Gaussian 09 GINC-KIMIK2023 CBGUSER 000144047 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:11,5,9,10,6,7,3,8,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26NC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s1s3;s4s6;s4s7;s5;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17339.inp" -scrdir="/scratch/" chk=000144047.chk nprocshared=4 mem=7GB #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 000144047 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 8 25 26 3 6 7 8 12 13 5 9 10 11 14 15 9 16 10 17 18 19 20 21 22 23 24 1.459 1.0192 1.0191 1.4912 1.3948 1.3948 1.5354 1.0983 1.0983 1.4912 1.3949 1.3949 1.5265 1.0973 1.0973 1.3949 1.0868 1.3949 1.0868 1.0964 1.096 1.0869 1.0868 1.0952 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 8 25 3 3 6 2 2 2 8 8 12 5 5 9 4 4 4 11 11 14 2 2 9 2 2 10 1 1 1 3 3 18 4 4 6 4 4 7 5 5 5 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 25 26 26 6 7 7 8 12 13 12 13 13 9 10 10 11 14 15 14 15 15 9 16 16 10 17 17 3 18 19 18 19 19 6 20 20 7 21 21 22 23 24 23 24 24 109.6062 109.3657 106.3095 120.0013 119.9978 120.0009 112.1131 109.6483 109.5779 109.9488 109.8812 105.4561 120.005 120.0001 119.9949 112.37 109.9524 109.9529 109.3606 109.3568 105.6231 119.9956 120.7153 119.2889 120.0035 120.7055 119.2909 111.5748 109.109 108.6911 110.1466 110.0963 107.1044 120.0065 120.7045 119.2889 119.9986 120.7071 119.2941 111.1986 110.1885 111.1946 108.1219 107.908 108.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 25 25 25 26 26 26 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 2 12 12 12 13 13 13 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 14 14 14 15 15 15 2 2 16 16 2 2 17 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 3 18 19 3 18 19 8 12 13 8 12 13 9 16 9 16 10 17 10 17 1 18 19 1 18 19 1 18 19 11 14 15 11 14 15 6 20 6 20 7 21 7 21 22 23 24 22 23 24 22 23 24 4 20 4 20 4 21 4 21 -60.2438 61.6918 178.1667 -176.4235 -54.4878 61.987 89.9644 -147.6164 -32.3189 -90.0013 32.4178 147.7154 -179.9803 -0.1249 -0.0146 179.8408 179.9803 0.1252 0.0146 -179.8405 -178.883 59.7821 -58.1108 58.8688 -62.4662 179.6409 -56.7724 -178.1074 63.9997 -89.9721 32.0867 147.9736 89.998 -147.9432 -32.0563 179.9752 0.1218 0.0051 -179.8483 -179.9752 -0.1216 -0.0051 179.8485 -60.1327 179.9953 60.1407 177.4731 57.6012 -62.2535 62.2594 -57.6126 -177.4672 0.0048 179.8602 -179.8527 0.0028 -0.0048 -179.8604 179.8524 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4372 LenP2D= 15126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.82D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00212 0.00304 0.00415 0.00520 0.01483 0.01642 0.01720 0.02123 0.02156 0.02156 0.02157 0.02158 0.02164 0.02173 0.04222 0.04228 0.04592 0.05482 0.05549 0.05552 0.05591 0.05607 0.08965 0.09305 0.09446 0.12713 0.12843 0.12912 0.15759 0.15905 0.15995 0.15999 0.15999 0.16001 0.16011 0.16083 0.16186 0.21621 0.21771 0.22004 0.22370 0.22955 0.23987 0.24804 0.24947 0.28271 0.29670 0.32833 0.33360 0.33868 0.33892 0.33979 0.33987 0.34155 0.34208 0.34249 0.34284 0.34419 0.35148 0.35182 0.35190 0.35193 0.36477 0.42099 0.42740 0.44130 0.44542 0.46161 0.46391 0.46498 0.47588 RFO step: Lambda=-8.01393739D-09. 1 2 3 0.00235408 0.00000373 0.00000000 0.00000259 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.78753 1.93705 1.93503 2.87293 2.68051 2.68134 2.93462 2.09620 2.08818 2.87762 2.68066 2.68069 2.93453 2.09218 2.09200 2.66906 2.07383 2.66873 2.07443 2.11151 2.09063 2.07428 2.07429 2.08844 2.08969 2.08849 1.99120 2.00291 1.95535 2.11220 2.11373 2.05671 1.95756 1.92282 1.94161 1.89194 1.87783 1.86897 2.11259 2.11325 2.05694 1.96082 1.91790 1.91741 1.90058 1.90141 1.86301 2.11312 2.08046 2.08956 2.11330 2.08220 2.08760 1.92791 1.99492 1.88877 1.89055 1.89732 1.86131 2.11325 2.08199 2.08790 2.11303 2.08146 2.08867 1.93433 1.93750 1.93432 1.88898 1.87817 1.88856 -1.08912 1.04806 3.11893 