Gaussian 09 GINC-KIMIK2075 CBGUSER 000278287 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.10059999999993 0 1 AuxInfo=1/0/N:11,12,10,13,6,9,7,8,14,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,12.1/rA:23OOOO1NC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s3s6;s2s7;s6s7;s6;s9s11;s1s2;s4s5s8;s8;s10;s11;s12;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27753.inp" -scrdir="/scratch/" chk=000278287.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 7 13 9 13 8 21 14 14 22 23 8 10 11 9 10 14 15 12 16 12 17 18 19 20 1.3878 1.4672 1.3877 1.4657 1.4214 0.9993 1.2201 1.3851 1.0048 1.0108 1.513 1.4216 1.3925 1.4298 1.374 1.5456 1.1183 1.3754 1.0847 1.4156 1.0926 1.0869 1.0982 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 8 14 14 22 8 8 10 1 1 9 3 3 3 6 6 14 2 2 7 6 6 7 6 6 12 9 9 11 1 1 1 2 2 19 4 4 5 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 13 21 22 23 23 10 11 11 9 10 10 6 14 15 14 15 15 7 12 12 7 16 16 12 17 17 11 18 18 2 19 20 19 20 20 5 8 8 106.0513 106.1237 110.7563 122.8412 119.3682 116.1458 117.7892 120.4342 121.7766 109.9018 127.8165 122.2817 111.4971 108.1338 103.093 109.9496 111.8278 112.1268 109.8602 128.1812 121.9584 115.8828 122.2452 121.8568 122.0111 119.5351 118.4488 116.0858 122.4314 121.4827 108.0573 107.8533 107.8304 107.9241 107.8954 116.9888 121.8584 120.4223 117.6922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 13 13 9 9 9 21 21 21 22 22 23 23 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 10 10 1 1 9 9 3 3 6 6 15 15 2 2 7 7 6 6 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 7 7 13 13 13 9 9 13 13 13 8 8 8 14 14 14 14 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 9 10 2 19 20 7 12 1 19 20 6 14 15 4 8 4 8 3 14 15 3 14 15 7 16 7 16 12 17 12 17 2 12 2 12 6 16 6 16 4 5 4 5 4 5 11 18 11 18 9 18 9 18 -0.4772 179.5345 0.7426 -115.6862 117.1258 0.4422 -179.3704 -0.7294 115.6535 -117.0702 -94.2032 26.7846 145.672 -169.953 11.9369 -5.1435 176.7464 -147.6165 92.4616 -32.7805 32.3361 -87.5857 147.1722 -179.3717 2.0201 0.6763 -177.9319 179.5465 -1.2759 -0.5027 178.6748 0.0232 179.8496 -179.9878 -0.1614 179.6323 -1.7535 -0.3546 178.2596 -13.8739 164.2647 108.0706 -73.7908 -126.8586 51.2799 -179.852 0.2862 0.3557 -179.5061 -0.0312 179.832 -179.2173 0.6459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4840 LenP2D= 16873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.11D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00134 0.00321 0.01316 0.01472 0.01799 0.01842 0.01947 0.01979 0.02024 0.02048 0.02080 0.02137 0.02204 0.02241 0.03910 0.06424 0.07155 0.07497 0.08508 0.09856 0.11429 0.11752 0.14688 0.15340 0.15890 0.15958 0.16001 0.17093 0.18409 0.21015 0.21998 0.22469 0.23562 0.24244 0.24676 0.24904 0.25000 0.26421 0.28552 0.31377 0.31714 0.32763 0.33749 0.33897 0.34519 0.34636 0.35194 0.35417 0.37738 0.39790 0.40695 0.43061 0.44243 0.45083 0.45986 0.46038 0.47045 0.48150 0.48395 0.49520 0.51342 0.80719 RFO step: Lambda=-4.59379280D-09. 1 2 0.00070242 0.00000059 0.00000090 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.67979 2.81462 2.68167 2.80909 2.73939 1.89600 2.40092 2.58884 1.92762 1.92716 2.88111 2.69720 2.67483 2.66648 2.63956 2.95971 2.10373 2.64085 2.06960 2.68441 2.06650 2.06524 2.09048 2.07991 1.83181 1.83300 1.84875 2.11285 2.07713 2.08592 2.08353 2.09447 2.10486 1.92744 2.22660 2.12907 1.94333 1.87464 1.91880 1.97215 1.90224 1.85017 1.92599 2.23274 2.12440 2.04429 2.12561 2.11246 2.12172 2.06494 2.09594 2.04194 2.11793 2.12330 1.87593 1.90070 1.90188 1.90404 1.90373 1.97503 2.16027 2.07714 2.04533 -0.13772 3.01688 0.22308 -1.83740 2.28384 0.14375 -3.00876 -0.22528 1.83305 -2.28484 -2.40601 -0.23830 1.76723 -3.00506 0.16929 0.00646 -3.10238 -2.53459 1.63704 -0.41496 0.63393 -1.47763 2.75356 -3.10087 0.08396 0.01363 -3.08473 