Gaussian 09 GINC-KIMIK2062 CBGUSER 000074283 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:8,14,5,3,4,9,10,11,12,7,13,6,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s7;s7;s9;s10;s2s11s12;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26147.inp" -scrdir="/scratch/" chk=000074283.chk nprocshared=4 mem=3GB #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 000074283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 6 13 14 4 5 15 16 6 17 18 8 19 20 7 9 10 21 22 23 11 24 12 25 13 26 13 27 28 29 30 1.229 1.3608 1.4269 1.5299 1.5283 1.0971 1.0973 1.5213 1.0957 1.0958 1.5202 1.0962 1.0961 1.4927 1.376 1.3762 1.0944 1.0947 1.0947 1.3949 1.0837 1.395 1.0855 1.395 1.0866 1.395 1.0847 1.0952 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 13 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 8 8 19 1 1 4 6 6 9 5 5 5 21 21 22 7 7 11 7 7 12 9 9 13 10 10 13 2 2 11 2 2 2 28 28 29 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 8 19 20 19 20 20 4 7 7 9 10 10 21 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 11 12 12 28 29 30 29 30 30 117.0764 111.3293 109.7422 109.6067 109.7463 109.58 106.7262 112.2148 108.7766 108.6605 108.7872 108.6197 109.7621 111.512 109.8865 109.8412 109.0412 109.2329 107.224 122.073 119.2298 118.6971 118.6195 118.6039 122.7766 110.2667 110.9904 111.0099 108.0837 108.0784 108.3054 118.6133 123.9259 117.4607 118.6112 122.502 118.8869 120.007 119.705 120.288 120.001 116.1775 123.8215 120.0013 120.0077 119.991 111.5548 111.5536 107.1622 112.277 106.9686 106.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 14 14 13 13 13 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 1 1 4 4 6 6 10 10 6 6 9 9 7 7 24 24 7 7 25 25 9 9 26 26 10 10 27 27 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 28 29 30 6 17 18 6 17 18 6 17 18 8 19 20 8 19 20 8 19 20 1 7 1 7 1 7 21 22 23 21 22 23 21 22 23 9 10 9 10 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 2 12 2 12 2 11 2 11 -179.9937 -0.0684 63.2644 -63.1955 -179.9658 -178.4697 61.1144 -58.3412 59.8295 -60.5864 179.9581 -57.0703 -177.4862 63.0582 178.4523 57.4221 -60.3064 -59.8493 179.1205 61.392 57.0373 -63.9929 178.2786 -0.6591 179.4212 119.7506 -60.169 -120.8114 59.269 179.9138 60.1727 -60.3392 -58.5643 -178.3053 61.1828 58.3191 -61.422 178.0661 -179.927 0.0867 -0.005 -179.9914 -179.982 0.06 0.0038 -179.9543 179.982 0.0037 -0.0038 -179.982 -0.0113 179.9942 179.9494 -0.045 0.0113 -179.9879 179.9903 -0.0088 179.9443 0.019 -0.0613 -179.9866 -179.9443 -0.019 0.0548 179.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 158 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 5951 LenP2D= 19782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.42D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00384 0.00483 0.00499 0.00860 0.01336 0.01898 0.02155 0.02155 0.02156 0.02164 0.02208 0.02210 0.02261 0.02291 0.02349 0.03136 0.03523 0.03588 0.04103 0.04651 0.04869 0.04953 0.05540 0.05631 0.08305 0.08379 0.08952 0.09819 0.10727 0.11921 0.12224 0.12270 0.13154 0.14990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16106 0.16301 0.21180 0.21881 0.21902 0.22093 0.22260 0.22926 0.24007 0.24615 0.25018 0.25225 0.28458 0.29591 0.29770 0.30424 0.30729 0.31702 0.33683 0.33991 0.34016 0.34108 0.34131 0.34178 0.34199 0.34211 0.34262 0.34276 0.34301 0.34683 0.35228 0.35323 0.35516 0.36303 0.38027 0.42525 0.43468 0.45266 0.46870 0.49482 0.51078 0.55203 0.88923 RFO step: Lambda=-1.84038777D-06. 1 2 3 0.00150299 0.00000247 0.00000000 0.00000141 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.39828 2.64057 2.77372 2.90908 2.91907 2.09149 2.09144 2.89802 2.09875 2.09874 2.91754 2.09704 2.09712 2.83081 2.69309 2.68377 2.08892 2.09038 2.09034 2.65077 2.06864 2.65743 2.07001 2.68255 2.06727 2.68433 2.06710 2.09136 2.09135 2.07719 2.05745 1.96348 1.90765 1.90716 1.91886 1.91925 1.84353 1.98550 1.92121 1.92089 1.89525 1.89472 1.84037 1.96507 1.91016 1.91073 1.91009 1.90995 1.85457 2.10728 2.10449 2.07141 2.14686 2.07192 2.06441 1.94759 1.93564 1.93577 1.88266 1.88272 1.87673 2.11121 2.09934 2.07263 2.12140 2.05300 2.10878 2.09143 2.12435 2.06741 2.08013 2.09004 2.11301 2.01116 2.17423 2.09780 1.94077 1.94082 1.83189 1.91564 1.91659 1.91658 -3.14133 0.00027 1.07020 -1.07025 3.14157 -3.13130 1.02042 -1.00076 1.01514 -1.11633 -3.13751 -0.99440 -3.12586 1.13614 3.14142 1.01302 -1.01313 -1.01135 -3.13975 1.11728 1.01136 -1.11704 3.13999 -0.00281 -3.14071 2.14294 -0.99497 -2.14775 0.99753 3.13873 1.03928 -1.04484 -1.01602 -3.11546 1.08360 1.00966 -1.08979 3.10927 -3.13613 0.00594 0.00178 -3.13934 -3.14099 0.00078 0.00013 -3.14129 3.14077 -0.00051 -0.00037 3.14153 0.00019 -3.14142 -3.14157 0.00000 0.00028 -3.14115 3.14155 0.00013 3.14131 -0.00029 -0.00026 3.14132 -3.14154 0.00005 -0.00012 3.14148 0.00003 -0.00012 0.00000 0.00015 0.00009 0.00006 0.00006 0.00013 0.00000 0.00005 0.00008 0.00008 0.00007 0.00034 0.00009 0.00005 0.00008 0.00007 0.00007 0.00030 0.00004 0.00031 0.00002 0.00011 0.00006 0.00015 0.00012 0.00002 0.00002 0.00016 0.00013 -0.00009 0.00002 0.00004 0.00003 0.00001 -0.00001 -0.00011 0.00002 -0.00001 0.00001 0.00007 