Gaussian 09 GINC-KIMIK2103 CBGUSER 000145662 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1072999999999 0 1 AuxInfo=1/0/N:11,12,14,15,10,9,13,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s2s7;s8;s1s7;s9;s9;s6;s11s13;s12s13;s7;s10;s10;s11;s12;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1176.inp" -scrdir="/scratch/" chk=000145662.chk nprocshared=8 mem=21GB #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 000145662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 10 25 8 6 6 7 21 22 13 8 10 16 9 11 12 17 18 14 19 15 20 14 15 23 24 1.4239 0.9721 1.2304 1.2542 1.2543 1.4595 1.0192 1.0196 1.4198 1.5265 1.5292 1.092 1.4901 1.3772 1.3773 1.0959 1.095 1.3949 1.0841 1.3949 1.0857 1.3949 1.395 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 21 3 3 4 5 5 5 8 8 10 2 2 7 8 8 11 1 1 1 7 7 17 9 9 14 9 9 15 6 6 14 11 11 13 12 12 13 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 21 22 22 4 13 13 8 10 16 10 16 16 7 9 9 11 12 12 7 17 18 17 18 18 14 19 19 15 20 20 14 15 15 13 23 23 13 24 24 107.8607 109.6918 109.6589 106.1409 122.5213 118.7457 118.733 106.5188 109.7707 107.9349 110.8284 111.788 109.892 121.8772 118.6021 119.5196 118.7036 118.7081 122.5883 108.9871 108.123 107.9991 112.4185 110.9803 108.1985 118.7064 123.3869 117.8706 118.71 122.0867 119.2024 119.9967 120.0052 119.9981 120.0049 117.9734 122.02 119.9923 117.956 122.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 21 21 21 22 22 22 3 3 4 4 5 5 10 10 16 16 5 5 5 8 8 8 16 16 16 2 2 7 7 8 8 12 12 8 8 11 11 9 9 19 19 9 9 20 20 6 6 15 15 6 6 14 14 1 1 1 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 7 17 18 8 10 16 8 10 16 14 15 14 15 2 9 2 9 2 9 1 17 18 1 17 18 1 17 18 11 12 11 12 14 19 14 19 15 20 15 20 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 69.9678 -52.5105 -169.3735 -178.4585 -58.4115 61.3484 65.3484 -174.6047 -54.8447 -0.0053 179.9935 179.959 -0.0421 59.0278 -120.6008 -60.3333 120.0381 176.7025 -2.9261 -177.6183 -57.7639 63.5704 -60.2306 59.6238 -179.0419 63.8237 -176.3219 -54.9876 150.3584 -29.6764 -30.0008 149.9644 179.9727 -2.2615 0.0089 177.7747 -179.9718 -0.3241 -0.0081 179.6397 -0.0084 179.5321 -177.8982 1.6423 0.0067 179.9181 -179.6514 0.26 -179.9937 0.4849 0.0075 -179.5139 179.9946 0.087 -0.0066 -179.9142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5503 LenP2D= 18806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.10D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00458 0.00634 0.00838 0.01090 0.01429 0.01712 0.01949 0.02127 0.02155 0.02157 0.02170 0.02209 0.02262 0.02332 0.02451 0.03334 0.04860 0.05595 0.05700 0.06135 0.06797 0.09196 0.10964 0.13338 0.13977 0.14419 0.15994 0.16004 0.16024 0.16153 0.16461 0.17618 0.19164 0.22019 0.22427 0.22457 0.23871 0.24985 0.25003 0.25134 0.25537 0.26712 0.28370 0.32859 0.33573 0.34135 0.34303 0.34663 0.34802 0.35151 0.35201 0.35352 0.36018 0.40924 0.41762 0.42552 0.43497 0.44437 0.44629 0.46375 0.46520 0.48033 0.49268 0.50545 0.52978 0.75676 0.81698 0.89078 RFO step: Lambda=-2.41311726D-06. 1 2 3 0.00226825 0.00000815 0.00000000 0.00001000 0.00000745 0.00000745 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 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 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 2.76697 1.87005 2.39956 2.43863 2.43860 2.72815 1.91534 1.92369 2.81143 2.89902 3.00672 2.09811 2.84105 2.69072 2.69192 2.09419 2.08142 2.66247 2.06453 2.65345 2.06808 2.66603 2.67155 2.06536 2.06538 1.92948 2.10686 2.05578 2.09867 2.16904 2.05757 2.05658 1.90262 1.89417 1.96569 1.92404 1.91495 1.86200 2.07990 2.09405 2.10904 2.14848 2.05199 2.08215 2.02647 1.96773 1.82678 1.89025 1.84909 1.89510 2.10139 2.10404 2.07775 2.11019 2.05976 2.11322 2.07460 2.07569 2.13289 2.07301 2.12447 2.08571 2.06672 2.13013 2.08634 1.44473 -0.75052 -2.80705 2.78771 -1.39948 0.65803 -0.13121 1.96478 -2.26089 0.00153 -3.13617 -3.13852 0.00696 0.25332 -2.90986 -1.82415 1.29586 2.41338 -0.74979 2.92302 -1.12626 0.90412 -1.27755 0.95635 2.98673 0.80066 3.03457 -1.21825 -2.99233 0.11278 0.17103 -3.00705 3.10986 -0.03197 0.00535 -3.13648 -3.11502 0.02158 -0.00848 3.12812 0.00032 -3.14050 -3.14104 0.00132 0.00574 -3.13792 -3.13070 0.00882 -3.14070 0.00014 -0.00313 3.13771 3.13768 -0.00189 