2.90417 -1.24183 0.82904 1.65700 -2.51707 -0.44722 -1.44841 0.66071 2.73056 -3.10458 0.04704 0.00197 -3.12959 3.10404 -0.05138 -0.00248 3.12528 -3.11333 0.97266 -1.04341 1.04300 -1.15419 3.11293 -0.97258 3.11341 1.09735 -1.52957 0.58931 2.63403 1.58055 -2.58376 -0.53904 3.10625 -0.04442 -0.00486 3.12767 -3.10674 0.04329 0.00435 -3.12880 -1.04074 -3.14054 1.04339 3.11369 1.01389 -1.08537 1.08797 -1.01183 -3.11109 0.00174 -3.13075 3.13326 0.00076 -0.00071 3.13241 -3.12843 0.00469 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00003 -0.00005 0.00009 -0.00002 0.00001 -0.00006 0.00004 0.00000 0.00005 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00018 0.00019 0.00014 0.00007 -0.00006 0.00000 0.00006 -0.00004 -0.00013 0.00004 0.00015 -0.00008 -0.00001 0.00002 -0.00001 0.00011 -0.00003 -0.00005 0.00000 0.00003 -0.00006 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00008 -0.00004 0.00009 -0.00009 0.00005 -0.00008 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00004 0.00003 0.00004 -0.00003 -0.00003 -0.00004 0.00114 0.00105 0.00098 0.00057 0.00048 0.00042 0.00257 0.00263 0.00242 0.00232 0.00238 0.00218 -0.00032 -0.00033 -0.00009 -0.00010 0.00029 0.00025 0.00006 0.00001 -0.00033 -0.00027 -0.00015 -0.00035 -0.00028 -0.00016 -0.00035 -0.00028 -0.00017 0.00082 0.00086 0.00074 0.00086 0.00091 0.00078 0.00005 0.00013 0.00001 0.00009 -0.00008 -0.00012 -0.00004 -0.00008 0.00004 0.00003 0.00005 0.00001 0.00000 0.00002 0.00007 0.00006 0.00007 0.00006 -0.00002 0.00007 -0.00001 0.00001 0.00005 0.00005 0.00009 0.00005 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00007 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00006 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00008 -0.00005 0.00007 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00009 0.00008 -0.00004 0.00008 0.00006 0.00033 0.00029 0.00029 0.00048 0.00044 0.00044 0.00017 0.00012 0.00002 -0.00003 -0.00014 -0.00008 0.00001 0.00007 0.00006 -0.00005 -0.00005 0.00013 0.00001 0.00002 0.00011 -0.00001 0.00000 0.00173 0.00173 0.00175 0.00174 0.00174 0.00176 0.00008 -0.00003 0.00006 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00010 -0.00010 -0.00009 -0.00006 0.00005 -0.00001 0.00010 0.00000 -0.00001 -0.00006 -0.00007 -0.00014 -0.00005 -0.00005 0.00007 -0.00001 0.00000 -0.00013 0.00003 0.00001 0.00004 0.00000 -0.00001 -0.00008 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00006 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00015 0.00018 0.00017 0.00006 -0.00008 0.00002 0.00009 -0.00010 -0.00011 0.00002 0.00016 -0.00006 -0.00005 0.00004 0.00001 0.00006 -0.00002 -0.00008 0.00001 0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00003 0.00004 -0.00002 0.00001 -0.00010 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00005 -0.00002 -0.00003 -0.00005 0.00112 0.00114 0.00106 0.00053 0.00056 0.00048 0.00290 0.00292 0.00271 0.00281 0.00283 0.00262 -0.00015 -0.00022 -0.00007 -0.00013 0.00015 0.00017 0.00006 0.00008 -0.00027 -0.00032 -0.00020 -0.00022 -0.00027 -0.00015 -0.00024 -0.00029 -0.00017 0.00255 0.00259 0.00249 0.00260 0.00265 0.00255 0.00013 0.00011 0.00007 0.00005 -0.00013 -0.00016 -0.00008 -0.00010 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00006 0.00008 0.00001 0.00004 -0.00001 0.00002 2.78739 1.93700 1.93498 2.87300 2.68050 2.68134 2.93449 2.09624 2.08819 2.87766 2.68066 2.68068 2.93445 2.09220 2.09200 2.66908 2.07382 2.66874 2.07443 2.11156 2.09065 2.07428 2.07429 2.08845 2.08970 2.08850 1.99135 2.00309 1.95553 2.11226 2.11365 2.05673 1.95765 1.92272 1.94149 1.89196 1.87799 1.86891 2.11254 2.11329 2.05695 1.96088 1.91788 1.91733 1.90060 1.90146 1.86298 2.11311 2.08048 2.08955 2.11329 2.08223 2.08758 1.92794 1.99496 1.88880 1.89053 1.89733 1.86121 2.11325 2.08202 2.08788 2.11303 2.08146 2.08867 1.93435 1.93752 1.93437 1.88896 1.87814 1.88850 -1.08800 1.04920 3.12000 2.90471 -1.24127 0.82952 