Gaussian 09 GINC-KIMIK2027 CBGUSER 000252580 EM64L-G09RevD.01 15-Feb-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 148.1171 0 1 AuxInfo=1/0/N:11,12,3,7,4,5,6,9,10,2,8,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s1;s5s8;s6s8;s3;s1;s3;s3;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32628.inp" -scrdir="/scratch/" chk=000252580.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252580 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 10 11 11 11 12 12 12 8 12 4 5 6 7 11 13 14 7 15 9 16 10 17 18 9 10 19 20 21 22 23 24 25 26 1.3795 1.4471 1.47 1.4105 1.4032 1.4997 1.5279 1.1095 1.112 1.3389 1.0921 1.3891 1.0902 1.3982 1.09 1.091 1.4104 1.3994 1.0873 1.084 1.096 1.0969 1.0956 1.0936 1.0936 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 7 7 7 11 11 13 2 2 7 2 2 9 2 2 10 3 3 4 1 1 9 5 5 8 6 6 8 3 3 3 21 21 22 1 1 1 24 24 25 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 5 6 6 11 13 14 13 14 14 7 15 15 9 16 16 10 17 17 4 18 18 9 10 10 8 19 19 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.8062 121.1141 119.6059 119.278 111.8549 111.2126 108.732 109.5642 109.862 105.408 123.7397 114.7528 121.5056 120.7846 119.5836 119.6302 121.039 119.7794 119.1803 123.2582 114.9926 121.7489 112.5875 125.6534 121.759 118.6961 121.8026 119.5013 118.4413 119.8997 121.659 111.7703 111.2839 111.2018 107.3304 107.5105 107.5255 110.3591 110.3595 101.7945 111.9424 110.9745 110.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 5 5 6 6 4 4 6 6 4 4 5 5 11 11 13 13 14 14 7 7 7 13 13 13 14 14 14 2 2 15 15 2 2 16 16 2 2 17 17 1 1 10 10 1 1 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 9 10 24 25 26 7 15 7 15 9 16 9 16 10 17 10 17 4 18 4 18 4 18 21 22 23 21 22 23 21 22 23 3 18 3 18 8 19 8 19 8 20 8 20 5 19 5 19 6 20 6 20 -179.9211 -0.0304 62.144 -62.1083 -179.9823 -40.5521 139.9511 139.9613 -39.5355 -179.7811 -0.243 -0.2928 179.2453 -179.9811 -0.3926 0.5228 -179.8888 138.3924 -41.8292 15.5256 -164.6959 -100.1042 79.6742 61.4582 -58.5296 -178.3809 -174.7435 65.2686 -54.5826 -59.3913 -179.3791 60.7697 178.9982 -0.7657 -1.5379 178.6983 -0.0857 179.8622 -179.6236 0.3243 -0.3619 179.6479 -179.9528 0.057 -179.8538 0.197 0.2506 -179.6986 -179.9104 0.0796 -0.029 179.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 156 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= 5050 NPrTT= 25494 LenC2= 4595 LenP2D= 15586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.06D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00288 0.00390 0.01072 0.01674 0.01763 0.01894 0.01991 0.02023 0.02060 0.02076 0.02090 0.02098 0.02124 0.02166 0.02243 0.02966 0.04162 0.05531 0.05551 0.05599 0.09359 0.09979 0.10599 0.12879 0.15250 0.15977 0.15995 0.16000 0.16000 0.16004 0.16011 0.16039 0.16065 0.16091 0.16316 0.16881 0.21966 0.22044 0.22183 0.22204 0.23011 0.24060 0.25063 0.25959 0.29362 0.31402 0.32384 0.32641 0.32720 0.33938 0.34046 0.34155 0.34192 0.34395 0.34553 0.34628 0.34788 0.34818 0.35057 0.35350 0.35786 0.36425 0.40167 0.41420 0.41882 0.44940 0.45055 0.46939 0.49150 0.51373 0.57961 RFO step: Lambda=-1.00247639D-08. 1 2 0.00079643 0.00000029 0.00000021 0.00000002 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 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 2.65354 2.76690 2.78963 2.69900 2.68401 2.85910 2.93293 2.09224 2.09861 2.57885 2.08147 2.64990 2.07005 2.66901 2.07379 2.08128 2.68328 2.67553 2.06837 2.06788 2.09026 2.08752 2.08947 2.09321 2.09314 2.07849 2.04872 2.15483 2.08133 2.04702 1.96544 1.91578 1.91138 1.91492 1.89219 1.86105 2.22717 2.00775 2.04826 2.11886 2.09224 2.07209 2.13202 2.07613 2.07504 2.17565 2.01531 2.09214 2.01260 2.17979 2.09080 2.09696 2.11963 2.06660 2.08071 2.08621 2.11627 1.93721 1.93341 1.93686 1.88088 1.88259 1.89086 1.94327 1.94291 1.83563 1.91125 1.91474 1.91471 3.14039 -0.00145 1.06975 -1.06832 -3.14077 -0.02379 3.11962 3.11934 -0.02044 3.14129 -0.00238 -0.00182 3.13770 -3.14054 -0.00030 0.00250 -3.14044 2.09329 -1.03391 -0.04559 3.11039 -2.08315 1.07283 1.01376 -1.07505 3.10701 -3.13006 1.06432 -1.03682 -1.10394 3.09044 0.98930 -3.13438 -0.00776 0.00537 3.13198 0.00037 