Gaussian 09 GINC-KIMIK2034 CBGUSER 000210997 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:7,8,10,5,6,4,9,3,2,1/E:(1,2)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s2s6;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27711.inp" -scrdir="/scratch/" chk=000210997.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 000210997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 9 10 9 4 7 8 5 11 12 6 13 14 9 15 16 17 18 19 20 21 22 23 24 25 1.3811 1.4517 1.2071 1.501 1.4939 1.4932 1.5382 1.1103 1.1123 1.532 1.1103 1.1102 1.5027 1.1119 1.1122 1.1018 1.0993 1.1023 1.1019 1.0994 1.1025 1.0942 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 7 3 3 3 5 5 11 4 4 4 6 6 13 5 5 5 9 9 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 2 1 1 1 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 7 8 8 5 11 12 11 12 12 6 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 6 6 23 24 25 24 25 25 116.8892 110.3707 111.1692 110.1254 108.6371 113.2555 108.4954 110.4014 109.357 106.6129 110.918 109.4949 110.4626 110.4266 110.0017 105.3983 110.5816 110.8335 110.8205 108.3119 110.4541 105.7061 108.9954 115.0865 108.8703 108.5924 106.7868 108.1959 108.8278 115.0258 109.1569 108.3715 106.8872 108.2703 121.652 108.2055 130.1351 109.5895 102.7019 109.5682 112.0434 110.6528 111.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 15 15 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 2 6 23 24 25 5 11 12 5 11 12 17 18 19 17 18 19 20 21 22 20 21 22 6 13 14 6 13 14 6 13 14 9 15 16 9 15 16 9 15 16 1 2 1 2 1 2 -0.017 179.0893 -61.2896 179.4635 60.2993 -160.6795 76.2716 -41.8855 76.8147 -46.2342 -164.3913 61.9138 -60.3265 178.0465 -174.9703 62.7894 -58.8376 -175.5326 62.686 -59.2146 61.82 -59.9615 178.1379 172.3044 50.1862 -65.4556 -62.9451 174.9367 59.2949 54.054 -68.0642 176.294 172.3893 52.258 -64.78 -66.0373 173.8314 56.7934 49.8814 -70.2499 172.7121 137.0887 -43.9064 -101.2808 77.7241 14.045 -166.9501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20355 LenC2= 3786 LenP2D= 12945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.25D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00173 0.00269 0.00375 0.00462 0.00509 0.00556 0.01957 0.01990 0.03630 0.03770 0.04243 0.04508 0.04815 0.05279 0.05409 0.06845 0.06900 0.07209 0.07286 0.08067 0.09328 0.09473 0.10173 0.10563 0.11986 0.12817 0.13077 0.15591 0.15985 0.16005 0.16010 0.16050 0.16092 0.16138 0.16240 0.16514 0.18779 0.19385 0.21546 0.22200 0.23918 0.24933 0.26133 0.27581 0.28970 0.29384 0.30683 0.32346 0.32374 0.32408 0.32569 0.32595 0.32699 0.33225 0.33345 0.33432 0.33489 0.33582 0.33730 0.33836 0.34240 0.34290 0.34306 0.34862 0.35654 0.40937 0.52090 0.89260 RFO step: Lambda=-1.65497007D-08. 1 2 3 0.00125300 0.00000214 0.00000000 0.00000203 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.64763 2.80355 2.36622 2.79981 2.79202 2.79204 2.91364 2.12663 2.09436 2.91670 2.08970 2.08699 2.87122 2.09879 2.08678 2.08782 2.11816 2.08777 2.08732 2.11860 2.08354 2.08461 2.07672 2.08433 2.01680 1.94981 1.97874 1.94732 1.97611 1.94752 1.87183 1.90122 1.90121 1.86182 1.93933 1.89758 1.94042 1.92415 1.89341 1.86774 1.96651 1.91427 1.95446 1.86841 1.89958 1.85535 1.91520 1.98065 1.91385 1.88454 1.88455 1.88237 1.90735 1.97268 1.92971 1.88514 1.87891 1.88725 2.14007 1.93085 2.21210 1.92599 1.82901 1.92386 1.94076 1.90308 1.94052 -0.02038 3.10288 -1.03792 -3.12868 1.06513 -2.93759 1.19314 -0.83987 1.12719 -1.02527 -3.05828 0.98791 -1.12195 3.05514 -3.05998 1.11335 -0.99275 -3.12921 