1.65989 -2.51416 -0.44451 -1.44560 0.66353 2.73318 -3.10473 0.04682 0.00190 -3.12973 3.10419 -0.05121 -0.00242 3.12537 -3.11360 0.97234 -1.04360 1.04279 -1.15446 3.11278 -0.97282 3.11312 1.09718 -1.52702 0.59190 2.63652 1.58315 -2.58111 -0.53649 3.10637 -0.04431 -0.00479 3.12772 -3.10687 0.04313 0.00427 -3.12891 -1.04075 -3.14055 1.04339 3.11366 1.01385 -1.08539 1.08794 -1.01186 -3.11110 0.00174 -3.13073 3.13332 0.00085 -0.00070 3.13244 -3.12844 0.00470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.007448 0.002354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.074258e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 8 25 26 3 6 7 8 12 13 5 9 10 11 14 15 9 16 10 17 18 19 20 21 22 23 24 1.4751 1.025 1.024 1.5203 1.4185 1.4189 1.5529 1.1093 1.105 1.5228 1.4185 1.4186 1.5529 1.1071 1.107 1.4124 1.0974 1.4122 1.0977 1.1174 1.1063 1.0977 1.0977 1.1052 1.1058 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 8 8 25 3 3 6 2 2 2 8 8 12 5 5 9 4 4 4 11 11 14 2 2 9 2 2 10 1 1 1 3 3 18 4 4 6 4 4 7 5 5 5 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 25 26 26 6 7 7 8 12 13 12 13 13 9 10 10 11 14 15 14 15 15 9 16 16 10 17 17 3 18 19 18 19 19 6 20 20 7 21 21 22 23 24 23 24 24 114.0874 114.7584 112.0335 121.0202 121.1077 117.841 112.1599 110.1694 111.2458 108.4001 107.5916 107.084 121.0423 121.0802 117.8539 112.3468 109.8875 109.8593 108.8955 108.9429 106.7428 121.0731 119.2017 119.7227 121.0832 119.3015 119.6106 110.4612 114.3007 108.2183 108.3203 108.7084 106.6453 121.0806 119.2894 119.628 121.0675 119.2586 119.6721 110.829 111.0105 110.8285 108.2305 107.6112 108.2063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 25 25 25 26 26 26 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 2 12 12 12 13 13 13 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 14 14 14 15 15 15 2 2 16 16 2 2 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 3 18 19 3 18 19 8 12 13 8 12 13 9 16 9 16 10 17 10 17 1 18 19 1 18 19 1 18 19 11 14 15 11 14 15 6 20 6 20 7 21 7 21 22 23 24 22 23 24 22 23 24 4 20 4 20 4 21 4 -62.4022 60.0492 178.7017 166.3969 -71.1517 47.5007 94.9389 -144.2177 -25.6236 -82.9877 37.8557 156.4498 -177.8794 2.695 0.1131 -179.3125 177.8483 -2.944 -0.1423 179.0655 -178.3806 55.7293 -59.7828 59.7598 -66.1303 178.3576 -55.7245 178.3855 62.8733 -87.6377 33.7652 150.9187 90.5588 -148.0383 -30.8847 177.9747 -2.5448 -0.2783 179.2021 -178.0033 2.4804 0.249 -179.2673 -59.63 -179.9396 59.7816 178.4014 58.0917 -62.1871 62.3361 -57.9736 -178.2524 0.0998 -179.3789 179.5224 0.0438 -0.0406 179.4738 -179.2459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,5,9,10,6,7,3,8,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26NC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s1s3;s4s6;s4s7;s5;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.798905 0.000000 2.476604 1.491248 0.000000 6.472716 2.789780 4.281027 0.000000 7.934680 4.281006 5.772253 1.491226 0.000000 4.607845 1.394830 2.499898 2.416077 3.781764 0.000000 4.621870 1.394828 2.499851 2.415985 3.781666 2.415925 0.000000 1.458962 2.511018 1.535427 5.062695 6.507193 3.336912 3.337195 0.000000 5.913052 2.415911 3.781641 1.394868 2.499958 1.394886 2.789613 4.560436 0.000000 5.924026 2.416005 3.781671 1.394873 2.499901 2.789777 1.394886 4.560694 2.415925 0.000000 8.388972 5.062503 6.507746 2.507343 1.526526 4.559924 4.559999 6.930274 3.334913 3.335084 0.000000 2.728406 2.128714 1.098272 4.764031 6.228163 3.344011 2.638646 2.171270 4.501575 4.005581 7.058039 0.000000 2.711428 2.127854 1.098312 4.762976 6.227085 2.637061 3.343663 2.170438 4.004102 4.501032 7.056667 1.747976 0.000000 8.456392 4.768440 6.232812 2.131784 1.097276 4.009841 4.505669 7.061339 2.642305 3.347307 2.155198 6.746527 6.515156 0.000000 8.461823 4.768438 6.232782 2.131789 1.097276 4.505846 4.009661 7.061322 3.347454 2.642090 2.155149 6.516295 6.745790 1.748295 0.000000 