005977545 0.003603317 0.000066012 0.000272403 -0.002519905 0.005718428 0.000358132 -0.002501458 -0.005742831 0.005764875 -0.005366892 -0.000062725 -0.006754303 -0.004098396 0.000035232 -0.000299714 0.007799317 0.000026985 0.050899230 0.011534644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.204346655089 -538.204827703295 -0.000481048206 -538.204818630295 0.000009073000 -538.204832044818 -0.000013414523 -538.204832194754 -0.000000149936 -538.204898205905 -0.000066011150 -538.204898272048 -0.000000066143 -538.204898273420 -0.000000001372 -538.204898285286 -0.000000011866 -538.204898290409 -0.000000005123 -538.204898290631 -0.000000000222 -538.204898290639 -0.000000000008 -538.204898290630 0.000000000009 -538.204898291 13 5.356076513469e+02 -2.413024476010e+03 7.616481532741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 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 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 -18.806435 -18.759106 -18.758484 -10.028051 -9.957178 -9.946815 -9.942637 -9.927393 -9.922715 -9.900827 -9.885516 -1.005067 -0.929371 -0.927722 -0.734826 -0.717456 -0.680712 -0.629140 -0.573406 -0.544069 -0.535872 -0.494793 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13241 0.85936 0.94557 0.91884 0.93609 1.11023 1.35947 0.15060 0.38118 0.47629 1.13242 0.85924 0.95277 0.90414 0.98069 1.17600 1.25195 0.16152 0.38714 0.46509 1.13254 0.85916 0.97712 0.85293 1.29798 1.05373 1.02244 0.45326 0.21684 0.38452 1.17424 0.81421 0.72617 0.61585 0.84499 0.88757 0.94883 0.05545 0.12465 0.22117 1.17442 0.81422 0.74318 0.60684 0.77955 0.84976 0.95127 0.02208 0.11452 0.19386 1.17442 0.81419 0.74638 0.61955 0.76203 0.84243 0.97597 0.03488 0.09316 0.20658 1.17444 0.81425 0.74712 0.58886 0.74852 0.87476 0.95138 0.01598 0.11201 0.18026 1.17423 0.81435 0.72705 0.67838 0.88728 0.89451 0.93400 0.16007 0.16694 0.23960 1.17464 0.81405 0.81075 0.21969 0.83061 0.88263 0.73229 0.06162 0.05244 0.16721 1.17444 0.81414 0.76455 0.48008 0.91745 0.92278 0.76296 0.00312 0.12239 0.24706 1.17451 0.81424 0.76645 0.59417 0.93903 0.96282 0.68330 0.10289 0.20183 0.23553 0.50992 0.25944 0.50995 0.25945 0.51427 0.30244 0.51427 0.30241 0.51214 0.26379 0.51214 0.26379 0.51515 0.29862 0.51515 0.29864 0.50836 0.28928 0.50878 0.26231 0.50878 0.26231 0.51048 0.23630 0.51186 0.25929 0.50688 0.24612 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 O O O C C C C C C C C H H H H H H H H H H H H H H -0.270028 -0.270964 -0.250508 -0.413144 -0.249698 -0.269598 -0.207579 -0.676419 0.254047 -0.208979 -0.474779 0.230631 0.230609 0.183296 0.183321 0.224063 0.224067 0.186228 0.186204 0.202358 0.228903 0.228906 0.253218 0.228847 0.246998 0.00000 4.03515950e-01 -1.33980330e-02 -9.60136742e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0256 -0.0341 -0.0024 1.0262 -54.2557 -69.4109 -67.0311 13.4488 0.0104 0.0047 9.3102 -5.8450 -3.4652 13.4488 0.0104 0.0047 -50.1275 -9.8394 -0.1229 -5.2209 -17.1940 -0.1001 -2.0686 2.7333 -0.0589 0.0003 -4357.5114 -298.7290 -98.5303 166.3889 -0.8563 13.1338 -0.0502 -1.3905 -0.0708 -903.3757 -903.4462 -62.2852 0.0947 -0.4006 -16.5952 0 -538.2048983 3.504E-9 1.29E-4 6.9219228,-4.3456487,-2.5762742,9.9988695,0.0077295,0.0035273 C01 [X(C8H14O3)] 0.403516 -0.013398 -0.0009601 @ -0.000044734 -0.000031667 -0.000007782 -0.000394077 -0.000131400 -0.000010895 0.000000472 -0.000518395 -0.000014485 -0.000019395 0.000205124 0.000008681 -0.000013425 0.000029730 0.000001710 0.000186094 0.000226897 -0.000001202 0.000045647 0.000088782 0.000002611 0.000024865 0.000110388 0.000000247 0.000334005 0.000670227 0.000036526 -0.000007922 -0.000149490 -0.000011064 0.000037519 0.000068318 -0.000001006 -0.000011189 -0.000109031 0.000017729 -0.000005100 -0.000112312 -0.000019691 -0.000002326 -0.000003265 0.000023611 -0.000010361 -0.000000733 -0.000026035 -0.000010627 -0.000034656 0.000036833 -0.000003403 -0.000034372 -0.000037736 0.000011076 -0.000017323 -0.000022490 0.000011356 -0.000016672 0.000023098 0.000023966 -0.000001550 -0.000000157 0.000007794 -0.000061206 