Gaussian 09 GINC-KIMIK2065 CBGUSER 000231347 EM64L-G09RevD.01 3-Jan-2018 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 168.10849999999994 0 1 AuxInfo=1/0/N:12,10,11,8,7,6,5,9,13,4,3,1,2/CRV:1.3,3.3,8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s8;s7;s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s3;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30658.inp" -scrdir="/scratch/" chk=000231347.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231347 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 9 13 9 13 25 13 28 29 6 7 9 14 8 15 16 11 17 18 10 19 20 21 22 23 12 24 26 27 1.2083 1.209 1.4253 1.4426 1.0227 1.4119 1.0075 1.0139 1.5388 1.5374 1.5324 1.1251 1.5356 1.1084 1.1072 1.5008 1.1087 1.1143 1.5258 1.1081 1.1108 1.0971 1.0954 1.0963 1.3312 1.0933 1.0813 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 13 13 13 28 6 6 6 7 7 9 5 5 5 8 8 15 5 5 5 11 11 17 6 6 6 10 10 19 1 1 3 8 8 8 21 21 22 7 7 12 11 11 26 2 2 3 3 3 3 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 11 11 11 12 12 12 13 13 13 13 25 25 28 29 29 7 9 14 9 14 14 8 15 16 15 16 16 11 17 18 17 18 18 10 19 20 19 20 20 3 5 5 21 22 23 22 23 23 12 24 24 26 27 27 3 4 4 123.6652 118.6477 117.6565 121.0648 116.3694 114.2695 111.2758 109.9426 108.5219 112.957 108.3096 105.5734 112.0538 109.1836 110.54 109.4857 109.6806 105.6932 112.7451 110.7035 108.7592 111.2508 108.4153 104.5865 111.4576 110.1352 110.1435 109.8787 109.6501 105.4008 121.3399 123.0512 115.5963 110.8681 111.9545 111.7216 107.3359 107.0646 107.6499 123.302 115.093 121.5986 122.9364 124.2814 112.7795 124.2404 122.1656 113.3487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 13 13 25 25 9 9 25 25 28 28 29 29 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 7 7 14 14 5 5 5 15 15 15 16 16 16 5 5 17 17 18 18 6 6 6 19 19 19 20 20 20 7 7 24 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 1 5 1 5 2 4 2 4 2 3 2 3 8 15 16 8 15 16 8 15 16 11 17 18 11 17 18 11 17 18 1 3 1 3 1 3 10 19 20 10 19 20 10 19 20 12 24 12 24 12 24 21 22 23 21 22 23 21 22 23 26 27 26 27 -15.9973 165.254 166.0629 -12.6858 -38.1709 147.427 139.7879 -34.6142 157.8168 -27.6496 11.2833 -174.1831 172.3299 50.8625 -64.9986 -61.7572 176.7754 60.9144 53.2517 -68.2157 175.9233 173.5426 48.1911 -66.1829 49.3169 -76.0345 169.5915 -67.2525 167.396 53.022 107.3874 -73.8876 -127.6599 51.0651 -9.4805 169.2444 -178.1535 -55.9284 59.9061 -56.8599 65.3652 -178.8002 58.6888 -179.0861 -63.2516 -147.1835 33.7265 -22.1295 158.7806 92.3447 -86.7453 -179.847 60.3183 -60.5111 57.7801 -62.0545 177.1161 -57.6219 -177.4565 61.7141 -178.7251 0.6248 0.3073 179.6573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5704 LenP2D= 19121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.12D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00271 0.00364 0.00405 0.00432 0.00629 0.01035 0.01178 0.01302 0.01507 0.01684 0.01701 0.03000 0.03076 0.03300 0.03395 0.03592 0.03698 0.04141 0.04779 0.04870 0.05124 0.05203 0.05499 0.05561 0.05648 0.06280 0.08194 0.08613 0.09820 0.12106 0.12469 0.13161 0.14440 0.15723 0.15986 0.15994 0.16001 0.16005 0.16021 0.16071 0.16367 0.18573 0.19791 0.20460 0.21718 0.21853 0.22994 0.23929 0.24874 0.25864 0.26141 0.27017 0.28855 0.29351 0.29913 0.31000 0.31301 0.32114 0.32559 0.32747 0.32795 0.32870 0.32928 0.33583 0.34039 0.34127 0.34289 0.34457 0.35967 0.36136 0.37774 0.39275 0.40535 0.43256 0.45494 0.46097 0.46981 0.59790 0.83449 1.00566 RFO step: Lambda=-4.00789757D-08. 