4.489281 2.162203 2.719130 3.396062 4.645764 1.086765 3.405543 3.414265 2.147085 3.876480 5.355731 3.686752 2.459957 4.701534 5.444491 0.000000 4.514761 2.162142 2.718904 3.396063 4.645767 3.405528 1.086819 3.414606 3.876370 2.147151 5.355991 2.461702 3.686792 5.444373 4.701414 4.311622 0.000000 2.092398 2.767599 2.172422 5.009905 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6.543915 6.288052 3.052276 4.182919 1.783779 1.791070 0.000000 1.025042 4.187894 2.768885 6.978543 8.473354 5.242262 4.824884 2.112069 6.540802 6.211145 8.984525 2.571792 3.042214 9.064127 8.886977 5.248426 4.480029 2.549330 2.993463 7.390819 6.864681 8.642717 10.083951 8.827202 0.000000 1.023975 4.641064 3.405619 7.249749 8.686181 5.412178 5.423051 2.118863 6.672755 6.681288 8.948418 3.717088 3.569938 9.264993 9.256741 5.264854 5.288211 2.622438 2.389620 7.394520 7.408297 8.600030 10.048187 8.610980 1.699048 0.000000 2.9609505 0.4440647 0.4350396 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4360 LenP2D= 15021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.71D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.924248618094 -444.011883190589 -0.087634572496 -444.181187028245 -0.169303837656 -444.182837446475 -0.001650418230 -444.185214069257 -0.002376622781 -444.185368086223 -0.000154016967 -444.185378198481 -0.000010112258 -444.185312940217 0.000065258264 -444.185313283697 -0.000000343480 -444.185313217559 0.000000066138 -444.185313360073 -0.000000142513 -444.185313363559 -0.000000003487 -444.185313363832 -0.000000000273 -444.185313363848 -0.000000000016 -444.185313363848 0.000000000000 -444.185313364 15 4.425047670239e+02 -2.189579721657e+03 7.238781294301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68887252e-01 -5.44668999e-01 3.80296617e-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 26 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012859877 0.002907953 -0.002435283 0.013008112 -0.001370053 -0.003543135 0.008995643 0.002688155 -0.002169804 -0.013612405 -0.000128066 -0.002836139 -0.009806528 -0.000048536 -0.005084097 -0.002955538 0.009218418 0.001705733 -0.003439979 -0.008740309 0.002159945 -0.003636080 0.000339802 -0.000758597 0.003558030 0.008974365 0.001156168 0.003309397 -0.009041415 0.001206216 -0.004592618 0.000152928 0.004314694 0.003870647 -0.006828175 -0.001183903 0.005016492 0.005317588 0.000944160 -0.002747243 0.005752743 -0.002094310 -0.002777527 -0.005796928 -0.001989508 0.005461811 0.004709662 -0.001220530 0.005345526 -0.004877930 -0.001166223 -0.013894058 -0.008915514 0.004722029 -0.003372412 0.005748024 0.001392157 -0.005414621 0.004812484 -0.000406171 -0.005561950 -0.004855228 -0.000263037 0.002402180 -0.004830218 0.003449802 -0.007590163 0.000034011 0.002252158 0.002389775 0.004811010 0.003306261 0.005185883 -0.005827622 -0.010270154 0.007997751 0.005792852 0.008811568 0.013894058 0.005606468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.195253886614 -444.195272467684 -0.000018581070 -444.195272476293 -0.000000008609 -444.195272512722 -0.000000036429 -444.195272517999 -0.000000005277 -444.195272519182 -0.000000001183 -444.195272519200 -0.000000000018 -444.195272519206 -0.000000000006 -444.195272519 8 4.417538101798e+02 -2.170924690230e+03 7.150641902303e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 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 -13.967618 -9.916207 -9.904308 -9.904221 -9.895845 -9.895527 -9.895476 -9.895168 -9.894901 -9.889308 -9.882038 -0.793647 -0.771064 -0.714509 -0.672598 -0.664586 -0.624684 -0.564482 -0.540157 -0.534977 -0.503578 -0.446779 -0.430149 -0.417106 -0.403987 -0.388579 -0.378612 -0.368318 -0.364284 -0.358027 -0.336749 -0.326056 -0.312935 -0.306648 -0.293020 -0.290148 -0.281219 -0.280025 -0.217135 -0.202716 -0.169854 -0.029776 -0.026150 0.067073 0.090582 0.097747 0.103127 0.111127 0.116485 0.125766 0.138246 0.148010 