1.05423 -1.06413 0.93426 -1.16549 2.99934 3.01424 0.89358 -1.15819 -1.09120 3.07133 1.01956 0.93334 -1.18732 3.04410 2.97548 0.89613 -1.15932 -1.20266 3.00117 0.94573 0.83729 -1.24206 2.98568 2.68279 -0.47807 -1.49456 1.62776 0.50408 -2.65679 -0.00007 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -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 0.00005 -0.00004 -0.00013 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00002 0.00001 -0.00008 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00007 -0.00008 -0.00002 0.00007 0.00002 0.00000 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00011 -0.00003 -0.00004 0.00002 -0.00005 0.00001 0.00000 -0.00010 0.00012 0.00005 -0.00008 -0.00001 0.00004 0.00003 -0.00004 -0.00006 0.00004 -0.00003 0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00009 0.00008 -0.00004 0.00000 0.00007 -0.00007 0.00000 0.00005 0.00008 0.00014 -0.00267 -0.00257 -0.00266 -0.00036 -0.00031 -0.00030 -0.00038 -0.00033 -0.00033 0.00006 0.00009 0.00000 0.00004 0.00007 -0.00002 -0.00028 -0.00029 -0.00033 -0.00022 -0.00023 -0.00028 -0.00008 -0.00009 -0.00007 -0.00010 -0.00012 -0.00010 -0.00012 -0.00013 -0.00012 0.00088 0.00073 0.00088 0.00098 0.00082 0.00098 0.00091 0.00075 0.00091 0.00030 0.00037 0.00039 0.00045 0.00039 0.00045 -0.00006 0.00004 0.00005 0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00006 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00006 0.00006 0.00001 0.00004 0.00001 0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00005 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00005 -0.00007 -0.00005 -0.00001 0.00004 -0.00006 0.00003 0.00005 0.00007 0.00010 -0.00159 -0.00149 -0.00157 0.00017 0.00017 0.00016 0.00005 0.00006 0.00005 0.00001 0.00000 0.00004 0.00015 0.00014 0.00017 0.00009 0.00009 0.00013 -0.00005 -0.00005 -0.00002 0.00002 0.00005 0.00002 0.00003 0.00006 0.00003 -0.00002 0.00001 -0.00002 -0.00027 -0.00019 -0.00027 -0.00033 -0.00025 -0.00034 -0.00028 -0.00020 -0.00029 -0.00016 -0.00014 -0.00022 -0.00019 -0.00019 -0.00017 -0.00001 -0.00001 -0.00008 -0.00002 -0.00002 -0.00005 -0.00002 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00008 0.00006 0.00000 0.00004 -0.00008 -0.00001 -0.00001 -0.00003 0.00006 -0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00000 -0.00005 0.00007 0.00004 -0.00003 -0.00001 0.00003 0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00001 -0.00010 -0.00001 0.00011 -0.00013 0.00002 0.00010 0.00015 0.00024 -0.00427 -0.00405 -0.00423 -0.00019 -0.00013 -0.00014 -0.00033 -0.00027 -0.00028 0.00007 0.00010 0.00004 0.00018 0.00021 0.00015 -0.00019 -0.00019 -0.00021 -0.00027 -0.00028 -0.00030 -0.00006 -0.00004 -0.00005 -0.00007 -0.00005 -0.00007 -0.00014 -0.00012 -0.00013 0.00062 0.00054 0.00061 0.00065 0.00058 0.00064 0.00063 0.00055 0.00062 0.00014 0.00023 0.00017 0.00026 0.00019 0.00028 2.64762 2.80354 2.36614 2.79979 2.79200 2.79199 2.91362 2.12666 2.09436 2.91673 2.08969 2.08700 2.87119 2.09879 2.08679 2.08783 2.11814 2.08777 2.08732 2.11858 2.08355 2.08463 2.07671 2.08431 2.01683 1.94979 1.97878 1.94740 1.97617 1.94752 1.87187 1.90114 1.90120 1.86181 1.93930 1.89764 1.94042 1.92412 1.89344 1.86772 1.96649 1.91427 1.95441 1.86848 1.89962 1.85533 1.91519 1.98068 1.91388 1.88452 1.88451 1.88238 1.90736 1.97271 1.92971 1.88513 1.87888 1.88725 2.14010 1.93081 2.21211 1.92589 1.82900 1.92398 1.94063 1.90310 1.94063 -0.02023 3.10312 -1.04219 -3.13273 1.06091 -2.93778 1.19301 -0.84001 1.12686 -1.02554 -3.05856 0.98798 -1.12186 