3.10303 -0.07521 -0.01130 3.09365 -0.00372 -3.13519 3.12573 -0.00574 3.12183 -0.06265 -0.00540 3.09331 0.24675 -2.92598 2.39685 -0.77588 -1.80402 1.30644 -3.12126 0.02665 0.00830 -3.12697 0.00013 3.13539 -3.10417 0.03108 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00002 0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00018 0.00018 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00009 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00127 0.00096 -0.00206 -0.00208 -0.00202 -0.00132 -0.00098 0.00208 0.00212 0.00204 -0.00009 -0.00010 -0.00010 -0.00002 0.00002 -0.00001 0.00004 -0.00030 -0.00026 -0.00030 -0.00027 -0.00023 -0.00027 0.00008 0.00011 0.00005 0.00009 0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00029 0.00031 0.00000 0.00027 0.00024 -0.00006 -0.00010 0.00006 0.00002 0.00004 -0.00001 0.00008 0.00004 -0.00029 -0.00031 0.00008 0.00007 -0.00010 -0.00008 -0.00007 -0.00006 0.00001 -0.00005 -0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 -0.00007 -0.00002 -0.00002 0.00001 0.00001 0.00007 0.00008 0.00009 0.00005 0.00006 0.00008 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00012 0.00013 0.00014 0.00014 0.00014 0.00015 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00004 0.00007 0.00005 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00006 0.00018 0.00016 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00005 0.00002 0.00002 -0.00007 0.00000 0.00003 0.00003 -0.00001 0.00007 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00012 0.00000 0.00001 -0.00006 -0.00002 -0.00003 0.00004 -0.00003 -0.00002 0.00126 0.00096 -0.00206 -0.00205 -0.00202 -0.00132 -0.00100 0.00208 0.00211 0.00202 -0.00013 -0.00012 -0.00017 -0.00004 0.00000 0.00000 0.00005 -0.00023 -0.00017 -0.00020 -0.00022 -0.00016 -0.00019 0.00005 0.00007 0.00004 0.00006 0.00002 0.00000 0.00003 0.00001 0.00003 -0.00026 0.00031 0.00002 0.00027 0.00026 -0.00006 -0.00008 0.00019 0.00015 0.00018 0.00014 0.00023 0.00019 -0.00030 -0.00029 0.00005 0.00006 -0.00007 -0.00008 -0.00006 -0.00007 2.67979 2.81459 2.68164 2.80916 2.73944 1.89602 2.40090 2.58884 1.92763 1.92716 2.88109 2.69720 2.67482 2.66646 2.63957 2.95972 2.10373 2.64086 2.06959 2.68440 2.06650 2.06524 2.09043 2.07996 1.83199 1.83316 1.84877 2.11283 2.07715 2.08592 2.08353 2.09449 2.10485 1.92748 2.22655 2.12909 1.94334 1.87457 1.91880 1.97218 1.90227 1.85016 1.92606 2.23269 2.12438 2.04429 2.12562 2.11245 2.12172 2.06492 2.09596 2.04195 2.11793 2.12329 1.87605 1.90070 1.90189 1.90398 1.90370 1.97500 2.16031 2.07711 2.04531 -0.13645 3.01784 0.22103 -1.83945 2.28182 0.14243 -3.00976 -0.22320 1.83516 -2.28282 -2.40613 -0.23842 1.76706 -3.00511 0.16929 0.00646 -3.10233 -2.53482 1.63686 -0.41516 0.63371 -1.47779 2.75337 -3.10082 0.08403 0.01367 -3.08467 3.10304 -0.07521 -0.01128 3.09366 -0.00368 -3.13545 3.12604 -0.00573 3.12210 -0.06239 -0.00546 3.09323 0.24694 -2.92583 2.39703 -0.77574 -1.80380 1.30662 -3.12156 0.02636 0.00835 -3.12691 0.00006 3.13530 -3.10423 0.03101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003025 0.000702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.285832e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 7 13 9 13 8 21 14 14 22 23 8 10 11 9 10 14 15 12 16 12 17 18 19 20 1.4181 1.4894 1.4191 1.4865 1.4496 1.0033 1.2705 1.37 1.0201 1.0198 1.5246 1.4273 1.4155 1.411 1.3968 1.5662 1.1132 1.3975 1.0952 1.4205 1.0935 1.0929 1.1062 1.1006 -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 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 7 9 8 14 14 22 8 8 10 1 1 9 3 3 3 6 6 14 2 2 7 6 6 7 6 6 12 9 9 11 1 1 1 2 2 19 4 4 5 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 13 21 22 23 23 10 11 11 9 10 10 6 14 15 14 15 15 7 12 12 7 16 16 12 17 17 11 18 18 2 19 20 19 20 20 5 8 8 104.9551 105.0233 105.9254 121.0573 119.0108 