Gaussian 09 GINC-KIMIK2031 CBGUSER 000230720 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s6s7;s6s8;s1;s2s3s4;s11;s2;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22767.inp" -scrdir="/scratch/" chk=000230720.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230720 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 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 13 13 13 14 14 14 15 15 15 6 11 12 14 12 5 12 20 7 8 9 10 9 16 10 17 18 19 13 21 22 25 26 27 15 23 24 28 29 30 1.375 1.4637 1.3857 1.4746 1.2135 1.4349 1.3938 1.0228 1.4042 1.4128 1.3988 1.4135 1.3987 1.0886 1.3855 1.0974 1.0849 1.0894 1.5161 1.1033 1.1033 1.0954 1.0994 1.0994 1.5124 1.1038 1.1038 1.0969 1.099 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 5 5 12 4 4 7 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 13 13 21 2 2 3 11 11 11 25 25 26 2 2 2 15 15 23 14 14 14 28 28 29 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 14 12 20 20 7 8 8 9 10 10 9 16 16 10 17 17 7 18 18 8 19 19 13 21 22 21 22 22 3 4 4 25 26 27 26 27 27 15 23 24 23 24 24 28 29 30 29 30 30 118.0983 115.1451 124.5963 117.549 117.8547 117.4706 121.9721 120.5573 125.7892 112.7553 121.4555 120.051 120.8685 119.0805 119.6675 120.2404 120.0921 118.9 121.7325 119.3675 119.3687 119.2426 121.3887 103.0291 108.4477 108.4427 112.8279 112.8262 110.8128 123.2519 107.1317 129.6164 111.4733 111.2175 111.2203 108.165 108.166 106.3919 103.3461 107.5918 107.5998 113.8097 113.8099 110.0978 111.1448 111.4675 111.4668 107.9504 107.9502 106.6544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 14 14 12 12 12 12 12 20 20 5 5 20 20 4 4 8 8 4 4 7 7 1 1 10 10 1 1 9 9 5 5 16 16 5 5 17 17 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 11 11 11 12 12 14 14 14 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 9 10 13 21 22 3 4 15 23 24 7 8 7 8 2 3 2 3 9 16 9 16 10 17 10 17 7 18 7 18 8 19 8 19 6 18 6 18 6 19 6 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -0.0142 179.9924 -179.9863 -60.186 60.2175 -0.0101 179.985 179.9384 -59.3658 59.2387 -179.909 0.0976 0.0585 -179.9349 179.9705 -0.0348 0.0031 179.9978 -179.9886 0.0117 0.0049 -179.9948 179.9886 -0.0152 -0.0046 179.9916 -179.9955 0.0036 -0.0027 179.9964 179.9967 -0.0029 0.003 -179.9966 -0.0013 179.9996 179.9985 -0.0007 0.0007 -179.9998 -179.9955 0.004 -179.9631 -59.1602 59.2309 63.3055 -175.8916 -57.5005 -63.2384 57.5645 175.9556 179.9837 -59.5407 59.5087 63.6115 -175.9129 -56.8635 -63.6344 56.8412 175.8906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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= 7260 NPrTT= 36945 LenC2= 6140 LenP2D= 20127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.23D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00553 0.00602 0.00653 0.00847 0.01230 0.01495 0.01749 0.01769 0.01873 0.01966 0.02006 0.02016 0.02052 0.02067 0.02091 0.02103 0.02104 0.02163 0.05230 0.05424 0.05445 0.05655 0.05697 0.05722 0.05765 0.05835 0.06601 0.10746 0.11115 0.13491 0.13503 0.15275 0.15492 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16091 0.16193 0.20772 0.21930 0.21996 0.22519 0.23159 0.23367 0.24361 0.24874 0.25001 0.26062 0.27589 0.30224 0.31022 0.32317 0.32874 0.33268 0.33281 0.33318 0.33436 0.33753 0.33774 0.33792 0.34064 0.34203 0.34505 0.34809 0.34961 0.35153 0.35560 0.37787 0.40322 0.41370 0.43268 0.43905 0.44297 0.44874 0.45739 0.47349 0.49037 0.51529 0.54299 0.87633 RFO step: Lambda=-1.93703706D-06. 1 2 3 0.00286091 0.00000426 0.00000000 0.00000156 0.00000067 0.00000067 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 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 2.65637 2.78701 2.66849 2.81465 2.37626 2.69179 2.61263 1.93167 2.67641 2.68738 2.67731 2.67700 2.66646 2.07384 2.65543 2.06345 2.06620 2.06787 2.88470 2.09780 2.09776 2.08880 2.08453 2.08452 2.88288 2.08852 2.08849 2.08870 2.08504 2.08501 2.05407 2.00726 2.23008 2.04886 2.00424 2.05674 2.14549 2.08095 2.17878 2.01845 2.08595 2.11242 2.09222 2.07854 2.08923 2.08727 2.10669 2.08609 2.11957 2.07753 2.11173 2.06808 2.10338 1.86549 1.91094 1.91086 1.94110 1.94115 1.89403 2.16535 1.88178 2.23604 1.92279 1.93077 1.93063 1.89409 1.89421 1.89037 1.86288 1.89453 1.89451 1.96178 1.96191 1.88622 1.91492 1.93691 1.93650 1.89061 1.89072 1.89295 -0.00136 3.13975 -3.13564 -1.03128 1.04316 0.00226 3.14009 -3.13349 -1.01508 1.03115 3.14106 0.00002 0.00154 -3.13950 -3.13678 0.00085 0.00279 3.14042 -3.14028 0.00109 0.00079 -3.14103 3.14009 -0.00130 -0.00095 3.14085 3.13997 -0.00167 -0.00112 3.14043 -3.14017 0.00104 0.00097 -3.14101 0.00025 -3.14130 -3.14112 0.00051 0.00008 -3.14112 3.14147 0.00027 -3.14120 -1.04697 1.04770 1.05699 -3.13197 -1.03730 -1.05627 1.03797 3.13263 3.14069 -1.05378 1.05209 1.06555 -3.12892 -1.02305 -1.06730 1.02141 3.12728 -0.00018 -0.00010 -0.00017 -0.00017 -0.00010 0.00022 0.00023 -0.00008 0.00000 0.00025 0.00007 0.00015 0.00024 0.00009 0.00015 -0.00008 0.00012 0.00005 -0.00006 0.00005 0.00005 -0.00004 0.00014 0.00014 -0.00009 0.00003 0.00005 -0.00002 0.00012 0.00013 -0.00030 -0.00020 0.00021 -0.00014 -0.00007 -0.00023 0.00022 0.00001 -0.00015 0.00014 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00005 0.00004 -0.00006 0.00002 -0.00005 -0.00003 0.00008 -0.00016 0.00005 0.00006 0.00004 0.00003 -0.00002 0.00017 -0.00027 0.00010 -0.00007 