3.05518 -3.05980 1.11356 -0.99260 -3.12940 1.05403 -1.06434 0.93398 -1.16577 2.99904 3.01418 0.89354 -1.15824 -1.09127 3.07127 1.01949 0.93321 -1.18743 3.04397 2.97610 0.89666 -1.15871 -1.20201 3.00175 0.94637 0.83792 -1.24151 2.98630 2.68292 -0.47785 -1.49439 1.62802 0.50427 -2.65650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000009 0.007547 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.581394e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 9 10 9 4 7 8 5 11 12 6 13 14 9 15 16 17 18 19 20 21 22 23 24 25 1.4011 1.4836 1.2521 1.4816 1.4775 1.4775 1.5418 1.1254 1.1083 1.5434 1.1058 1.1044 1.5194 1.1106 1.1043 1.1048 1.1209 1.1048 1.1046 1.1211 1.1026 1.1031 1.099 1.103 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 4 4 7 3 3 3 5 5 11 4 4 4 6 6 13 5 5 5 9 9 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 2 1 1 1 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 7 8 8 5 11 12 11 12 12 6 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 6 6 23 24 25 24 25 25 115.5541 111.7156 113.3736 111.5732 113.2227 111.5846 107.2477 108.9316 108.9314 106.6746 111.1154 108.7232 111.1781 110.2458 108.4846 107.0136 112.6729 109.6794 111.9825 107.0519 108.8382 106.3039 109.7331 113.483 109.6556 107.9764 107.9767 107.8518 109.283 113.0261 110.5643 108.0108 107.6534 108.1317 122.6168 110.6296 126.7441 110.351 104.7946 110.2292 111.1975 109.0384 111.1838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 15 15 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 2 6 23 24 25 5 11 12 5 11 12 17 18 19 17 18 19 20 21 22 20 21 22 6 13 14 6 13 14 6 13 14 9 15 16 9 15 16 9 15 16 1 2 1 2 1 -1.1677 177.7818 -59.4684 -179.2599 61.0276 -168.3113 68.3618 -48.121 64.5831 -58.7438 -175.2266 56.6028 -64.2831 175.0465 -175.324 63.79 -56.8803 -179.2907 60.4027 -60.9702 53.529 -66.7776 171.8495 172.7031 51.1982 -66.3593 -62.521 175.9742 58.4166 53.4767 -68.0282 174.4143 170.4824 51.3442 -66.4239 -68.9073 171.9545 54.1864 47.9733 -71.1649 171.067 153.7125 -27.3917 -85.6319 93.2639 28.8814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:7,8,10,5,6,4,9,3,2,1/E:(1,2)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s2s6;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261478 0.000000 5.959713 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5.093460 4.697063 2.128778 4.173603 2.513856 2.940147 3.099875 2.574001 0.000000 2.454916 3.293243 4.198672 2.872371 2.208539 1.104275 5.107209 5.112120 2.147433 3.921935 3.273090 2.603177 2.520869 3.096242 1.772438 0.000000 7.244674 6.991984 2.122700 2.674697 4.047066 4.984942 1.104825 3.398178 6.398658 8.653360 3.157944 2.315016 4.142737 4.718145 5.159609 4.877264 0.000000 7.670604 7.096995 2.181539 2.799241 4.280959 5.276499 1.120881 2.790149 6.661796 9.043548 2.695635 2.988946 4.720974 4.609202 5.159292 5.483933 1.800389 0.000000 8.226807 7.481299 2.121701 3.402577 4.627132 5.901374 1.104800 2.670481 7.166191 9.537899 3.818315 3.582579 4.663937 4.950817 6.100614 6.057964 1.787360 1.798945 0.000000 7.732667 6.362558 2.116807 3.417214 4.039991 5.532258 2.638638 1.104562 6.444178 8.829028 3.768803 4.205453 4.113702 3.821480 5.781367 6.074539 3.639002 3.068029 2.384983 0.000000 7.003647 5.678996 2.176159 2.792322 3.498930 4.750312 2.807557 1.121112 5.710683 8.126118 2.607244 3.764294 4.049675 3.130953 4.682359 5.448059 3.822707 2.692009 3.146440 1.800757 0.000000 6.216755 4.640666 2.131434 2.750951 2.730004 4.195959 3.400013 1.102564 4.865775 7.202460 3.135757 3.760720 2.899982 2.205393 