119.5144 119.3777 120.0045 120.5995 110.4342 127.5749 121.9867 111.3444 107.4089 109.9393 112.9956 108.9901 106.0068 110.3513 127.9265 121.7193 117.1292 121.7886 121.035 121.5657 118.3123 120.0887 116.9943 121.3487 121.656 107.483 108.9023 108.9698 109.0934 109.0756 113.161 123.7741 119.0113 117.1886 -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 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 13 13 7 7 7 13 13 9 9 9 21 21 21 22 22 23 23 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 10 10 1 1 9 9 3 3 6 6 15 15 2 2 7 7 6 6 17 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 7 7 13 13 13 9 9 13 13 13 8 8 8 14 14 14 14 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 9 10 2 19 20 7 12 1 19 20 6 14 15 4 8 4 8 3 14 15 3 14 15 7 16 7 16 12 17 12 17 2 12 2 12 6 16 6 16 4 5 4 5 4 5 11 18 11 18 9 18 9 -7.8906 172.8542 12.7816 -105.2755 130.8542 8.2363 -172.3891 -12.9075 105.026 -130.9115 -137.854 -13.6533 101.2548 -172.1775 9.6993 0.37 -177.7532 -145.2212 93.7953 -23.7754 36.3218 -84.6617 157.7675 -177.6666 4.8106 0.781 -176.7418 177.7903 -4.3093 -0.6476 177.2528 -0.2129 -179.633 179.0911 -0.329 178.8678 -3.5896 -0.3093 177.2333 14.1379 -167.646 137.3295 -44.4544 -103.3629 74.8532 -178.835 1.527 0.4757 -179.1623 0.0076 179.6444 -177.8561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85931 0.95035 0.89763 0.97333 1.14427 1.31590 0.16679 0.36016 0.45452 1.13234 0.85931 0.95059 0.89743 1.03032 1.08733 1.31600 0.23631 0.28495 0.45166 1.13228 0.85951 0.94101 0.90802 1.22173 1.10660 1.13465 0.41391 0.31517 0.40906 1.13244 0.85926 0.97067 0.83415 1.06354 1.09100 1.25816 0.28943 0.30531 0.42947 1.15912 0.83129 0.82742 0.71580 1.07500 1.06117 1.01441 0.34419 0.31489 0.25843 1.17434 0.81397 0.75507 0.36585 0.88712 0.91846 0.80270 -0.16541 -0.31214 0.19774 1.17435 0.81391 0.77440 0.29527 0.86408 0.86460 0.85005 -0.03442 0.01764 0.19251 1.17434 0.81401 0.73983 0.62829 0.87553 0.88491 0.83196 0.06385 0.22648 0.11488 1.17435 0.81395 0.77445 0.29858 0.77585 0.94683 0.85720 -0.03087 0.03240 0.19198 1.17425 0.81407 0.74173 0.54090 0.90000 0.94184 0.82507 0.12914 0.21299 0.25940 1.17433 0.81408 0.74781 0.54442 0.91708 0.92731 0.78816 0.15537 0.08007 0.23141 1.17429 0.81413 0.74724 0.52902 0.90494 0.94460 0.80092 0.03426 0.15099 0.23623 1.17458 0.81396 0.77936 0.60995 0.83442 0.65112 1.02611 0.06036 0.05382 0.21416 1.17454 0.81408 0.79482 0.23561 0.81184 0.80115 0.87837 0.11084 0.07354 0.12982 0.50787 0.23137 0.51639 0.22989 0.51385 0.24373 0.51313 0.22972 0.51664 0.24238 0.51689 0.24359 0.47037 0.16673 0.49925 0.17526 0.49274 0.17482 2.9487 -2.2919 2.5901 4.5449 -84.5359 -74.1691 -81.7816 3.0549 -3.2838 -5.2790 -4.3737 5.9931 -1.6194 3.0549 -3.2838 -5.2790 114.2236 17.8167 26.2156 -21.4115 -21.3857 11.5766 6.5227 -11.0358 -3.0993 13.7085 -2939.9017 -527.1510 -363.5261 -115.7713 12.0711 -43.3508 56.0354 -94.0074 53.0005 -610.5240 -528.0538 -143.0799 -27.5844 -16.3355 7.1643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:11,12,10,13,6,9,7,8,14,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,12.1/rA:23OOOO1NC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s3s6;s2s7;s6s7;s6;s9s11;s1s2;s4s5s8;s8;s10;s11;s12;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399667 0.000000 6.144394 6.447528 0.000000 7.062533 7.543804 2.647853 0.000000 5.377357 6.215191 3.686004 2.329421 0.000000 3.770082 4.200322 2.456567 3.635192 2.963921 0.000000 1.418084 2.323272 4.812090 5.832712 4.394809 2.409649 0.000000 5.068766 5.722887 1.449624 2.448948 2.508103 1.524618 3.810385 0.000000 2.323620 1.419080 5.038589 6.176862 5.003339 2.796076 1.411043 4.320064 0.000000 2.525420 3.649549 3.701947 4.667039 3.362286 1.427296 1.396797 2.548853 2.455644 0.000000 4.188826 3.765972 2.876907 4.174257 3.817182 1.415459 2.784910 2.546824 2.402699 