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00011 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00010 0.00014 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00014 0.00011 -0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00036 0.00091 0.00012 0.00028 -0.00014 -0.00003 0.00052 -0.00008 -0.00006 0.00030 0.00028 0.00030 0.00026 0.00018 0.00000 -0.00012 0.00023 0.00018 -0.00019 -0.00002 -0.00003 -0.00004 0.00023 0.00023 -0.00008 0.00003 0.00003 -0.00004 0.00023 0.00024 -0.00070 -0.00093 0.00049 -0.00023 -0.00026 -0.00029 0.00030 -0.00001 0.00009 0.00024 -0.00033 -0.00013 0.00031 -0.00018 0.00008 0.00017 -0.00025 0.00028 -0.00006 -0.00022 0.00010 -0.00039 0.00029 -0.00067 -0.00030 -0.00026 0.00045 0.00043 0.00031 0.00054 -0.00052 -0.00002 -0.00037 0.00001 0.00004 0.00013 0.00012 0.00008 -0.00039 -0.00014 -0.00003 0.00010 0.00013 0.00030 -0.00017 -0.00011 -0.00001 0.00013 0.00011 0.00007 0.00042 0.00035 -0.00027 -0.00028 -0.00025 -0.00180 0.00152 -0.00192 -0.00210 -0.00184 0.00010 0.00015 -0.00033 -0.00029 -0.00237 0.00112 -0.00194 0.00154 0.00000 -0.00005 -0.00005 -0.00009 0.00002 0.00007 0.00007 0.00011 0.00002 0.00013 0.00010 0.00021 -0.00001 -0.00002 -0.00008 -0.00009 -0.00004 -0.00014 0.00001 -0.00010 0.00000 0.00001 -0.00005 -0.00004 -0.00007 -0.00014 0.00000 0.00045 0.00038 0.00052 -0.00055 -0.00062 -0.00049 -0.00004 -0.00006 -0.00006 0.00033 0.00031 0.00030 -0.00024 -0.00026 -0.00027 0.00001 -0.00085 -0.00032 -0.00049 -0.00007 0.00040 -0.00009 -0.00007 0.00004 0.00009 -0.00018 0.00008 0.00018 0.00002 0.00022 -0.00003 0.00004 -0.00008 0.00003 0.00010 0.00010 -0.00003 0.00007 0.00007 -0.00011 0.00001 0.00006 0.00001 0.00005 0.00005 -0.00012 0.00045 -0.00003 -0.00017 0.00020 -0.00026 0.00020 0.00007 -0.00052 0.00020 0.00032 -0.00001 -0.00019 0.00020 0.00000 -0.00004 0.00005 -0.00014 -0.00021 0.00035 -0.00023 0.00016 0.00008 0.00008 0.00030 0.00034 -0.00027 -0.00031 -0.00011 0.00017 -0.00033 0.00016 0.00017 0.00000 0.00000 -0.00002 0.00000 -0.00016 -0.00006 0.00012 -0.00004 0.00005 -0.00009 0.00002 0.00018 0.00007 -0.00002 -0.00005 -0.00003 -0.00015 -0.00037 -0.00032 0.00053 0.00041 0.00065 0.00038 0.00065 0.00248 0.00257 0.00265 0.00000 -0.00002 0.00019 0.00017 0.00009 0.00037 -0.00010 0.00019 0.00003 0.00003 0.00005 0.00005 -0.00003 -0.00010 -0.00005 -0.00012 0.00005 -0.00003 0.00000 -0.00008 -0.00004 0.00000 0.00000 0.00005 -0.00003 0.00005 -0.00003 0.00005 0.00002 -0.00003 0.00010 0.00005 0.00006 0.00015 -0.00005 -0.00019 -0.00010 -0.00030 0.00035 0.00044 0.00024 0.00017 0.00026 0.00010 0.00003 0.00013 -0.00004 0.00003 0.00013 -0.00004 -0.00035 0.00006 -0.00020 -0.00021 -0.00021 0.00037 0.00043 -0.00015 -0.00002 0.00039 0.00010 0.00038 0.00045 0.00019 0.00023 -0.00015 0.00027 0.00011 -0.00015 0.00007 0.00007 -0.00008 0.00030 0.00030 -0.00019 0.00005 0.00008 -0.00003 0.00028 0.00029 -0.00082 -0.00048 0.00046 -0.00040 -0.00006 -0.00055 0.00050 0.00006 -0.00042 0.00044 -0.00001 -0.00014 0.00012 0.00002 0.00008 0.00012 -0.00020 0.00014 -0.00027 0.00013 -0.00013 -0.00024 0.00037 -0.00059 0.00000 0.00008 0.00018 0.00013 0.00019 0.00071 -0.00085 0.00014 -0.00020 0.00002 0.00004 0.00012 0.00012 -0.00008 -0.00045 -0.00002 -0.00007 0.00015 0.00004 0.00032 0.00001 -0.00005 -0.00003 0.00008 0.00008 -0.00009 0.00005 0.00002 0.00026 0.00013 0.00041 -0.00141 0.00217 0.00056 0.00048 0.00081 0.00010 0.00013 -0.00015 -0.00012 -0.00228 0.00149 -0.00204 0.00173 0.00003 -0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00007 0.00010 0.00010 0.00013 -0.00005 -0.00002 -0.00008 -0.00005 -0.00007 -0.00009 -0.00002 -0.00005 0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00005 0.00025 0.00028 0.00022 -0.00021 -0.00018 -0.00024 0.00013 0.00021 0.00004 0.00035 0.00043 0.00027 -0.00021 -0.00014 -0.00030 2.65602 2.78707 2.66828 2.81444 2.37605 2.69216 2.61306 1.93152 2.67639 2.68778 2.67741 2.67738 2.66691 2.07404 2.65566 2.06330 2.06647 2.06797 2.88455 2.09787 2.09783 2.08872 2.08484 2.08483 2.88269 2.08857 2.08857 2.08866 2.08531 2.08529 2.05325 2.00678 2.23054 2.04846 2.00418 2.05619 2.14599 2.08101 2.17836 2.01888 2.08594 2.11228 2.09234 2.07856 2.08931 2.08740 2.10648 2.08623 2.11929 2.07766 2.11160 2.06784 2.10375 1.86490 1.91093 1.91095 1.94128 1.94128 1.89422 2.16606 1.88094 2.23618 1.92259 1.93079 1.93066 1.89420 1.89432 1.89029 1.86243 1.89450 1.89445 1.96193 1.96195 1.88654 1.91493 1.93686 1.93646 1.89069 1.89080 1.89286 -0.00131 3.13977 -3.13538 -1.03115 1.04357 0.00084 -3.14093 -3.13293 -1.01461 1.03196 3.14117 0.00015 0.00140 -3.13962 -3.13906 0.00234 0.00075 -3.14103 -3.14025 0.00108 0.00079 -3.14107 3.14009 -0.00134 -0.00092 3.14084 3.14004 -0.00157 -0.00102 3.14056 -3.14022 0.00102 0.00089 -3.14106 0.00018 -3.14139 -3.14115 0.00047 0.00009 -3.14114 3.14151 0.00028 -3.14121 -1.04696 1.04765 1.05724 -3.13169 -1.03708 -1.05647 1.03779 3.13239 3.14081 -1.05358 1.05213 1.06590 -3.12849 -1.02279 -1.06752 1.02128 3.12698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000296 0.000090 0.008751 0.002861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.921601e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 13 13 13 14 14 14 15 15 15 6 11 12 14 12 5 12 20 7 8 9 10 9 16 10 17 18 19 13 21 22 25 26 27 15 23 24 28 29 30 1.4057 1.4748 1.4121 1.4894 1.2575 1.4244 1.3825 1.0222 1.4163 1.4221 1.4168 