1 2 3 0.00183441 0.00000193 0.00000000 0.00000078 0.00000026 0.00000026 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 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.37606 2.36835 2.66518 2.70860 1.93570 2.63762 1.92582 1.92367 2.96108 2.94477 2.92253 2.09538 2.91939 2.09838 2.09666 2.86772 2.09580 2.09741 2.91756 2.09626 2.08659 2.08831 2.09239 2.09094 2.56888 2.08139 2.07042 2.07582 2.20262 2.03467 2.04124 2.14508 2.04059 2.07879 1.91030 1.89490 1.87879 2.03955 1.89624 1.83715 2.00591 1.87881 1.90431 1.90071 1.91208 1.85596 2.01978 1.92792 1.84933 1.92695 1.88556 1.84381 1.95368 1.90171 1.90966 1.91497 1.92556 1.85554 2.14831 2.11743 2.01710 1.93894 1.94591 1.93631 1.88138 1.87846 1.88004 2.18520 2.02037 2.07742 2.12134 2.12341 2.03769 2.18049 2.15314 1.94861 -0.18526 2.92845 2.84905 -0.32042 -0.49922 2.68772 2.75000 -0.34624 2.90115 -0.28496 -0.03155 3.06552 2.77282 0.65192 -1.35524 -1.26561 2.89668 0.88952 0.71479 -1.40610 2.86992 3.12706 0.92165 -1.06726 0.96499 -1.24043 3.05386 -1.10904 2.96873 0.97983 1.20874 -1.90551 -2.90454 0.26440 -0.79897 2.36997 3.12901 -1.03302 0.98894 -1.04523 1.07592 3.09788 0.97802 3.09917 -1.16205 -2.41498 0.74789 -0.20907 2.95379 1.79923 -1.32109 3.13015 1.03123 -1.06422 1.01665 -1.08227 3.10547 -1.02204 -3.12096 1.06678 -3.09996 -0.00153 0.01972 3.11815 0.00002 0.00003 0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00007 -0.00003 0.00007 0.00004 0.00005 -0.00001 0.00005 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00006 -0.00005 0.00005 -0.00002 0.00001 -0.00001 -0.00006 -0.00004 -0.00008 0.00000 0.00012 0.00003 -0.00003 0.00007 0.00005 -0.00002 -0.00005 -0.00005 0.00000 0.00006 0.00002 -0.00010 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00007 -0.00008 0.00001 0.00006 0.00003 -0.00010 0.00003 0.00000 -0.00003 0.00020 0.00040 -0.00003 0.00018 -0.00011 -0.00018 0.00011 0.00005 -0.00017 -0.00011 0.00012 0.00018 0.00009 0.00007 0.00006 0.00015 0.00014 0.00013 0.00008 0.00007 0.00005 0.00015 0.00008 0.00013 0.00020 0.00013 0.00018 0.00015 0.00007 0.00012 -0.00023 -0.00042 -0.00026 -0.00046 -0.00018 -0.00037 0.00015 0.00015 0.00015 0.00022 0.00022 0.00022 0.00016 0.00016 0.00016 0.00047 0.00044 0.00055 0.00052 0.00056 0.00052 -0.00004 -0.00003 -0.00006 -0.00003 -0.00002 -0.00005 -0.00001 0.00001 -0.00002 -0.00001 -0.00010 0.00002 -0.00007 0.00003 0.00003 -0.00005 0.00005 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00009 0.00019 0.00002 0.00001 -0.00001 0.00001 -0.00005 -0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00020 0.00008 0.00007 0.00002 0.00016 -0.00001 -0.00003 -0.00009 -0.00006 0.00005 0.00005 0.00002 -0.00007 -0.00003 -0.00003 0.00011 -0.00008 -0.00005 -0.00004 -0.00013 0.00020 -0.00001 0.00000 -0.00005 -0.00004 0.00002 0.00009 0.00000 -0.00004 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00006 -0.00002 -0.00002 0.00002 0.00004 0.00008 -0.00013 0.00028 0.00049 0.00026 0.00047 0.00012 0.00037 0.00014 0.00039 -0.00035 -0.00059 -0.00004 -0.00029 -0.00063 -0.00061 -0.00062 -0.00053 -0.00052 -0.00052 -0.00052 -0.00051 -0.00051 0.00045 0.00048 0.00031 0.00023 0.00026 0.00009 0.00039 0.00043 0.00025 -0.00156 -0.00177 -0.00141 -0.00162 -0.00159 -0.00180 0.00060 0.00054 0.00062 0.00065 0.00060 0.00067 0.00056 0.00051 0.00058 0.00056 0.00073 0.00050 0.00067 0.00065 0.00082 0.00003 0.00002 0.00004 0.00006 0.00005 0.00007 -0.00003 -0.00005 -0.00002 0.00020 -0.00017 0.00002 -0.00035 0.00000 0.00000 -0.00003 0.00011 0.00000 0.00005 0.00004 0.00002 0.00002 0.00014 0.00025 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 0.00007 -0.00005 0.00009 -0.00006 -0.00019 0.00007 0.00001 -0.00002 0.00009 -0.00001 0.00009 -0.00007 -0.00009 0.00012 0.00010 0.00000 -0.00012 -0.00008 -0.00003 0.00017 -0.00006 -0.00015 -0.00003 -0.00013 0.00020 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00007 0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00005 0.00005 0.00001 -0.00008 0.00007 0.00008 -0.00016 0.00048 0.00089 0.00024 