2.469307 0.000000 3.648618 2.530729 4.267812 5.496181 4.796072 2.475181 2.453052 3.864822 1.397476 2.885703 1.420526 0.000000 1.489432 1.486504 7.013555 8.071587 6.491493 4.656978 2.306403 6.105605 2.305880 3.674553 4.647937 3.675210 0.000000 5.820680 6.463332 2.431665 1.270514 1.369957 2.577437 4.634959 1.566212 5.111305 3.451027 3.367844 4.624408 6.882783 0.000000 5.088368 6.155535 2.107465 3.020950 2.862578 2.160644 4.016480 1.113246 4.814441 2.636589 3.425176 4.617800 6.287790 2.157296 0.000000 2.832986 4.496512 4.049533 4.821731 3.396298 2.209861 2.174356 2.782294 3.448858 1.095183 3.469846 3.980040 4.210965 3.594256 2.429798 0.000000 5.281592 4.693030 2.540772 3.880250 4.117004 2.160464 3.877577 2.721440 3.402452 3.446445 1.093546 2.184333 5.686020 3.394222 3.740395 4.358333 0.000000 4.499273 2.844500 4.931116 6.153041 5.645552 3.470480 3.447442 4.746171 2.176336 3.978517 2.200410 1.092879 4.218417 5.422916 5.581080 5.072649 2.542544 0.000000 2.123606 2.123502 7.403159 8.741881 7.297109 5.188186 2.937451 6.608160 2.936967 4.212964 5.177477 4.212134 1.106235 7.563403 6.707009 4.676726 6.181365 4.689977 0.000000 2.120284 2.119082 7.886508 8.694752 6.933616 5.467152 3.118365 6.890867 3.119272 4.446924 5.460614 4.451207 1.100639 7.496885 7.078256 4.903095 6.490538 4.910907 1.841993 0.000000 6.933776 7.218845 1.003322 1.994133 3.638989 3.190098 5.597009 1.976416 5.804069 4.453122 3.545614 4.960438 7.827316 2.274539 2.617130 4.743825 3.040152 5.552918 8.288047 8.645262 0.000000 4.428013 5.423127 4.025867 3.237355 1.020055 2.641656 3.560833 2.669490 4.295633 2.648517 3.577796 4.339070 5.575092 2.087858 2.920525 2.673940 4.135873 5.264954 6.402989 5.977516 4.212708 0.000000 6.166282 6.962763 4.490601 2.576092 1.019810 3.948102 5.265712 3.446252 5.821464 4.324563 4.673489 5.595964 7.249077 2.066859 3.783559 4.322772 4.881200 6.368531 8.117011 7.586077 4.265770 1.762236 0.000000 1.6798820 0.3646766 0.3368655 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4821 LenP2D= 16783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.35D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.867779348577 -702.820121366287 0.047657982290 -703.044067795683 -0.223946429395 -703.049234250666 -0.005166454984 -703.115349308037 -0.066115057371 -703.117694601464 -0.002345293427 -703.118215839828 -0.000521238364 -703.118261527060 -0.000045687231 -703.118269518955 -0.000007991895 -703.118297195985 -0.000027677030 -703.118297259848 -0.000000063863 -703.118297387273 -0.000000127425 -703.118297472919 -0.000000085646 -703.118297481659 -0.000000008740 -703.118297481895 -0.000000000236 -703.118297481933 -0.000000000038 -703.118297481928 0.000000000005 -703.118297482 17 7.006303234601e+02 -3.400226527716e+03 1.119259529200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16008851e+00 -9.01705294e-01 1.01902017e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005231864 -0.015993060 0.002282189 0.012591871 0.012066843 0.001555895 -0.012179550 0.017333714 -0.016896609 -0.045282577 0.050076511 0.008115373 0.001833262 0.005096476 -0.004747377 -0.000805323 -0.016411494 -0.000650603 0.003071242 0.019721543 -0.000181942 -0.002270872 -0.007965488 -0.007120695 -0.007643095 -0.019049209 0.000379930 -0.005592572 0.003912024 -0.000469685 -0.004032406 0.013369678 -0.000609772 -0.006172556 0.006492166 -0.001561143 0.006586498 -0.001245282 0.001257929 0.033084866 -0.051975160 0.002538300 0.004095179 0.002520847 0.011390773 -0.001158676 -0.006700426 -0.000848085 -0.000803069 -0.000380484 -0.001057376 0.001641513 0.003422148 0.000068827 0.007144673 -0.001661784 0.002552250 0.007593476 -0.001855705 0.000675187 -0.000193405 -0.006022829 0.002634381 0.010207373 -0.007795745 -0.005417328 -0.006947716 0.003044716 0.006109582 0.051975160 