0.152625 0.154163 0.161431 0.167827 0.176807 0.179737 0.182716 0.190211 0.200658 0.203643 0.214500 0.218926 0.230257 0.243589 0.269018 0.273165 0.276707 0.280660 0.298280 0.304169 0.317572 0.329779 0.344548 0.346085 0.363131 0.368357 0.385925 0.390024 0.395337 0.407774 0.409155 0.430463 0.434280 0.443527 0.450012 0.466665 0.469678 0.495462 0.499965 0.523596 0.533700 0.561966 0.567755 0.607760 0.642076 0.649174 0.678870 0.696586 0.735588 0.750734 0.783090 0.790749 0.883671 0.897906 0.932009 0.947371 0.954842 0.977143 0.990948 0.993100 1.003908 1.051863 1.083544 1.084572 1.091492 1.096852 1.105814 1.120671 1.126103 1.165684 1.181531 1.196122 1.311766 1.351949 1.378721 1.436433 1.490988 22.335314 22.519116 22.566873 22.586252 22.603361 22.648351 22.673145 22.682757 22.722406 22.797928 31.467372 22.050179 15.960403 15.955691 15.956131 15.954539 15.954935 15.954871 15.954978 15.957729 15.956587 15.957865 1.751066 1.493738 1.469705 1.438844 1.595777 1.579193 1.463103 1.399392 1.427144 1.317063 1.128223 1.101905 1.174026 1.249114 1.289585 1.077733 1.133355 1.196604 1.168947 1.198963 1.205008 1.274590 1.140552 1.123896 1.118181 1.458707 1.289556 1.130654 1.258313 1.610061 1.362395 1.475298 1.152326 1.303464 1.203493 1.171593 0.965299 0.987749 1.176562 1.190152 1.011799 1.316613 1.133553 1.222336 1.217806 1.204911 1.096166 1.112673 1.219178 1.256103 1.075962 1.383445 1.514110 1.116766 1.104379 0.952998 1.295469 1.424817 1.250469 1.218314 1.497175 1.304951 1.921125 1.717752 1.397448 1.408812 1.214193 2.145616 2.018008 1.976279 1.950024 2.025690 2.439198 2.128043 1.873779 2.293899 1.811544 1.788155 1.873139 1.947876 2.138437 2.038474 2.100370 1.877237 2.273439 3.451235 2.398693 1.874354 1.785450 2.179882 2.242194 2.488952 2.253337 2.956032 2.880846 3.040543 3.198419 3.058890 2.802240 2.958843 3.152797 3.061551 3.070971 2.517508 2.856134 2.636489 2.614914 2.680728 2.710928 2.612727 2.658934 2.573823 2.626905 3.031166 2.693113 2.737782 2.939017 2.950177 57.409766 57.414825 57.405638 57.408901 57.400730 57.392051 57.385932 57.383102 57.397213 57.383253 80.073602 4.417538101798D+02 PT1318.600S 2017-07-19T05:56:23.000+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 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.517836 0.509433 -0.550359 0.519984 -0.547434 -0.425664 -0.427782 -0.436780 -0.425969 -0.426753 -0.683713 0.198121 0.228964 0.211043 0.210556 0.241981 0.235930 0.202525 0.232693 0.237387 0.236856 0.223627 0.217786 0.224102 0.249830 0.261472 0.00000 -9.89553 -9.89548 -9.89517 -9.89490 -9.88931 -9.88204 -0.79365 -0.77106 -0.71451 -0.67260 -0.66459 -0.62468 -0.56448 -0.54016 -0.53498 -0.50358 -0.44678 -0.43015 -0.41711 -0.40399 -0.38858 -0.37861 -0.36832 -0.36428 -0.35803 -0.33675 -0.32606 -0.31293 -0.30665 -0.29302 -0.29015 -0.28122 -0.28003 -0.21714 -0.20272 -0.16985 -0.02978 -0.02615 0.06707 0.09058 0.09775 0.10313 0.11113 0.11649 0.12577 0.13825 0.14801 0.15263 0.15416 0.16143 0.16783 0.17681 0.17974 0.18272 0.19021 0.20066 0.20364 0.21450 0.21893 0.23026 0.24359 0.26902 0.27316 0.27671 0.28066 0.29828 0.30417 0.31757 0.32978 0.34455 0.34609 0.36313 0.36836 0.38593 0.39002 0.39534 0.40777 0.40916 0.43046 0.43428 0.44353 0.45001 0.46666 0.46968 0.49546 0.49996 0.52360 0.53370 0.56197 0.56776 0.60776 0.64208 0.64917 0.67887 0.69659 0.73559 0.75073 0.78309 0.79075 0.88367 0.89791 0.93201 0.94737 0.95484 0.97714 0.99095 0.99310 1.00391 1.05186 1.08354 1.08457 1.09149 1.09685 1.10581 1.12067 1.12610 1.16568 1.18153 1.19612 1.31177 1.35195 1.37872 1.43643 1.49099 22.33531 22.51912 22.56687 22.58625 22.60336 22.64835 22.67315 22.68276 22.72241 22.79793 31.46737 1 2 3 4 5 6 7 8 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15929 0.83124 0.83098 0.76308 0.91140 1.14022 1.02754 0.18246 0.43758 0.28818 1.17441 0.81401 0.75540 0.40651 0.90236 0.91359 0.75967 -0.15509 -0.25772 0.19687 1.17427 0.81415 0.72396 