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00018 -0.00004 -0.00015 -0.00008 0.00001 0.00008 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00011 -0.00008 -0.00006 0.00017 -0.00011 0.00002 -0.00008 0.00006 0.00004 -0.00010 0.00006 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00012 0.00002 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00008 -0.00008 0.00004 -0.00012 0.00011 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00010 -0.00010 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00052 -0.00139 0.00059 0.00035 0.00005 0.00006 0.00060 -0.00008 -0.00007 0.00034 0.00010 0.00010 0.00109 0.00008 0.00014 0.00017 0.00011 0.00011 0.00054 0.00006 0.00049 0.00000 0.00006 0.00012 0.00025 0.00025 0.00024 0.00024 0.00029 0.00044 -0.00019 0.00000 0.00001 -0.00006 -0.00003 0.00030 -0.00039 -0.00008 -0.00015 -0.00018 0.00004 0.00085 -0.00001 -0.00001 0.00000 -0.00004 -0.00009 0.00018 0.00054 0.00000 -0.00056 0.00005 -0.00003 -0.00002 -0.00001 0.00007 0.00002 -0.00009 -0.00006 0.00007 0.00005 0.00048 -0.00054 -0.00008 0.00082 -0.00074 0.00005 -0.00051 0.00047 0.00014 -0.00023 0.00009 0.00031 -0.00016 -0.00015 0.00045 0.00045 0.00036 -0.00042 -0.00042 -0.00042 -0.00001 -0.00002 0.00009 -0.00001 0.00004 0.00077 0.00135 0.00044 0.00097 0.00155 0.00064 0.00061 0.00118 0.00028 -0.00138 -0.00131 -0.00151 -0.00155 -0.00147 -0.00168 -0.00125 -0.00117 -0.00137 0.00159 -0.00279 0.00109 -0.00329 0.00202 -0.00236 -0.00006 0.00000 -0.00014 -0.00012 -0.00006 -0.00020 0.00001 0.00008 -0.00006 -0.00233 -0.00233 0.00204 0.00205 -0.00006 -0.00001 -0.00006 -0.00001 0.00005 0.00001 0.00005 0.00002 0.00005 0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00006 0.00010 0.00087 -0.00001 -0.00005 0.00008 0.00008 -0.00009 0.00004 0.00009 -0.00008 0.00007 0.00006 0.00015 -0.00007 -0.00016 0.00006 0.00005 0.00007 0.00017 0.00000 0.00022 0.00000 0.00008 0.00004 0.00007 0.00006 -0.00018 -0.00017 0.00019 0.00036 -0.00031 0.00013 0.00017 0.00009 -0.00004 -0.00001 -0.00036 -0.00012 -0.00001 0.00025 0.00014 0.00016 -0.00020 0.00014 0.00009 -0.00009 0.00002 0.00006 0.00026 -0.00016 -0.00010 -0.00045 0.00004 0.00040 -0.00018 0.00008 0.00010 0.00000 -0.00004 0.00005 -0.00024 0.00036 -0.00013 -0.00028 0.00048 -0.00020 0.00007 -0.00012 0.00006 0.00011 -0.00051 0.00039 0.00004 0.00002 -0.00006 -0.00033 -0.00036 0.00054 0.00047 -0.00016 -0.00017 -0.00005 -0.00005 0.00000 -0.00012 -0.00005 -0.00204 -0.00201 -0.00213 -0.00204 -0.00201 -0.00212 -0.00219 -0.00216 -0.00227 0.00124 0.00139 0.00119 0.00127 0.00142 0.00122 0.00127 0.00142 0.00122 0.00055 0.00055 0.00032 0.00032 0.00071 0.00071 0.00083 0.00090 0.00072 0.00080 0.00087 0.00070 0.00084 0.00091 0.00073 -0.00092 -0.00096 -0.00092 -0.00096 -0.00004 -0.00010 -0.00001 -0.00006 0.00011 0.00004 0.00007 0.00001 -0.00007 -0.00003 -0.00002 0.00002 -0.00006 -0.00009 0.00001 -0.00002 0.00009 0.00008 0.00005 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00019 -0.00042 -0.00052 0.00057 0.00030 0.00013 0.00013 0.00051 -0.00004 0.00002 0.00026 0.00018 0.00016 0.00124 0.00001 -0.00003 0.00023 0.00017 0.00018 0.00071 0.00006 0.00071 0.00000 0.00014 0.00016 0.00031 0.00031 0.00007 0.00007 0.00048 0.00080 -0.00049 0.00014 0.00017 0.00002 -0.00008 0.00028 -0.00076 -0.00020 -0.00016 0.00006 0.00018 0.00101 -0.00021 0.00012 0.00009 -0.00013 -0.00007 0.00024 0.00081 -0.00015 -0.00065 -0.00040 0.00001 0.00039 -0.00019 0.00015 0.00012 -0.00009 -0.00010 0.00011 -0.00019 0.00085 -0.00066 -0.00036 0.00130 -0.00094 0.00011 -0.00064 0.00053 0.00026 -0.00074 0.00048 0.00035 -0.00014 -0.00021 0.00012 0.00009 0.00090 0.00006 -0.00058 -0.00058 -0.00007 -0.00007 0.00009 -0.00013 -0.00001 -0.00127 -0.00067 -0.00169 -0.00106 -0.00046 -0.00148 -0.00157 -0.00097 -0.00199 -0.00014 0.00009 -0.00032 -0.00029 -0.00006 -0.00046 0.00003 0.00026 -0.00015 0.00214 -0.00224 0.00141 -0.00297 0.00273 -0.00165 0.00076 0.00090 0.00058 0.00068 0.00081 0.00050 0.00085 0.00098 0.00067 -0.00325 -0.00329 0.00112 0.00109 -0.00010 -0.00011 -0.00007 -0.00008 0.00016 0.00005 0.00012 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00009 -0.00012 0.00002 -0.00001 0.00006 0.00006 0.00004 0.00005 0.00000 -0.00001 0.00003 0.00003 2.39809 2.64015 2.77319 2.90965 2.91937 2.09162 2.09157 2.89853 2.09871 2.09876 2.91780 2.09722 2.09727 2.83205 2.69310 2.68375 2.08914 2.09054 2.09052 2.65148 2.06870 2.65813 2.07002 2.68268 2.06742 2.68464 2.06741 2.09143 2.09141 2.07767 2.05826 1.96299 1.90779 1.90734 1.91889 1.91918 1.84381 1.98475 1.92101 1.92073 1.89531 1.89490 1.84138 1.96486 1.91028 1.91082 1.90996 1.90987 1.85481 2.10809 2.10434 2.07075 2.14646 2.07193 2.06480 1.94740 1.93579 1.93588 1.88257 1.88262 1.87685 2.11102 2.10019 2.07197 2.12104 2.05431 2.10784 2.09154 2.12371 2.06793 2.08039 2.08930 2.11349 2.01151 2.17409 2.09759 1.94089 1.94092 1.83279 1.91569 1.91600 1.91599 -3.14139 0.00020 1.07030 -1.07038 3.14155 -3.13257 1.01976 -1.00244 1.01407 -1.11679 -3.13899 -0.99598 -3.12684 1.13415 3.14128 1.01311 -1.01345 -1.01163 -3.13981 1.11682 1.01139 -1.11679 3.13984 -0.00067 3.14023 2.14435 -0.99794 -2.14502 0.99587 3.13949 1.04018 -1.04426 -1.01534 -3.11465 1.08410 1.01050 -1.08881 3.10994 -3.13938 0.00265 0.00290 -3.13825 -3.14109 0.00067 0.00006 -3.14136 3.14092 -0.00046 -0.00025 3.14155 0.00017 -3.14143 -3.14158 0.00000 0.00019 -3.14127 3.14157 0.00011 3.14137 -0.00023 -0.00022 3.14137 -3.14155 0.00005 -0.00009 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000336 0.000073 0.005373 0.001504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.551271e-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 R30 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 6 13 14 4 5 15 16 6 17 18 8 19 20 7 9 10 21 22 23 11 24 12 25 13 26 13 27 28 29 30 1.2691 1.3973 1.4678 1.5394 1.5447 1.1068 1.1067 1.5336 1.1106 1.1106 1.5439 1.1097 1.1097 1.498 1.4251 1.4202 1.1054 1.1062 1.1062 1.4027 1.0947 1.4062 1.0954 1.4195 1.094 1.4205 1.0939 1.1067 1.1067 1.0992 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 13 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 8 8 19 1 1 4 6 6 9 5 5 5 21 21 22 7 7 11 7 7 12 9 9 13 10 10 13 2 2 11 2 2 2 28 28 29 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 8 19 20 19 20 20 4 7 7 9 10 10 21 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 11 12 12 28 29 30 29 30 30 117.8834 112.4993 109.3004 109.2723 109.9428 109.9652 105.6266 113.761 110.077 110.0588 108.5896 108.5594 105.4452 112.5903 109.4438 109.4767 109.4401 109.4318 106.259 120.7383 120.5786 118.6828 123.0059 118.7122 118.2819 111.5889 110.9042 110.9114 107.8685 107.8721 107.5288 120.9633 120.2836 118.7531 121.5472 117.6284 120.8244 119.83 121.7163 118.4537 119.1827 119.7507 121.0667 115.2309 124.5741 120.195 111.1982 111.201 104.9595 109.7579 109.8124 109.8117 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 14 14 13 13 13 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 1 1 4 4 6 6 10 10 6 6 9 9 7 7 24 24 7 7 25 25 9 9 26 26 10 10 27 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 11 12 28 29 30 6 17 18 6 17 18 6 17 18 8 19 20 8 19 20 8 19 20 1 7 1 7 1 7 21 22 23 21 22 23 21 22 23 9 10 9 10 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 2 12 2 12 2 11 2 -179.9849 0.0154 61.3182 -61.3207 179.9984 -179.4102 58.4659 -57.3392 58.163 -63.9609 -179.766 -56.975 -179.0989 65.096 179.9904 58.0418 -58.0482 -57.9459 -179.8945 64.0155 57.9467 -64.0019 179.9081 -0.1608 180.0504 122.7812 -57.0076 -123.0571 57.1542 179.8359 59.5463 -59.8651 -58.2134 -178.503 62.0856 57.8491 -62.4405 178.1481 -179.687 0.3402 0.1022 -179.8707 -179.9655 0.0446 0.0075 -179.9825 179.9528 -0.0295 -0.0214 179.9964 0.0112 -179.9901 -179.9987 0.0 0.0162 -179.9744 179.9978 0.0072 179.9837 -0.0166 -0.0151 179.9846 -179.9972 0.0031 -0.0068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,14,5,3,4,9,10,11,12,7,13,6,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s7;s7;s9;s10;s2s11s12;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.297054 0.000000 2.777699 7.941010 0.000000 2.410404 6.474586 1.529851 0.000000 4.294593 8.929386 1.528294 2.525265 0.000000 1.228950 5.605014 2.532690 1.521267 3.885735 0.000000 2.351597 4.112324 3.919337 2.592901 5.115972 1.492690 0.000000 5.166875 10.348218 2.520044 3.878374 1.520207 5.052053 6.411361 0.000000 3.573892 3.658531 4.402519 2.885024 5.279095 2.467593 1.375971 6.722797 0.000000 2.754999 3.658588 4.999469 3.843305 6.325454 2.467571 1.376180 7.518584 2.416073 0.000000 4.732311 2.386727 5.797329 4.278999 6.639594 3.746629 2.382703 8.100860 1.394876 2.789803 0.000000 4.148852 2.386762 6.262817 4.975792 7.498551 3.746726 2.382939 8.772621 2.789906 1.394972 2.416100 0.000000 4.961492 1.360842 6.597830 5.150622 7.633225 4.244172 2.751482 9.028182 2.416209 2.416177 1.395023 1.394976 0.000000 6.857484 1.426899 8.846060 7.455049 9.964278 6.382321 4.928498 11.321429 4.793413 4.103438 3.670988 2.708709 2.378161 0.000000 2.725617 8.241629 1.097146 2.162895 2.161578 2.777889 4.196581 2.762883 4.838204 5.128928 6.206562 6.435872 6.894148 9.061047 0.000000 2.694114 8.217699 1.097264 2.161253 2.159545 2.754259 4.172818 2.738151 4.822922 5.098485 6.189403 6.406562 6.870436 9.032874 1.760869 0.000000 3.101142 6.405005 2.149477 1.095745 2.760800 2.142098 2.855174 4.174110 2.834218 4.144127 4.150912 5.135376 5.138167 7.465256 2.483360 3.058292 0.000000 3.104830 6.391221 2.148049 1.095839 2.736588 2.140013 2.846127 4.140825 2.819820 4.136830 4.136113 5.125469 5.125301 7.452920 3.058749 2.496080 1.792626 0.000000 4.719975 8.847456 2.162680 2.747990 1.096233 4.161230 5.235706 2.144794 5.224943 6.495845 6.526982 7.582808 7.596276 9.942478 3.069059 2.518884 3.091130 2.502400 0.000000 4.742592 8.899959 2.162026 2.770196 1.096127 4.191730 5.276909 2.147170 5.269880 6.538288 6.575801 7.630220 7.646386 9.995265 2.503461 3.067051 2.553072 3.090323 1.764890 0.000000 6.195157 11.078906 3.470640 4.678305 2.159021 5.974496 7.262058 1.094413 7.423523 8.436265 8.769366 9.641868 9.789438 12.122441 3.763151 3.745171 4.847568 4.810242 2.472233 2.473536 0.000000 5.181226 10.627053 2.781215 4.206992 2.168328 5.222260 6.629127 1.094699 7.058545 7.651470 8.442217 8.943984 9.292976 11.537987 2.572700 3.091600 4.394005 4.711411 3.064071 2.504427 1.771968 0.000000 5.161608 10.581503 2.782824 4.191914 2.168567 