0.00011 -3.13946 -0.00031 0.00003 -0.00009 0.00027 0.00024 0.00023 -0.00001 0.00016 -0.00003 -0.00017 0.00006 0.00002 -0.00013 -0.00006 0.00003 -0.00005 -0.00003 -0.00011 -0.00006 -0.00009 -0.00001 -0.00006 -0.00005 -0.00002 -0.00002 0.00002 0.00005 -0.00023 0.00016 -0.00003 0.00003 0.00000 -0.00019 -0.00014 0.00007 0.00037 -0.00011 0.00002 -0.00023 -0.00003 0.00026 0.00007 -0.00003 -0.00004 0.00023 0.00004 -0.00003 -0.00023 -0.00009 0.00008 0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00003 -0.00005 0.00000 0.00006 -0.00002 0.00003 -0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00008 -0.00001 -0.00022 0.00003 0.00000 -0.00011 0.00015 0.00012 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00010 0.00012 -0.00008 -0.00006 0.00004 0.00007 0.00000 -0.00006 -0.00003 -0.00009 0.00002 0.00006 -0.00001 0.00004 0.00004 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00025 -0.00018 0.00020 0.00019 0.00020 0.00000 0.00002 0.00037 -0.00026 0.00075 0.00011 0.00084 0.00023 0.00022 0.00014 0.00019 0.00014 0.00017 0.00017 0.00008 0.00014 0.00006 0.00006 0.00006 0.00045 0.00020 -0.00038 -0.00018 0.00010 -0.00004 -0.00006 -0.00053 -0.00064 0.00016 0.00139 -0.00085 0.00052 0.00020 -0.00031 0.00013 0.00063 -0.00036 -0.00026 0.00090 0.00051 0.00002 -0.00092 -0.00061 0.00003 0.00000 0.00029 -0.00030 0.00021 0.00019 -0.00040 0.00007 0.00013 -0.00020 0.00022 -0.00030 0.00008 0.00002 -0.00018 0.00015 0.00234 0.00240 0.00208 -0.00057 0.00043 0.00076 0.00147 0.00247 0.00280 -0.00044 -0.00053 0.00056 0.00047 -0.00093 -0.00018 -0.00067 0.00009 -0.00160 -0.00085 -0.00046 0.00017 -0.00056 -0.00065 -0.00003 -0.00076 -0.00059 0.00004 -0.00070 -0.00030 0.00040 -0.00106 -0.00036 0.00047 0.00039 -0.00024 -0.00031 -0.00031 -0.00008 0.00038 0.00061 -0.00011 0.00010 -0.00004 0.00017 -0.00015 -0.00006 -0.00039 -0.00030 0.00026 0.00005 0.00035 0.00014 -0.00012 -0.00021 -0.00022 -0.00031 -0.00094 0.00001 -0.00003 0.00029 0.00027 0.00093 0.00017 0.00050 -0.00009 -0.00039 -0.00002 0.00004 -0.00059 -0.00016 -0.00001 -0.00013 -0.00018 -0.00022 -0.00016 -0.00017 -0.00004 -0.00015 -0.00010 -0.00005 -0.00006 -0.00038 -0.00047 -0.00205 0.00019 -0.00004 0.00006 -0.00002 0.00006 -0.00080 -0.00003 0.00114 -0.00065 0.00033 -0.00023 0.00012 0.00012 -0.00012 0.00019 -0.00006 0.00073 0.00059 0.00018 -0.00166 -0.00028 0.00049 0.00012 0.00007 -0.00019 0.00009 -0.00005 -0.00004 -0.00024 -0.00006 0.00030 -0.00020 0.00027 -0.00006 -0.00024 0.00018 0.00006 -0.00661 -0.00544 -0.00645 -0.00954 -0.00860 -0.00873 0.00213 0.00306 0.00294 0.00064 0.00074 -0.00048 -0.00038 -0.00081 -0.00059 -0.00055 -0.00033 -0.00123 -0.00102 0.00283 0.00277 0.00240 0.00309 0.00303 0.00265 0.00312 0.00306 0.00269 0.00018 0.00055 -0.00003 0.00034 0.00069 0.00076 0.00031 0.00038 -0.00067 -0.00083 -0.00032 -0.00048 -0.00001 -0.00038 -0.00008 -0.00045 0.00003 0.00001 0.00019 0.00017 -0.00018 0.00018 -0.00029 0.00007 0.00017 0.00019 0.00028 0.00030 -0.00098 0.00026 -0.00021 0.00049 0.00045 0.00113 0.00017 0.00052 0.00028 -0.00065 0.00073 0.00014 0.00025 0.00007 0.00022 0.00000 0.00001 -0.00008 0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00002 0.00000 0.00007 -0.00032 -0.00247 -0.00003 0.00006 0.00003 -0.00008 -0.00046 -0.00144 0.00014 0.00253 -0.00150 0.00085 -0.00003 -0.00020 0.00024 0.00051 -0.00016 -0.00032 0.00163 0.00111 0.00020 -0.00258 -0.00089 0.00051 0.00012 0.00036 -0.00048 0.00030 0.00014 -0.00044 -0.00017 0.00007 0.00010 0.00002 -0.00003 0.00001 -0.00022 0.00000 0.00022 -0.00427 -0.00306 -0.00437 -0.01010 -0.00817 -0.00796 0.00359 0.00553 0.00573 0.00020 0.00022 0.00008 0.00009 -0.00174 -0.00077 -0.00121 -0.00024 -0.00284 -0.00188 0.00238 0.00294 0.00184 0.00243 0.00300 0.00189 0.00252 0.00309 0.00199 -0.00011 0.00095 -0.00109 -0.00002 0.00115 0.00115 0.00007 0.00006 -0.00098 -0.00091 0.00006 0.00013 -0.00013 -0.00028 -0.00013 -0.00027 -0.00012 -0.00005 -0.00020 -0.00013 0.00008 0.00023 0.00006 0.00021 0.00004 -0.00002 0.00006 0.00000 2.76599 1.87031 2.39936 2.43912 2.43905 2.72928 1.91551 1.92421 2.81171 2.89837 3.00745 2.09825 2.84131 2.69079 2.69213 2.09419 2.08143 2.66238 2.06453 2.65345 2.06812 2.66602 2.67150 2.06537 2.06538 1.92955 2.10654 2.05331 2.09864 2.16910 2.05760 2.05649 1.90216 