4.519008 4.928132 4.230207 3.825451 3.646255 1.781670 1.800526 0.000000 2.134525 2.713314 7.768858 6.576223 5.255365 4.116359 9.014059 7.993358 2.729077 1.103130 6.646100 6.832025 5.533786 5.175589 4.302483 4.488803 9.091562 9.274702 9.875953 8.989918 8.134834 7.300772 0.000000 2.059450 3.796488 8.234511 6.986282 5.758699 4.459964 9.367458 8.747643 3.320031 1.098950 7.199593 6.961305 5.859014 6.005594 4.794876 4.379106 9.231177 9.718369 10.256459 9.725349 9.014571 8.153640 1.816941 0.000000 2.132882 2.718518 7.540312 6.503342 5.065613 4.144910 8.830617 7.872800 2.738445 1.102980 6.871129 6.670253 4.973285 5.130903 4.752752 4.314758 8.825792 9.299565 9.595035 8.765273 8.256865 7.120989 1.796458 1.816668 0.000000 4.2207895 0.4130650 0.3851142 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 4095 NPrTT= 20355 LenC2= 3774 LenP2D= 12880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.46D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.050837982837 -480.132946764090 -0.082108781253 -480.200287360324 -0.067340596234 -479.773038545677 0.427248814647 -480.252282144754 -0.479243599077 -480.287592341674 -0.035310196920 -480.293632097222 -0.006039755548 -480.293777574289 -0.000145477067 -480.293785653492 -0.000008079202 -480.293786849010 -0.000001195518 -480.293806848635 -0.000019999625 -480.293806952490 -0.000000103855 -480.293806910658 0.000000041832 -480.293806962411 -0.000000051753 -480.293806963539 -0.000000001129 -480.293806963577 -0.000000000037 -480.293806963587 -0.000000000010 -480.293806964 17 4.783116780034e+02 -2.202458068348e+03 7.032727073331e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13711758e-01 6.69354467e-01 1.69813147e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001436424 0.019541588 -0.005622291 0.003797514 -0.067550176 0.016352991 -0.008827723 0.009615677 0.016051832 -0.000555889 -0.006539760 -0.017284434 -0.003024800 -0.003452202 0.002282469 -0.006462695 0.005382563 0.002266431 0.005426234 -0.007224160 -0.014033172 0.006789454 -0.002980395 -0.016193382 -0.005483670 0.059136726 -0.010153001 0.004442122 0.003609163 -0.002420089 -0.001868531 -0.000950418 0.005501939 -0.001023752 -0.003311858 -0.000619485 -0.001793625 0.003239969 0.002547204 0.001453157 0.003585939 0.000795351 -0.000784266 -0.002755529 -0.000577829 0.002270913 -0.006241119 0.001720786 0.001037277 0.002305521 -0.000135467 -0.002281748 0.002607179 0.010691105 -0.001968109 -0.001462037 -0.000017092 -0.002076245 -0.000416787 -0.000640069 -0.003146348 0.004848518 0.010011959 -0.000082017 -0.000708458 0.000801001 0.005413410 -0.003703406 0.003128113 0.006687117 -0.001310492 -0.001535364 0.003498644 -0.005266045 -0.002919508 0.067550176 0.012090839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.302294687265 -480.302305076896 -0.000010389631 -480.302304989412 0.000000087484 -480.302305135327 -0.000000145915 -480.302305168079 -0.000000032752 -480.302305171745 -0.000000003666 -480.302305171873 -0.000000000129 -480.302305171882 -0.000000000008 -480.302305172 8 4.779480012668e+02 -2.191834246060e+03 6.981793019688e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 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 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 -18.805743 -18.758918 -13.985740 -10.026443 -9.949187 -9.917164 -9.913357 -9.907045 -9.904613 -9.892912 -1.005286 -0.927637 -0.831442 -0.724841 -0.668913 -0.631653 -0.628031 -0.564000 -0.512935 -0.498979 -0.447601 -0.436580 -0.418948 -0.414956 -0.407316 -0.394729 -0.391084 -0.368908 -0.360401 -0.341649 -0.331056 -0.327448 -0.319371 -0.308387 -0.304742 -0.295326 -0.286144 -0.256231 -0.226074 -0.156930 -0.043388 0.043160 0.075955 0.086696 0.097780 0.106298 0.112357 0.126865 0.130287 0.141060 0.150990 0.154052 0.162068 0.168644 0.170780 0.181786 0.189110 0.194158 0.196099 0.208637 0.221232 0.223903 0.227144 0.236730 0.244619 0.257883 0.265068 0.272755 0.286733 0.294539 0.307155 0.324458 0.329693 0.346445 0.353871 0.367169 0.382287 0.388959 0.409347 0.431702 0.435455 0.454387 0.462817 0.504273 0.517387 0.545187 0.616021 0.658013 0.673986 0.703627 0.744578 0.787981 0.812806 0.828517 0.842880 0.856369 0.872062 0.899835 0.928866 0.938601 0.982515 1.000912 1.004245 1.028588 1.042346 1.043975 1.065113 1.084203 1.105164 1.131110 1.136638 1.173637 1.199915 1.221285 1.280273 1.306970 1.409648 1.525534 1.641275 1.711638 22.396608 22.502879 22.521862 22.571196 22.597855 22.637505 22.671007 31.534404 41.499130 41.542498 29.116147 29.117147 22.050136 15.957441 15.958607 15.958826 15.956010 15.957753 15.957729 15.957439 2.490914 2.825354 1.744496 1.453158 1.578601 1.417009 1.546898 1.525943 1.427812 1.755007 1.352286 1.075214 1.218806 1.399307 1.510337 1.223050 1.363303 1.426307 1.203591 1.087143 1.264592 1.406953 1.143199 1.837705 1.406973 1.774140 1.148214 2.304553 2.423082 1.652819 2.265300 1.975488 1.137586 1.232927 1.180527 1.323233 1.271036 1.184457 1.299191 1.319185 1.050685 1.099135 1.542723 1.221114 1.076226 1.472453 1.139808 1.258975 1.616428 1.511988 1.597813 1.604212 1.214209 1.434332 1.175733 1.335188 1.377695 1.779859 1.527254 1.499772 1.510832 1.948824 1.234388 1.656874 1.788220 2.133636 2.497280 1.735462 1.806981 1.805656 1.775906 1.960328 2.247461 2.847522 2.903131 1.724643 2.202412 2.430155 2.417220 2.650998 2.479542 2.476167 2.654798 2.822150 2.905136 2.540374 2.794309 2.909471 2.922724 2.986020 2.941665 3.031356 2.648918 2.612004 2.566287 2.517912 2.563097 2.614554 2.659261 2.571692 2.596455 2.698891 2.729970 2.604016 2.684543 2.785469 3.326780 3.589764 5.037120 5.367595 57.405804 57.391364 57.393750 57.403258 57.397267 57.397232 57.375131 80.072123 105.850170 105.841699 4.779480012668D+02 PT1123.500S 2017-11-20T08:00:58.000+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 O O N C C C C C C C H H H H H H H H H H H H H H H -0.260972 -0.208333 -0.089642 -0.349338 -0.391336 -0.492674 -0.629500 -0.630849 0.224901 -0.506841 0.186654 0.206385 0.230090 0.231140 0.226065 0.246005 0.228778 0.195668 0.223694 0.226206 0.195284 0.232085 0.236649 0.231301 0.238579 0.00000 -9.91716 -9.91336 -9.90704 -9.90461 -9.89291 -1.00529 -0.92764 -0.83144 -0.72484 -0.66891 -0.63165 -0.62803 -0.56400 -0.51293 -0.49898 -0.44760 -0.43658 -0.41895 -0.41496 -0.40732 -0.39473 -0.39108 -0.36891 -0.36040 -0.34165 -0.33106 -0.32745 -0.31937 -0.30839 -0.30474 -0.29533 -0.28614 -0.25623 -0.22607 -0.15693 -0.04339 0.04316 0.07595 0.08670 0.09778 0.10630 0.11236 0.12687 0.13029 0.14106 0.15099 0.15405 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-0.01865 0.34318 -0.09569 -0.37757 -0.14274 0.09044 -0.56469 0.39602 -0.52042 0.56250 -0.84939 -0.32156 0.45380 0.80372 0.40284 0.03355 -0.24864 -0.45672 0.09155 0.43454 -1.00572 1.49884 -0.26481 0.36047 -1.03815 -0.17975 0.12342 -0.03144 0.02333 0.04343 0.05884 -0.20474 -0.17048 -0.06094 0.46905 0.28888 0.02267 -0.17903 0.01822 0.00012 -0.00348 -0.01009 0.00318 0.00086 0.05879 -0.00780 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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 