0.00065 0.00001 0.00020 0.00025 0.00044 -0.00051 -0.00070 0.00008 -0.00011 -0.00054 -0.00054 -0.00056 -0.00038 -0.00037 -0.00039 -0.00044 -0.00044 -0.00046 0.00060 0.00056 0.00044 0.00043 0.00039 0.00026 0.00054 0.00050 0.00037 -0.00179 -0.00220 -0.00168 -0.00208 -0.00177 -0.00218 0.00075 0.00070 0.00077 0.00087 0.00082 0.00089 0.00072 0.00067 0.00074 0.00103 0.00117 0.00106 0.00120 0.00121 0.00135 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00005 0.00019 -0.00027 0.00005 -0.00041 2.37605 2.36835 2.66515 2.70871 1.93570 2.63767 1.92586 1.92369 2.96111 2.94490 2.92278 2.09539 2.91941 2.09838 2.09668 2.86769 2.09576 2.09738 2.91756 2.09628 2.08659 2.08833 2.09242 2.09095 2.56889 2.08142 2.07044 2.07589 2.20258 2.03475 2.04118 2.14489 2.04066 2.07880 1.91028 1.89499 1.87878 2.03964 1.89617 1.83706 2.00603 1.87891 1.90431 1.90059 1.91200 1.85593 2.01995 1.92786 1.84918 1.92692 1.88543 1.84401 1.95366 1.90170 1.90964 1.91494 1.92557 1.85561 2.14835 2.11739 2.01710 1.93893 1.94593 1.93632 1.88137 1.87846 1.88002 2.18526 2.02036 2.07737 2.12139 2.12342 2.03761 2.18056 2.15322 1.94845 -0.18478 2.92934 2.84929 -0.31977 -0.49921 2.68792 2.75025 -0.34581 2.90064 -0.28565 -0.03148 3.06541 2.77227 0.65138 -1.35580 -1.26599 2.89630 0.88913 0.71435 -1.40655 2.86946 3.12767 0.92221 -1.06682 0.96542 -1.24004 3.05412 -1.10850 2.96923 0.98020 1.20695 -1.90770 -2.90621 0.26232 -0.80074 2.36779 3.12976 -1.03233 0.98971 -1.04436 1.07674 3.09877 0.97874 3.09984 -1.16131 -2.41395 0.74906 -0.20802 2.95499 1.80044 -1.31974 3.13014 1.03122 -1.06424 1.01668 -1.08224 3.10549 -1.02208 -3.12100 1.06673 -3.09977 -0.00180 0.01977 3.11774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.005946 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.457730e-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 R27 R28 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 9 13 9 13 25 13 28 29 6 7 9 14 8 15 16 11 17 18 10 19 20 21 22 23 12 24 26 27 1.2574 1.2533 1.4104 1.4333 1.0243 1.3958 1.0191 1.018 1.5669 1.5583 1.5465 1.1088 1.5449 1.1104 1.1095 1.5175 1.1091 1.1099 1.5439 1.1093 1.1042 1.1051 1.1072 1.1065 1.3594 1.1014 1.0956 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 13 13 13 28 6 6 6 7 7 9 5 5 5 8 8 15 5 5 5 11 11 17 6 6 6 10 10 19 1 1 3 8 8 8 21 21 22 7 7 12 11 11 26 2 2 3 3 3 3 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 11 11 11 12 12 12 13 13 13 13 25 25 28 29 29 7 9 14 9 14 14 8 15 16 15 16 16 11 17 18 17 18 18 10 19 20 19 20 20 3 5 5 21 22 23 22 23 23 12 24 24 26 27 27 3 4 4 126.2011 116.5777 116.9542 122.9042 116.9171 119.106 109.452 108.5699 107.6467 116.8575 108.6464 105.2607 114.93 107.6479 109.1089 108.9028 109.5539 106.3387 115.725 110.4617 105.9588 110.4063 108.0344 105.6427 111.9374 108.9597 109.4154 109.7198 110.3266 106.3145 123.0891 121.3198 115.5713 111.0928 111.4923 110.9426 107.795 107.6278 107.7181 125.2025 115.7589 119.0277 121.5437 121.6621 116.7508 124.9331 123.3659 111.6472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 13 13 25 25 9 9 25 25 28 28 29 29 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 7 7 14 14 5 5 5 15 15 15 16 16 16 5 5 17 17 18 18 6 6 6 19 19 19 20 20 20 7 7 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 9 9 9 9 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,10,11,8,7,6,5,9,13,4,3,1,2/CRV:1.3,3.3,8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s8;s7;s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s3;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.986267 0.000000 2.298480 2.346395 0.000000 4.094384 2.296229 2.385200 0.000000 2.414102 4.405458 2.503440 4.869531 0.000000 3.372192 4.710713 3.139749 5.425772 1.538801 0.000000 3.545604 5.262380 2.986610 5.050390 1.537367 2.539337 