1.89274 1.96583 1.92657 1.91345 1.86284 2.07987 2.09385 2.10928 2.14899 2.05183 2.08183 2.02811 1.96884 1.82697 1.88768 1.84819 1.89562 2.10151 2.10441 2.07726 2.11049 2.05991 2.11278 2.07443 2.07577 2.13298 2.07303 2.12443 2.08572 2.06650 2.13013 2.08655 1.44046 -0.75357 -2.81142 2.77760 -1.40765 0.65007 -0.12762 1.97031 -2.25516 0.00173 -3.13595 -3.13844 0.00706 0.25158 -2.91063 -1.82536 1.29562 2.41054 -0.75167 2.92540 -1.12331 0.90596 -1.27512 0.95935 2.98862 0.80318 3.03765 -1.21626 -2.99244 0.11374 0.16993 -3.00708 3.11101 -0.03082 0.00542 -3.13642 -3.11600 0.02066 -0.00842 3.12825 0.00019 -3.14078 -3.14117 0.00105 0.00562 -3.13798 -3.13090 0.00869 -3.14062 0.00037 -0.00306 3.13792 3.13772 -0.00192 0.00017 -3.13947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000097 0.007882 0.002270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.765698e-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 1 1 2 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 10 25 8 6 6 7 21 22 13 8 10 16 9 11 12 17 18 14 19 15 20 14 15 23 24 1.4642 0.9896 1.2698 1.2905 1.2904 1.4437 1.0136 1.018 1.4877 1.5341 1.5911 1.1103 1.5034 1.4239 1.4245 1.1082 1.1014 1.4089 1.0925 1.4041 1.0944 1.4108 1.4137 1.0929 1.093 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 7 7 21 3 3 4 5 5 5 8 8 10 2 2 7 8 8 11 1 1 1 7 7 17 9 9 14 9 9 15 6 6 14 11 11 13 12 12 13 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 21 22 22 4 13 13 8 10 16 10 16 16 7 9 9 11 12 12 7 17 18 17 18 18 14 19 19 15 20 20 14 15 15 13 23 23 13 24 24 110.5511 120.714 117.7877 120.2447 124.2768 117.89 117.8332 109.0123 108.5281 112.6258 110.2394 109.7186 106.6846 119.1694 119.9802 120.8389 123.0987 117.5706 119.2982 116.1083 112.7425 104.6665 108.3035 105.9448 108.5815 120.4011 120.5529 119.0461 120.9048 118.0158 121.0788 118.8658 118.9284 122.2054 118.7746 121.7229 119.5024 118.4144 122.0473 119.5382 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 25 25 25 21 21 21 22 22 22 3 3 4 4 5 5 10 10 16 16 5 5 5 8 8 8 16 16 16 2 2 7 7 8 8 12 12 8 8 11 11 9 9 19 19 9 9 20 20 6 6 15 15 6 6 14 1 1 1 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 10 10 10 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 7 17 18 8 10 16 8 10 16 14 15 14 15 2 9 2 9 2 9 1 17 18 1 17 18 1 17 18 11 12 11 12 14 19 14 19 15 20 15 20 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 82.7767 -43.0016 -160.8323 159.7238 -80.1845 37.7024 -7.5179 112.5738 -129.5393 0.0879 -179.6893 -179.8238 0.399 14.5139 -166.7227 -104.5161 74.2472 138.2766 -42.96 167.4768 -64.5298 51.8021 -73.1984 54.795 171.1269 45.8744 173.8678 -69.8004 -171.4476 6.462 9.799 -172.2914 178.1817 -1.832 0.3066 -179.7071 -178.4777 1.2362 -0.4857 179.2281 0.0183 -179.9377 -179.9682 0.0758 0.3291 -179.7897 -179.3759 0.5053 -179.9488 0.0082 -0.1792 179.7777 179.7758 -0.1085 0.0064 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:11,12,14,15,10,9,13,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s2s7;s8;s1s7;s9;s9;s6;s11s13;s12s13;s7;s10;s10;s11;s12;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.453243 0.000000 7.345301 7.172639 0.000000 8.031683 6.878915 2.199445 0.000000 3.684517 2.873903 8.045871 8.196458 0.000000 7.058780 6.345678 1.254189 1.254256 7.460264 0.000000 2.404771 2.414073 7.050250 7.400357 1.459486 6.551722 0.000000 2.892831 1.230384 6.362595 6.362655 2.393155 5.663804 1.526492 0.000000 3.613213 2.342961 4.901754 4.901767 3.556041 4.173742 2.606131 1.490061 0.000000 1.423898 3.009099 7.954780 8.457095 2.445106 7.550799 1.529228 2.515705 3.666652 0.000000 3.496349 3.522058 4.116661 4.718106 4.153707 3.714084 2.979199 2.467433 1.377222 3.867686 0.000000 4.880053 2.805331 4.718237 4.116760 4.465755 3.714232 3.799214 2.467564 1.377309 4.900345 2.415991 0.000000 5.779962 4.952405 2.302546 2.302453 6.092158 1.419835 5.169472 4.243968 2.753907 6.187334 2.416042 2.416076 0.000000 4.741578 4.690062 2.722535 3.567286 5.440297 2.437610 4.349803 3.746476 2.384903 5.243042 1.394852 2.789726 1.394884 0.000000 5.837351 4.178814 3.567519 2.722563 5.682232 2.437830 4.947774 3.746684 2.385094 6.045287 2.789884 1.394934 1.395019 2.416104 0.000000 2.690001 3.301438 6.482813 7.086242 2.074604 6.134561 1.091955 2.181727 2.681567 2.160378 2.579470 