0.013219996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.131667140334 -703.131686451536 -0.000019311202 -703.131686501011 -0.000000049475 -703.131686608121 -0.000000107109 -703.131686682465 -0.000000074345 -703.131686694381 -0.000000011915 -703.131686694697 -0.000000000316 -703.131686694765 -0.000000000068 -703.131686694774 -0.000000000009 -703.131686695 9 6.999737848254e+02 -3.379880161767e+03 1.109477030959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 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 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 -18.821326 -18.819746 -18.759946 -18.754459 -14.042789 -10.026692 -10.023459 -9.981900 -9.979416 -9.973155 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0.815278 0.826216 0.834241 0.852763 0.872641 0.919984 0.937960 0.943136 0.960310 0.967745 0.979646 1.011501 1.032788 1.052978 1.071622 1.074988 1.117104 1.147048 1.164165 1.201332 1.268913 1.302181 1.375236 1.430794 1.626452 1.719535 1.747150 1.766463 22.257505 22.420251 22.450297 22.516141 22.553451 22.599158 22.626816 22.697650 22.764069 31.437837 41.505573 41.520234 41.533631 41.556027 29.116448 29.116406 29.117912 29.117811 22.045596 15.959633 15.958039 15.953985 15.954037 15.958124 15.955262 15.954175 15.955069 15.955029 2.305384 2.421946 2.815157 2.601177 2.124876 1.588323 1.736168 1.693190 1.739988 1.840689 1.582588 1.798173 1.811270 1.397693 1.709798 1.435611 1.344506 1.433520 1.609932 1.478511 1.283344 1.918735 1.594018 1.861167 1.354120 1.765813 1.692628 2.271979 1.761422 2.201900 1.606564 2.126398 1.998881 1.884981 1.930585 2.178607 1.969726 1.619946 1.715005 2.079416 2.145210 2.379482 1.471422 2.061520 1.902400 1.496285 1.378511 1.491437 1.460725 1.582681 1.487986 1.727795 1.943512 1.662975 1.663519 2.309430 1.613156 1.517751 1.591739 1.087321 1.695035 1.809724 1.764213 1.293263 1.850313 1.573685 1.670188 1.465662 1.689731 1.772646 1.950060 2.146823 1.787688 1.551056 2.082111 1.652468 2.088861 2.192986 1.807468 1.698760 1.758242 2.629893 1.994473 2.395595 2.866579 2.216892 1.909012 1.923050 2.139642 2.239866 2.840489 3.008813 2.262168 2.574778 2.108543 2.583203 2.575570 2.443417 2.459611 2.547498 2.728465 2.872346 2.570522 2.649549 2.816231 2.679838 2.937730 2.936892 2.779362 2.989459 3.023850 2.858712 2.741131 2.728070 2.935388 2.854208 2.681183 2.919073 2.900886 2.976026 2.720031 2.646305 2.868773 3.174458 3.115666 2.915258 5.036426 5.294163 5.524852 5.066387 57.408590 57.403179 57.391258 57.407566 57.406006 57.399407 57.390573 57.398390 57.384461 80.073414 105.849089 105.844975 105.838898 105.843978 6.999737848254D+02 PT2198.800S 2018-03-25T15:26:51.000+02:00 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 O O O O N C C 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.82133 -18.81975 -18.75995 -18.75446 -14.04279 -10.02669 -10.02346 -9.98190 -9.97942 -9.97315 -9.93024 -9.92846 -9.92518 -9.91501 -1.03821 -0.97574 -0.95461 -0.92460 -0.85196 -0.79978 -0.72079 -0.69942 -0.65904 -0.61929 -0.57703 -0.57163 -0.54408 -0.51824 -0.47880 -0.47642 -0.47392 -0.46462 -0.45192 -0.43243 -0.41328 -0.40035 -0.38324 -0.37131 -0.36581 -0.35337 -0.34123 -0.33366 -0.32192 -0.31765 -0.29211 -0.28379 -0.25257 -0.24135 -0.23126 -0.21886 -0.19177 -0.05669 -0.04337 -0.03876 0.01781 0.04184 0.04587 0.06222 0.06470 0.09243 0.09454 0.09735 0.10954 0.12536 0.14540 0.14899 0.16355 0.17005 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13242 0.85925 0.95430 0.91026 0.95529 1.13072 1.31808 0.17727 0.36682 0.46396 1.13242 0.85925 0.95445 0.91029 1.01360 1.07676 1.31390 0.24557 0.29296 0.46144 1.13234 0.85945 0.94343 0.92403 1.06541 1.20029 1.17667 0.28907 0.43077 0.44177 1.13253 0.85920 0.97265 0.86154 1.04406 1.05812 1.27254 0.24433 0.37774 0.46147 1.15911 0.83129 0.82630 0.71916 1.01335 1.14041 0.99305 0.22930 0.46725 0.21783 1.17437 0.81403 