1.4166 1.411 1.0974 1.4052 1.0919 1.0934 1.0943 1.5265 1.1101 1.1101 1.1053 1.1031 1.1031 1.5256 1.1052 1.1052 1.1053 1.1034 1.1033 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001 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 6 12 5 5 12 4 4 7 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 13 13 21 2 2 3 11 11 11 25 25 26 2 2 2 15 15 23 14 14 14 28 28 29 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 14 12 20 20 7 8 8 9 10 10 9 16 16 10 17 17 7 18 18 8 19 19 13 21 22 21 22 22 3 4 4 25 26 27 26 27 27 15 23 24 23 24 24 28 29 30 29 30 30 117.6896 115.0077 127.7742 117.3911 114.8345 117.8425 122.9277 119.2298 124.8352 115.6485 119.5164 121.0328 119.8755 119.0917 119.7038 119.5919 120.7042 119.5241 121.4421 119.0338 120.993 118.4922 120.5147 106.885 109.4887 109.4844 111.2168 111.2196 108.52 124.0656 107.8183 128.1157 110.168 110.625 110.6167 108.5233 108.5301 108.31 106.7353 108.5484 108.5476 112.4016 112.409 108.0726 109.7168 110.9766 110.9532 108.3238 108.3302 108.4581 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 6 6 6 14 14 12 12 12 12 12 20 20 5 5 20 20 4 4 8 8 4 4 7 7 1 1 10 10 1 1 9 9 5 5 16 16 5 5 17 17 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 6 6 11 11 11 12 12 14 14 14 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 9 10 13 21 22 3 4 15 23 24 7 8 7 8 2 3 2 3 9 16 9 16 10 17 10 17 7 18 7 18 8 19 8 19 6 18 6 18 6 19 6 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -0.0779 179.8943 -179.659 -59.0878 59.7689 0.1293 -180.0861 -179.5357 -58.16 59.0803 179.9697 0.001 0.0883 -179.8803 -179.7243 0.0488 0.1596 -180.0672 -179.9247 0.0626 0.0451 -179.9676 179.914 -0.0745 -0.0543 179.9572 179.907 -0.0954 -0.0643 179.9333 -179.9185 0.0594 0.0554 -179.9668 0.0143 -179.9833 -179.9731 0.0293 0.0044 -179.973 179.9928 0.0154 -179.9775 -59.9869 60.0287 60.561 -179.4484 -59.4328 -60.5196 59.471 179.4866 179.948 -60.3774 60.2802 61.0513 -179.2741 -58.6165 -61.152 58.5226 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s6s7;s6s8;s1;s2s3s4;s11;s2;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.730616 0.000000 6.475572 2.288349 0.000000 5.581566 2.236187 2.360510 0.000000 4.146648 3.622708 2.992437 1.434922 0.000000 1.374959 6.380172 5.266332 4.212073 2.777975 0.000000 3.709864 4.638439 4.376247 2.426895 1.404224 2.409229 0.000000 3.607878 4.321513 2.870309 2.490390 1.412833 2.416251 2.446468 0.000000 2.469176 5.953693 5.354041 3.717997 2.428056 1.398839 1.398732 2.822957 0.000000 2.322057 5.695404 4.195665 3.745935 2.419354 1.413493 2.812497 1.385451 2.453226 0.000000 1.463735 8.707259 7.701236 6.487263 5.086660 2.434917 4.283332 4.846098 2.886652 3.681065 0.000000 6.477625 1.385674 1.213461 1.393780 2.504546 5.158904 3.740012 2.974843 4.927217 4.358734 7.547688 0.000000 2.332714 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0.27506 0.51412 0.25823 0.51410 0.25821 0.51211 0.28083 0.50978 0.25542 0.50979 0.25543 0.51110 0.27640 0.51053 0.25859 0.51053 0.25859 0.2419 3.2590 0.0801 3.2690 -64.5266 -86.1137 -91.5487 2.7781 -0.5972 -0.2880 16.2031 -5.3841 -10.8190 2.7781 -0.5972 -0.2880 -15.3980 7.5667 31.1866 12.5010 18.6929 8.0288 -4.0466 -4.1344 9.8968 -0.4204 -6229.2789 -494.9736 -129.4104 155.5377 67.4310 -29.8914 -4.3856 86.5957 -4.3376 -1306.9535 -1224.0330 -113.7546 -8.1033 26.5766 -0.6966 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 0 194.12259999999992 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s6s7;s6s8;s1;s2s3s4;s11;s2;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.870329 0.000000 6.653125 2.358918 0.000000 5.665835 2.258375 2.374618 0.000000 4.241626 3.650099 3.034328 1.424434 0.000000 1.405692 6.478147 5.390322 4.262704 2.839405 0.000000 3.764254 4.649718 4.427632 2.432970 1.416295 2.443055 0.000000 3.696567 4.410320 2.957520 2.500728 1.422103 2.455892 2.448532 0.000000 2.501682 5.992250 5.436421 3.739580 2.461178 1.416770 1.411030 2.838333 0.000000 2.388853 5.796542 4.310494 3.769017 2.444863 1.416607 2.810038 1.405193 2.447776 0.000000 1.474822 8.797611 7.853586 6.542638 5.158207 2.465315 4.313958 4.919527 2.903825 3.739553 0.000000 6.618026 1.412102 1.257462 1.382543 2.520533 5.253727 3.755117 3.046010 4.972312 4.447362 7.651232 0.000000 2.411053 10.192459 9.063312 7.952499 6.542531 3.732470 5.804723 6.106061 4.402072 4.790174 1.526519 8.986164 0.000000 9.062737 1.489448 2.763344 3.630846 4.940091 7.701310 6.060790 5.444588 7.358773 6.849261 10.091066 2.447600 11.433720 0.000000 10.287608 2.419580 4.256683 4.667120 6.068971 8.897244 7.009422 6.772875 8.379977 8.172993 11.209610 3.726955 12.611394 1.525557 0.000000 4.661813 4.613863 4.933992 2.646194 2.181439 3.433394 1.097431 3.445172 2.168215 3.907456 4.965686 4.027277 6.490016 6.092847 6.826952 0.000000 4.564241 4.167365 2.238950 2.746661 2.179067 3.447359 3.437179 1.091932 3.930256 2.175731 5.881120 2.756447 6.964738 4.945408 6.381918 4.346840 0.000000 2.798813 6.806461 6.462713 4.596798 3.441752 2.195188 2.164261 3.931501 1.093388 3.449532 2.605719 5.901524 4.121843 8.224950 9.142400 2.475262 5.023376 0.000000 2.565318 6.537072 4.757228 4.669890 3.442137 2.164062 3.904155 2.175664 3.430474 1.094268 4.036858 5.140231 4.777849 7.443597 8.845302 5.001531 2.518369 4.345959 0.000000 6.190100 2.282331 3.220683 1.022197 2.100869 4.792772 2.579321 3.395886 