3.14089 -3.13917 0.00136 -0.00171 3.13965 3.14123 -0.00060 -3.14134 0.00129 0.00050 -3.14006 -3.14117 0.00066 0.00015 -3.14120 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 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 0.00000 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 0.00000 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 0.00002 -0.00002 -0.00009 -0.00002 0.00005 -0.00003 0.00004 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00008 -0.00003 -0.00005 0.00005 0.00004 0.00006 -0.00005 -0.00005 -0.00005 0.00010 -0.00002 -0.00007 0.00001 0.00002 -0.00003 0.00006 -0.00007 0.00001 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00005 0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00011 0.00016 0.00009 0.00008 0.00008 -0.00083 -0.00074 -0.00075 -0.00067 -0.00002 -0.00004 -0.00009 -0.00011 0.00006 0.00003 0.00012 0.00010 -0.00018 -0.00017 -0.00017 -0.00016 -0.00017 -0.00016 -0.00042 -0.00039 -0.00041 -0.00038 -0.00035 -0.00037 -0.00049 -0.00046 -0.00048 0.00010 0.00009 0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00007 0.00011 -0.00005 0.00014 0.00009 0.00009 0.00005 0.00004 -0.00007 -0.00025 -0.00002 -0.00020 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00021 0.00009 -0.00013 -0.00014 -0.00012 -0.00026 -0.00019 -0.00032 -0.00025 -0.00005 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00006 -0.00004 0.00007 -0.00008 0.00003 -0.00005 0.00006 -0.00022 -0.00020 -0.00020 -0.00017 -0.00015 -0.00015 -0.00019 -0.00018 -0.00017 0.00006 -0.00005 -0.00001 -0.00012 -0.00001 -0.00002 -0.00003 -0.00004 0.00011 -0.00001 0.00011 0.00000 -0.00005 -0.00004 0.00007 0.00007 0.00002 0.00013 -0.00011 0.00000 0.00002 -0.00002 -0.00009 -0.00003 0.00005 -0.00004 0.00005 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00006 -0.00004 -0.00002 0.00005 0.00006 0.00003 -0.00004 -0.00004 -0.00007 0.00008 -0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00004 -0.00007 0.00004 -0.00006 -0.00004 0.00010 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00003 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00005 0.00002 -0.00003 -0.00005 0.00032 0.00025 -0.00004 -0.00007 -0.00004 -0.00109 -0.00094 -0.00107 -0.00092 -0.00007 -0.00007 -0.00009 -0.00009 0.00006 0.00003 0.00007 0.00004 -0.00022 -0.00011 -0.00025 -0.00013 -0.00022 -0.00010 -0.00063 -0.00059 -0.00060 -0.00055 -0.00050 -0.00052 -0.00068 -0.00064 -0.00065 0.00016 0.00004 0.00001 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00004 0.00010 0.00007 0.00013 0.00004 0.00004 0.00012 0.00011 -0.00005 -0.00012 -0.00013 -0.00020 2.65356 2.76687 2.78954 2.69897 2.68406 2.85906 2.93299 2.09225 2.09862 2.57884 2.08147 2.64992 2.07006 2.66900 2.07380 2.08126 2.68328 2.67550 2.06834 2.06786 2.09025 2.08751 2.08945 2.09320 2.09312 2.07850 2.04876 2.15489 2.08129 2.04701 1.96549 1.91584 1.91141 1.91488 1.89215 1.86098 2.22725 2.00772 2.04821 2.11886 2.09226 2.07207 2.13205 2.07605 2.07508 2.17559 2.01527 2.09223 2.01258 2.17976 2.09084 2.09695 2.11961 2.06663 2.08066 2.08624 2.11629 1.93722 1.93339 1.93686 1.88085 1.88261 1.89088 1.94328 1.94291 1.83568 1.91127 1.91471 1.91466 3.14072 -0.00121 1.06971 -1.06839 -3.14081 -0.02488 3.11868 3.11827 -0.02136 3.14122 -0.00245 -0.00190 3.13761 -3.14048 -0.00027 0.00257 -3.14040 2.09307 -1.03402 -0.04584 3.11026 -2.08337 1.07273 1.01313 -1.07564 3.10640 -3.13060 1.06381 -1.03733 -1.10462 3.08980 0.98865 -3.13422 -0.00773 0.00537 3.13186 0.00036 3.14089 -3.13917 0.00135 -0.00167 3.13975 3.14130 -0.00046 -3.14129 0.00133 0.00061 -3.13995 -3.14122 0.00054 0.00002 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.003223 0.000796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.950756e-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 R25 R26 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 10 11 11 11 12 12 12 8 12 4 5 6 7 11 13 14 7 15 9 16 10 17 18 9 10 19 20 21 22 23 24 25 26 1.4042 1.4642 1.4762 1.4282 1.4203 1.513 1.552 1.1072 1.1105 1.3647 1.1015 1.4023 1.0954 1.4124 1.0974 1.1014 1.4199 1.4158 1.0945 1.0943 1.1061 1.1047 1.1057 1.1077 1.1076 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 