3.955993 4.833989 3.846696 4.877970 0.000000 2.049218 2.813780 8.692207 8.993079 2.717738 8.181051 2.194955 2.792839 4.139606 1.095910 4.609028 5.204397 6.788296 5.987751 6.457351 3.087601 0.000000 2.046975 4.030664 8.590311 9.258241 2.741123 8.290492 2.176394 3.474124 4.556121 1.095007 4.577190 5.834865 6.964406 5.912116 6.931809 2.480332 1.774717 0.000000 2.828616 3.856953 4.743454 5.659246 4.002378 4.565426 2.695447 2.719625 2.171474 3.314933 1.084119 3.411749 3.383369 2.129495 3.873061 2.098763 4.214115 3.857080 0.000000 5.356095 2.580936 5.672273 4.763645 4.527384 4.580976 4.122907 2.697681 2.159680 5.197742 3.405065 1.085654 3.394482 3.875294 2.145283 4.503279 5.295705 6.170023 4.321574 0.000000 3.951384 3.823830 8.667203 8.986865 1.019243 8.184201 2.042416 3.297650 4.406678 2.632193 4.794966 5.403192 6.847746 6.070979 6.562092 2.370710 2.984226 2.497614 4.454715 5.526617 0.000000 4.435306 3.184459 7.699747 7.742844 1.019555 7.073779 2.042252 2.625540 3.468106 3.335453 4.101235 4.189958 5.761760 5.243372 5.313153 2.329521 3.679268 3.645816 4.125308 4.239091 1.629764 0.000000 5.081149 5.613386 2.455007 3.945087 6.105746 2.698795 4.960595 4.599384 3.359532 5.716628 2.133099 3.876374 2.176169 1.087157 3.414500 4.292977 6.563011 6.251655 2.411753 4.962017 6.611160 5.945852 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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 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 -18.80615 -18.80607 -18.78614 -18.77537 -14.22683 -13.99993 -10.01174 -9.99008 -9.95884 -9.95360 -9.95171 -9.95132 -9.95094 -9.94649 -9.94574 -1.15695 -1.00196 -0.98698 -0.96503 -0.85153 -0.84757 -0.78386 -0.73151 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4.485622 2.805138 4.802214 4.179030 4.923385 3.779599 3.914523 2.504384 1.424500 4.524948 2.457992 0.000000 5.008997 5.032775 2.382190 2.381468 6.589416 1.487742 5.301510 4.310427 2.808589 5.666856 2.426732 2.420622 0.000000 4.022025 4.858210 2.774093 3.650866 5.856883 2.496052 4.485206 3.856324 2.458218 4.796896 1.408916 2.834074 1.410802 0.000000 5.226120 4.207187 3.654623 2.775770 6.222639 2.499348 5.098306 3.809462 2.460792 5.579939 2.842724 1.404148 1.413721 2.472835 0.000000 2.727027 3.231141 6.886846 7.528561 2.133116 6.549420 1.110270 2.176123 2.821901 2.186006 2.786615 4.209870 5.160102 4.143503 5.213652 0.000000 2.150962 3.232991 7.928185 8.148616 2.737121 7.385564 2.206164 2.744577 3.609464 1.108198 4.121401 4.569286 5.999095 5.343854 5.695660 3.092123 0.000000 2.042984 4.249272 8.296783 8.941753 2.595444 7.987725 2.169698 3.476105 4.318053 1.101440 4.374116 5.583230 6.632610 5.646750 6.630675 2.523829 1.794206 0.000000 2.517290 4.070607 4.828203 5.769299 4.115806 4.655611 2.733541 2.818504 2.191455 3.084512 1.092503 3.453774 3.414647 2.161771 3.935195 2.153701 3.925777 3.734269 0.000000 5.074744 2.432930 5.784498 4.858877 4.930056 4.676129 4.183701 2.659886 2.165963 4.852070 3.437940 1.094382 3.425553 3.928018 2.180783 4.685345 4.688640 5.905176 4.344570 0.000000 4.230191 3.648072 9.281589 9.677017 1.013553 8.820139 2.146207 3.360231 4.680109 2.944975 5.114094 5.851240 7.366659 6.514100 7.108991 2.470086 3.354077 2.685873 4.600344 5.912137 0.000000 4.502078 2.197315 8.943461 8.925315 1.017971 8.259041 2.119135 2.484263 3.976975 3.163087 4.868070 4.832627 6.774240 6.232447 6.202704 2.921852 3.141161 3.448799 4.733868 4.619633 1.761518 0.000000 4.381636 5.842072 2.426611 3.971093 6.543710 2.690337 5.150920 4.759643 3.459521 5.346151 2.190643 3.926590 2.168767 1.092940 3.451792 4.639012 6.008730 6.068791 2.514151 5.020702 7.091918 7.030686 0.000000 6.222155 4.877281 3.975984 2.430484 7.111341 2.695179 6.069220 4.693340 3.462929 6.543988 3.935249 2.189708 2.171788 3.451595 1.092953 6.251342 6.550544 7.616142 5.027612 2.549064 8.031789 6.984909 4.334966 0.000000 0.989588 4.118155 5.894905 6.464476 4.252761 5.555806 2.979281 3.118310 2.903151 2.034829 2.704113 3.867741 4.349530 3.552557 4.505821 3.237783 2.352805 2.868686 2.576909 4.476740 4.858957 4.800103 4.024705 5.445959 0.000000 1.3862127 0.2851930 0.2513659 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5498 LenP2D= 18743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.85D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -757.894544048853 -757.919803962250 -0.025259913398 -755.597426755969 2.322377206281 -758.091419704250 -2.493992948281 -758.239752938229 -0.148333233980 -758.277277635256 -0.037524697026 -758.286165503879 -0.008887868623 -758.292122762026 -0.005957258147 -758.293315564984 -0.001192802958 -758.293429936437 -0.000114371453 -758.293483008511 -0.000053072074 -758.293522696585 -0.000039688074 -758.293533546969 -0.000010850385 -758.293535498014 -0.000001951045 -758.293585791121 -0.000050293107 -758.293585900984 -0.000000109863 -758.293585895140 0.000000005844 -758.293585944471 -0.000000049330 -758.293585952670 -0.000000008200 -758.293585953698 -0.000000001028 -758.293585953933 -0.000000000236 -758.293585953978 -0.000000000045 -758.293585953966 0.000000000013 -758.293585954 23 7.561503069699e+02 -3.704437814245e+03 1.224786671392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23559911e+00 9.27162164e-02 9.67798404e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007811914 0.032389642 -0.005951322 -0.022734659 -0.032451259 -0.025597855 0.011416745 0.048998536 0.009689132 0.027037510 -0.042583974 -0.008064636 -0.008903944 -0.009618409 0.011534886 0.004238728 0.000619592 0.000424370 -0.008315229 -0.005318794 0.004875558 0.017456435 0.021046845 0.011171372 -0.042842247 -0.001192099 0.006355622 -0.006965716 -0.008560943 0.001565529 0.018720595 0.022981285 0.003936067 0.022129153 -0.016442007 -0.003635434 -0.027654239 -0.003494245 -0.000702573 -0.000753122 0.020683795 0.002488349 0.002916568 -0.021382302 -0.004128848 0.010392149 0.013725700 -0.003555484 -0.005039343 -0.012317658 0.004557150 -0.001109282 0.005166905 0.003142319 -0.006683655 0.001943607 0.000447441 -0.005706696 -0.002889647 -0.001487322 -0.012503441 0.003245605 0.002833390 0.004658492 -0.011641860 0.004487586 0.007583301 0.001753099 0.000147184 0.007722501 0.000666291 0.000405067 0.007127484 -0.005327704 -0.014937548 0.048998536 0.014921108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -758.326968323546 -758.327034466013 -0.000066142467 -758.327028375026 0.000006090987 -758.327036683469 -0.000008308443 -758.327037190244 -0.000000506775 -758.327037458103 -0.000000267859 -758.327037545943 -0.000000087839 -758.327037551782 -0.000000005839 -758.327037552010 -0.000000000229 -758.327037552029 -0.000000000018 -758.327037552050 -0.000000000021 -758.327037552 11 7.549257903834e+02 -3.679486327719e+03 1.213276733461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.812696 -18.812580 -18.782754 -18.782570 -14.222968 -13.987012 -10.013962 -9.994839 -9.965452 -9.964038 -9.961330 -9.954616 -9.953661 -9.953131 -9.948536 -1.122046 -0.978198 -0.967011 -0.949010 -0.834671 -0.821483 -0.763320 -0.723970 -0.691938 -0.663473 -0.610747 -0.591321 -0.564460 -0.528617 -0.506811 -0.495421 -0.480969 -0.479798 -0.467298 -0.443299 -0.436627 -0.430208 -0.423545 -0.418079 -0.404412 -0.392985 -0.373794 -0.371971 -0.366549 -0.343937 -0.338337 -0.299204 -0.282269 -0.276465 -0.271202 -0.268323 -0.250462 -0.248868 -0.234234 -0.191105 -0.157464 -0.110451 -0.081003 -0.031812 0.024074 0.043266 0.055818 0.068880 0.083790 0.095025 0.107557 0.117038 0.123665 0.125900 0.131958 0.138973 0.143652 0.165031 0.166322 0.170858 0.186063 0.194570 0.204254 0.215748 0.234327 0.242974 0.258649 0.264701 0.274726 0.283730 0.290408 0.302904 0.308904 0.318496 0.321165 0.326190 0.342049 0.345744 0.352770 0.356129 0.364684 0.384271 0.384808 0.399065 0.413467 0.421335 0.441002 0.449812 0.461395 0.472778 0.489611 0.505426 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13235 0.85950 0.94699 0.90204 1.08689 1.12906 1.22190 0.30645 0.41437 0.43185 1.13255 0.85914 0.97615 0.87044 1.30282 1.07501 0.98437 0.43379 0.22656 0.36454 1.13277 0.85881 0.99240 0.93040 1.31716 0.90884 1.05800 0.42495 0.20664 0.36938 1.13277 0.85881 0.99240 0.93117 1.18597 1.08009 1.01757 0.35388 0.29859 0.34771 1.15902 0.83154 0.80365 0.74096 1.00723 0.97162 1.17192 0.28407 0.21342 0.49785 1.15967 0.83046 0.89523 0.64499 1.00088 0.94597 0.96112 0.18106 0.06542 0.28724 1.17434 0.81409 0.73093 0.58616 0.82905 0.89545 0.87751 0.05146 0.06638 0.11732 1.17462 0.81374 0.78965 0.37803 0.91256 0.86063 0.68775 0.05866 0.04978 0.17672 1.17440 0.81383 