5.197835 6.595700 1.094693 7.023564 7.614908 8.402487 8.902810 9.250391 11.490990 3.130437 2.547721 4.727805 4.345376 2.500331 3.065857 1.771904 1.774679 0.000000 3.947511 4.509277 4.030675 2.524728 4.628374 2.726941 2.175324 6.128789 1.083663 3.414407 2.124641 3.872801 3.380380 5.746132 4.586295 4.580103 2.300704 2.284890 4.481718 4.523527 6.715933 6.546884 6.516203 0.000000 2.477870 4.525745 5.104898 4.214154 6.549646 2.703117 2.162804 7.583754 3.407137 1.085547 3.875203 2.141828 3.392262 4.711860 5.096127 5.061433 4.638828 4.634751 6.819731 6.857986 8.573318 7.623585 7.589491 4.328174 0.000000 5.687333 2.634471 6.412533 4.884492 7.057797 4.617094 3.368951 8.561226 2.151399 3.876394 1.086601 3.402760 2.157732 4.051996 6.887362 6.874711 4.628373 4.612467 6.848452 6.897404 9.124263 8.964128 8.924322 2.433110 4.961804 0.000000 4.756218 2.693614 7.110591 5.914224 8.418964 4.578262 3.342566 9.629563 3.872856 2.111287 3.423170 1.084691 2.192473 2.408511 7.208926 7.176581 6.116076 6.107243 8.540799 8.588228 10.540813 9.750006 9.707737 4.956240 2.398005 4.333767 0.000000 6.734939 2.093772 8.851431 7.522067 10.026197 6.368178 4.978370 11.333354 5.013878 4.032207 4.033317 2.717894 2.718720 1.095233 9.112085 8.904559 7.689637 7.463131 9.964420 10.175535 12.168317 11.585146 11.398307 6.003926 4.506259 4.530341 2.227490 0.000000 6.735022 2.093805 8.854822 7.522380 10.036057 6.368516 4.978492 11.350641 5.013801 4.032396 4.033038 2.717901 2.718245 1.095293 8.936631 9.084531 7.473976 7.677851 10.133030 10.025649 12.188137 11.463455 11.557183 6.003622 4.506719 4.529957 2.227734 1.818984 0.000000 7.933230 2.038883 9.842850 8.417991 10.906123 7.412566 5.939878 12.294388 5.664953 5.183098 4.425158 3.788694 3.272964 1.094963 10.081145 10.053897 8.378248 8.365172 10.843764 10.897919 13.062052 12.533781 12.485213 6.545849 5.806702 4.583335 3.486124 1.760247 1.760305 0.000000 2.5773564 0.2334987 0.2155792 -9.91149 -9.90741 -9.90717 -9.90665 -9.90236 -9.89316 -9.88098 -9.87821 -9.87049 -1.00330 -0.95850 -0.79856 -0.72795 -0.71014 -0.69672 -0.66933 -0.65043 -0.59096 -0.56277 -0.55218 -0.51741 -0.50224 -0.48109 -0.44903 -0.43489 -0.42959 -0.42381 -0.41279 -0.39205 -0.38773 -0.37990 -0.37148 -0.36101 -0.35612 -0.33750 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2.529938 2.527534 0.000000 5.255397 10.818373 2.831746 4.263813 2.196808 5.303941 6.705471 1.106181 7.232819 7.773555 8.624477 9.091110 9.467323 11.828800 2.614836 3.159257 4.465943 4.801863 3.106667 2.547200 1.787719 0.000000 5.251648 10.816815 2.834346 4.265481 2.196883 5.301756 6.703760 1.106158 7.234070 7.769205 8.625290 9.087072 9.465611 11.825337 3.163009 2.618137 4.808973 4.464497 2.545073 3.106605 1.787741 1.784457 0.000000 4.069249 4.533170 4.164148 2.650820 4.781203 2.810400 2.191505 6.308147 1.094678 3.441653 2.154825 3.926333 3.427345 5.848357 4.715639 4.720125 2.367653 2.373353 4.640206 4.635682 6.911662 6.714350 6.718381 0.000000 2.461018 4.664671 5.111686 4.195397 6.574621 2.669990 2.158635 7.641271 3.424992 1.095405 3.915204 2.180846 3.439855 4.976346 5.087921 5.072810 4.626887 4.624876 6.854358 6.865859 8.644934 7.669615 7.663178 4.335365 0.000000 5.848655 2.554331 6.607617 5.069952 7.284529 4.751268 3.461724 8.812715 2.185821 3.913710 1.093951 3.441530 2.166008 4.019684 7.071546 7.073583 4.770618 4.773704 7.089413 7.087388 9.398809 9.196499 9.198989 2.504584 5.008945 0.000000 4.875066 2.786099 7.252316 6.034371 8.580449 4.678945 3.451509 9.821707 3.925554 2.168111 3.459273 1.093862 2.194984 2.588799 7.334163 7.322565 6.221813 6.220322 8.713038 8.723016 10.749016 9.925237 9.919704 5.020173 2.510363 4.349903 0.000000 7.006445 2.133996 9.121754 7.762480 10.307706 6.600535 5.203681 11.656616 5.127449 4.224960 4.097906 2.879986 2.779316 1.106699 9.371730 9.190979 7.890419 7.684032 10.251071 10.414651 12.502689 11.894644 11.753679 6.121805 4.773372 4.518086 2.385048 0.000000 7.005345 2.134025 9.122839 7.763833 10.311939 6.601062 5.203933 11.660350 5.127764 4.224935 4.098111 2.879855 2.779373 1.106692 9.199454 9.362654 7.686810 7.891280 10.412144 10.264739 12.507689 11.760933 11.893143 6.122160 4.773280 4.518257 2.384749 1.810418 0.000000 8.182761 2.048317 10.057795 8.604506 11.118586 7.605585 6.124427 12.547155 5.709897 5.361264 4.426584 3.962977 3.325747 1.099202 10.296337 10.290170 8.517355 8.517146 11.056023 11.061870 13.318879 12.778001 12.775105 6.581268 6.071061 4.476239 3.682754 1.804900 1.804886 0.000000 2.4944093 0.2228262 0.2058852 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 5912 LenP2D= 19529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.57D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.179053064915 -616.224059904511 -0.045006839596 -616.405436003890 -0.181376099378 -616.362528922186 0.042907081703 -616.479860846791 -0.117331924605 -616.486201516932 -0.006340670141 -616.486662241126 -0.000460724194 -616.486764994293 -0.000102753166 -616.486768237329 -0.000003243037 -616.486706956136 0.000061281194 -616.486706790116 0.000000166020 -616.486707168507 -0.000000378391 -616.486707212328 -0.000000043821 -616.486707231932 -0.000000019605 -616.486707234007 -0.000000002074 -616.486707234042 -0.000000000035 -616.486707234056 -0.000000000014 -616.486707234064 -0.000000000008 -616.486707234 18 6.143862854428e+02 -3.107657116140e+03 1.041350990180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00245778e+00 -5.62126288e-01 1.94053228e-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 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019444763 0.052995415 0.000320554 0.012553613 -0.030877769 -0.000176970 0.002033267 -0.004223401 0.000304211 -0.006710403 0.012065963 0.000317568 0.000794968 0.003938033 -0.000018488 0.016337275 -0.035319632 -0.000632957 -0.054382891 0.009067410 -0.000216043 -0.005547954 -0.002818294 -0.000165778 0.024042337 -0.027226208 -0.000096336 0.025998122 0.011594346 0.000273633 -0.001597300 -0.020784837 -0.000210544 -0.009150624 0.024566824 0.000065511 -0.000228408 0.011242346 0.000208792 0.021539467 0.001731304 0.000125767 -0.000607843 0.004548374 -0.003835825 -0.000358170 0.004650242 0.003783849 0.002870626 -0.008239047 -0.003505326 0.002702459 -0.008336952 0.003252463 0.002438031 -0.005721158 0.005815672 0.001807777 -0.005825982 -0.006021740 -0.007271699 -0.003749424 0.000146661 -0.002044521 0.004730068 -0.005113868 -0.001630417 0.004561871 0.005317574 -0.006566237 -0.001173242 -0.000032141 -0.007473897 0.003406874 -0.000030357 0.004878171 -0.004494375 -0.000001632 0.007199360 0.000157544 0.000041344 -0.002348761 0.007739255 0.003793884 -0.002291178 0.007772089 -0.003684716 0.002459594 -0.005977637 -0.000024761 0.054382891 0.012444847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.503972911167 -616.504099850642 -0.000126939475 -616.504094658401 0.000005192241 -616.504101196907 -0.000006538506 -616.504026992172 0.000074204735 -616.504026501715 0.000000490456 -616.504027224435 -0.000000722720 -616.504027209657 0.000000014779 -616.504027245223 -0.000000035566 -616.504027245681 -0.000000000458 -616.504027245792 -0.000000000111 -616.504027245795 -0.000000000003 -616.504027246 12 6.133604717144e+02 -3.073844636408e+03 1.025093843531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807035 -18.742726 -9.979981 -9.979667 -9.961194 -9.920683 -9.917716 -9.915825 -9.915006 -9.914161 -9.899841 -9.887265 -9.883358 -9.876249 -0.982731 -0.937027 -0.787099 -0.721219 -0.703149 -0.691583 -0.664776 -0.645930 -0.589443 -0.560700 -0.550267 -0.515227 -0.495207 -0.481164 -0.442166 -0.424239 -0.421875 -0.420636 -0.410147 -0.387059 -0.383345 -0.380096 -0.370712 -0.363666 -0.350248 -0.342427 -0.328925 -0.324652 -0.315265 -0.299054 -0.289983 -0.286720 -0.280746 -0.280151 -0.273302 -0.239542 -0.205661 -0.193686 -0.084875 -0.047793 0.002328 0.032897 0.080893 0.082976 0.088778 0.099449 0.105967 0.121579 0.123994 0.135794 0.148975 0.152010 0.156176 0.158682 0.159403 0.163882 0.179790 0.183847 0.185098 0.187901 0.196864 0.201543 0.211054 0.221588 0.222060 0.234673 0.246001 0.248468 0.265138 0.271416 0.277629 0.281133 0.282712 0.290994 0.302270 0.311735 0.318537 0.322082 0.324997 0.335385 0.345821 0.353819 0.369047 0.371661 0.376289 0.381997 0.385299 0.392877 0.408442 0.419835 0.423146 0.432625 0.450724 0.463478 0.469550 0.478922 0.491888 0.503671 0.505893 0.527447 0.551968 0.578107 0.614226 0.616533 0.641012 0.661453 0.678829 0.731124 0.762004 0.763242 0.787348 0.810389 0.823376 0.855570 0.871061 0.900997 0.909733 0.933535 0.944377 0.978511 0.983832 0.990910 1.006158 1.024767 1.036232 1.040934 1.063275 1.086469 1.104707 1.108701 1.122190 1.129582 1.139870 1.156153 1.169270 1.180820 1.234208 1.287889 1.331222 1.377442 1.452965 1.501873 1.675627 1.767161 22.298944 22.498323 22.502322 22.539431 22.562878 22.579228 22.610875 22.662347 22.687574 22.692277 22.717653 22.777520 41.542415 41.554554 29.116394 29.117214 15.956972 15.955955 15.958242 15.954478 15.954263 15.954040 15.953596 15.954093 15.955598 15.958908 15.957840 15.957658 2.545099 2.611190 1.556409 1.427462 1.645841 1.586872 1.505522 1.604721 1.509188 1.530660 1.580210 1.273162 1.227419 1.777771 1.374914 1.164471 1.444831 0.881536 1.289045 1.290363 1.318634 0.985459 1.335441 1.538991 1.049992 1.654880 1.387197 1.351390 1.647507 1.219578 1.816019 1.528738 1.304985 1.707591 1.057647 1.141750 1.768014 2.334484 1.846803 1.390037 1.834777 1.919417 1.210963 1.159370 1.059727 1.114650 1.826817 1.011812 1.176921 1.356892 1.477516 1.193169 1.274442 1.277880 1.185976 1.469396 1.467526 0.822499 1.688354 1.220884 1.138779 1.167499 1.363591 1.111010 1.203808 1.603275 1.641887 1.547774 1.971996 1.286073 1.392736 1.215008 1.733061 1.657900 1.169588 1.827996 1.246124 1.481318 1.347127 1.475704 1.996313 1.519460 1.417941 1.899485 2.135338 1.405147 1.532563 2.014079 1.394244 2.221941 2.042604 2.243000 2.466269 1.410441 2.150226 2.580955 1.398068 1.452674 2.386802 2.730119 2.062981 2.213045 3.415993 2.635127 2.117117 2.306799 2.146597 2.565624 2.243736 2.759876 2.254795 2.637094 2.429272 2.923250 2.995531 2.785053 2.737428 2.994213 2.919834 2.939957 3.083521 2.963255 2.970939 2.430357 2.498089 3.076641 2.665503 2.610433 2.656816 2.974458 2.693342 2.572858 2.622469 3.049224 2.682809 2.592318 2.603855 2.689714 2.714341 2.794039 2.912043 2.876898 5.155253 