3.987549 4.545328 6.883931 2.035540 8.357257 3.770256 4.498882 2.345312 3.755938 4.659262 5.521394 0.000000 2.121286 8.722345 7.956177 6.482280 5.160619 2.747365 4.188144 5.105669 2.840700 4.068555 1.110107 7.652173 2.188411 10.057011 11.105105 4.708138 6.107871 2.354381 4.503156 6.727991 0.000000 2.121218 8.734534 7.964610 6.492405 5.169497 2.752139 4.197757 5.112087 2.849062 4.072661 1.110089 7.662009 2.188432 10.069357 11.121136 4.718597 6.113712 2.362623 4.504785 6.739485 1.802080 0.000000 9.110310 2.118302 2.694199 3.950824 5.139366 7.788407 6.336527 5.467719 7.566694 6.844830 10.203502 2.695270 11.494222 1.105197 2.198607 6.473241 4.859825 8.477861 7.348567 4.235364 10.132355 10.300911 0.000000 9.124818 2.118280 2.708289 3.955722 5.148081 7.801257 6.343099 5.481255 7.575775 6.859635 10.216883 2.702065 11.510646 1.105181 2.198686 6.476055 4.875321 8.485513 7.365547 4.235976 10.301761 10.154979 1.789056 0.000000 3.384298 10.967273 9.985871 8.710996 7.329704 4.601182 6.441803 7.034308 5.033317 5.770916 2.171530 9.820209 1.105344 12.261609 13.377229 6.993672 7.944018 4.532971 5.842711 9.020513 2.534788 2.534553 12.358731 12.374389 0.000000 2.663013 10.419877 9.160993 8.213767 6.801389 4.002986 6.186558 6.237728 4.826132 4.889763 2.175628 9.172804 1.103088 11.607987 12.832586 6.936257 7.018370 4.670034 4.731645 8.683201 3.105012 2.533613 11.699557 11.579879 1.792568 0.000000 2.663233 10.409772 9.153876 8.205844 6.794727 3.999811 6.180014 6.232665 4.821151 4.886576 2.175520 9.164730 1.103083 11.597438 12.818832 6.929049 7.013534 4.665696 4.730440 8.674301 2.533211 3.104944 11.552676 11.707941 1.792641 1.788331 0.000000 11.197427 3.391440 4.891740 5.648242 7.020755 9.822418 8.033099 7.604715 9.383567 9.009850 12.177893 4.582863 13.550985 2.164886 1.105291 7.900494 7.101216 10.180876 9.605676 5.561710 12.098100 12.114207 2.545230 2.545973 14.349006 13.741615 13.727582 0.000000 10.395653 2.676384 4.688180 4.774912 6.179078 8.999797 7.001962 6.995183 8.387417 8.371750 11.243890 4.014272 12.673676 2.179418 1.103353 6.721190 6.701808 9.086023 9.101544 4.470632 11.174611 11.046585 3.113572 2.547610 13.397094 12.864126 12.973393 1.790493 0.000000 10.381600 2.675217 4.679351 4.769482 6.170470 8.987324 6.994501 6.983442 8.377737 8.358453 11.230304 4.008636 12.657376 2.179111 1.103338 6.716864 6.689610 9.077326 9.086759 4.468490 11.017038 11.179531 2.547722 3.113390 13.381188 12.970726 12.832011 1.790553 1.790422 0.000000 2.9377174 0.1781143 0.1686602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 171 171 171 171 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= 7260 NPrTT= 36945 LenC2= 6102 LenP2D= 19910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.41D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -707.373739618761 -707.371403036670 0.002336582091 -707.589907739167 -0.218504702497 -707.596118575564 -0.006210836397 -707.695431667148 -0.099313091583 -707.699344252847 -0.003912585700 -707.699788001553 -0.000443748706 -707.699837885857 -0.000049884303 -707.699841059583 -0.000003173727 -707.699839785919 0.000001273664 -707.699839777507 0.000000008412 -707.699839921334 -0.000000143827 -707.699839951062 -0.000000029728 -707.699839957811 -0.000000006748 -707.699839958343 -0.000000000533 -707.699839958360 -0.000000000016 -707.699839958371 -0.000000000011 -707.699839958 17 7.049257507136e+02 -3.532075521433e+03 1.179861174054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.51809378e-02 1.28220775e+00 3.15306207e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 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 0.012807962 -0.003920239 -0.000426940 -0.004863624 0.013540962 0.000474082 0.008225197 -0.063874541 -0.001840635 0.008803943 -0.011433938 -0.000489855 -0.018558799 0.007240823 0.000635389 -0.003828363 -0.013898826 -0.000276112 -0.002370319 0.000928359 0.000077606 -0.012494817 -0.011463986 -0.000028038 0.003216008 0.004670004 0.000048409 0.002878641 0.004528771 0.000057562 -0.000814470 -0.010532869 -0.000233388 0.004751668 0.063644480 0.001502403 0.008493524 0.000173741 -0.000202332 0.002815989 0.004097444 0.000073247 -0.009220220 0.002094836 0.000253969 -0.003177465 0.004720205 0.000196505 0.002005430 0.004508654 0.000074181 0.004142889 0.004213647 0.000021861 0.001943948 -0.001877752 -0.000093795 -0.002753478 -0.003437690 -0.000024176 0.002502141 0.004943796 -0.001324335 0.002599766 0.004860067 0.001453243 -0.003424411 -0.002784162 0.001125891 -0.003505689 -0.002685939 -0.001112481 0.005231057 0.004271865 -0.000007159 -0.001385139 0.000218554 0.003770046 -0.001566208 0.000401836 -0.003685374 -0.004819685 -0.003053066 0.000037305 0.001269587 -0.000151697 0.003894162 0.001094937 0.000056660 -0.003951240 0.063874541 0.010774960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -707.709273670526 -707.709352370547 -0.000078700021 -707.709372057680 -0.000019687132 -707.709367286190 0.000004771489 -707.709372611494 -0.000005325303 -707.709372770100 -0.000000158606 -707.709372790299 -0.000000020199 -707.709372792411 -0.000000002112 -707.709372792538 -0.000000000126 -707.709372792557 -0.000000000020 -707.709372793 10 7.043017317228e+02 -3.506762839905e+03 1.167543260032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796706 -18.784993 -18.747040 -14.043533 -10.045246 -9.958465 -9.955179 -9.953758 -9.951325 -9.911890 -9.908541 -9.900525 -9.899873 -9.894666 -9.892766 -1.004917 -0.960714 -0.924050 -0.869531 -0.771919 -0.710192 -0.696639 -0.679151 -0.661202 -0.597036 -0.574788 -0.558568 -0.543683 -0.514847 -0.498040 -0.480320 -0.463733 -0.433813 -0.427954 -0.415003 -0.398912 -0.391308 -0.390482 -0.377465 -0.363191 -0.357604 -0.350126 -0.349564 -0.347707 -0.337194 -0.329789 -0.316501 -0.314255 -0.304329 -0.291444 -0.276937 -0.247825 -0.241204 -0.226489 -0.226020 -0.174932 -0.038440 -0.033619 0.013691 0.051522 0.057385 0.068014 0.086701 0.088988 0.093898 0.108089 0.111118 0.112970 0.141431 0.150198 0.157281 0.162953 0.163544 0.164689 0.166028 0.170075 0.180353 0.184145 0.186530 0.191227 0.194415 0.201450 0.221661 0.231186 0.247005 0.259128 0.264517 0.269909 0.271453 0.271906 0.281964 0.286489 0.292886 0.296997 0.306119 0.310491 0.314950 0.324525 0.330888 0.337572 0.341327 0.360535 0.379228 0.384969 0.397924 0.398433 0.406638 0.411097 0.426129 0.436055 0.444295 0.445638 0.460257 0.480678 0.485065 0.497896 0.536785 0.547195 0.561195 0.582200 0.615566 0.626166 0.636925 0.647225 0.674510 0.727244 0.736608 0.768802 0.804501 0.812263 0.817211 0.828600 0.836737 0.852300 0.866660 0.867208 0.903364 0.929238 0.934874 0.954822 0.965068 0.967296 1.015962 1.024680 1.050458 1.059305 1.065508 1.069231 1.077775 1.078510 1.081631 1.082782 1.148072 1.173270 1.208957 1.239390 1.271610 1.283457 1.324532 1.358598 1.432733 1.475758 1.679840 1.724887 1.805918 22.280873 22.387923 22.494798 22.500414 22.542392 22.577521 22.618520 22.627464 22.627672 22.710043 22.777438 31.497206 41.516751 41.540932 41.570723 29.116358 29.116146 29.117498 22.044574 15.959021 15.956957 15.959637 15.959996 15.957059 15.954747 15.954905 15.954376 15.954631 15.956584 15.956374 2.405954 2.523167 2.769912 2.042876 1.589299 1.583523 1.543807 1.601407 1.738732 1.661565 1.524276 1.529219 1.629436 1.609683 1.446762 1.454669 1.739498 1.152522 1.028772 1.520006 1.410518 1.961374 1.247634 1.252898 1.487038 1.572426 1.159249 1.465374 1.297540 1.397477 1.204885 1.144177 1.498556 1.995681 1.450713 2.064276 2.246310 1.833325 1.171408 2.464407 1.811653 1.392604 1.962281 2.178286 1.973444 2.076502 1.621155 1.243075 1.277844 1.197895 1.151044 1.830551 1.236081 1.827559 1.538332 1.212143 1.202253 1.298098 1.085726 1.192849 1.599361 1.494581 1.109384 1.595694 1.211499 1.334304 1.786418 1.346242 1.732965 1.036438 1.612546 1.111910 1.372236 1.428858 1.671561 1.886240 1.341482 1.502144 1.197414 1.527622 2.043315 1.840218 1.772847 1.312269 1.680460 1.294872 1.731429 2.019107 2.181688 1.615384 2.480645 1.821755 1.416133 1.630863 2.521302 1.464067 2.677812 2.406511 2.166643 2.779792 1.484439 2.484071 2.562009 1.947115 2.141305 2.810612 2.566247 2.890555 2.063435 2.292597 2.661113 2.387464 2.469640 2.562626 2.601048 2.789499 2.746613 2.828647 2.714914 2.998630 3.017665 2.865000 2.858043 2.978794 2.946525 2.852226 2.905815 2.708928 2.775281 2.966108 2.844069 2.472528 2.453224 2.611044 2.642731 2.638119 2.574401 2.695739 2.941176 2.885383 2.738619 2.769234 2.755075 2.752252 2.930839 3.548314 3.284711 5.003932 5.292373 5.393061 57.408430 57.395410 57.404931 57.404699 57.408299 57.408174 57.382030 57.390442 57.384170 57.397701 57.382627 80.072527 105.848254 105.843823 105.841561 7.043017317228D+02 PT937.500S Thu Jan 4 02:09:27 2018 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 O N 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 -0.254604 -0.298764 -0.249189 -0.481218 0.481172 0.350037 -0.462182 -0.323144 -0.348772 -0.392860 -0.248385 0.251400 -0.696434 -0.221351 -0.684226 0.226027 0.301633 0.249264 0.255452 0.324157 0.207882 0.207879 0.227646 0.227685 0.207064 0.234796 0.234779 0.212491 0.230883 0.230883 0.00000 -9.95847 -9.95518 -9.95376 -9.95132 -9.91189 -9.90854 -9.90053 -9.89987 -9.89467 -9.89277 -1.00492 -0.96071 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79671 -18.78499 -18.74704 -14.04353 -10.04525 -9.95847 -9.95518 -9.95376 -9.95132 -9.91189 -9.90854 -9.90053 -9.89987 -9.89467 -9.89277 -1.00492 -0.96071 -0.92405 -0.86953 -0.77192 -0.71019 -0.69664 -0.67915 -0.66120 -0.59704 -0.57479 -0.55857 -0.54368 -0.51485 -0.49804 -0.48032 -0.46373 -0.43381 -0.42795 -0.41500 -0.39891 -0.39131 -0.39048 -0.37747 -0.36319 -0.35760 -0.35013 -0.34956 -0.34771 -0.33719 -0.32979 -0.31650 -0.31426 -0.30433 -0.29144 -0.27694 -0.24782 -0.24120 -0.22649 -0.22602 -0.17493 -0.03844 -0.03362 0.01369 0.05152 0.05738 0.06801 0.08670 0.08899 0.09390 0.10809 0.11112 0.11297 0.14143 0.15020 0.15728 0.16295 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-0.07585 0.15593 0.21683 0.15072 -0.10206 0.04468 0.39616 -0.03281 -0.08028 -0.13292 -0.02990 -0.16673 -0.10366 -0.15819 0.09161 0.07158 0.08808 0.16258 -0.13995 0.13922 0.14935 -0.18762 -0.51147 0.03276 0.21877 0.48059 0.05222 0.01408 0.51884 -0.03231 -0.07948 0.00050 0.03595 0.03140 0.08518 -0.07841 -0.19655 -0.01399 -0.13134 0.01021 -0.03469 -0.00407 0.05035 0.30298 -0.02728 -0.40375 1.09458 0.07897 -0.46395 -0.47072 -0.08225 -0.71610 0.31424 0.70849 -0.04213 0.03191 -0.41668 1.74892 -0.22818 -0.54737 0.07092 -0.84937 -0.73850 0.09999 0.13241 0.16616 -0.18459 0.10858 0.02868 -0.05011 -0.10502 0.04101 -0.08233 0.02522 0.08896 0.01130 -0.02215 -0.01599 -0.08881 -0.00153 0.00904 0.00308 -0.13483 -0.01408 -0.00882 -0.00354 0.00022 -0.00566 0.00004 -0.00343 0.00021 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13234 0.85934 0.94493 0.90934 0.97170 1.14363 1.31190 0.17849 0.34179 0.47267 1.13238 0.85933 0.94795 0.89567 0.96413 1.16418 1.29088 0.17282 0.40303 0.48620 1.13252 0.85920 0.97306 0.85534 1.29212 1.02280 1.07029 0.44020 0.22169 0.40985 1.15907 0.83120 0.81962 0.73689 0.96439 0.98709 1.18767 0.12297 0.17105 0.47778 1.17436 0.81414 0.76229 0.30637 0.80362 0.94836 0.82787 -0.09111 -0.22999 0.20385 1.17445 0.81406 0.77476 0.30012 0.77163 0.94688 0.81762 -0.05359 -0.08968 0.20195 1.17433 0.81408 0.74398 0.56686 0.91383 0.91787 0.79588 0.13781 0.12937 0.26423 1.17435 0.81409 0.75094 0.55007 0.93637 0.92359 0.76622 0.06660 0.11320 0.24041 1.17431 0.81416 0.74636 0.52017 0.92193 0.91369 0.80233 0.04790 0.10590 0.28329 1.17435 0.81408 0.74891 0.56314 0.91584 0.93252 0.77775 0.04035 0.15176 0.24904 1.17442 0.81422 0.74738 0.60721 0.80663 0.81179 0.96187 0.04082 0.10239 0.17652 1.17450 0.81433 0.79942 0.14380 0.82437 0.85749 0.79069 0.09416 0.08537 0.16063 1.17422 0.81433 0.72533 0.69011 0.86774 0.91410 0.93702 0.13264 0.19144 0.23814 1.17444 0.81423 0.75041 0.59757 0.72019 0.87353 0.97949 0.01561 0.08879 0.19851 1.17422 0.81436 0.72615 0.68147 0.88650 0.89859 0.93462 0.15567 0.17167 0.23124 0.51575 0.26454 0.50648 0.19254 0.51667 0.23855 0.51154 0.23902 0.49071 0.18308 0.51475 0.28002 0.51475 0.27982 0.51337 0.25861 0.51349 0.25888 0.50774 0.28651 0.50849 0.25898 0.50849 0.25901 0.50734 0.28049 0.50897 0.26243 0.50895 0.26241 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 O N 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 -0.266136 -0.316581 -0.277060 -0.457722 0.480242 0.341810 -0.458248 -0.335846 -0.330031 -0.367746 -0.243251 0.255249 -0.685069 -0.212774 -0.674482 0.219711 0.300982 0.244784 0.249431 0.326207 0.205233 0.205433 0.228022 0.227637 0.205750 0.232535 0.232497 0.212174 0.228605 0.228643 0.00000 1.06155246e-01 1.41307191e+00 3.11756154e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2698 3.5917 0.0792 3.6027 -63.3010 -87.1989 -91.9342 2.8578 -0.6314 -0.3048 17.5104 -6.3875 -11.1229 2.8578 -0.6314 -0.3048 -22.7628 13.2686 30.6460 14.9816 28.2933 7.7821 -4.1454 -1.2582 9.7423 -0.5682 -6340.8783 -502.4506 -130.3545 197.0214 69.7109 -14.0544 -5.2441 90.4883 -5.7283 -1366.5978 -1268.2011 -114.6443 -10.2523 28.1568 3.3671 0 -707.7093728 8.899E-9 1.178E-4 13.0185385,-4.7489573,-8.2695812,2.1246727,-0.4694319,-0.2266184 C01 [X(C11H15N1O3)] 0.1061552 1.4130719 0.0311756 @ 0.000033936 -0.000014225 0.000005501 0.000061804 0.000127715 0.000144059 0.000028868 0.000098973 0.000173436 -0.000099314 0.000333517 0.000125212 0.000126351 0.000049196 0.000027290 0.000299168 -0.000028940 -0.000011279 -0.000280419 0.000039621 0.000014354 -0.000054197 -0.000152059 -0.000003077 0.000120891 -0.000052555 -0.000008780 -0.000058321 -0.000156810 -0.000008958 -0.000105327 0.000068191 0.000006673 -0.000461719 -0.000380686 -0.000466883 -0.000062109 0.000093464 0.000004641 0.000082011 -0.000004214 -0.000024087 0.000060462 -0.000146415 0.000007968 -0.000028944 0.000088599 0.000003565 0.000078162 0.000040868 0.000001999 0.000108447 0.000068532 -0.000007315 0.000063720 -0.000031686 -0.000001944 0.000053638 -0.000072122 -0.000004469 -0.000010586 0.000028682 -0.000036028 0.000009234 0.000028149 0.000036218 0.000019632 -0.000000807 -0.000030659 -0.000001094 -0.000000096 0.000058928 -0.000063202 0.000005398 0.000002263 0.000015712 -0.000093345 0.000101035 0.000010955 -0.000088144 -0.000106586 0.000026032 -0.000009569 0.000000333 0.000015003 0.000078302 0.000096078 0.000011208 0.000082467 -0.000099490 194.12259999999992 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s6s7;s6s8;s1;s2s3s4;s11;s2;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000230720 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s6s7;s6s8;s1;s2s3s4;s11;s2;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11861.inp" -scrdir="/scratch/" chk=000230720-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230720 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 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000467 0.000118 0.040644 0.014369 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.232909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.2084670776 180 420 180 56 56 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 0 194.12259999999992 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s6s7;s6s8;s1;s2s3s4;s11;s2;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.870329 0.000000 6.653125 2.358917 0.000000 5.665835 2.258375 2.374618 0.000000 4.241626 3.650098 3.034328 1.424434 0.000000 1.405692 6.478148 5.390322 4.262704 2.839405 0.000000 3.764254 4.649718 4.427633 2.432971 1.416296 2.443055 0.000000 3.696567 4.410320 2.957520 2.500727 1.422103 2.455893 2.448532 0.000000 2.501682 5.992250 5.436422 3.739580 2.461179 1.416770 1.411030 2.838334 0.000000 2.388853 5.796543 4.310494 3.769017 2.444863 1.416608 2.810039 1.405194 2.447776 0.000000 1.474822 8.797611 7.853587 6.542638 5.158208 2.465315 4.313958 4.919527 2.903825 3.739554 0.000000 6.618025 1.412103 1.257461 1.382542 2.520532 5.253727 3.755117 3.046009 4.972312 4.447362 7.651232 0.000000 2.411053 10.192459 9.063312 7.952500 6.542532 3.732470 5.804723 6.106061 