1.13243 0.85925 0.95464 0.88969 0.97203 1.18625 1.24997 0.15518 0.40066 0.46846 1.13254 0.85916 0.97708 0.85414 1.30277 1.05254 1.02074 0.44666 0.21636 0.37923 1.15941 0.83092 0.83324 0.73213 0.89783 0.90608 1.20246 0.07104 0.05605 0.39064 1.17437 0.81420 0.73212 0.62070 0.82123 0.88589 0.91071 0.02172 0.13781 0.21206 1.17427 0.81424 0.72452 0.61777 0.83995 0.89526 0.93145 0.05078 0.13215 0.21052 1.17424 0.81418 0.72498 0.65289 0.85289 0.90338 0.93107 0.07282 0.16068 0.20477 1.17431 0.81432 0.73466 0.68105 0.84610 0.89249 0.93217 0.14052 0.18274 0.21583 1.17429 0.81435 0.73331 0.69296 0.94630 0.83166 0.89780 0.22568 0.11921 0.19070 1.17470 0.81393 0.80825 0.25782 0.86027 0.84637 0.71154 0.04314 0.06366 0.17986 1.17437 0.81434 0.75152 0.67133 0.71896 0.93287 0.97728 0.09101 0.17025 0.20332 0.50969 0.32263 0.51651 0.27581 0.51070 0.26387 0.51278 0.25002 0.50523 0.26142 0.50866 0.24402 0.51385 0.26205 0.50871 0.30590 0.51330 0.26431 0.51326 0.26780 0.50815 0.30788 0.51505 0.24545 0.50994 0.24969 0.51319 0.25384 0.50998 0.24789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C H H H H H H H H H H H H H H H -0.268561 -0.241209 -0.079805 -0.330832 -0.390926 -0.491905 -0.614182 -0.626261 0.240470 -0.505241 0.167675 0.207682 0.225437 0.237204 0.233353 0.247315 0.224107 0.185391 0.222398 0.218943 0.183972 0.239505 0.240364 0.232976 0.242130 0.00000 6.54658201e-02 6.57554761e-01 2.26209522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1664 1.6713 0.5750 1.7753 -49.6180 -65.7578 -62.9706 1.7693 -3.2155 0.5322 9.8308 -6.3090 -3.5218 1.7693 -3.2155 0.5322 71.9333 2.4032 -11.2132 -9.6534 0.4705 -6.0428 13.6118 0.4618 -8.1676 4.6898 -2755.5088 -349.3888 -126.7798 10.5955 2.9967 -0.2837 17.8040 11.6447 21.7724 -616.3115 -570.9848 -78.7065 6.4417 5.2421 -10.3253 0 -480.3023052 6.605E-9 1.76E-5 7.3089328,-4.6905947,-2.6183381,1.3153981,-2.3906396,0.3956637 C01 [X(C7H15N1O2)] 0.0654658 0.6575548 0.2262095 @ -0.000070241 -0.000034564 0.000030509 -0.000019747 0.000036950 0.000001643 -0.000009601 -0.000006398 0.000016333 -0.000009907 -0.000001957 -0.000016148 0.000001588 -0.000001596 0.000002135 -0.000021241 0.000003287 -0.000010709 0.000007535 -0.000002214 0.000005266 0.000002863 0.000018146 0.000004886 0.000095654 -0.000004195 -0.000017307 0.000019959 -0.000018196 -0.000024072 0.000005061 0.000006117 0.000000190 0.000002020 -0.000002435 -0.000006607 -0.000002002 -0.000005794 0.000004774 0.000000998 0.000000107 0.000008108 0.000000841 0.000010634 -0.000006182 0.000001376 -0.000003080 -0.000009449 -0.000000840 -0.000003413 -0.000012730 0.000001502 0.000005157 -0.000008654 -0.000001739 -0.000003563 -0.000001019 -0.000001460 -0.000003290 0.000013844 0.000001019 0.000008036 0.000008540 0.000001614 0.000000158 0.000013125 0.000002305 0.000015816 0.000005767 -0.000001536 -0.000005008 -0.000008393 -0.000006022 -0.000008707 0.000006147 130.0804 AuxInfo=1/0/N:7,8,10,5,6,4,9,3,2,1/E:(1,2)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s2s6;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000210997 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:7,8,10,5,6,4,9,3,2,1/E:(1,2)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s2s6;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24263.inp" -scrdir="/scratch/" chk=000210997-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 000210997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000151 0.000049 0.072789 0.023632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.608045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.4046353868 