0.000000 3.410996 4.686933 3.829029 5.999378 2.549570 1.535561 3.907064 0.000000 1.208271 3.004597 1.425344 3.671045 1.532420 2.514918 2.559217 3.019869 0.000000 4.867147 5.615990 4.983235 6.962511 3.903303 2.529833 5.063621 1.525771 4.425680 0.000000 3.656812 5.504706 3.320614 4.982891 2.529823 3.882895 1.500792 5.078493 2.955251 6.381915 0.000000 4.692778 6.071789 3.922309 5.034317 3.726433 4.953575 2.493662 6.244531 3.965233 7.476737 1.331207 0.000000 2.875207 1.208997 1.442625 1.411912 3.859588 4.350105 4.416064 4.720202 2.528335 5.746489 4.567612 4.991807 0.000000 2.500462 5.057446 3.401186 5.727342 1.125071 2.175690 2.171642 2.731555 2.130689 4.150737 2.831861 4.152687 4.650785 0.000000 4.321660 5.805753 4.102056 6.370236 2.171922 1.108360 2.703848 2.172983 3.473618 2.748524 4.150182 5.185461 5.382376 2.552336 0.000000 3.791275 4.395455 2.862177 4.898800 2.188453 1.107187 2.836822 2.174616 2.774932 2.765616 4.184069 5.041441 3.961998 3.104711 1.765839 0.000000 4.104492 5.187081 2.875294 4.689001 2.190396 2.708786 1.108685 4.196096 2.957387 5.146984 2.165115 2.666681 4.241940 3.096691 2.876722 2.560102 0.000000 4.395119 6.295248 4.058479 6.148555 2.169551 2.823113 1.114288 4.182152 3.500000 5.191007 2.133211 3.021154 5.497934 2.440705 2.534765 3.278367 1.758711 0.000000 3.484436 5.320167 4.457258 6.702237 2.770891 2.181093 4.158785 1.108057 3.359915 2.169217 5.192703 6.459370 5.385185 2.480181 2.548902 3.095395 4.693811 4.287001 0.000000 2.836655 3.751640 3.372492 5.340916 2.803466 2.183245 4.260641 1.110783 2.661053 2.168330 5.240362 6.363194 3.986424 3.068560 3.097116 2.538546 4.515513 4.774493 1.765039 0.000000 5.280339 5.948705 5.682471 7.560369 4.715627 3.487922 5.999165 2.173540 5.060428 1.097133 7.238973 8.381016 6.279383 4.818607 3.761492 3.773548 6.155589 6.149289 2.501436 2.498270 0.000000 5.581084 6.576298 5.669373 7.748803 4.227279 2.805689 5.190512 2.185793 5.057456 1.095428 6.585072 7.672677 6.586073 4.384879 2.569148 3.137348 5.285465 5.084589 2.543925 3.095299 1.766321 0.000000 5.194414 5.379112 4.856114 6.599610 4.244018 2.804070 5.268640 2.183532 4.616207 1.096251 6.618025 7.587187 5.494143 4.738375 3.113225 2.585949 5.124200 5.499452 3.093673 2.536712 1.763902 1.769162 0.000000 3.285450 5.568039 3.640077 5.335293 2.683867 4.187508 2.199864 5.132918 2.940618 6.551400 1.093306 2.119577 4.779949 2.590990 4.519160 4.688362 3.091090 2.710199 5.047772 5.224973 7.295134 6.798263 6.925804 0.000000 3.184421 3.154290 1.022660 2.589041 2.634346 3.132592 2.646820 4.144318 2.115442 5.157352 3.115272 3.512044 2.120518 3.682246 3.924900 2.640632 2.189541 3.686113 4.856534 3.906916 5.991482 5.711581 4.923549 3.727329 0.000000 5.198674 6.580003 4.623496 5.424268 4.600668 5.927232 3.492574 7.138767 4.660692 8.435666 2.122906 1.081340 5.516390 4.894996 6.194397 6.053518 3.740119 3.978062 7.282684 7.184667 9.298344 8.663204 8.575910 2.492112 4.329952 0.000000 5.362388 6.355537 4.163027 5.078042 4.160438 5.144344 2.786986 6.551053 4.471109 7.638361 2.134634 1.079605 5.205279 4.770743 5.301355 5.034740 2.532034 3.239350 6.903824 6.715815 8.609629 7.789979 7.619642 3.104064 3.509592 1.799683 0.000000 4.367193 3.171890 2.596498 1.007533 4.891641 5.617651 4.776936 6.397777 3.846326 7.433166 4.504571 4.329130 2.115823 5.746587 6.466865 5.126154 4.388844 5.858880 7.050777 5.863759 8.120623 8.125693 7.113326 4.936802 2.556125 4.633498 4.319619 0.000000 4.746472 2.515675 3.301194 1.013925 5.793696 6.318534 6.046001 6.755791 4.502382 7.671063 5.919398 5.930571 2.072009 6.603037 7.298388 5.784507 5.702768 7.148926 7.453690 5.996729 8.180278 8.520333 7.272728 6.198783 3.589057 6.219793 5.987253 1.697926 0.000000 0.7347451 0.6011301 0.3852536 -10.00802 -9.91888 -9.91587 -9.91402 -9.90112 -9.89720 -9.88684 -9.87527 -0.99698 -0.97743 -0.85690 -0.82161 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1.14549 1.17194 1.20687 1.23308 1.25291 1.30202 1.32007 1.36832 1.44080 1.48820 1.64771 1.74221 22.38076 22.39361 22.47152 22.55705 22.59741 22.63441 22.67470 22.68634 22.70430 31.42357 31.48628 41.53311 41.57145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74393 -18.74376 -14.03400 -14.02329 -10.04029 -10.00802 -9.91888 -9.91587 -9.91402 -9.90112 -9.89720 -9.88684 -9.87527 -0.99698 -0.97743 -0.85690 -0.82161 -0.76107 -0.72047 -0.68108 -0.61979 -0.60834 -0.56071 -0.53301 -0.52238 -0.51258 -0.51059 -0.47128 -0.44490 -0.41985 -0.41514 -0.40368 -0.39256 -0.38180 -0.37130 -0.36669 -0.36341 -0.34952 -0.33909 -0.33126 -0.31864 -0.31002 -0.29884 -0.28267 -0.27846 -0.24632 -0.24201 -0.23661 -0.22688 -0.20424 -0.04990 -0.02995 0.00273 0.03612 0.07009 0.08781 0.09261 0.10073 0.10629 0.11441 0.11835 0.12977 0.13989 0.14105 0.15034 0.15457 0.16618 0.17718 0.18082 0.18527 0.18760 0.20303 0.20954 0.21548 0.22761 0.23936 0.24223 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0.37025 -0.07086 0.43659 0.15128 -0.10047 -0.03010 0.14109 -0.13976 0.04799 0.18123 -0.11021 0.08428 0.03562 0.11447 -0.42889 -0.44540 -0.06026 -0.34305 0.03610 -0.15627 -0.09740 -0.02035 0.00425 -0.01841 0.00677 -0.00909 0.00488 0.00835 -0.00797 0.00401 -0.04641 -0.01139 -0.01387 -0.00662 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85920 0.97471 0.83195 1.12966 1.18604 1.09598 0.37572 0.36768 0.21274 1.13245 0.85923 0.97587 0.82760 1.21420 1.12692 1.07019 0.38215 0.27221 0.32278 1.15918 0.83111 0.82503 0.72432 1.11948 0.99941 0.99453 0.41189 0.21312 0.18884 1.15918 0.83126 0.83036 0.72991 0.98989 0.99879 1.14286 0.25512 0.20985 0.47670 1.17429 0.81402 0.72286 0.60506 0.87146 0.85730 0.90895 0.03793 0.05083 0.13687 1.17430 0.81417 0.72403 0.63221 0.86741 0.90731 0.88553 0.09368 0.15372 0.14681 1.17426 0.81416 0.72432 0.65573 0.89392 0.89605 0.89189 0.14636 0.19456 0.13858 1.17426 0.81427 0.72269 0.61523 0.87650 0.90473 0.88675 0.07490 0.15949 0.13304 1.17454 0.81395 0.79217 0.28343 0.78920 0.85002 0.84738 0.10931 0.09135 0.04068 1.17422 0.81434 0.72566 0.67744 0.88983 0.91929 0.91184 0.16480 0.21945 0.21366 1.17446 0.81409 0.76226 0.43243 0.89625 0.75618 0.93832 -0.00976 0.18521 0.05154 1.17439 0.81425 0.75306 0.58470 0.93075 0.77603 0.93557 0.18272 0.27575 0.20848 1.17449 0.81438 0.79407 0.14736 0.83528 0.85302 0.80489 0.10009 0.12166 0.11314 0.50498 0.25440 0.51349 0.28408 0.51363 0.29047 0.51421 0.29401 0.50670 0.25780 0.51359 0.28581 0.51202 0.24738 0.51422 0.26013 0.51546 0.27643 0.51480 0.27035 0.51660 0.23898 0.49301 0.19166 0.51937 0.25498 0.52132 0.25384 0.49965 0.19240 0.49300 0.17266 -1.5214 -3.4478 4.3640 5.7660 -65.1983 -87.2220 -81.8983 -4.8561 -5.6159 5.3739 12.9079 -9.1158 -3.7921 -4.8561 -5.6159 5.3739 -86.4261 -30.1291 -19.1893 -22.8948 16.3703 0.7123 -17.7395 -13.9627 -2.2332 -8.7155 -1969.1917 -1720.0023 -404.4466 -107.8009 11.4702 -84.4415 67.7929 74.2568 22.4460 -516.7551 -400.3702 -325.2922 30.7387 2.8328 -0.5843 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 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,10,11,8,7,6,5,9,13,4,3,1,2/CRV:1.3,3.3,8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s8;s7;s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s3;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992806 0.000000 2.346549 2.383774 0.000000 4.207818 2.333029 2.340640 0.000000 2.448330 4.482910 2.502759 4.814485 0.000000 3.084664 4.997241 3.480175 5.768537 1.566937 0.000000 3.797819 5.195302 2.883124 4.853502 1.558303 2.551450 0.000000 3.137376 5.458634 4.421767 6.681472 2.623482 1.544877 3.931064 0.000000 