0.75583 0.47740 0.89934 0.91431 0.78033 -0.06879 -0.23512 0.19568 1.17452 0.81416 0.75269 0.60046 0.82512 0.85462 0.87497 0.15064 0.15849 0.14641 1.17439 0.81394 0.75384 0.58448 0.92433 0.92452 0.75888 0.07807 0.09618 0.23175 1.17440 0.81399 0.75482 0.57582 0.90817 0.95109 0.74630 0.05082 0.17048 0.19157 1.17443 0.81396 0.77171 0.37118 0.78018 0.94644 0.83445 -0.05629 -0.19982 0.18089 1.17437 0.81401 0.75408 0.57070 0.91298 0.94583 0.75815 0.10378 0.15248 0.19788 1.17438 0.81401 0.75358 0.58237 0.93735 0.91444 0.76466 0.12041 0.09230 0.20903 0.51301 0.24629 0.51187 0.26977 0.51532 0.25106 0.51096 0.19774 0.50749 0.20138 0.49678 0.20818 0.48338 0.17776 0.50560 0.20091 0.50571 0.20197 0.48727 0.15333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C H H H H H H H H H H -0.431405 -0.225375 -0.199341 -0.198948 -0.681288 0.027957 -0.142683 0.097848 0.292809 -0.352075 -0.340373 -0.337456 0.382875 -0.384251 -0.362516 0.240694 0.218365 0.233623 0.291302 0.291133 0.295034 0.338856 0.293492 0.292324 0.359400 0.00000 -1.64820531e+00 -2.75058477e-02 4.13403608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1893 -0.0699 1.0508 4.3197 -103.0466 -94.1716 -83.7596 -6.3989 -1.9144 4.5962 -9.3873 -0.5123 9.8996 -6.3989 -1.9144 4.5962 -144.3159 -18.7983 -19.2408 23.9602 -15.1285 42.7982 -6.1733 1.2631 -0.8288 -8.0567 -4357.1850 -841.6865 -328.4666 -186.4536 199.3820 -99.3411 86.1823 244.3866 50.6298 -886.7483 -667.2223 -187.8789 36.6330 64.0998 -23.6050 0 -758.3270376 7.022E-9 1.417E-4 -6.9792621,-0.3808821,7.3601442,-4.7574407,-1.4233432,3.4171708 C01[X(C9H10N2O4)] -1.6482053 -0.0275058 0.4134036 @ -0.000252474 -0.000185233 0.000109431 -0.000046055 0.000101851 0.000042905 0.000100909 0.000255668 0.000036228 0.000158971 -0.000158153 -0.000078756 -0.000508360 0.000048178 0.000000239 -0.000293225 -0.000053218 0.000065415 0.000309693 -0.000094851 -0.000494995 0.000099810 0.000114905 0.000183251 -0.000153690 -0.000032060 0.000092339 0.000064954 0.000459089 -0.000205480 0.000083091 -0.000063016 -0.000006104 0.000105039 0.000078980 -0.000026193 -0.000103250 -0.000030747 0.000008027 -0.000056186 0.000029872 0.000026982 -0.000002174 -0.000062533 -0.000024217 0.000057255 -0.000091081 0.000084530 0.000040538 -0.000101313 0.000142622 0.000022763 -0.000043596 0.000039346 0.000057451 -0.000030542 -0.000002300 0.000018160 0.000002046 0.000016740 0.000076653 0.000013945 0.000064882 0.000212913 -0.000164849 -0.000025208 0.000007063 -0.000018218 -0.000017579 -0.000003463 0.000028719 0.000015436 0.000003613 -0.000003844 -0.000047540 200.1072999999999 AuxInfo=1/0/N:11,12,14,15,10,9,13,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s2s7;s8;s1s7;s9;s9;s6;s11s13;s12s13;s7;s10;s10;s11;s12;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000145662 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:11,12,14,15,10,9,13,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s2s7;s8;s1s7;s9;s9;s6;s11s13;s12s13;s7;s10;s10;s11;s12;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22703.inp" -scrdir="/scratch/" chk=000145662-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 000145662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000555 0.000155 0.111121 0.024248 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.836079e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.9566961981 170 400 170 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:11,12,14,15,10,9,13,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s2s7;s8;s1s7;s9;s9;s6;s11s13;s12s13;s7;s10;s10;s11;s12;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280901 0.000000 6.484459 7.358819 0.000000 7.230596 6.979488 2.281735 0.000000 3.791458 2.654029 8.621263 8.855232 0.000000 6.243075 6.486922 1.290468 1.290449 8.064887 0.000000 2.593447 2.421712 7.256875 7.621329 1.443677 6.759046 0.000000 3.218396 1.269794 6.514529 6.489189 2.425004 5.797970 1.534094 0.000000 3.306901 2.404276 5.030058 5.030913 3.828854 4.296330 2.641657 1.503421 0.000000 1.464219 3.405312 7.458936 7.943837 2.464876 7.048842 1.591089 2.563947 3.316749 0.000000 3.006015 3.705054 4.182410 4.807530 4.452525 3.784329 3.077368 2.574034 1.423869 3.517703 0.000000 4.485623 2.805138 4.802215 4.179030 4.923386 3.779599 3.914522 2.504385 