7 7 7 11 11 13 2 2 7 2 2 9 2 2 10 3 3 4 1 1 9 5 5 8 6 6 8 3 3 3 21 21 22 1 1 1 24 24 25 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 5 6 6 11 13 14 13 14 14 7 15 15 9 16 16 10 17 17 4 18 18 9 10 10 8 19 19 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.3828 123.4626 119.2515 117.2859 112.6117 109.766 109.514 109.7171 108.4147 106.6304 127.6077 115.0353 117.3569 121.4015 119.8765 118.722 122.1556 118.9534 118.891 124.6555 115.4687 119.8708 115.3134 124.8926 119.794 120.1471 121.4456 118.4073 119.2159 119.5309 121.2532 110.9939 110.7765 110.9739 107.7665 107.8646 108.3382 111.3413 111.3207 105.1737 109.5068 109.7067 109.7048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 8 5 5 6 6 4 4 6 6 4 4 5 5 11 11 13 13 14 14 7 7 7 13 13 13 14 14 14 2 2 15 15 2 2 16 16 2 2 17 17 1 1 10 10 1 1 9 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 9 10 24 25 26 7 15 7 15 9 16 9 16 10 17 10 17 4 18 4 18 4 18 21 22 23 21 22 23 21 22 23 3 18 3 18 8 19 8 19 8 20 8 20 5 19 5 19 6 20 6 179.9313 -0.0833 61.292 -61.2104 -179.9526 -1.3631 178.7408 178.7252 -1.1709 179.9827 -0.1363 -0.104 179.777 -179.9397 -0.017 0.1433 -179.934 119.9367 -59.2388 -2.6123 178.2122 -119.356 61.4685 58.0845 -61.5956 178.0183 -179.3391 60.9809 -59.4052 -63.2511 177.0689 56.6828 -179.5865 -0.4449 0.3075 179.4491 0.021 179.9599 -179.8613 0.0776 -0.0978 179.8887 179.9795 -0.0341 -179.9854 0.0738 0.0284 -179.9123 -179.9759 0.0379 0.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:11,12,3,7,4,5,6,9,10,2,8,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s1;s5s8;s6s8;s3;s1;s3;s3;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.161585 0.000000 7.941207 3.873058 0.000000 5.631313 1.470028 2.498893 0.000000 3.606676 1.410492 4.510902 2.508659 0.000000 3.709070 1.403151 4.920204 2.483518 2.427777 0.000000 6.459595 2.477940 1.499738 1.338940 3.051793 3.641154 0.000000 1.379463 2.788301 6.600063 4.258219 2.408333 2.403524 5.132163 0.000000 2.320921 2.434036 5.883777 3.783152 1.389062 2.807812 4.406631 1.410386 0.000000 2.472179 2.438620 6.214988 3.775622 2.814086 1.398174 4.845971 1.399404 2.454633 0.000000 8.772716 4.897885 1.527889 3.673488 5.455283 5.872893 2.507921 7.475463 6.759377 7.111551 0.000000 1.447064 5.083164 8.921035 6.525710 4.824152 4.269180 7.472385 2.420593 3.661685 2.873732 9.740659 0.000000 8.276469 4.118344 1.109492 2.652833 5.013704 4.943270 2.164328 6.902942 6.363302 6.316503 2.168115 9.132751 0.000000 8.366936 4.388213 1.111987 3.080626 4.808304 5.561596 2.134680 7.056245 6.192885 6.809331 2.173810 9.436802 1.767222 0.000000 6.179870 2.167510 2.751309 1.092114 3.366103 2.733620 2.124568 4.811131 4.538933 4.097004 4.042014 6.925299 2.450852 3.301502 0.000000 4.468670 2.167081 4.180993 2.726074 1.090171 3.414668 2.838181 3.400083 2.148330 3.904220 5.091882 5.777504 4.859413 4.279897 3.663221 0.000000 4.611506 2.162433 4.938856 2.691321 3.417033 1.089990 3.885582 3.391386 3.897800 2.151522 5.862129 4.935752 4.735971 5.680964 2.571688 4.316624 0.000000 6.262860 2.745419 2.195955 2.126144 2.872056 3.982782 1.091035 5.028336 4.136940 4.987475 2.701338 7.376594 3.098468 2.661910 3.102276 2.461703 4.427998 0.000000 2.497193 3.430027 6.571950 4.674715 2.168736 3.894737 5.124910 2.163695 1.087254 3.429029 7.390306 3.943506 7.157930 6.767885 5.483299 2.501138 4.984712 4.697459 0.000000 2.779501 3.416786 7.058054 4.637022 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0.30689 -0.22302 0.00189 0.05735 -1.20964 -1.08988 -0.37504 0.08327 0.08686 -0.01778 0.29788 -0.41936 -0.49274 0.02989 0.15176 0.33552 0.75811 -0.50421 1.85418 -0.51931 -1.05001 -0.46475 1.02405 0.78106 0.88340 0.06134 -0.24140 -0.03865 0.00898 -0.26356 -0.02110 -0.03252 -0.12366 0.03200 -0.01328 -0.01372 -0.01408 -0.01464 -0.04886 0.02199 0.05070 -0.00538 1 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85938 0.94378 0.89132 0.98878 1.15829 1.30284 0.16564 0.34683 0.47204 1.17432 0.81397 0.75657 0.39640 0.91674 0.91294 0.79341 -0.11964 -0.26213 0.18706 1.17426 0.81426 0.72621 0.62748 0.87460 0.92008 0.88392 0.09430 0.20312 0.12416 1.17437 