5.375790 57.409942 57.411599 57.393063 57.415548 57.407379 57.402940 57.403803 57.386110 57.384908 57.380860 57.398875 57.381276 105.841837 105.844560 6.133604717144D+02 PT956.500S Tue Jun 6 18:22:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.205673 -0.229890 -0.365960 -0.526184 -0.354053 0.104887 0.312974 -0.700971 -0.320222 -0.397028 -0.401484 -0.390380 0.358042 -0.565171 0.214381 0.213253 0.231971 0.230079 0.192547 0.193886 0.216455 0.213922 0.213971 0.261202 0.282041 0.254294 0.256177 0.227116 0.227097 0.252717 0.00000 -9.92068 -9.91772 -9.91583 -9.91501 -9.91416 -9.89984 -9.88727 -9.88336 -9.87625 -0.98273 -0.93703 -0.78710 -0.72122 -0.70315 -0.69158 -0.66478 -0.64593 -0.58944 -0.56070 -0.55027 -0.51523 -0.49521 -0.48116 -0.44217 -0.42424 -0.42187 -0.42064 -0.41015 -0.38706 -0.38335 -0.38010 -0.37071 -0.36367 -0.35025 -0.34243 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13254 0.85916 0.97497 0.86886 1.33112 1.07505 0.95940 0.44146 0.22782 0.35948 1.13234 0.85935 0.94646 0.90002 0.96680 1.15992 1.30147 0.15931 0.35697 0.47639 1.17428 0.81423 0.72349 0.61949 0.84164 0.88724 0.93101 0.03904 0.10096 0.22418 1.17425 0.81412 0.72314 0.65592 0.87664 0.89264 0.91291 0.09573 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0.51123 0.23574 0.51507 0.24022 0.51138 0.26241 0.51138 0.26240 0.51273 0.23862 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229850 -0.259023 -0.355574 -0.517609 -0.344295 0.108425 0.291560 -0.695330 -0.321705 -0.356015 -0.373990 -0.358624 0.330932 -0.537050 0.210848 0.211395 0.228767 0.228393 0.188635 0.188550 0.213980 0.212117 0.212233 0.247959 0.276459 0.253033 0.244708 0.226209 0.226216 0.248646 0.00000 1.16195076e+00 -6.25228039e-01 -2.91475371e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9534 -1.5892 -0.0007 3.3538 -66.6171 -87.3009 -86.1842 12.8323 0.1086 0.0291 13.4170 -7.2668 -6.1501 12.8323 0.1086 0.0291 154.0778 -12.9605 -0.8808 26.0441 27.2900 0.0114 4.0467 2.2672 -0.4068 0.1433 -5536.4224 -594.7886 -122.3368 111.8720 5.4661 -14.1330 -1.0144 3.5982 -1.4572 -1159.2437 -1057.2087 -122.9838 -0.4833 1.2831 -14.5581 0 -616.5040272 4.84E-9 1.49E-4 9.9751763,-5.4027079,-4.5724684,9.5405017,0.0807582,0.0216141 C01 [X(C12H16O2)] 1.1619508 -0.625228 -0.0002915 @ 0.000082749 0.000047564 0.000201905 -0.000156338 0.000173983 0.000001035 -0.000052526 0.000206742 -0.000004572 0.000184765 -0.000421305 0.000148324 0.000065201 -0.000093772 -0.000006127 -0.000439586 0.000276427 -0.000557482 0.000445687 -0.000106550 0.000144279 0.000036967 0.000061754 -0.000006950 -0.000416565 0.000028381 0.000026565 -0.000459698 0.000161531 0.000013670 0.000252109 -0.000049782 -0.000008562 0.000226341 -0.000098523 -0.000008017 0.000214236 -0.000179844 -0.000000149 -0.000158055 -0.000040092 0.000001813 -0.000004719 0.000035221 -0.000045787 -0.000027697 0.000015429 0.000058536 -0.000012718 0.000051990 -0.000039891 -0.000036931 0.000002281 0.000069930 -0.000013777 -0.000040554 0.000067513 0.000000703 -0.000024506 -0.000063989 -0.000053627 -0.000063733 0.000010234 -0.000027417 0.000026542 -0.000060877 -0.000022311 0.000042328 0.000059140 0.000040879 -0.000089604 0.000009029 0.000128134 0.000057327 -0.000002695 -0.000046532 -0.000077509 0.000000357 0.000026841 0.000136241 -0.000004041 0.000022871 -0.000011831 0.000027074 0.000021492 -0.000014359 -0.000030441 0.000179521 -0.000011774 0.000000176 176.12719999999996 AuxInfo=1/0/N:8,14,5,3,4,9,10,11,12,7,13,6,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s7;s7;s9;s10;s2s11s12;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074283 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:8,14,5,3,4,9,10,11,12,7,13,6,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s7;s7;s9;s10;s2s11s12;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31720.inp" -scrdir="/scratch/" chk=000074283-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 000074283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000558 0.000148 0.017040 0.004607 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.659209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.8862873095 172 400 172 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,14,5,3,4,9,10,11,12,7,13,6,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s7;s7;s9;s10;s2s11s12;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.464383 0.000000 2.820497 8.102484 0.000000 2.439679 6.618330 1.539417 0.000000 4.356074 9.104027 1.544706 2.564346 0.000000 1.269115 5.734062 2.573726 1.533567 3.945452 0.000000 2.406026 4.236132 3.958331 2.607882 5.171288 1.498003 0.000000 5.252510 10.554470 2.569429 3.942728 1.543894 5.143021 6.498875 0.000000 3.709411 3.676256 4.544128 3.014100 5.436018 2.569198 1.425121 6.909613 0.000000 2.830046 3.749824 5.084209 3.901025 6.427221 2.510987 1.420191 7.653606 2.442508 0.000000 4.866741 2.378800 5.946322 4.416733 6.811130 3.850369 2.460815 8.299648 1.402730 2.820116 0.000000 4.236284 2.494602 6.377244 5.074255 7.636637 3.818426 2.466636 8.938128 2.831743 1.406249 2.461947 0.000000 5.079358 1.397329 6.739055 5.278767 7.799536 4.339332 2.842074 9.221444 2.442077 2.437891 1.419542 1.420484 0.000000 