1.424501 4.524949 2.457992 0.000000 5.008998 5.032775 2.382191 2.381468 6.589417 1.487742 5.301509 4.310428 2.808589 5.666857 2.426732 2.420622 0.000000 4.022026 4.858210 2.774094 3.650866 5.856883 2.496052 4.485205 3.856324 2.458217 4.796897 1.408916 2.834074 1.410802 0.000000 5.226120 4.207187 3.654624 2.775770 6.222639 2.499348 5.098305 3.809463 2.460791 5.579940 2.842724 1.404147 1.413721 2.472835 0.000000 2.727027 3.231141 6.886847 7.528561 2.133116 6.549421 1.110271 2.176122 2.821901 2.186007 2.786616 4.209871 5.160103 4.143503 5.213652 0.000000 2.150962 3.232991 7.928185 8.148616 2.737121 7.385565 2.206164 2.744577 3.609465 1.108198 4.121402 4.569287 5.999095 5.343854 5.695659 3.092124 0.000000 2.042983 4.249273 8.296783 8.941753 2.595445 7.987725 2.169699 3.476104 4.318053 1.101439 4.374116 5.583230 6.632610 5.646750 6.630675 2.523830 1.794206 0.000000 2.517290 4.070607 4.828203 5.769300 4.115806 4.655612 2.733541 2.818504 2.191455 3.084513 1.092503 3.453775 3.414647 2.161771 3.935195 2.153701 3.925778 3.734269 0.000000 5.074745 2.432930 5.784499 4.858876 4.930057 4.676129 4.183701 2.659887 2.165964 4.852072 3.437941 1.094382 3.425553 3.928018 2.180783 4.685345 4.688640 5.905177 4.344571 0.000000 4.230191 3.648071 9.281589 9.677017 1.013552 8.820139 2.146207 3.360230 4.680109 2.944975 5.114094 5.851239 7.366659 6.514100 7.108991 2.470086 3.354077 2.685873 4.600344 5.912137 0.000000 4.502078 2.197315 8.943461 8.925315 1.017971 8.259041 2.119135 2.484263 3.976975 3.163087 4.868070 4.832627 6.774240 6.232447 6.202704 2.921852 3.141160 3.448800 4.733868 4.619634 1.761518 0.000000 4.381636 5.842072 2.426611 3.971093 6.543710 2.690337 5.150919 4.759642 3.459520 5.346152 2.190643 3.926590 2.168767 1.092939 3.451792 4.639012 6.008730 6.068790 2.514150 5.020702 7.091918 7.030686 0.000000 6.222156 4.877281 3.975985 2.430484 7.111341 2.695179 6.069220 4.693342 3.462929 6.543989 3.935249 2.189709 2.171789 3.451595 1.092953 6.251342 6.550544 7.616142 5.027613 2.549064 8.031789 6.984909 4.334967 0.000000 0.989589 4.118155 5.894906 6.464476 4.252761 5.555807 2.979280 3.118310 2.903151 2.034829 2.704114 3.867741 4.349530 3.552557 4.505821 3.237783 2.352805 2.868685 2.576908 4.476741 4.858956 4.800103 4.024705 5.445960 0.000000 C9H10N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:11,12,14,15,10,9,13,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s2s7;s8;s1s7;s9;s9;s6;s11s13;s12s13;s7;s10;s10;s11;s12;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3862124 0.2851930 0.2513659 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= 6105 NPrTT= 31720 LenC2= 5498 LenP2D= 18743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.85D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -757.916409929777 -757.973360654166 -0.056950724389 -756.044003213817 1.929357440350 -758.044972798295 -2.000969584479 -757.218833877996 0.826138920300 -758.298612430074 -1.079778552079 -758.316907122072 -0.018294691998 -758.325885024226 -0.008977902154 -758.325362012996 0.000523011230 -758.326807962304 -0.001445949308 -758.326930794839 -0.000122832535 -758.326968855076 -0.000038060238 -758.326992344885 -0.000023489809 -758.327002644589 -0.000010299703 -758.327004197462 -0.000001552874 -758.327016235318 -0.000012037855 -758.327016423699 -0.000000188381 -758.327016381387 0.000000042312 -758.327016485570 -0.000000104183 -758.327016492569 -0.000000006999 -758.327016492738 -0.000000000169 -758.327016492959 -0.000000000221 -758.327016493078 -0.000000000119 -758.327016493047 0.000000000031 -758.327016493 24 7.549259883466e+02 -3.679486869414e+03 1.213277168377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 1.68D+03 3.48D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 4.59D+02 4.37D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 1.06D+00 1.29D-01. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 9.42D-04 5.02D-03. 63 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 1.99D-07 5.76D-05. 9 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 3.51D-11 9.94D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 8.12D-15 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.345 -2.321 127.350 -9.320 -16.743 71.585 510.354 -13.502 337.778 -28.008 -77.266 129.