0.81399 0.75349 0.51089 0.91539 0.85298 0.86104 0.06320 0.22521 0.17967 1.17437 0.81400 0.75335 0.53589 0.93082 0.92720 0.76628 0.12362 0.12072 0.23797 1.17436 0.81399 0.75037 0.55687 0.91727 0.93415 0.77377 0.07899 0.16334 0.24233 1.17443 0.81408 0.75764 0.47207 0.91139 0.82483 0.86069 0.00188 0.18024 0.14898 1.17444 0.81401 0.77877 0.29344 0.77610 0.95821 0.81498 -0.04914 -0.07696 0.18812 1.17432 0.81406 0.74997 0.53383 0.92384 0.92526 0.79220 0.05588 0.16116 0.24389 1.17427 0.81410 0.74526 0.51380 0.93185 0.91359 0.81524 0.08539 0.10760 0.27407 1.17423 0.81437 0.72750 0.66888 0.90998 0.92445 0.88350 0.20588 0.23189 0.15106 1.17432 0.81428 0.75142 0.67914 0.83364 0.84674 0.97278 0.14891 0.13395 0.18584 0.51312 0.27613 0.50948 0.28444 0.51884 0.24939 0.51907 0.23261 0.51942 0.24317 0.51932 0.24452 0.51476 0.23074 0.52002 0.23591 0.51520 0.27220 0.51338 0.26217 0.51536 0.26441 0.51721 0.26090 0.51718 0.26072 0.51445 0.24224 0.5174 -1.3482 -0.1043 1.4479 -59.1080 -68.0331 -75.0359 -6.8555 0.7374 2.2315 8.2843 -0.6407 -7.6436 -6.8555 0.7374 2.2315 64.4153 14.4487 -1.1096 9.1848 -20.2882 -0.8116 4.4169 2.3945 -1.5834 -4.5175 -3718.7627 -352.1610 -209.9403 -84.1784 63.9634 8.8095 -15.1811 31.6594 -25.0854 -743.1220 -728.4299 -97.9089 -3.7998 12.2827 2.3999 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 0 148.1171 AuxInfo=1/0/N:11,12,3,7,4,5,6,9,10,2,8,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s1;s5s8;s6s8;s3;s1;s3;s3;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.260157 0.000000 8.147407 3.949478 0.000000 5.736308 1.476209 2.549418 0.000000 3.685567 1.428249 4.611443 2.558162 0.000000 3.760964 1.420315 5.040156 2.499110 2.432509 0.000000 6.664533 2.549559 1.512968 1.364666 3.098610 3.794905 0.000000 1.404195 2.859562 6.769738 4.335028 2.445918 2.439567 5.302267 0.000000 2.385997 2.468456 6.010500 3.838616 1.402267 2.810751 4.498359 1.419928 0.000000 2.500177 2.479395 6.360285 3.813164 2.827724 1.412378 5.019961 1.415830 2.453286 0.000000 8.964321 4.918485 1.552040 3.639426 5.410496 6.041765 2.550212 7.625249 6.778886 7.308179 0.000000 1.464179 5.164303 9.113694 6.602869 4.895199 4.302008 7.685719 2.450881 3.726041 2.890866 9.981159 0.000000 8.400514 4.141003 1.107163 2.665071 5.083336 4.977558 2.155889 6.998196 6.441493 6.370187 2.189545 9.221795 0.000000 8.667378 4.568280 1.110535 3.253172 5.094316 5.700432 2.155194 7.315239 6.480119 6.982447 2.175099 9.679386 1.778450 0.000000 6.275242 2.183709 2.744115 1.101466 3.499339 2.647463 2.111164 4.880864 4.652088 4.059058 3.881119 6.944835 2.391848 3.495557 0.000000 4.540415 2.190555 4.278531 2.802078 1.095422 3.432816 2.823861 3.430551 2.154681 3.922998 4.941070 5.847799 4.963477 4.646805 3.879173 0.000000 4.658637 2.175013 5.056651 2.692923 3.429853 1.097405 4.057187 3.429418 3.908143 2.167211 6.097397 4.955218 4.753813 5.757382 2.369608 4.346124 0.000000 6.509653 2.822224 2.221527 2.138327 2.824606 4.219105 1.101366 5.234032 4.187185 5.249283 2.873612 7.680107 3.117639 2.578386 3.096926 2.185191 4.716477 0.000000 2.559463 3.466874 6.696121 4.737597 2.183062 3.905057 5.194106 2.166320 1.094534 3.434210 7.363424 4.020358 7.247250 7.089152 5.633487 2.499833 5.002394 4.680832 0.000000 2.795199 3.460284 7.210264 4.670582 3.921845 2.171592 5.950249 2.193090 3.454021 1.094276 8.175971 2.592491 7.096419 7.853900 4.717548 5.017185 2.481959 6.271853 4.347221 0.000000 8.957255 5.148529 2.205093 4.054605 5.346882 6.406159 2.809485 7.680945 6.673985 7.566889 1.106119 10.087058 3.113884 2.546217 4.545131 4.684319 6.636277 2.688986 7.107059 8.513592 0.000000 8.739434 4.806687 2.201241 3.625585 5.374476 5.803543 2.832614 7.418355 6.676498 7.040537 1.104669 9.687415 2.545404 3.101017 3.780010 5.036364 5.812571 3.237795 7.306031 7.853153 1.785914 0.000000 10.028272 5.915591 2.204523 4.559384 6.474014 6.981183 3.506758 8.674589 7.853881 8.291737 1.105698 11.015975 2.538803 2.502954 4.636047 6.003991 6.932456 3.881839 8.447434 9.121023 1.787861 1.792052 0.000000 2.133361 5.215989 9.117689 6.593070 5.126448 4.227356 7.739842 2.774719 4.095517 2.876289 10.123184 1.107681 9.142452 