0.67823 0.86591 0.93569 0.87258 0.10504 0.24805 0.12197 1.17443 0.81401 0.75735 0.39692 0.90091 0.91324 0.75766 -0.15970 -0.24094 0.19731 1.17427 0.81423 0.72206 0.68120 0.86767 0.93242 0.87122 0.12496 0.23125 0.11340 1.17440 0.81403 0.75126 0.55342 0.92075 0.92641 0.76257 0.10196 0.15550 0.25908 1.17439 0.81402 0.75060 0.55286 0.92075 0.92575 0.76447 0.09542 0.14606 0.26031 1.17438 0.81432 0.73410 0.60935 0.78064 0.93947 0.88803 0.04088 0.26552 0.14246 1.17439 0.81403 0.75064 0.55160 0.92048 0.92544 0.76492 0.10233 0.14244 0.25859 1.17439 0.81403 0.75059 0.55199 0.92024 0.92560 0.76495 0.10075 0.14870 0.25983 1.17428 0.81438 0.72755 0.67649 0.91501 0.92257 0.85667 0.21616 0.24095 0.12869 0.51304 0.29132 0.51149 0.25946 0.51372 0.27849 0.51394 0.27891 0.51640 0.25186 0.51665 0.25647 0.51496 0.28610 0.51612 0.26328 0.51652 0.25592 0.51663 0.25625 0.51074 0.26749 0.51142 0.27414 0.51082 0.26723 0.50305 0.23569 0.50277 0.22154 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.571966 0.489983 -0.539849 0.488812 -0.532678 -0.419380 -0.404639 -0.389150 -0.404862 -0.411084 -0.672747 0.195640 0.229055 0.207788 0.207143 0.231736 0.226876 0.198933 0.220608 0.227552 0.227117 0.221772 0.214444 0.221951 0.261262 0.275684 0.00000 9.03648842e-03 -3.96030571e-01 3.77029380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0230 -1.0066 0.9583 1.3900 -60.4131 -63.1419 -69.5889 -5.7686 3.3758 0.3959 3.9682 1.2394 -5.2076 -5.7686 3.3758 0.3959 5.7491 2.5569 0.0191 -2.0262 -29.2284 17.5481 14.1840 2.4663 -5.2168 2.5221 -2807.0028 -330.4832 -303.5022 -138.8332 129.0359 14.1949 2.8707 29.9756 6.4668 -544.8720 -501.8866 -113.4840 10.2587 -0.5653 11.5350 0 -444.1952725 6.81E-9 5.11E-6 2.9502709,0.9214626,-3.8717335,-4.2887908,2.509819,0.2943171 C01 [X(C10H15N1)] 0.0090365 -0.3960306 0.3770294 @ 0.000009754 -0.000002539 -0.000001843 0.000001594 -0.000008960 -0.000013684 0.000004909 0.000004009 0.000003637 0.000001205 -0.000012359 0.000000879 -0.000005819 0.000003825 0.000003573 -0.000007829 0.000006089 0.000009099 0.000003945 0.000006047 -0.000001976 -0.000011191 -0.000000984 -0.000006656 0.000008118 0.000006118 0.000016731 -0.000002750 0.000003379 -0.000012020 0.000002299 0.000005915 -0.000005185 -0.000003222 0.000001318 -0.000000471 0.000001383 0.000001407 0.000006228 -0.000002190 -0.000003665 -0.000006887 0.000003405 -0.000001665 0.000007357 0.000001727 -0.000000888 0.000001996 0.000001160 -0.000001961 -0.000002927 0.000001200 0.000001448 -0.000004969 0.000000060 -0.000000001 0.000006634 -0.000001464 0.000001595 0.000002748 -0.000001783 0.000001387 -0.000004122 0.000000679 -0.000002934 -0.000000795 -0.000000797 -0.000000990 0.000002060 -0.000000332 -0.000002939 0.000003162 -0.000002086 -0.000001017 -0.000002686 -0.000001973 -0.000001638 0.000000115 134.1137 AuxInfo=1/0/N:11,5,9,10,6,7,3,8,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26NC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s1s3;s4s6;s4s7;s5;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000144047 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,5,9,10,6,7,3,8,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26NC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s1s3;s4s6;s4s7;s5;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11281.inp" -scrdir="/scratch/" chk=000144047-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 000144047 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000059 0.000022 0.052384 0.021335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.819510e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.9114281588 140 324 140 41 41 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,5,9,10,6,7,3,8,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26NC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s1s3;s4s6;s4s7;s5;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.842268 0.000000 2.487786 1.520290 