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1168.300S 2017-07-21T14:47:09.000+02:00 -18.81269 -18.81258 -18.78275 -18.78257 -14.22296 -13.98700 -10.01396 -9.99482 -9.96546 -9.96404 -9.96132 -9.95460 -9.95365 -9.95312 -9.94852 -1.12204 -0.97820 -0.96701 -0.94901 -0.83466 -0.82148 -0.76331 -0.72396 -0.69194 -0.66347 -0.61074 -0.59131 -0.56445 -0.52861 -0.50681 -0.49542 -0.48096 -0.47980 -0.46729 -0.44330 -0.43662 -0.43020 -0.42354 -0.41807 -0.40441 -0.39298 -0.37379 -0.37196 -0.36654 -0.34393 -0.33833 -0.29920 -0.28226 -0.27646 -0.27119 -0.26832 -0.25046 -0.24886 -0.23423 -0.19110 -0.15746 -0.11044 -0.08100 -0.03180 0.02408 0.04328 0.05582 0.06888 0.08380 0.09503 0.10756 0.11704 0.12368 0.12592 0.13199 0.13900 0.14366 0.16506 0.16634 0.17085 0.18607 0.19458 0.20425 0.21577 0.23434 0.24306 0.25865 0.26473 0.27475 0.28380 0.29045 0.30296 0.30889 0.31856 0.32123 0.32621 0.34206 0.34574 0.35282 0.35613 0.36474 0.38429 0.38483 0.39910 0.41349 0.42137 0.44102 0.44981 0.46142 0.47282 0.48962 0.50542 0.51524 0.53120 0.53453 0.55217 0.56492 0.57726 0.59633 0.61530 0.63311 0.65719 0.66247 0.67465 0.68456 0.71138 0.71911 0.75836 0.76923 0.78687 0.81323 0.82895 0.84630 0.85240 0.87464 0.88845 0.89847 0.91723 0.94878 0.95143 0.97268 1.00549 1.01432 1.02827 1.06871 1.09473 1.11416 1.13115 1.16504 1.18186 1.21643 1.28555 1.34005 1.36048 1.39309 1.44813 1.53313 1.60992 1.68037 1.73399 22.25293 22.46272 22.51301 22.53371 22.55934 22.60092 22.63898 22.68764 22.73786 31.32926 31.47731 41.43639 41.45851 41.51775 41.54240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C H H H H H H H H H H -0.431369 -0.225448 -0.199357 -0.198974 -0.681314 0.027869 -0.142871 0.098119 0.292828 -0.352107 -0.340437 -0.337560 0.383163 -0.384320 -0.362594 0.240768 0.218368 0.233638 0.291351 0.291168 0.295023 0.338855 0.293507 0.292299 0.359394 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 O N N C C C C C C C C C -0.071976 -0.225448 -0.199357 -0.198974 -0.047436 0.027869 0.097897 0.098119 0.292828 0.099900 -0.049086 -0.046392 0.383163 -0.090813 -0.070295 0.00000 1.68796833e+00 4.85040976e-02 -1.91198919e-01 2.52344841e+02 -2.32075683e+00 1.27350121e+02 -9.31992917e+00 -1.67433348e+01 7.15848503e+01 -123.5463 -5.7506 0.0008 0.0009 0.0010 2.8939 12.7596 36.4844 49.1846 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 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 -123.5452 36.1485 49.1720 72.4505 77.0245 117.2376 139.2470 175.7800 230.8204 247.4621 263.0410 318.8739 338.2520 349.3886 370.7581 404.1862 413.0052 466.9093 478.4694 497.4420 518.4481 622.9842 656.0909 671.1223 687.6966 732.1165 760.5452 791.3519 850.6434 881.0047 900.2254 951.7625 967.7005 985.3985 990.5346 1006.1911 1014.0142 1089.3246 1091.4085 1114.9490 1126.4128 1171.9476 1185.9595 1216.5520 1229.4250 1265.7084 1302.4524 1311.7053 1340.0609 1366.0774 1386.6655 1400.9189 1411.7981 1447.7788 1476.3645 1537.2829 1584.9622 1598.3128 1608.6456 2963.3804 2997.4742 3099.2170 3162.5780 3172.7098 3186.1168 3190.3209 3552.3702 3574.3832 3716.2927 1.3280 6.6399 6.5420 5.0236 5.8389 6.6248 3.1164 3.6485 6.7797 6.9583 6.4430 4.2067 2.8270 1.3449 1.6594 2.6554 2.6914 3.4734 4.6980 5.7716 6.0476 7.0587 5.4541 5.6801 3.5928 3.8531 4.0399 7.8808 1.3086 1.5279 2.1288 6.2603 2.5211 2.2575 2.2858 2.7498 1.3792 1.8139 1.7914 1.3075 1.1282 2.9147 1.6755 4.5557 2.8114 1.3216 1.3044 1.2203 1.2661 5.6540 1.6502 10.4524 3.5330 1.0885 2.3002 3.3643 2.4641 3.1822 3.5914 1.0818 1.0645 1.1029 1.0898 1.0888 1.0956 1.0968 1.0453 1.0666 1.1031 0.0119 0.0051 0.0093 0.0155 0.0204 0.0536 0.0356 0.0664 0.2128 0.2511 0.2627 0.2520 0.1906 0.0967 0.1344 0.2556 0.2705 0.4461 0.6337 0.8415 0.9577 1.6141 1.3832 1.5073 1.0011 1.2168 1.3768 2.9078 0.5579 0.6987 1.0164 3.3412 1.3910 1.2915 1.3214 1.6402 0.8356 1.2682 1.2572 0.9576 0.8434 2.3586 1.3884 3.9725 2.5037 1.2474 1.3038 1.2371 1.3396 6.2167 1.8695 12.0862 4.1489 1.3443 2.9539 4.6843 3.6470 4.7897 5.4757 5.5974 5.6353 6.2413 6.4220 6.4573 6.5526 6.5775 7.7718 8.0288 8.9758 239.5899 0.0809 0.3219 0.9256 9.9720 9.2069 20.5963 2.1722 2.6591 6.0290 3.9677 28.4102 18.5379 188.3185 123.7847 21.6532 13.5849 1.3408 5.0741 2.3655 1.5860 0.1827 5.4983 3.0105 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