1.257354 3.033428 1.410353 3.656134 1.546537 2.527951 2.645299 3.197676 0.000000 4.481632 6.407164 5.631730 7.797425 3.984967 2.559775 5.084186 1.543909 4.556492 0.000000 4.292685 5.426897 3.065529 4.521731 2.604626 3.948737 1.517531 5.191704 3.182084 6.478858 0.000000 5.282744 5.770941 3.560653 4.346492 3.794941 5.033397 2.555242 6.381203 4.128756 7.592018 1.359391 0.000000 2.952229 1.253275 1.433327 1.395769 3.871741 4.669380 4.292680 5.423294 2.536020 6.518347 4.327301 4.556240 0.000000 2.627792 5.154528 3.271441 5.509467 1.108829 2.176743 2.182365 2.714300 2.126972 4.189833 2.881958 4.214184 4.585324 0.000000 4.132594 5.998164 4.293412 6.542667 2.177913 1.110415 2.583681 2.175122 3.467004 2.793268 4.064483 5.112200 5.562824 2.624102 0.000000 3.294454 4.521162 3.284524 5.384558 2.196489 1.109507 2.932093 2.182890 2.679871 2.772400 4.319768 5.192671 4.284313 3.079924 1.776850 0.000000 4.224379 5.052212 2.886600 4.644789 2.206042 2.738012 1.109050 4.263212 3.007917 5.194972 2.169458 2.698156 4.158369 3.102701 2.728785 2.700814 0.000000 4.572147 6.241605 3.968706 5.959517 2.147386 2.736741 1.109902 4.023591 3.541232 5.042211 2.139549 3.142213 5.386666 2.431608 2.328974 3.317621 1.767962 0.000000 3.516110 6.187005 4.968465 7.270798 2.859318 2.175031 4.118314 1.109292 3.635944 2.184022 5.249197 6.539129 6.063465 2.510726 2.507535 3.093309 4.683416 4.023160 0.000000 2.410093 4.745688 4.102908 6.227702 2.845054 2.177137 4.333837 1.104178 2.852922 2.187972 5.425996 6.585441 4.893141 2.936512 3.087789 2.554485 4.670812 4.659174 1.771408 0.000000 4.943814 6.978023 6.416908 8.548717 4.812154 3.523573 6.028798 2.198384 5.256207 1.105087 7.359314 8.526683 7.217560 4.848529 3.802119 3.795969 6.226110 5.977837 2.526618 2.535311 0.000000 5.286911 7.229678 6.196133 8.410198 4.303985 2.825300 5.142673 2.205059 5.169871 1.107247 6.594765 7.685945 7.207293 4.486670 2.603159 3.118702 5.224167 4.878975 2.557820 3.116101 1.787487 0.000000 4.616128 6.032146 5.524015 7.523001 4.297471 2.831516 5.325211 2.197532 4.648847 1.106476 6.743417 7.733272 6.248915 4.740209 3.177611 2.588645 5.222440 5.426990 3.109387 2.550021 1.784960 1.787734 0.000000 4.225849 5.726423 3.475964 4.924575 2.838240 4.316583 2.229081 5.319573 3.335978 6.724090 1.101422 2.124645 4.687243 2.700309 4.496864 4.875695 3.125476 2.656144 5.184714 5.480194 7.493115 6.889767 7.120224 0.000000 3.213336 3.234699 1.024328 2.471539 2.606098 3.692357 2.385002 4.882106 2.081121 6.071253 2.346123 2.614796 2.105867 3.415694 4.283241 3.526921 2.272502 3.490972 5.365515 4.765671 6.948767 6.479361 5.993665 2.985308 0.000000 5.931464 6.318542 4.256516 4.646586 4.677789 6.019221 3.550275 7.295018 4.874690 8.572622 2.146311 1.095618 5.078452 4.948282 6.126153 6.223674 3.789241 4.072659 7.378075 7.436601 9.469307 8.691343 8.748318 2.467253 3.374462 0.000000 5.733787 5.858718 3.769504 4.381070 4.171884 5.167810 2.827304 6.627811 4.510679 7.686591 2.149941 1.098476 4.664038 4.800419 5.178010 5.127242 2.521312 3.394285 6.925321 6.881826 8.689023 7.729886 7.700129 3.115307 2.747983 1.868276 0.000000 4.573062 3.244971 2.541689 1.019100 4.795272 5.921262 4.567024 6.957358 3.853561 8.152237 3.957324 3.581370 2.128888 5.427249 6.581606 5.653234 4.420843 5.638982 7.444779 6.615122 8.951240 8.672610 7.970547 4.353947 2.305619 3.738574 3.679023 0.000000 4.927527 2.549861 3.271101 1.017964 5.770317 6.644238 5.858054 7.482117 4.531619 8.534382 5.526778 5.274657 2.066604 6.462801 7.453704 6.184302 5.598863 6.964149 8.116980 6.949481 9.245003 9.199054 8.182115 5.909326 3.473330 5.492553 5.249918 1.756149 0.000000 0.8661844 0.5113543 0.3519517 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5673 LenP2D= 