130 300 130 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:7,8,10,5,6,4,9,3,2,1/E:(1,2)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s2s6;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328540 0.000000 6.195083 5.366375 0.000000 4.931198 4.420382 1.481595 0.000000 3.727953 2.949016 2.524651 1.541834 0.000000 2.402401 2.480463 3.874193 2.544420 1.543449 0.000000 7.328419 6.739907 1.477472 2.449065 3.827591 4.971788 0.000000 6.736985 5.421128 1.477482 2.472845 3.058895 4.505187 2.443598 0.000000 1.401064 1.252148 5.071283 3.901095 2.549251 1.519382 6.316819 5.446444 0.000000 1.483575 2.730847 7.468336 6.280420 4.952756 3.775515 8.684566 7.859584 2.440743 0.000000 5.163436 4.655852 2.165251 1.125367 2.183940 2.803215 2.807922 2.760561 4.148876 6.502455 0.000000 4.965742 4.948267 2.096939 1.108285 2.171252 2.722934 2.572840 3.400482 4.191481 6.399457 1.791785 0.000000 3.943721 3.196104 2.705354 2.166721 1.105820 2.187768 4.025895 3.328295 2.881684 5.071499 3.093608 2.542726 0.000000 4.054066 2.626495 2.857537 2.197099 1.104387 2.163971 4.259963 2.821421 2.691318 5.072837 2.522433 3.098410 1.776848 0.000000 2.846780 2.997518 4.152075 2.720023 2.184098 1.110634 5.093459 4.697063 2.128778 4.173603 2.513856 2.940147 3.099875 2.574001 0.000000 2.454916 3.293243 4.198671 2.872370 2.208539 1.104275 5.107208 5.112120 2.147433 3.921935 3.273090 2.603177 2.520868 3.096241 1.772439 0.000000 7.244674 6.991984 2.122699 2.674697 4.047067 4.984943 1.104823 3.398178 6.398658 8.653360 3.157944 2.315016 4.142737 4.718145 5.159609 4.877264 0.000000 7.670604 7.096995 2.181539 2.799241 4.280959 5.276499 1.120881 2.790149 6.661796 9.043548 2.695635 2.988945 4.720974 4.609201 5.159291 5.483933 1.800388 0.000000 8.226806 7.481299 2.121701 3.402577 4.627132 5.901374 1.104800 2.670481 7.166190 9.537898 3.818315 3.582578 4.663936 4.950817 6.100614 6.057963 1.787359 1.798945 0.000000 7.732667 6.362558 2.116807 3.417214 4.039991 5.532259 2.638638 1.104561 6.444178 8.829027 3.768803 4.205452 4.113701 3.821479 5.781367 6.074538 3.639001 3.068028 2.384983 0.000000 7.003647 5.678995 2.176159 2.792322 3.498929 4.750312 2.807557 1.121112 5.710683 8.126117 2.607244 3.764293 4.049675 3.130952 4.682358 5.448058 3.822706 2.692010 3.146441 1.800757 0.000000 6.216755 4.640666 2.131435 2.750950 2.730004 4.195959 3.400013 1.102564 4.865775 7.202460 3.135758 3.760719 2.899981 2.205393 4.519007 4.928131 4.230206 3.825450 3.646254 1.781670 1.800525 0.000000 2.134525 2.713315 7.768858 6.576224 5.255365 4.116359 9.014059 7.993359 2.729078 1.103131 6.646100 6.832026 5.533787 5.175589 4.302484 4.488803 9.091562 9.274703 9.875953 8.989918 8.134834 7.300772 0.000000 2.059450 3.796488 8.234511 6.986282 5.758700 4.459964 9.367458 8.747643 3.320031 1.098950 7.199593 6.961305 5.859015 6.005594 4.794877 4.379106 9.231177 9.718369 10.256459 9.725349 9.014571 8.153640 1.816941 0.000000 2.132882 2.718518 7.540312 6.503342 5.065613 4.144909 8.830617 7.872800 2.738445 1.102980 6.871129 6.670253 4.973285 5.130904 4.752752 4.314757 8.825792 9.299564 9.595034 8.765272 8.256865 7.120989 1.796458 1.816668 0.000000 C7H15NO2 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 0 130.0804 AuxInfo=1/0/N:7,8,10,5,6,4,9,3,2,1/E:(1,2)/CRV:7.3,9.1/rA:25OO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s2s6;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 4.2207884 0.4130650 0.3851143 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= 4095 