0.000027864 0.000008216 -0.000061571 -0.000027247 -0.000058048 -0.000071009 -0.000000854 -0.000044367 -0.000046153 0.000002096 -0.000066037 0.000001338 -0.000000363 144.0838 AuxInfo=1/0/N:11,8,10,7,4,5,6,9,3,1,2/CRV:1.3,3.3,8.3,9.1/rA:25OOO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000046988 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,8,10,7,4,5,6,9,3,1,2/CRV:1.3,3.3,8.3,9.1/rA:25OOO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30568.inp" -scrdir="/scratch/" chk=000046988-Freq.chk nprocshared=8 mem=31GB #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 000046988 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000669 0.000129 0.003991 0.001634 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.046834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.5637958403 138 320 138 43 43 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 25 25 25 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 0 144.0838 AuxInfo=1/0/N:11,8,10,7,4,5,6,9,3,1,2/CRV:1.3,3.3,8.3,9.1/rA:25OOO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.833475 0.000000 6.529849 2.338629 0.000000 2.411981 2.423047 4.246519 0.000000 1.464152 3.806909 5.206586 1.534440 0.000000 3.785986 1.489238 2.750861 1.529347 2.530774 0.000000 1.470659 6.164947 7.639590 3.757733 2.439970 4.966315 0.000000 2.419140 7.235205 8.931571 4.822193 3.755072 6.197586 1.527958 0.000000 6.127950 1.402173 1.256475 3.726741 4.968501 2.449316 7.389684 8.545097 0.000000 7.169974 2.363793 2.456648 4.771485 6.168211 3.744575 8.524427 9.550099 1.485602 0.000000 8.473345 3.640670 2.949909 6.063712 7.404118 4.912035 9.797013 10.868743 2.477867 1.358011 0.000000 2.631386 2.653345 4.652088 1.104435 2.163538 2.170038 4.016691 4.885195 3.983281 4.836879 6.152386 0.000000 2.633020 2.653184 4.651610 1.104424 2.163719 2.170056 4.017376 4.886702 3.982829 4.836472 6.151873 1.780344 0.000000 2.124034 4.147884 5.242964 2.194457 1.114825 2.795124 2.703017 4.094245 5.166422 6.441844 7.610835 2.529656 3.098968 0.000000 2.124031 4.148824 5.244579 2.194499 1.114811 2.796625 2.702114 4.093772 5.167590 6.442717 7.611817 3.098843 2.528818 1.800877 0.000000 4.154463 2.118247 2.691697 2.204501 2.826321 1.106462 5.182352 6.489926 2.704068 4.066831 5.102228 2.546410 3.109680 2.634341 3.189613 0.000000 4.155526 2.118232 2.690779 2.204595 2.826391 1.106460 5.182835 6.491078 2.703487 4.066520 5.101737 3.109741 2.546710 3.187345 2.636080 1.789167 0.000000 2.123109 6.406818 7.694191 4.090336 2.695034 5.131034 1.113577 2.190088 7.552600 8.752660 9.983912 4.604090 4.242049 3.062226 2.475803 5.412963 5.106916 0.000000 2.123120 6.407003 7.693569 4.090912 2.694954 5.130686 1.113575 2.190088 7.552525 8.752955 9.984071 4.243053 4.605216 2.476710 3.060645 5.106058 5.412132 1.799425 0.000000 3.391764 8.223911 9.804745 5.801044 4.598204 7.105416 2.177150 1.105244 9.499659 10.561056 11.864377 5.905761 5.906822 4.807098 4.806296 7.329012 7.329848 2.536582 2.536630 0.000000 2.670360 7.268595 9.077014 4.920998 4.046151 6.346313 2.174664 1.103516 8.606435 9.526188 10.857517 4.732690 5.059762 4.274258 4.635507 6.572630 6.813138 3.106211 2.535903 1.793580 0.000000 2.670284 7.268350 9.077473 4.920444 4.046151 6.346524 2.174656 1.103518 8.606423 9.525831 10.857287 5.056840 4.733649 4.635921 4.274334 6.812253 6.574769 2.535934 3.106206 1.793581 1.788152 0.000000 6.972598 2.470498 3.373401 4.664001 6.160172 3.959203 8.393783 9.275698 2.201947 1.094784 2.154069 4.584394 4.584148 6.537625 6.538193 4.425488 4.425480 8.700735 8.701398 10.328736 9.181916 9.181197 0.000000 9.298620 4.508414 4.043772 6.909394 8.312607 5.868988 10.665396 11.662614 3.485424 2.144748 1.094737 6.916353 6.915867 8.559258 8.560089 6.101579 6.101191 10.888205 10.888570 12.686422 11.604640 11.604210 2.519495 0.000000 8.826713 4.055186 2.669307 6.426081 7.635898 5.105124 10.069334 11.244421 2.699592 2.132658 1.096368 6.615134 6.614533 7.749027 7.750235 5.153833 5.153110 10.186300 10.186141 12.192855 11.291248 11.291313 3.121354 1.879355 0.000000 C8H14O3 