4.402072 4.790174 1.526519 8.986164 0.000000 9.062737 1.489448 2.763344 3.630845 4.940090 7.701310 6.060790 5.444587 7.358773 6.849261 10.091066 2.447601 11.433720 0.000000 10.287608 2.419580 4.256683 4.667120 6.068971 8.897244 7.009422 6.772875 8.379977 8.172994 11.209611 3.726955 12.611394 1.525557 0.000000 4.661812 4.613863 4.933992 2.646194 2.181439 3.433394 1.097430 3.445172 2.168215 3.907456 4.965686 4.027277 6.490016 6.092847 6.826952 0.000000 4.564241 4.167365 2.238950 2.746661 2.179067 3.447359 3.437179 1.091932 3.930256 2.175731 5.881120 2.756447 6.964738 4.945408 6.381918 4.346840 0.000000 2.798813 6.806461 6.462713 4.596798 3.441751 2.195187 2.164261 3.931501 1.093388 3.449532 2.605719 5.901523 4.121843 8.224949 9.142400 2.475261 5.023376 0.000000 2.565318 6.537072 4.757229 4.669891 3.442138 2.164062 3.904155 2.175664 3.430474 1.094268 4.036858 5.140231 4.777848 7.443598 8.845302 5.001531 2.518369 4.345959 0.000000 6.190100 2.282330 3.220683 1.022197 2.100868 4.792773 2.579322 3.395886 3.987550 4.545329 6.883931 2.035540 8.357257 3.770256 4.498882 2.345313 3.755938 4.659262 5.521394 0.000000 2.121286 8.722345 7.956178 6.482281 5.160620 2.747365 4.188144 5.105670 2.840700 4.068556 1.110107 7.652173 2.188411 10.057011 11.105106 4.708138 6.107871 2.354381 4.503156 6.727992 0.000000 2.121219 8.734535 7.964611 6.492405 5.169498 2.752139 4.197757 5.112087 2.849062 4.072662 1.110090 7.662009 2.188432 10.069357 11.121137 4.718598 6.113713 2.362623 4.504785 6.739486 1.802080 0.000000 9.110310 2.118302 2.694199 3.950824 5.139366 7.788407 6.336528 5.467719 7.566694 6.844831 10.203503 2.695271 11.494222 1.105197 2.198607 6.473241 4.859825 8.477860 7.348567 4.235363 10.132356 10.300911 0.000000 9.124818 2.118280 2.708288 3.955721 5.148080 7.801256 6.343099 5.481254 7.575774 6.859634 10.216883 2.702065 11.510646 1.105181 2.198686 6.476055 4.875321 8.485513 7.365547 4.235975 10.301761 10.154979 1.789056 0.000000 3.384299 10.967273 9.985871 8.710996 7.329705 4.601182 6.441803 7.034308 5.033317 5.770916 2.171529 9.820209 1.105344 12.261609 13.377229 6.993672 7.944018 4.532971 5.842711 9.020513 2.534788 2.534553 12.358731 12.374388 0.000000 2.663013 10.419877 9.160993 8.213767 6.801389 4.002986 6.186558 6.237729 4.826132 4.889763 2.175628 9.172803 1.103088 11.607987 12.832586 6.936256 7.018370 4.670034 4.731645 8.683201 3.105012 2.533612 11.699557 11.579878 1.792568 0.000000 2.663233 10.409772 9.153876 8.205844 6.794728 3.999811 6.180014 6.232666 4.821151 4.886577 2.175520 9.164729 1.103083 11.597438 12.818832 6.929049 7.013534 4.665696 4.730440 8.674302 2.533211 3.104945 11.552677 11.707941 1.792641 1.788331 0.000000 11.197427 3.391440 4.891740 5.648242 7.020755 9.822418 8.033100 7.604715 9.383568 9.009850 12.177894 4.582863 13.550985 2.164886 1.105291 7.900494 7.101216 10.180875 9.605676 5.561710 12.098101 12.114208 2.545230 2.545974 14.349006 13.741615 13.727582 0.000000 10.395653 2.676383 4.688180 4.774912 6.179078 8.999796 7.001962 6.995182 8.387417 8.371750 11.243890 4.014272 12.673676 2.179417 1.103353 6.721190 6.701807 9.086023 9.101544 4.470631 11.174611 11.046585 3.113572 2.547609 13.397094 12.864125 12.973393 1.790492 0.000000 10.381599 2.675216 4.679350 4.769482 6.170470 8.987323 6.994501 6.983442 8.377736 8.358452 11.230303 4.008636 12.657375 2.179111 1.103338 6.716863 6.689609 9.077325 9.086759 4.468489 11.017038 11.179531 2.547721 3.113390 13.381187 12.970726 12.832010 1.790553 1.790422 0.000000 C11H15NO3 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 0 194.12259999999992 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s6s7;s6s8;s1;s2s3s4;s11;s2;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9377172 0.1781143 0.1686602 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6102 LenP2D= 19910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.41D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -707.387162983889 -707.329327850852 0.057835133037 -707.575343695343 -0.246015844491 -707.607348479651 -0.032004784308 -707.700577105040 -0.093228625389 -707.708609563917 -0.008032458877 -707.709276431721 -0.000666867804 -707.709345948512 -0.000069516791 -707.709350477275 -0.000004528763 -707.709369551328 -0.000019074053 -707.709369434289 0.000000117039 -707.709369710516 -0.000000276227 -707.709369740106 -0.000000029590 -707.709369751749 -0.000000011643 -707.709369752720 -0.000000000971 -707.709369752772 -0.000000000052 -707.709369752788 -0.000000000015 -707.709369753 17 7.043017439866e+02 -3.506762814981e+03 1.167543234164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663948. 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= 16290 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= 7.47D-15 1.08D-09 XBig12= 4.03D+02 1.50D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.47D-15 1.08D-09 XBig12= 1.31D+02 2.53D+00. 90 vectors produced by pass 2 Test12= 7.47D-15 1.08D-09 XBig12= 5.15D-01 9.50D-02. 90 vectors produced by pass 3 Test12= 7.47D-15 1.08D-09 XBig12= 2.94D-04 1.94D-03. 57 vectors produced by pass 4 Test12= 7.47D-15 1.08D-09 XBig12= 3.27D-08 2.19D-05. 9 vectors produced by pass 5 Test12= 7.47D-15 1.08D-09 XBig12= 1.49D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.08D-09 XBig12= 4.34D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 428 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.533 -3.476 128.182 0.049 0.075 75.240 355.506 -5.519 273.584 0.153 0.270 114.