19000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.10D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -611.304564986414 -611.152786890897 0.151778095517 -611.560790490116 -0.408003599220 -611.632776193978 -0.071985703861 -611.701899796377 -0.069123602399 -611.713281024494 -0.011381228117 -611.713773572365 -0.000492547871 -611.713872466426 -0.000098894061 -611.713876122401 -0.000003655975 -611.713849423761 0.000026698640 -611.713849281014 0.000000142747 -611.713849672181 -0.000000391167 -611.713849717723 -0.000000045542 -611.713849744498 -0.000000026776 -611.713849745404 -0.000000000906 -611.713849745446 -0.000000000042 -611.713849745454 -0.000000000008 -611.713849745 17 6.092817272049e+02 -3.061931145920e+03 1.023660957984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.98562075e-01 -1.35647002e+00 1.71693962e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004880247 0.023427830 -0.068490079 0.025451931 0.048855768 -0.037178067 0.000000503 -0.002038288 0.003728119 0.005473418 -0.005267406 -0.007397043 0.004270091 -0.006176826 -0.004217397 0.004133376 -0.000445859 -0.001575449 0.006249212 -0.005935786 0.004763989 -0.001729017 0.003950446 -0.002264610 -0.001957818 -0.017430815 0.058494144 0.004681384 0.004735500 -0.002457537 0.014377493 0.004113479 -0.004868461 -0.023775948 -0.007110760 0.004390047 -0.025333632 -0.039900583 0.038406279 -0.003946378 0.006422170 0.008119920 0.000368624 -0.001437015 -0.000808186 -0.001386786 0.001459878 0.000801104 -0.001614133 -0.000122671 0.000825394 0.001414097 0.003432277 -0.001278790 -0.000520106 -0.001533291 0.000529169 0.000773944 -0.001912856 0.001351491 0.003566037 0.003326516 -0.002964705 0.003498727 -0.006241967 0.001859504 -0.002190026 0.002980882 0.005540650 -0.002871755 -0.001451566 -0.004470660 -0.000830453 -0.000376221 -0.000172805 -0.007984875 -0.002838538 -0.008155622 0.005409706 0.001861926 0.013127147 -0.003141016 -0.013002879 0.003725276 0.002493643 0.008656656 0.000637176 0.068490079 0.014907815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -611.726209726527 -611.726396375982 -0.000186649455 -611.726394322446 0.000002053536 -611.726397376147 -0.000003053701 -611.726515196620 -0.000117820473 -611.726515029090 0.000000167530 -611.726515347938 -0.000000318849 -611.726515399639 -0.000000051701 -611.726515424462 -0.000000024823 -611.726515426546 -0.000000002084 -611.726515426601 -0.000000000055 -611.726515426602 -0.000000000002 -611.726515426609 -0.000000000007 -611.726515427 13 6.087031915416e+02 -3.040727322904e+03 1.013416953815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.739859 -18.737220 -14.039176 -14.027892 -10.038989 -10.009519 -9.934400 -9.925815 -9.924689 -9.918948 -9.901710 -9.882059 -9.876040 -0.971392 -0.946484 -0.859627 -0.821794 -0.758879 -0.719678 -0.679926 -0.623279 -0.613783 -0.562214 -0.531890 -0.523817 -0.516028 -0.511734 -0.475567 -0.450822 -0.425497 -0.410159 -0.396620 -0.390081 -0.386190 -0.369022 -0.359499 -0.354948 -0.346822 -0.338445 -0.329778 -0.322438 -0.308597 -0.290097 -0.283081 -0.277403 -0.255029 -0.238937 -0.234857 -0.221345 -0.196190 -0.059316 -0.049395 0.010210 0.038057 0.072393 0.082122 0.090318 0.094784 0.099896 0.112477 0.116473 0.127146 0.136617 0.137628 0.144966 0.150284 0.156850 0.167039 0.171560 0.177798 0.187177 0.194619 0.203444 0.216101 0.224707 0.235704 0.239708 0.247718 0.252856 0.266251 0.273019 0.280928 0.285933 0.292284 0.300972 0.314777 0.323431 0.331078 0.341514 0.352484 0.353477 0.367164 0.374036 0.379417 0.385680 0.408535 0.421557 0.447975 0.453953 0.470391 0.481174 0.486005 0.497745 0.507524 0.509440 0.537483 0.541043 0.555999 0.569164 0.579417 0.598709 0.662550 0.700632 0.742323 0.747024 0.758427 0.794541 0.806865 0.820476 0.844664 0.853384 0.877355 0.895371 0.917411 