0.75226 0.39774 0.88108 0.91302 0.79709 -0.16393 -0.29444 0.21535 1.17438 0.81395 0.77186 0.31305 0.85523 0.85736 0.84978 -0.02488 -0.00819 0.19143 1.17437 0.81401 0.73710 0.63712 0.87091 0.88281 0.82175 0.05590 0.19271 0.10748 1.17439 0.81396 0.77176 0.32906 0.77108 0.94637 0.84428 -0.02447 0.01525 0.19361 1.17429 0.81409 0.74003 0.56697 0.89000 0.94132 0.81597 0.13415 0.23420 0.26358 1.17437 0.81406 0.74970 0.56604 0.91505 0.92559 0.77342 0.13381 0.10004 0.21792 1.17433 0.81414 0.74819 0.54491 0.89820 0.93987 0.79275 0.02799 0.14397 0.23576 1.17462 0.81398 0.77739 0.62082 0.82056 0.64470 1.02603 0.05847 0.05300 0.21417 1.17460 0.81413 0.79497 0.25169 0.85323 0.73837 0.86974 0.06629 0.14245 0.11791 0.51190 0.24818 0.51070 0.21688 0.51007 0.21724 0.51042 0.23594 0.51391 0.25012 0.51458 0.24343 0.46635 0.16745 0.48660 0.15853 0.48651 0.17591 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 O O O O N C C C C C C C C C H H H H H H H H H -0.268359 -0.260632 -0.463224 -0.284181 -0.597049 0.513415 0.206029 -0.294162 0.164709 -0.574580 -0.370008 -0.320116 -0.203756 0.176610 0.239925 0.272427 0.272692 0.253643 0.235970 0.241997 0.366204 0.354868 0.337578 0.00000 1.22422145e+00 -7.99191026e-01 1.09798178e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1117 -2.0313 2.7908 4.6473 -85.4971 -77.3460 -80.7620 2.0026 -4.8424 -2.5835 -4.2954 3.8557 0.4397 2.0026 -4.8424 -2.5835 138.9609 28.1578 26.6268 -14.0650 -17.4755 3.6926 -0.3191 -10.2890 -3.2685 4.2608 -3167.6224 -508.2316 -363.7538 -136.8732 -8.7110 -28.5166 58.4788 -143.4962 36.0650 -636.2838 -531.2898 -148.5820 -21.7318 -31.3879 5.7331 0 -703.1316867 6.849E-9 8.667E-6 -3.1935113,2.8665857,0.3269256,1.4888724,-3.6002037,-1.9207835 C01[X(C9H9N1O4)] 1.2242214 -0.799191 1.0979818 @ 0.000025963 -0.000000233 -0.000000831 0.000004756 0.000016207 -0.000010506 -0.000004417 0.000002853 -0.000005496 0.000010235 0.000001221 -0.000009030 -0.000000725 0.000008300 -0.000001875 -0.000005199 -0.000000625 -0.000002213 -0.000018687 0.000010658 0.000001897 0.000022111 -0.000013380 0.000006414 0.000006515 -0.000008186 0.000003347 -0.000001107 -0.000005009 0.000002644 0.000007437 0.000000919 -0.000000770 -0.000004849 -0.000001754 -0.000007352 -0.000012478 -0.000033769 0.000010487 -0.000014392 0.000012516 0.000007104 -0.000002797 -0.000001288 0.000003127 -0.000000957 -0.000000499 0.000006759 0.000000945 -0.000002627 -0.000007162 0.000002543 -0.000002037 -0.000008062 -0.000003449 -0.000002084 0.000003056 -0.000001446 0.000001285 0.000006245 -0.000007781 0.000002945 -0.000002172 -0.000002125 0.000005212 0.000003242 -0.000000096 0.000009374 0.000001145 186.10059999999993 AuxInfo=1/0/N:11,12,10,13,6,9,7,8,14,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,12.1/rA:23OOOO1NC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s3s6;s2s7;s6s7;s6;s9s11;s1s2;s4s5s8;s8;s10;s11;s12;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000278287 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:11,12,10,13,6,9,7,8,14,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,12.1/rA:23OOOO1NC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s3s6;s2s7;s6s7;s6;s9s11;s1s2;s4s5s8;s8;s10;s11;s12;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28593.inp" -scrdir="/scratch/" chk=000278287-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000159 0.000040 0.032192 0.012505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.370487e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.2976747152 158 372 158 51 51 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 23 23 23 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 0 186.10059999999993 AuxInfo=1/0/N:11,12,10,13,6,9,7,8,14,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,12.1/rA:23OOOO1NC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s3s6;s2s7;s6s7;s6;s9s11;s1s2;s4s5s8;s8;s10;s11;s12;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399667 