9.621053 6.830638 6.120449 4.747469 7.828358 4.518471 2.384977 10.303147 9.894397 11.117042 0.000000 2.133075 5.214293 9.109079 6.591204 5.124793 4.226832 7.731811 2.773807 4.094102 2.875976 9.887605 1.107641 9.147025 9.780709 6.834667 6.119343 4.747402 7.813065 4.517512 2.385373 10.057267 9.479612 10.909275 1.809200 0.000000 2.048565 6.144129 10.083987 7.603626 5.717710 5.368189 8.628008 3.328463 4.434344 3.963651 10.917996 1.099887 10.244594 10.624689 8.000369 6.588914 6.051732 8.537069 4.487800 3.686265 10.958614 10.630384 11.970825 1.805093 1.805039 0.000000 3.6663210 0.3193236 0.3010499 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= 145 145 145 145 145 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 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= 5050 NPrTT= 25494 LenC2= 4564 LenP2D= 15488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.53D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.844904105804 -501.928400321358 -0.083496215554 -502.061409014394 -0.133008693037 -502.065813748414 -0.004404734019 -502.076672294291 -0.010858545877 -502.077030396546 -0.000358102255 -502.077054437805 -0.000024041259 -502.077061895687 -0.000007457882 -502.077070225908 -0.000008330221 -502.077070203912 0.000000021995 -502.077070354908 -0.000000150995 -502.077070377541 -0.000000022633 -502.077070385385 -0.000000007844 -502.077070385655 -0.000000000270 -502.077070385682 -0.000000000027 -502.077070385686 -0.000000000004 -502.077070386 16 5.000205653154e+02 -2.436416872639e+03 8.001303891288e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03568996e-01 -5.30432586e-01 -4.10406716e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008730881 0.006576176 0.002307747 -0.009057577 -0.002815529 -0.003493036 -0.005432529 0.001249699 -0.007403315 0.019292123 -0.005179799 -0.003939706 -0.003827124 0.006770855 0.002944843 -0.000069818 -0.004339507 -0.004027205 -0.019065869 0.003344965 -0.000994101 0.000671274 0.012525633 0.002728202 -0.002398002 -0.000967029 0.000460368 0.003090886 -0.004171019 -0.000130408 -0.005540608 -0.001450787 0.002927692 0.005354782 0.012156171 0.002944297 0.002659000 0.000934798 0.000422938 -0.002179914 0.000343611 0.001434567 -0.005901089 -0.004807985 -0.001311023 -0.002788317 0.002441106 -0.000978276 -0.002371080 -0.003601837 -0.000997982 0.004674285 0.003372678 0.004121385 0.003173010 0.003087964 0.000694078 0.004703566 -0.005070408 -0.000122110 0.000909832 0.005837254 0.003289477 0.002413829 -0.004467461 0.002432079 -0.006634451 -0.000680218 -0.000991306 0.002756274 -0.006584048 -0.006279321 0.001140121 -0.008426437 0.004185861 0.005696518 -0.006078845 -0.000225743 0.019292123 0.005349461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.086646915433 -502.086665938344 -0.000019022910 -502.086665965245 -0.000000026901 -502.086665973421 -0.000000008176 -502.086665980077 -0.000000006656 -502.086665980230 -0.000000000153 -502.086665980253 -0.000000000023 -502.086665980266 -0.000000000013 -502.086665980 8 4.994348950188e+02 -2.418902788768e+03 7.916701875489e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.791019 -9.960975 -9.950136 -9.907217 -9.904106 -9.903454 -9.902191 -9.900255 -9.895688 -9.895555 -9.894904 -9.882093 -0.966072 -0.774849 -0.723324 -0.691187 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1.436567 1.585170 1.825102 2.298471 2.002970 1.784244 1.586149 1.724353 2.210769 2.330967 1.875719 2.003614 1.587241 1.639203 1.524815 2.112554 2.395325 2.456444 2.559973 3.226439 2.048642 2.445188 2.336265 2.454252 2.392357 2.774735 2.213800 2.994024 2.934241 2.788443 2.959549 2.966916 3.026124 2.972718 2.793808 2.909864 2.499374 2.874974 2.662963 2.793330 2.645519 2.605021 2.830031 2.622287 2.792015 2.637653 2.713377 2.640909 2.745280 2.732280 2.811699 2.933025 5.378716 57.409503 57.406341 57.390817 57.411526 57.407571 57.399675 57.393264 57.382748 57.398509 57.397865 57.380128 105.841718 4.994348950188D+02 PT1067S 2018-02-15T23:04:34.000+01:00 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 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.261197 0.430366 -0.442375 -0.350221 -0.384223 -0.405447 -0.146218 0.328038 -0.374412 -0.375183 -0.691760 -0.541025 0.210757 0.206081 0.231768 0.248320 0.237420 0.236163 0.254500 0.244067 0.212608 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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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94572 0.90086 0.97112 1.16242 1.29469 0.17173 0.35813 0.46864 1.17436 0.81399 0.75718 0.40684 0.90958 0.89762 0.79694 -0.11419 -0.30911 0.14663 1.17428 0.81425 0.72507 0.64714 0.86626 0.92132 0.87741 0.10126 0.19153 0.12889 1.17441 0.81400 0.75515 0.51258 0.90816 0.91018 0.78892 0.04709 0.18567 0.25878 1.17438 0.81403 0.75094 0.55597 0.92478 0.91042 0.77646 0.11957 0.12492 0.22840 1.17439 0.81400 0.75030 0.57142 0.91548 0.91339 0.77776 0.09903 0.15525 0.24400 1.17444 0.81409 0.75272 0.49464 0.90482 0.90148 0.77131 0.00210 0.11941 0.21833 1.17448 0.81403 0.77658 0.31880 0.76777 0.93661 0.82149 -0.05113 -0.05045 0.17425 1.17435 0.81408 0.74910 0.54798 0.91594 0.91250 0.79829 0.04499 0.16235 0.24179 1.17431 0.81411 0.74410 0.53794 0.92749 0.89790 0.81347 0.07956 0.11609 0.26349 1.17428 0.81440 0.72709 0.67594 0.89978 0.91986 0.87475 0.19613 0.23326 0.15467 1.17435 0.81432 0.74826 0.68633 0.83263 0.84613 0.95632 0.15173 0.14086 0.18634 0.51406 0.27911 0.51039 0.28505 0.51665 0.26224 0.51763 0.25787 0.51621 0.25932 0.51772 0.27071 0.51187 0.24105 0.51587 0.24604 0.51102 0.27782 0.51028 0.26561 0.51115 0.27326 0.51167 0.26754 0.51169 0.26751 0.51315 0.24238 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 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.265002 0.520159 -0.447424 -0.354945 -0.379872 -0.415017 -0.153347 0.317573 -0.361372 -0.368454 -0.670141 -0.537268 0.206824 0.204559 0.221114 0.224490 0.224470 0.211569 0.247079 0.238087 0.211154 0.224116 0.215591 0.220786 0.220804 0.244466 0.00000 2.23961219e-01 -5.22903239e-01 -1.48857513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5693 -1.3291 -0.3784 1.4945 -57.6398 -67.5811 -76.6587 -7.1572 -1.0664 2.9328 9.6534 -0.2879 -9.3655 -7.1572 -1.0664 2.9328 67.8883 14.7772 -10.1700 5.1050 -22.2427 -11.7772 6.8805 4.2978 -3.9425 -1.7752 -3828.7955 -349.9129 -200.0580 -90.8060 27.6833 18.6792 -29.7934 16.0690 -52.2021 -770.6779 -773.1517 -92.4678 -13.8651 8.6793 5.9144 0 -502.086666 5.136E-9 9.399E-6 7.177064,-0.2140664,-6.9629977,-5.3212225,-0.7928646,2.1805005 C01 [X(C11H14O1)] 0.2239612 -0.5229032 -0.1488575 @ -0.000003074 -0.000016816 0.000003609 -0.000034699 0.000015533 0.000007189 0.000031437 0.000002817 0.000010108 0.000014529 0.000005322 -0.000001098 -0.000005886 -0.000016360 -0.000013818 0.000016006 -0.000007430 0.000004715 0.000010302 0.000005592 -0.000001983 -0.000015579 -0.000014451 -0.000004366 0.000011111 0.000020982 -0.000000213 0.000019212 -0.000002291 0.000007018 -0.000015801 0.000000398 0.000001718 -0.000006421 0.000000599 -0.000003941 -0.000006206 -0.000003610 -0.000003256 -0.000006047 -0.000004991 -0.000007555 0.000002489 0.000002245 -0.000000863 0.000000566 0.000002759 0.000000976 -0.000006137 0.000001207 0.000005068 -0.000013628 -0.000004404 -0.000006747 -0.000004721 -0.000005942 -0.000005568 -0.000001803 0.000005399 0.000001276 0.000001722 -0.000003910 -0.000000545 -0.000002502 0.000005738 -0.000003945 0.000003334 0.000005200 0.000000136 0.000002570 0.000002123 0.000009368 0.000002772 0.000009257 0.000001783 0.000006452 -0.000004966 0.000000932 148.1171 AuxInfo=1/0/N:11,12,3,7,4,5,6,9,10,2,8,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s1;s5s8;s6s8;s3;s1;s3;s3;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000252580 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:11,12,3,7,4,5,6,9,10,2,8,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s1;s5s8;s6s8;s3;s1;s3;s3;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-766.inp" -scrdir="/scratch/" chk=000252580-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 000252580 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000123 0.000039 0.084413 0.026609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.052419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.7110390517 