NPrTT= 20355 LenC2= 3774 LenP2D= 12880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.46D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.056805491535 -480.132770523640 -0.075965032105 -480.173574035023 -0.040803511382 -479.854244737666 0.319329297356 -480.278134965414 -0.423890227748 -480.300512096785 -0.022377131371 -480.302147082036 -0.001634985251 -480.302209481642 -0.000062399607 -480.302217156701 -0.000007675059 -480.302252061846 -0.000034905144 -480.302252123798 -0.000000061953 -480.302252134609 -0.000000010811 -480.302252147122 -0.000000012513 -480.302252153415 -0.000000006293 -480.302252153539 -0.000000000124 -480.302252153552 -0.000000000013 -480.302252154 16 4.779482007859e+02 -2.191834570932e+03 6.981794826057e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388205. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.62D-15 1.28D-09 XBig12= 9.79D+01 4.61D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.62D-15 1.28D-09 XBig12= 5.17D+01 1.78D+00. 75 vectors produced by pass 2 Test12= 4.62D-15 1.28D-09 XBig12= 1.50D-01 4.23D-02. 75 vectors produced by pass 3 Test12= 4.62D-15 1.28D-09 XBig12= 4.66D-05 6.88D-04. 31 vectors produced by pass 4 Test12= 4.62D-15 1.28D-09 XBig12= 1.34D-09 5.85D-06. 3 vectors produced by pass 5 Test12= 4.62D-15 1.28D-09 XBig12= 7.25D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-15 Solved reduced A of dimension 334 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.715 1.459 84.795 1.165 -0.531 69.033 148.354 6.270 156.872 1.550 -0.583 113.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660.200S 2017-11-20T08:04:02.000+01:00 -18.80574 -18.75891 -13.98574 -10.02644 -9.94919 -9.91716 -9.91335 -9.90704 -9.90461 -9.89290 -1.00528 -0.92763 -0.83144 -0.72484 -0.66891 -0.63165 -0.62803 -0.56400 -0.51293 -0.49898 -0.44760 -0.43658 -0.41895 -0.41495 -0.40731 -0.39473 -0.39108 -0.36891 -0.36040 -0.34165 -0.33106 -0.32744 -0.31937 -0.30838 -0.30474 -0.29532 -0.28614 -0.25623 -0.22607 -0.15693 -0.04339 0.04316 0.07596 0.08670 0.09778 0.10630 0.11236 0.12686 0.13029 0.14106 0.15099 0.15405 0.16207 0.16865 0.17079 0.18179 0.18912 0.19416 0.19611 0.20864 0.22124 0.22391 0.22715 0.23673 0.24462 0.25789 0.26508 0.27276 0.28675 0.29455 0.30717 0.32447 0.32970 0.34645 0.35386 0.36717 0.38230 0.38897 0.40934 0.43169 0.43545 0.45438 0.46282 0.50429 0.51740 0.54518 0.61602 0.65802 0.67400 0.70363 0.74457 0.78799 0.81280 0.82852 0.84289 0.85636 0.87206 0.89984 0.92887 0.93861 0.98252 1.00092 1.00425 1.02859 1.04234 1.04398 1.06511 1.08420 1.10516 1.13111 1.13664 1.17363 1.19992 1.22129 1.28028 1.30698 1.40966 1.52555 1.64128 1.71163 22.39661 22.50287 22.52187 22.57120 22.59786 22.63751 22.67102 31.53440 41.49913 41.54251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C H H H H H H H H H H H H H H H -0.268551 -0.241223 -0.079796 -0.330725 -0.390749 -0.491970 -0.614215 -0.626193 0.240451 -0.505206 0.167611 0.207642 0.225377 0.237155 0.233366 0.247328 0.224103 0.185400 0.222398 0.218924 0.183955 0.239471 0.240358 0.232968 0.242120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.268551 -0.241223 -0.079796 0.044528 0.071784 -0.011276 0.017686 0.016157 0.240451 0.210240 0.00000 -6.87409214e-02 -6.07476134e-01 3.37670491e-01 1.18714708e+02 1.45917407e+00 8.47945282e+01 1.16465863e+00 -5.31374200e-01 6.90328135e+01 -16.3855 -7.5979 -4.0673 -0.0008 -0.0007 -0.0005 16.9634 38.4967 66.6385 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 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