0.000000 6.144394 6.447527 0.000000 7.062533 7.543803 2.647853 0.000000 5.377357 6.215191 3.686003 2.329420 0.000000 3.770082 4.200322 2.456567 3.635192 2.963921 0.000000 1.418084 2.323272 4.812089 5.832712 4.394809 2.409649 0.000000 5.068767 5.722888 1.449623 2.448948 2.508103 1.524619 3.810386 0.000000 2.323620 1.419080 5.038589 6.176863 5.003339 2.796076 1.411043 4.320065 0.000000 2.525421 3.649549 3.701947 4.667039 3.362285 1.427295 1.396796 2.548854 2.455644 0.000000 4.188826 3.765971 2.876907 4.174257 3.817181 1.415458 2.784910 2.546825 2.402699 2.469307 0.000000 3.648618 2.530729 4.267812 5.496181 4.796071 2.475181 2.453052 3.864822 1.397476 2.885702 1.420526 0.000000 1.489432 1.486505 7.013555 8.071587 6.491493 4.656978 2.306403 6.105606 2.305880 3.674553 4.647937 3.675210 0.000000 5.820681 6.463332 2.431664 1.270513 1.369957 2.577437 4.634960 1.566212 5.111305 3.451027 3.367844 4.624408 6.882784 0.000000 5.088369 6.155535 2.107464 3.020950 2.862578 2.160644 4.016481 1.113245 4.814442 2.636589 3.425176 4.617800 6.287790 2.157295 0.000000 2.832987 4.496513 4.049533 4.821731 3.396298 2.209861 2.174356 2.782294 3.448859 1.095183 3.469846 3.980040 4.210965 3.594256 2.429798 0.000000 5.281593 4.693029 2.540772 3.880250 4.117003 2.160465 3.877577 2.721441 3.402453 3.446445 1.093547 2.184333 5.686021 3.394223 3.740395 4.358333 0.000000 4.499273 2.844499 4.931116 6.153041 5.645552 3.470481 3.447443 4.746172 2.176336 3.978518 2.200410 1.092880 4.218418 5.422917 5.581081 5.072650 2.542545 0.000000 2.123606 2.123503 7.403159 8.741881 7.297109 5.188186 2.937451 6.608161 2.936967 4.212964 5.177477 4.212134 1.106235 7.563404 6.707009 4.676726 6.181366 4.689978 0.000000 2.120284 2.119083 7.886508 8.694752 6.933616 5.467152 3.118365 6.890868 3.119272 4.446924 5.460614 4.451208 1.100639 7.496886 7.078257 4.903095 6.490539 4.910908 1.841993 0.000000 6.933777 7.218844 1.003322 1.994134 3.638989 3.190098 5.597009 1.976415 5.804070 4.453122 3.545614 4.960438 7.827316 2.274538 2.617130 4.743825 3.040152 5.552919 8.288047 8.645262 0.000000 4.428013 5.423128 4.025866 3.237355 1.020055 2.641656 3.560834 2.669491 4.295634 2.648517 3.577796 4.339070 5.575093 2.087859 2.920525 2.673940 4.135874 5.264955 6.402990 5.977517 4.212708 0.000000 6.166282 6.962763 4.490601 2.576092 1.019810 3.948102 5.265712 3.446252 5.821465 4.324563 4.673489 5.595964 7.249077 2.066860 3.783558 4.322772 4.881201 6.368531 8.117011 7.586077 4.265770 1.762236 0.000000 C9H9NO4 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 0 186.10059999999993 AuxInfo=1/0/N:11,12,10,13,6,9,7,8,14,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,12.1/rA:23OOOO1NC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s3s6;s2s7;s6s7;s6;s9s11;s1s2;s4s5s8;s8;s10;s11;s12;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6798823 0.3646766 0.3368655 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= 5253 NPrTT= 27349 LenC2= 4821 LenP2D= 16783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.35D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.894120573556 -702.807537914238 0.086582659318 -703.045494153833 -0.237956239595 -703.039224784785 0.006269369048 -703.111708692696 -0.072483907911 -703.131099416844 -0.019390724148 -703.131651222809 -0.000551805965 -703.131761783409 -0.000110560600 -703.131778003982 -0.000016220573 -703.131721668487 0.000056335494 -703.131721393474 0.000000275013 -703.131721951821 -0.000000558347 -703.131722001414 -0.000000049593 -703.131722027414 -0.000000026000 -703.131722030959 -0.000000003545 -703.131722031014 -0.000000000055 -703.131722031050 -0.000000000036 -703.131722031031 0.000000000019 -703.131722031 18 6.999735818168e+02 -3.379879855739e+03 1.109476877176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 3.33D+02 1.10D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 1.25D+02 1.71D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 7.13D-01 1.20D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 7.99D-04 3.19D-03. 