7.126554 1.467789 9.105023 7.688087 10.230469 6.609394 5.149904 11.624758 4.895079 4.297754 3.727490 2.892684 2.454652 0.000000 2.743805 8.395546 1.106768 2.172788 2.185703 2.807234 4.227662 2.804778 4.972704 5.200573 6.345726 6.532722 7.020843 9.313736 0.000000 2.729144 8.391133 1.106740 2.172405 2.185970 2.797625 4.221027 2.805122 4.972274 5.189573 6.344851 6.523298 7.015773 9.306426 1.763435 0.000000 3.158187 6.508859 2.185654 1.110612 2.806548 2.161296 2.850075 4.245106 2.913070 4.189228 4.246793 5.218041 5.237296 7.659200 2.539798 3.095873 0.000000 3.159305 6.509387 2.185416 1.110607 2.797410 2.160899 2.850632 4.238839 2.915966 4.188233 4.248962 5.217272 5.237807 7.658712 3.096026 2.546757 1.767451 0.000000 4.790932 9.030369 2.181469 2.794335 1.109709 4.227129 5.299120 2.180708 5.387254 6.605476 6.709536 7.734057 7.776120 10.212408 3.099398 2.544811 3.130782 2.567750 0.000000 4.799665 9.034566 2.181923 2.794917 1.109747 4.233801 5.304628 2.180630 5.387759 6.614374 6.710438 7.742214 7.780825 10.219207 2.545097 3.099911 2.578295 3.116924 1.775550 0.000000 6.296372 11.298682 3.534728 4.762842 2.204863 6.080948 7.364524 1.105406 7.625031 8.585782 8.986682 9.825854 10.002432 12.435242 3.822264 3.823988 4.933753 4.925751 2.529937 2.527534 0.000000 5.255397 10.818373 2.831746 4.263813 2.196808 5.303941 6.705471 1.106181 7.232818 7.773555 8.624477 9.091110 9.467323 11.828801 2.614836 3.159257 4.465943 4.801862 3.106667 2.547200 1.787718 0.000000 5.251648 10.816815 2.834346 4.265481 2.196883 5.301756 6.703760 1.106158 7.234070 7.769206 8.625290 9.087072 9.465612 11.825338 3.163009 2.618137 4.808973 4.464496 2.545073 3.106605 1.787740 1.784458 0.000000 4.069249 4.533170 4.164148 2.650820 4.781203 2.810401 2.191505 6.308147 1.094678 3.441653 2.154825 3.926333 3.427345 5.848357 4.715639 4.720125 2.367653 2.373353 4.640206 4.635682 6.911662 6.714350 6.718381 0.000000 2.461018 4.664671 5.111687 4.195397 6.574621 2.669990 2.158636 7.641271 3.424993 1.095405 3.915203 2.180846 3.439854 4.976347 5.087922 5.072810 4.626888 4.624876 6.854358 6.865859 8.644934 7.669616 7.663179 4.335365 0.000000 5.848655 2.554331 6.607617 5.069952 7.284529 4.751268 3.461723 8.812715 2.185821 3.913710 1.093951 3.441529 2.166009 4.019685 7.071546 7.073582 4.770617 4.773704 7.089413 7.087388 9.398808 9.196498 9.198989 2.504584 5.008944 0.000000 4.875066 2.786100 7.252317 6.034371 8.580449 4.678945 3.451509 9.821706 3.925554 2.168111 3.459273 1.093862 2.194984 2.588800 7.334163 7.322566 6.221813 6.220322 8.713038 8.723016 10.749015 9.925237 9.919704 5.020173 2.510363 4.349903 0.000000 7.006445 2.133997 9.121755 7.762481 10.307706 6.600536 5.203682 11.656616 5.127449 4.224960 4.097906 2.879986 2.779316 1.106700 9.371730 9.190980 7.890419 7.684033 10.251071 10.414651 12.502689 11.894645 11.753680 6.121806 4.773372 4.518087 2.385048 0.000000 7.005345 2.134025 9.122839 7.763833 10.311939 6.601062 5.203932 11.660349 5.127764 4.224934 4.098110 2.879855 2.779372 1.106693 9.199454 9.362653 7.686810 7.891280 10.412144 10.264738 12.507688 11.760933 11.893143 6.122160 4.773279 4.518257 2.384749 1.810419 0.000000 8.182762 2.048317 10.057796 8.604506 11.118586 7.605586 6.124427 12.547155 5.709897 5.361264 4.426584 3.962977 3.325747 1.099201 10.296337 10.290171 8.517355 8.517147 11.056023 11.061870 13.318879 12.778001 12.775105 6.581268 6.071061 4.476240 3.682754 1.804901 1.804887 0.000000 C12H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,14,5,3,4,9,10,11,12,7,13,6,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s7;s7;s9;s10;s2s11s12;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4944093 0.2228262 0.2058851 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 5912 LenP2D= 19529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.57D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.213280172065 -616.220588944715 -0.007308772649 -616.407739446127 -0.187150501412 -616.377034072893 0.030705373234 -616.486545522356 -0.109511449463 -616.503116444897 -0.016570922542 -616.503830382387 -0.000713937490 -616.504064445131 -0.000234062743 -616.504074325936 -0.000009880806 -616.504030671882 0.000043654054 -616.504029913979 0.000000757903 -616.504031000749 -0.000001086770 -616.504031037365 -0.000000036616 -616.504031059939 -0.000000022574 -616.504031065484 -0.000000005545 -616.504031065647 -0.000000000163 -616.504031065671 -0.000000000023 -616.504031065677 -0.000000000006 -616.504031066 18 6.133604436313e+02 -3.073844555456e+03 1.025093793450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 4160749568 MDV= 4049954630 LenX= 4049954630 LenY= 4049924605 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282540. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 4.56D+02 1.75D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.78D+02 2.94D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 6.01D-01 8.12D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 3.51D-04 2.54D-03. 53 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 3.58D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 2.12D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 6.44D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.814 -7.649 129.586 0.123 0.080 78.026 357.725 -44.021 281.276 0.327 0.213 125.