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 0 144.0838 AuxInfo=1/0/N:11,8,10,7,4,5,6,9,3,1,2/CRV:1.3,3.3,8.3,9.1/rA:25OOO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 5.4482422 0.2652640 0.2550129 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= 4465 NPrTT= 22428 LenC2= 3906 LenP2D= 13049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.28D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.957602136169 -538.032835347332 -0.075233211163 -538.061876733320 -0.029041385988 -537.775824862246 0.286051871073 -538.183868129991 -0.408043267744 -538.201980523872 -0.018112393881 -538.204711789349 -0.002731265477 -538.204817566846 -0.000105777497 -538.204832171314 -0.000014604469 -538.204835513330 -0.000003342016 -538.204896337479 -0.000060824149 -538.204896400932 -0.000000063452 -538.204896376940 0.000000023992 -538.204896415338 -0.000000038398 -538.204896419110 -0.000000003772 -538.204896419160 -0.000000000050 -538.204896419174 -0.000000000014 -538.204896419 17 5.356076594234e+02 -2.413024524829e+03 7.616481731466e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 4160749568 MDV= 4114673237 LenX= 4114673237 LenY= 4114653752 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348582. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.89D+02 9.60D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 7.64D+01 2.94D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 2.25D-01 1.06D-01. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 9.95D-05 1.23D-03. 38 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 9.65D-09 1.14D-05. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 5.36D-13 1.04D-07. 2 vectors produced by pass 6 Test12= 5.24D-15 1.28D-09 XBig12= 1.63D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.55D-15 Solved reduced A of dimension 343 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.321 -1.592 86.249 0.001 -0.005 63.879 213.144 7.220 159.519 -0.003 -0.015 100.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT463.400S 2017-05-13T13:41:05.000+02:00 -18.80644 -18.75911 -18.75848 -10.02805 -9.95718 -9.94681 -9.94264 -9.92739 -9.92271 -9.90083 -9.88552 -1.00507 -0.92937 -0.92772 -0.73483 -0.71746 -0.68071 -0.62914 -0.57341 -0.54407 -0.53587 -0.49479 -0.46321 -0.44858 -0.43961 -0.42105 -0.40732 -0.39349 -0.39247 -0.37194 -0.36042 -0.35817 -0.34072 -0.33196 -0.31666 -0.31543 -0.30237 -0.29930 -0.26521 -0.25736 -0.25553 -0.22883 -0.20345 -0.09260 0.02170 0.04108 0.06275 0.08155 0.09610 0.10556 0.10963 0.12271 0.13186 0.14204 0.14633 0.14690 0.15488 0.17189 0.17651 0.18264 0.18823 0.19535 0.19703 0.20547 0.21604 0.21768 0.23345 0.24792 0.25103 0.26012 0.26904 0.27374 0.28023 0.29007 0.29662 0.30067 0.31786 0.33474 0.34058 0.35322 0.36374 0.36657 0.38866 0.40234 0.42153 0.45959 0.46027 0.46264 0.46650 0.47543 0.49429 0.53413 0.57181 0.60390 0.71502 0.72336 0.75345 0.81130 0.82502 0.82955 0.84476 0.85621 0.86620 0.87093 0.90033 0.93258 0.94985 0.97656 0.98193 0.99742 0.99863 1.04867 1.06890 1.08066 1.08455 1.13250 1.13886 1.16066 1.16513 1.18834 1.19710 1.25299 1.33269 1.36683 1.65054 1.74625 1.75013 22.30565 22.47316 22.49566 22.51299 22.56614 22.61839 22.64851 22.66187 41.50815 41.53575 41.54863 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 O O O C C C C C C C C H H H H H H H H H H H H H H -0.270027 -0.270964 -0.250508 -0.413147 -0.249697 -0.269598 -0.207580 -0.676418 0.254048 -0.208979 -0.474782 0.230631 0.230609 0.183296 0.183321 0.224062 0.224067 0.186227 0.186205 0.202357 0.228902 0.228905 0.253219 0.228847 0.247000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.270027 -0.270964 -0.250508 0.048094 0.116920 0.178531 0.164853 -0.016253 0.254048 0.044240 0.001065 0.00000 -4.03446159e-01 -1.52413224e-02 1.16222010e-03 1.53321060e+02 -1.59167033e+00 8.62492223e+01 7.04863891e-04 -4.90575906e-03 6.38794671e+01 -13.4018 -0.0008 -0.0007 0.0007 1.5641 5.4434 25.0992 38.0390 54.5437 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 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