57 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.16D-07 2.94D-05. 8 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.46D-11 4.19D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.69D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.013 11.004 102.892 2.627 -8.787 74.685 305.915 38.486 211.686 13.272 -37.927 131.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT907.600S 2018-03-25T15:30:43.000+02:00 -18.82133 -18.81976 -18.75996 -18.75445 -14.04280 -10.02670 -10.02348 -9.98190 -9.97941 -9.97316 -9.93023 -9.92846 -9.92518 -9.91501 -1.03822 -0.97574 -0.95461 -0.92460 -0.85196 -0.79978 -0.72079 -0.69942 -0.65904 -0.61930 -0.57702 -0.57163 -0.54409 -0.51825 -0.47880 -0.47642 -0.47392 -0.46462 -0.45192 -0.43243 -0.41328 -0.40035 -0.38325 -0.37131 -0.36581 -0.35337 -0.34123 -0.33366 -0.32192 -0.31765 -0.29211 -0.28379 -0.25258 -0.24136 -0.23126 -0.21885 -0.19176 -0.05668 -0.04336 -0.03876 0.01781 0.04183 0.04587 0.06221 0.06469 0.09243 0.09454 0.09734 0.10954 0.12536 0.14541 0.14899 0.16355 0.17005 0.17522 0.17990 0.19200 0.20139 0.22089 0.22565 0.23739 0.24652 0.25334 0.26872 0.27522 0.28756 0.30266 0.31758 0.32691 0.33456 0.34930 0.35773 0.37105 0.37183 0.37581 0.39180 0.39969 0.40507 0.41111 0.41961 0.43064 0.44037 0.46188 0.47680 0.48610 0.50123 0.51534 0.52149 0.54916 0.56423 0.59800 0.61022 0.62118 0.63075 0.68357 0.70173 0.73941 0.74849 0.75378 0.78217 0.79952 0.80266 0.81527 0.82621 0.83424 0.85274 0.87263 0.91999 0.93796 0.94314 0.96029 0.96774 0.97964 1.01150 1.03279 1.05302 1.07163 1.07495 1.11706 1.14700 1.16414 1.20132 1.26889 1.30215 1.37519 1.43081 1.62641 1.71954 1.74712 1.76647 22.25750 22.42024 22.45029 22.51614 22.55345 22.59915 22.62682 22.69765 22.76407 31.43783 41.50557 41.52022 41.53362 41.55603 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 O O O O N C C C C C C C C C H H H H H H H H H -0.268339 -0.260631 -0.463155 -0.284108 -0.597034 0.513568 0.205971 -0.294451 0.164768 -0.574550 -0.370073 -0.320134 -0.203749 0.176522 0.239973 0.272410 0.272733 0.253624 0.235992 0.241984 0.366212 0.354882 0.337585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.268339 -0.260631 -0.096943 -0.284108 0.095433 0.513568 0.205971 -0.054479 0.164768 -0.302140 -0.097340 -0.066511 0.274227 0.176522 0.00000 -1.25607733e+00 -1.23696547e+00 -4.85007500e-01 1.67013319e+02 1.10039340e+01 1.02892445e+02 2.62657160e+00 -8.78666601e+00 7.46849720e+01 -7.0816 -1.4625 -0.0011 -0.0006 -0.0003 13.8524 40.1551 54.1543 67.1562 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 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 39.3080 54.1459 67.1416 92.2619 169.1038 181.9866 230.9423 290.5965 306.4324 353.1772 389.0469 419.1356 452.9413 495.6878 529.2645 560.3508 580.5545 602.9289 617.1163 638.2186 672.7229 683.5067 722.1619 774.4250 784.8342 812.1740 836.4931 851.7004 883.3615 908.1224 951.1949 972.8210 1039.5322 1055.7900 1071.0314 1072.8015 1126.5751 1130.5095 1168.7784 1198.5721 1246.3171 1261.5582 1292.7569 1338.6936 1362.8829 1384.7957 1404.5215 1439.5675 1473.0626 1485.7158 1588.2083 1607.8593 1628.8562 1646.7361 2928.6210 3002.5313 3110.5666 3148.0426 3165.1889 3184.9344 3365.0669 3507.7425 3657.1910 6.0009 6.2513 4.4015 2.8120 6.9702 6.5053 6.3824 7.4210 5.3461 5.7170 5.3094 3.0923 3.1457 2.8006 1.4568 2.5806 1.2461 4.5538 3.6865 1.9514 4.7042 5.6787 4.6281 6.7107 4.5725 1.8401 7.9665 1.8332 1.9303 3.6255 1.3584 5.8267 4.4478 3.1077 1.4933 2.2379 1.0961 1.2888 1.7944 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