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT874S Tue Jun 6 18:24:07 2017 -18.80704 -18.74273 -9.97998 -9.97967 -9.96119 -9.92068 -9.91772 -9.91583 -9.91501 -9.91416 -9.89984 -9.88727 -9.88336 -9.87625 -0.98273 -0.93703 -0.78710 -0.72122 -0.70315 -0.69158 -0.66478 -0.64593 -0.58944 -0.56070 -0.55027 -0.51523 -0.49521 -0.48116 -0.44217 -0.42424 -0.42187 -0.42064 -0.41015 -0.38706 -0.38335 -0.38010 -0.37071 -0.36367 -0.35025 -0.34243 -0.32892 -0.32465 -0.31527 -0.29905 -0.28998 -0.28672 -0.28075 -0.28015 -0.27330 -0.23954 -0.20566 -0.19369 -0.08488 -0.04779 0.00233 0.03290 0.08089 0.08297 0.08878 0.09945 0.10597 0.12158 0.12399 0.13580 0.14897 0.15201 0.15618 0.15868 0.15940 0.16388 0.17979 0.18385 0.18510 0.18790 0.19686 0.20154 0.21105 0.22159 0.22206 0.23467 0.24600 0.24847 0.26514 0.27141 0.27763 0.28113 0.28271 0.29099 0.30227 0.31173 0.31853 0.32208 0.32500 0.33538 0.34582 0.35381 0.36905 0.37166 0.37629 0.38200 0.38530 0.39287 0.40844 0.41983 0.42314 0.43262 0.45072 0.46347 0.46955 0.47892 0.49189 0.50367 0.50589 0.52745 0.55197 0.57811 0.61422 0.61653 0.64101 0.66146 0.67883 0.73112 0.76200 0.76324 0.78735 0.81039 0.82338 0.85557 0.87106 0.90100 0.90973 0.93354 0.94438 0.97851 0.98383 0.99091 1.00616 1.02477 1.03623 1.04094 1.06327 1.08647 1.10471 1.10870 1.12219 1.12958 1.13987 1.15615 1.16927 1.18082 1.23421 1.28789 1.33122 1.37744 1.45296 1.50187 1.67562 1.76716 22.29894 22.49832 22.50232 22.53943 22.56288 22.57923 22.61088 22.66235 22.68757 22.69228 22.71765 22.77752 41.54241 41.55455 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229845 -0.259024 -0.355572 -0.517592 -0.344295 0.108419 0.291533 -0.695332 -0.321701 -0.355987 -0.373990 -0.358618 0.330917 -0.537029 0.210847 0.211395 0.228763 0.228388 0.188635 0.188551 0.213981 0.212118 0.212234 0.247954 0.276454 0.253035 0.244706 0.226203 0.226210 0.248643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.229845 -0.259024 0.066670 -0.060441 0.032891 0.108419 0.291533 -0.056999 -0.073747 -0.079534 -0.120955 -0.113911 0.330917 0.164028 0.00000 1.15536545e+00 -6.37288017e-01 4.73629648e-03 2.21813621e+02 -7.64888997e+00 1.29586040e+02 1.22579441e-01 7.96871844e-02 7.80257221e+01 -42.0086 -6.5900 0.0008 0.0009 0.0011 1.6891 22.6726 24.2650 66.0696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.5637 23.0608 66.0437 72.2891 80.2501 117.7726 139.1100 168.1961 206.4839 224.4896 236.8433 281.9764 294.8924 319.8837 365.8907 414.9699 459.5573 487.0575 512.4345 566.0005 578.4013 628.2558 716.0433 732.3820 735.6337 793.0073 795.6038 823.9087 840.5913 900.2794 918.6378 965.5217 972.6491 983.4698 987.3187 1003.7903 1043.7292 1084.6350 1089.6703 1110.6079 1111.6631 1114.3720 1157.6234 1171.2416 1202.6851 1214.8616 1237.7355 1271.5738 1272.2551 1282.0943 1300.7602 1330.4165 1353.0217 1375.0506 1390.0418 1427.7959 1432.9099 1437.5552 1461.6833 1468.8421 1472.8154 1473.1068 1477.7958 1486.5671 1499.7179 1560.4103 1587.6897 1622.9242 2953.7832 2958.8337 2968.6980 2974.5260 2994.5810 2997.8388 3003.7199 3054.8153 3059.8767 3072.3769 3073.3693 3133.3560 3144.0522 3145.8815 3165.8027 3171.6647 1.6002 3.6722 4.0813 3.2978 4.5642 2.2355 3.1341 4.0512 3.7548 1.1873 1.0916 3.8723 3.6646 4.6967 5.0874 2.9521 3.5506 2.9806 4.0571 2.1073 6.2316 7.0907 1.2369 5.5917 2.4564 1.3782 5.9075 1.2465 1.5883 1.7723 1.3449 1.3550 5.9467 8.6270 1.3458 2.5187 2.6734 2.0735 1.4905 1.9988 1.2596 1.5728 1.3378 1.2545 1.4880 1.7630 3.2636 1.7945 1.1870 1.0563 1.2988 1.7341 1.7869 4.9625 1.2189 2.4991 1.3105 1.2166 1.0726 1.0496 1.0750 1.0706 1.0422 1.0717 2.4894 7.7726 7.6047 6.7079 1.0598 1.0588 1.0327 1.0359 1.0602 1.0966 1.1008 1.1029 1.1043 1.1007 1.0995 1.0999 1.0883 1.0879 1.0956 1.0966 0.0008 0.0012 0.0105 0.0102 0.0173 0.0183 0.0357 0.0675 0.0943 0.0353 0.0361 0.1814 0.1878 0.2832 0.4013 0.2995 0.4418 0.4166 0.6277 0.3977 1.2283 1.6490 0.3736 1.7671 0.7832 0.5107 2.2032 0.4985 0.6612 0.8463 0.6687 0.7442 3.3147 4.9162 0.7730 1.4953 1.7159 1.4372 1.0427 1.4526 0.9171 1.1507 1.0563 1.0139 1.2681 1.5330 2.9458 1.7096 1.1320 1.0230 1.2947 1.8084 1.9273 5.5283 1.3876 3.0017 1.5854 1.4813 1.3502 1.3342 1.3739 1.3689 1.3410 1.3954 3.2989 11.1504 11.2943 10.4096 5.4480 5.4613 5.3621 5.4002 5.6017 5.8068 5.8515 6.0641 6.0916 6.1218 6.1190 6.3625 6.3385 6.3434 6.4693 6.4992 0.0250 0.8356 0.5866 5.0402 0.1755 5.0581 2.7455 6.6456 0.1217 0.0474 0.0046 4.1414 1.9640 4.5816 0.2325 0.0724 10.4095 6.0998 0.6894 11.2437 30.0930 3.0317 14.8019 3.3707 2.3290 11.3147 4.7585 0.0370 71.2905 18.0189 0.7529 0.5690 77.6883 24.4960 0.9242 0.4040 1.8929 1.1991 0.4502 0.3609 0.1832 19.4483 0.6534 209.2290 0.0046 47.1493 177.0834 152.9037 0.2382 0.1697 1.1703 82.6522 9.8322 51.2029 16.5550 3.4654 14.9185 4.0877 1.4702 14.3726 46.0842 12.1078 12.3199 15.3396 23.9463 88.5831 175.4761 132.1057 18.1760 44.1194 66.5279 36.4169 29.3061 16.0729 2.8831 20.2544 43.2808 92.7731 52.2420 23.0804 9.2658 0.8045 15.4731 5.5300 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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