0.000000 6.585366 2.876832 4.396598 0.000000 8.066190 4.399167 5.918428 1.522770 0.000000 4.712352 1.418464 2.558507 2.464912 3.862900 0.000000 4.658925 1.418905 2.559989 2.464618 3.862972 2.430070 0.000000 1.475097 2.550280 1.552936 5.159914 6.620690 3.449058 3.343408 0.000000 6.021004 2.464753 3.860220 1.418543 2.561037 1.412404 2.810467 4.666615 0.000000 5.979067 2.465109 3.861192 1.418560 2.561529 2.810824 1.412231 4.588860 2.430008 0.000000 8.480893 5.168538 6.626468 2.555085 1.552888 4.625554 4.645085 7.007772 3.389460 3.416117 0.000000 2.720831 2.169028 1.109263 4.903326 6.404960 3.398848 2.740470 2.174755 4.587462 4.123524 7.223933 0.000000 2.674351 2.179421 1.105018 4.914040 6.414072 2.704123 3.445752 2.161004 4.103028 4.625574 7.184180 1.780933 0.000000 8.620999 4.897461 6.395831 2.166003 1.107131 4.105175 4.593795 7.211215 2.716399 3.410570 2.179618 6.928164 6.726475 0.000000 8.590763 4.896654 6.394896 2.165574 1.107039 4.600270 4.096303 7.164323 3.419335 2.704054 2.180168 6.714259 6.971241 1.776915 0.000000 4.616674 2.176077 2.759493 3.453931 4.736220 1.097422 3.426622 3.562616 2.176284 3.908187 5.427720 3.709204 2.477336 4.807446 5.550405 0.000000 4.521886 2.177823 2.763739 3.453199 4.735663 3.427498 1.097742 3.381523 3.908102 2.175182 5.457796 2.559251 3.779610 5.539512 4.792995 4.337348 0.000000 2.186543 2.750289 2.179667 5.018361 6.405548 3.818319 3.056881 1.117361 4.820155 4.242232 6.679369 2.532049 3.078571 7.139561 6.852622 4.198716 2.882910 0.000000 2.102438 2.784225 2.176620 5.070991 6.459590 3.246968 3.732780 1.106316 4.400684 4.770126 6.690596 3.083679 2.495293 6.985240 7.146262 3.185616 4.028357 1.783428 0.000000 6.794936 3.453347 4.732888 2.177300 2.763160 2.175459 3.908054 5.493652 1.097661 3.427287 3.454430 5.527831 4.794295 2.519330 3.748569 2.499157 5.005661 5.740110 5.075725 0.000000 6.728663 3.454033 4.734631 2.176987 2.763400 3.908430 2.175786 5.375509 3.427089 1.097668 3.500003 4.831943 5.579571 3.733211 2.496151 5.005778 2.498018 4.857869 5.640015 4.337744 0.000000 8.182084 5.111165 6.496211 2.820341 2.203023 4.842616 4.401365 6.715281 3.812397 3.233434 1.105155 7.031009 7.192574 3.104424 2.544232 5.728572 5.054319 6.226293 6.465087 4.128599 3.123417 0.000000 9.586528 6.236765 7.710599 3.514193 2.205825 5.653590 5.668958 8.113203 4.351106 4.371139 1.105816 8.284098 8.250955 2.519162 2.519102 6.421317 6.445552 7.769133 7.787398 4.263705 4.299185 1.791324 0.000000 8.215822 5.113351 6.498646 2.821521 2.203034 4.374508 4.870711 6.767390 3.195625 3.846947 1.105178 7.237652 6.956096 2.542585 3.104778 5.010517 5.770865 6.543915 6.288053 3.052276 4.182918 1.783778 1.791069 0.000000 1.025043 4.187894 2.768886 6.978543 8.473354 5.242262 4.824885 2.112070 6.540803 6.211145 8.984525 2.571792 3.042214 9.064126 8.886977 5.248427 4.480030 2.549329 2.993463 7.390819 6.864681 8.642717 10.083951 8.827203 0.000000 1.023975 4.641064 3.405619 7.249748 8.686181 5.412177 5.423051 2.118863 6.672755 6.681288 8.948417 3.717088 3.569938 9.264992 9.256741 5.264854 5.288210 2.622438 2.389619 7.394520 7.408296 8.600029 10.048187 8.610980 1.699047 0.000000 C10H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,5,9,10,6,7,3,8,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26NC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s1s3;s4s6;s4s7;s5;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9609503 0.4440647 0.4350396 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= 4656 NPrTT= 23281 LenC2= 4360 LenP2D= 15021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.71D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.956115103304 -444.035758797187 -0.079643693883 -444.191371226371 -0.155612429184 -444.192778696388 -0.001407470017 -444.195198649590 -0.002419953202 -444.195370108528 -0.000171458938 -444.195381065513 -0.000010956985 -444.195290812229 0.000090253284 -444.195290944601 -0.000000132372 -444.195290979291 -0.000000034690 -444.195291071618 -0.000000092327 -444.195291075320 -0.000000003703 -444.195291075542 -0.000000000221 -444.195291075557 -0.000000000016 -444.195291075558 -0.000000000001 -444.195291076 15 4.417537425057e+02 -2.170924608811e+03 7.150641470711e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122549. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 2.36D+02 9.82D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 6.27D+01 1.77D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 1.67D-01 5.43D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 3.22D-05 1.30D-03. 34 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 4.41D-09 7.82D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 9.49D-14 2.77D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 7.36D-17 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 350 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.119 0.469 106.088 -3.943 3.339 75.758 250.372 1.392 215.251 -8.887 10.214 113.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.500S 2017-07-19T06:00:20.000+02:00 -13.96762 -9.91621 -9.90431 -9.90423 -9.89585 -9.89553 -9.89548 -9.89517 -9.89490 -9.88931 -9.88204 -0.79365 -0.77107 -0.71451 -0.67260 -0.66459 -0.62468 -0.56448 -0.54016 -0.53498 -0.50358 -0.44678 -0.43015 -0.41711 -0.40399 -0.38858 -0.37861 -0.36832 -0.36428 -0.35803 -0.33675 -0.32606 -0.31294 -0.30665 -0.29302 -0.29015 -0.28122 -0.28003 -0.21714 -0.20272 -0.16986 -0.02978 -0.02615 0.06707 0.09058 0.09775 0.10313 0.11113 0.11648 0.12576 0.13824 0.14801 0.15262 0.15416 0.16143 0.16783 0.17680 0.17973 0.18271 0.19020 0.20066 0.20364 0.21450 0.21893 0.23026 0.24359 0.26901 0.27317 0.27670 0.28067 0.29828 0.30417 0.31757 0.32978 0.34456 0.34608 0.36313 0.36835 0.38593 0.39002 0.39534 0.40777 0.40918 0.43046 0.43429 0.44352 0.45004 0.46667 0.46969 0.49546 0.49996 0.52359 0.53370 0.56195 0.56775 0.60776 0.64207 0.64916 0.67887 0.69659 0.73560 0.75074 0.78309 0.79071 0.88367 0.89791 0.93200 0.94737 0.95484 0.97715 0.99095 0.99310 1.00390 1.05189 1.08354 1.08455 1.09149 1.09686 1.10581 1.12067 1.12610 1.16570 1.18153 1.19613 1.31176 1.35195 1.37872 1.43642 1.49099 22.33531 22.51911 22.56687 22.58625 22.60336 22.64835 22.67314 22.68275 22.72241 22.79793 31.46737 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.571974 0.489935 -0.539969 0.488834 -0.532584 -0.419424 -0.404551 -0.389157 -0.404871 -0.411102 -0.672765 0.195677 0.229100 0.207772 0.207110 0.231752 0.226871 0.198952 0.220616 0.227556 0.227106 0.221771 0.214443 0.221947 0.261266 0.275689 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.035019 0.489935 -0.115192 0.488834 -0.117702 -0.187672 -0.177680 0.030411 -0.177315 -0.183996 -0.014604 0.00000 1.44904549e-02 -4.29592104e-01 3.38044013e-01 1.60118888e+02 4.69097959e-01 1.06088153e+02 -3.94259838e+00 3.33894211e+00 7.57580529e+01 -10.8295 -6.1853 0.0004 0.0005 0.0006 3.8614 28.0872 40.7725 59.5871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0718 38.6534 59.3380 96.2551 143.4977 206.9093 219.0390 240.4008 299.6104 327.1085 379.1417 405.3758 420.6942 485.6775 580.0314 589.2385 638.7613 714.9890 758.5207 783.4627 794.3282 814.3618 844.9298 849.9541 938.3519 957.9051 968.4021 970.6055 1012.3764 1015.6433 1050.0081 1063.1257 1093.4393 1111.2809 1132.3939 1189.1924 1214.4158 1217.5554 1232.1463 1242.3813 1285.0789 1306.8881 1313.0951 1318.2467 1378.7956 1381.0221 1387.9389 1409.3827 1471.3253 1472.8432 1473.5640 1488.7812 1491.6245 1507.9554 1581.9118 1623.8773 1638.2696 2881.9141 2976.8048 2977.6660 2984.3657 3024.1155 3034.8661 3058.5087 3075.9023 3082.4629 3104.2926 3107.0856 3127.0322 3134.2578 3458.5015 3586.5770 2.6090 2.6073 3.7433 2.1002 3.5439 1.1561 1.1631 3.7763 1.9702 3.0504 2.2565 2.8231 4.1733 3.3988 2.1884 1.4262 6.6308 3.5188 3.3574 1.1641 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