148 344 148 44 44 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 0 148.1171 AuxInfo=1/0/N:11,12,3,7,4,5,6,9,10,2,8,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s1;s5s8;s6s8;s3;s1;s3;s3;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.260156 0.000000 8.147407 3.949478 0.000000 5.736308 1.476209 2.549417 0.000000 3.685567 1.428249 4.611443 2.558161 0.000000 3.760964 1.420315 5.040156 2.499110 2.432510 0.000000 6.664533 2.549560 1.512968 1.364666 3.098610 3.794905 0.000000 1.404194 2.859562 6.769738 4.335028 2.445918 2.439568 5.302267 0.000000 2.385997 2.468456 6.010500 3.838616 1.402267 2.810752 4.498360 1.419927 0.000000 2.500177 2.479394 6.360285 3.813165 2.827724 1.412378 5.019961 1.415831 2.453286 0.000000 8.964322 4.918485 1.552041 3.639426 5.410496 6.041765 2.550211 7.625250 6.778886 7.308179 0.000000 1.464178 5.164302 9.113694 6.602870 4.895199 4.302009 7.685719 2.450881 3.726041 2.890866 9.981159 0.000000 8.400514 4.141003 1.107164 2.665071 5.083336 4.977558 2.155889 6.998196 6.441493 6.370187 2.189546 9.221795 0.000000 8.667378 4.568280 1.110535 3.253172 5.094316 5.700431 2.155194 7.315239 6.480119 6.982447 2.175100 9.679386 1.778449 0.000000 6.275242 2.183709 2.744115 1.101466 3.499339 2.647462 2.111164 4.880864 4.652088 4.059059 3.881119 6.944836 2.391848 3.495557 0.000000 4.540415 2.190555 4.278531 2.802078 1.095421 3.432816 2.823861 3.430551 2.154681 3.922998 4.941070 5.847799 4.963477 4.646806 3.879174 0.000000 4.658637 2.175012 5.056650 2.692923 3.429853 1.097404 4.057187 3.429419 3.908142 2.167212 6.097397 4.955219 4.753812 5.757382 2.369608 4.346124 0.000000 6.509653 2.822224 2.221527 2.138326 2.824606 4.219105 1.101366 5.234032 4.187185 5.249283 2.873612 7.680107 3.117639 2.578386 3.096927 2.185192 4.716477 0.000000 2.559463 3.466874 6.696121 4.737597 2.183063 3.905058 5.194107 2.166319 1.094534 3.434210 7.363424 4.020358 7.247250 7.089152 5.633488 2.499832 5.002394 4.680832 0.000000 2.795198 3.460284 7.210264 4.670583 3.921845 2.171592 5.950250 2.193089 3.454020 1.094275 8.175971 2.592490 7.096419 7.853900 4.717548 5.017184 2.481959 6.271853 4.347220 0.000000 8.957255 5.148530 2.205093 4.054605 5.346882 6.406159 2.809485 7.680945 6.673985 7.566889 1.106119 10.087058 3.113884 2.546218 4.545132 4.684319 6.636277 2.688986 7.107059 8.513592 0.000000 8.739434 4.806688 2.201241 3.625585 5.374475 5.803543 2.832614 7.418355 6.676499 7.040537 1.104669 9.687415 2.545405 3.101017 3.780010 5.036364 5.812571 3.237795 7.306032 7.853153 1.785914 0.000000 10.028272 5.915592 2.204523 4.559384 6.474014 6.981183 3.506758 8.674590 7.853882 8.291738 1.105699 11.015975 2.538803 2.502954 4.636047 6.003991 6.932455 3.881839 8.447435 9.121023 1.787861 1.792052 0.000000 2.133361 5.215989 9.117689 6.593070 5.126449 4.227356 7.739842 2.774719 4.095517 2.876289 10.123184 1.107682 9.142452 9.621052 6.830638 6.120449 4.747469 7.828358 4.518471 2.384977 10.303147 9.894397 11.117042 0.000000 2.133075 5.214294 9.109079 6.591205 5.124794 4.226832 7.731812 2.773807 4.094102 2.875976 9.887606 1.107641 9.147026 9.780709 6.834667 6.119343 4.747403 7.813065 4.517512 2.385373 10.057268 9.479612 10.909276 1.809200 0.000000 2.048565 6.144128 10.083986 7.603625 5.717710 5.368189 8.628008 3.328463 4.434343 3.963651 10.917996 1.099886 10.244594 10.624689 8.000368 6.588913 6.051732 8.537068 4.487800 3.686264 10.958613 10.630384 11.970825 1.805093 1.805038 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:11,12,3,7,4,5,6,9,10,2,8,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s1;s5s8;s6s8;s3;s1;s3;s3;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6663212 0.3193236 0.3010499 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= 5050 NPrTT= 25494 LenC2= 4564 LenP2D= 15488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.53D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.870574604566 -501.944400637408 -0.073826032842 -502.064538044292 -0.120137406884 -502.068736671007 -0.004198626715 -502.086208334239 -0.017471663232 -502.086611937895 -0.000403603655 -502.086628343824 -0.000016405929 -502.086636966754 -0.000008622930 -502.086656761277 -0.000019794523 -502.086656527031 0.000000234246 -502.086656923696 -0.000000396665 -502.086656957488 -0.000000033792 -502.086656966710 -0.000000009222 -502.086656967145 -0.000000000435 -502.086656967166 -0.000000000021 -502.086656967177 -0.000000000010 -502.086656967 16 4.994348963927e+02 -2.418902748933e+03 7.916701565218e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453433. 