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1219S Thu Jan 4 02:14:49 2018 -18.79671 -18.78499 -18.74704 -14.04353 -10.04525 -9.95846 -9.95518 -9.95376 -9.95132 -9.91189 -9.90854 -9.90053 -9.89987 -9.89467 -9.89277 -1.00492 -0.96071 -0.92405 -0.86953 -0.77192 -0.71019 -0.69664 -0.67915 -0.66120 -0.59704 -0.57479 -0.55857 -0.54368 -0.51485 -0.49804 -0.48032 -0.46373 -0.43381 -0.42795 -0.41500 -0.39891 -0.39131 -0.39048 -0.37747 -0.36319 -0.35760 -0.35013 -0.34956 -0.34771 -0.33719 -0.32979 -0.31650 -0.31426 -0.30433 -0.29144 -0.27694 -0.24783 -0.24120 -0.22649 -0.22602 -0.17493 -0.03844 -0.03362 0.01369 0.05152 0.05739 0.06801 0.08670 0.08899 0.09390 0.10809 0.11112 0.11297 0.14143 0.15020 0.15728 0.16295 0.16355 0.16469 0.16603 0.17007 0.18035 0.18414 0.18653 0.19123 0.19441 0.20145 0.22166 0.23118 0.24700 0.25913 0.26452 0.26991 0.27145 0.27191 0.28196 0.28649 0.29288 0.29700 0.30612 0.31049 0.31495 0.32452 0.33089 0.33757 0.34132 0.36054 0.37923 0.38497 0.39792 0.39843 0.40665 0.41110 0.42613 0.43606 0.44430 0.44564 0.46026 0.48068 0.48506 0.49790 0.53679 0.54720 0.56120 0.58220 0.61557 0.62616 0.63693 0.64722 0.67451 0.72724 0.73661 0.76880 0.80450 0.81226 0.81721 0.82860 0.83674 0.85230 0.86666 0.86721 0.90336 0.92923 0.93487 0.95482 0.96507 0.96730 1.01597 1.02468 1.05045 1.05931 1.06551 1.06923 1.07778 1.07851 1.08163 1.08278 1.14807 1.17326 1.20895 1.23939 1.27161 1.28346 1.32453 1.35860 1.43273 1.47576 1.67984 1.72488 1.80592 22.28087 22.38792 22.49480 22.50042 22.54239 22.57752 22.61852 22.62746 22.62767 22.71004 22.77744 31.49720 41.51675 41.54093 41.57072 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 O N 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 -0.266151 -0.316580 -0.277061 -0.457725 0.480254 0.341839 -0.458258 -0.335844 -0.330052 -0.367749 -0.243218 0.255244 -0.685072 -0.212777 -0.674485 0.219716 0.300977 0.244786 0.249433 0.326210 0.205224 0.205423 0.228018 0.227642 0.205750 0.232535 0.232497 0.212176 0.228606 0.228644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.266151 -0.316580 -0.277061 -0.131515 0.480254 0.341839 -0.238542 -0.034867 -0.085267 -0.118316 0.167430 0.255244 -0.014291 0.242882 -0.005058 0.00000 9.82782284e-02 -1.41397148e+00 4.01340123e-03 2.42532915e+02 -3.47594263e+00 1.28182031e+02 4.94804019e-02 7.46470096e-02 7.52399718e+01 -11.2215 -7.4507 -3.8201 -0.0011 -0.0009 0.0002 27.9808 39.5451 64.8418 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 27.7598 39.3164 64.8391 68.9609 71.4179 112.0899 118.5556 137.0370 188.2949 192.5551 246.6660 248.0430 257.9910 325.9078 357.9363 370.4305 384.6365 414.4515 437.0337 521.0119 578.0731 625.5418 636.1200 695.1237 708.4401 718.4350 741.9315 795.7886 800.4912 812.9678 828.1322 848.9774 871.8518 902.7988 916.8775 976.7220 980.5038 1000.5156 1037.8132 1045.8310 1111.4086 1116.0648 1125.6211 1135.1762 1140.0217 1160.3870 1182.3098 1217.8853 1249.3072 1258.4139 1266.4835 1308.1473 1353.6174 1361.2800 1380.0518 1399.3027 1400.9252 1426.4287 1461.0831 1463.4678 1476.5148 1476.7368 1487.2297 1489.2752 1499.5792 1517.9635 1592.6261 1633.6735 1662.0634 2947.6789 2996.3740 2997.2928 3004.6602 3008.5182 3066.1458 3092.7867 3094.1671 3107.4669 3107.9139 3118.5476 3160.6541 3166.4521 3189.0062 3543.7566 3.7753 2.5335 4.5607 3.2809 4.0027 1.8354 3.6352 3.8219 5.0975 4.9711 1.1701 1.2224 4.1802 6.3098 3.9260 6.0030 3.7964 3.0594 4.2896 2.3766 5.9134 7.0252 1.2786 6.0054 6.9670 3.6513 4.3652 1.3537 1.0946 4.4795 1.1110 1.4849 4.1542 3.2731 1.3835 4.5430 1.3070 2.6253 2.8803 3.4410 2.2191 2.1294 1.3237 1.4351 1.4645 3.1579 1.3183 2.3225 1.1301 1.1457 2.4671 1.3526 1.5960 1.3751 2.9239 1.2916 1.2856 3.9533 1.0402 1.0404 1.0621 1.0800 1.1716 1.1066 1.7693 2.4769 5.5836 6.4014 8.7155 1.0551 1.0359 1.0363 1.1074 1.0581 1.1069 1.0984 1.0988 1.1013 1.1025 1.0895 1.0900 1.0936 1.0957 1.0759 0.0017 0.0023 0.0113 0.0092 0.0120 0.0136 0.0301 0.0423 0.1065 0.1086 0.0419 0.0443 0.1639 0.3949 0.2964 0.4853 0.3309 0.3096 0.4827 0.3801 1.1643 1.6196 0.3048 1.7097 2.0602 1.1104 1.4157 0.5051 0.4133 1.7443 0.4489 0.6306 1.8605 1.5718 0.6853 2.5535 0.7403 1.5484 1.8278 2.2175 1.6150 1.5627 0.9882 1.0896 1.1214 2.5053 1.0858 2.0297 1.0392 1.0690 2.3315 1.3637 1.7229 1.5013 3.2810 1.4901 1.4865 4.7393 1.3084 1.3129 1.3642 1.3876 1.5269 1.4461 2.3442 3.3627 8.3444 10.0660 14.1853 5.4015 5.4796 5.4852 5.8905 5.6427 6.1311 6.1903 6.1978 6.2658 6.2741 6.2431 6.4155 6.4604 6.5650 7.9610 0.5451 0.4052 2.0575 0.6801 0.8551 1.9565 8.5605 0.0067 0.3241 7.0527 1.1731 0.4273 5.2463 10.9636 3.3938 3.3328 0.7881 0.0006 1.9893 30.9575 14.2798 1.8315 45.5438 42.8380 24.5314 0.2328 7.9779 51.2394 5.7096 1.2577 0.0641 65.2007 1.7702 55.3559 2.3948 112.0402 1.4133 0.5951 156.9975 179.6224 17.3298 4.4957 34.7448 4.4155 4.8335 584.2512 11.1209 202.0329 0.0443 0.0469 30.2756 9.1823 37.6098 9.7626 97.0414 70.7074 12.1523 12.2829 11.7666 11.8614 51.9971 14.2355 27.5528 39.2833 5.7656 648.3530 49.4050 0.3380 285.4757 45.5728 25.6932 27.4318 41.2937 27.1039 10.2683 32.8899 29.9638 32.3581 49.7868 22.3836 4.7816 13.1484 4.9571 28.3454 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 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