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= 11026 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= 5.65D-15 1.23D-09 XBig12= 5.78D+02 2.06D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 1.73D+02 2.29D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 6.74D-01 8.52D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 2.39D-04 1.90D-03. 43 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 2.32D-08 1.12D-05. 3 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 1.04D-12 9.15D-08. 1 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 5.00D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.991 -5.924 112.861 -6.230 2.253 67.024 401.320 -15.643 232.179 -19.793 8.764 100.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT850S 2018-02-15T23:08:17.000+01:00 -18.79102 -9.96098 -9.95014 -9.90722 -9.90411 -9.90345 -9.90219 -9.90026 -9.89570 -9.89555 -9.89491 -9.88209 -0.96607 -0.77485 -0.72333 -0.69119 -0.67601 -0.65193 -0.62169 -0.56209 -0.55137 -0.52413 -0.49048 -0.47690 -0.43067 -0.42696 -0.41141 -0.39923 -0.38644 -0.38276 -0.37301 -0.36209 -0.34343 -0.33695 -0.33090 -0.31942 -0.30508 -0.29117 -0.28882 -0.28684 -0.27645 -0.23037 -0.22337 -0.17379 -0.05080 -0.03437 0.02699 0.04506 0.09025 0.09134 0.10358 0.11098 0.11345 0.11722 0.13078 0.14902 0.15955 0.16099 0.16868 0.17233 0.17675 0.17988 0.18814 0.19359 0.19981 0.21147 0.22614 0.23184 0.23436 0.25447 0.26234 0.27316 0.28084 0.29234 0.29540 0.30068 0.30323 0.31667 0.32729 0.33578 0.34655 0.35781 0.36394 0.37159 0.37853 0.39166 0.39971 0.40657 0.41274 0.42142 0.42471 0.44196 0.44524 0.45893 0.46102 0.48372 0.49519 0.51574 0.54437 0.55915 0.57748 0.61000 0.63025 0.66609 0.67056 0.72556 0.73935 0.77245 0.78309 0.79806 0.85692 0.86854 0.91562 0.93695 0.95642 0.96359 0.98559 1.00451 1.04366 1.04457 1.05314 1.06599 1.07586 1.08711 1.09205 1.10792 1.13835 1.15403 1.20266 1.25699 1.30921 1.34150 1.35013 1.44076 1.47988 1.78227 22.28903 22.48398 22.51294 22.54108 22.57806 22.58854 22.63703 22.67052 22.73026 22.75766 22.78837 41.55807 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 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.264992 0.520073 -0.447400 -0.354872 -0.379860 -0.415011 -0.153382 0.317442 -0.361332 -0.368364 -0.670074 -0.537298 0.206813 0.204554 0.221099 0.224490 0.224463 0.211582 0.247078 0.238094 0.211133 0.224100 0.215582 0.220806 0.220811 0.244464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.264992 0.520073 -0.036033 -0.133773 -0.155370 -0.190547 0.058200 0.317442 -0.114254 -0.130270 -0.019260 0.148783 0.00000 -2.30312202e-01 5.37082170e-01 6.48264811e-02 2.29991447e+02 -5.92393761e+00 1.12860745e+02 -6.23039479e+00 2.25274261e+00 6.70236227e+01 -4.2050 -0.0003 0.0004 0.0011 6.8744 14.9722 33.3234 61.4783 90.4975 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 33.0907 61.4744 90.4963 106.7791 117.8975 185.2733 209.0831 230.1683 248.0842 303.4235 327.0420 390.5073 417.7943 442.8175 456.2293 527.6381 560.3922 633.3919 726.2826 731.3195 775.7637 808.6838 827.6952 837.2064 857.8799 904.4840 938.8480 963.3219 980.4181 988.2701 1000.9273 1026.8890 1065.3296 1109.0326 1112.9356 1138.2744 1158.1885 1181.1087 1219.1971 1237.8706 1239.8306 1284.0430 1297.2292 1315.7712 1331.1663 1381.5070 1386.7130 1426.9686 1436.6187 1464.0380 1466.3009 1473.6302 1473.8024 1484.4977 1502.8685 1576.3280 1621.2927 1664.0043 2957.8031 2958.9437 2977.2313 3023.1580 3044.9310 3070.4238 3072.7242 3081.5401 3085.3330 3119.1830 3124.2115 3137.4802 3159.2296 3166.0616 2.9783 3.1389 3.0107 2.6024 2.7714 2.1489 1.6808 1.5552 1.5333 3.4073 2.7605 3.7697 2.9399 3.6390 3.7189 2.4301 4.3959 6.9344 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