0.931242 0.947025 0.962347 0.972033 1.003736 1.023467 1.046561 1.058826 1.079066 1.083083 1.095086 1.113008 1.150302 1.154775 1.191282 1.214341 1.230106 1.256064 1.283529 1.310075 1.365177 1.439368 1.476598 1.655251 1.743535 22.375054 22.397527 22.445160 22.548569 22.596303 22.637756 22.664375 22.669260 22.685071 31.424776 31.481017 41.538496 41.572223 29.116700 29.117443 22.044071 22.046510 15.960761 15.957630 15.956612 15.957468 15.956626 15.956510 15.957828 15.958288 15.957692 2.356595 2.616850 2.229102 2.077181 1.431672 1.452192 1.441350 1.592317 1.578653 1.542717 1.269539 1.595717 1.411674 1.336315 1.450417 1.239999 1.028372 1.164212 1.339617 1.149606 1.408749 1.261570 2.113132 1.761943 1.497977 1.518199 1.250910 1.289464 1.279961 1.327293 1.248307 1.148281 1.220658 1.903013 2.129255 2.317231 2.427416 1.562740 1.874125 2.319319 1.431308 1.227707 1.231064 1.183678 1.147058 1.160179 1.130394 1.269767 1.480575 1.715234 1.245542 1.274646 1.091081 1.255495 1.622617 1.337967 1.259885 1.049613 1.246759 1.311868 1.252860 1.357968 1.509411 1.419354 1.509490 1.322412 1.806899 1.471880 1.483676 1.302159 1.353163 1.756967 1.320173 1.680327 1.680700 1.749073 1.732758 1.495021 1.830432 2.068901 1.880927 1.771664 2.149478 1.901955 1.902415 2.513691 2.454211 2.873248 2.416466 1.802106 2.566038 3.004830 1.794397 2.423944 2.238499 2.552751 2.075526 2.138590 2.255783 1.848859 2.575755 2.485643 2.374901 2.817938 2.867139 2.787601 2.681550 2.775495 2.803106 3.052377 3.057033 2.934989 2.847815 3.031593 2.991409 2.911366 2.847272 2.989399 2.684145 2.642683 2.588940 2.629153 2.596132 2.632651 2.676267 2.653802 3.207284 2.780229 2.664580 2.997424 2.823098 3.506330 2.928335 3.223202 5.078002 5.147567 57.395773 57.402747 57.398916 57.409592 57.409387 57.401290 57.395360 57.375617 57.379490 80.074102 80.075597 105.847185 105.843072 6.087031915416D+02 PT2439.600S Wed Jan 3 13:39:31 2018 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 27 28 29 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.166133 -0.183600 -0.466909 -0.623913 -0.179586 -0.399173 -0.529813 -0.361854 0.207976 -0.710535 -0.000976 -0.635687 0.241622 0.240627 0.202428 0.195904 0.191773 0.235503 0.200600 0.240596 0.225657 0.208108 0.214850 0.244422 0.315330 0.225653 0.224833 0.307956 0.334340 0.00000 -10.00952 -9.93440 -9.92582 -9.92469 -9.91895 -9.90171 -9.88206 -9.87604 -0.97139 -0.94648 -0.85963 -0.82179 -0.75888 -0.71968 -0.67993 -0.62328 -0.61378 -0.56221 -0.53189 -0.52382 -0.51603 -0.51173 -0.47557 -0.45082 -0.42550 -0.41016 -0.39662 -0.39008 -0.38619 -0.36902 -0.35950 -0.35495 -0.34682 -0.33844 -0.32978 -0.32244 -0.30860 -0.29010 -0.28308 -0.27740 -0.25503 -0.23894 -0.23486 -0.22135 -0.19619 -0.05932 -0.04940 0.01021 0.03806 0.07239 0.08212 0.09032 0.09478 0.09990 0.11248 0.11647 0.12715 0.13662 0.13763 0.14497 0.15028 0.15685 0.16704 0.17156 0.17780 0.18718 0.19462 0.20344 0.21610 0.22471 0.23570 0.23971 0.24772 0.25286 0.26625 0.27302 0.28093 0.28593 0.29228 0.30097 0.31478 0.32343 0.33108 0.34151 0.35248 0.35348 0.36716 0.37404 0.37942 0.38568 0.40853 0.42156 0.44797 0.45395 0.47039 0.48117 0.48600 0.49775 0.50752 0.50944 0.53748 0.54104 0.55600 0.56916 0.57942 0.59871 0.66255 0.70063 0.74232 0.74702 0.75843 0.79454 0.80687 0.82048 0.84466 0.85338 0.87736 0.89537 0.91741 0.93124 0.94703 0.96235 0.97203 1.00374 1.02347 1.04656 1.05883 1.07907 1.08308 1.09509 1.11301 1.15030 1.15477 1.19128 1.21434 1.23011 1.25606 1.28353 1.31007 1.36518 1.43937 1.47660 1.65525 1.74354 22.37505 22.39753 22.44516 22.54857 22.59630 22.63776 22.66438 22.66926 22.68507 31.42478 31.48102 41.53850 41.57222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73986 -18.73722 -14.03918 -14.02789 -10.03899 -10.00952 -9.93440 -9.92582 -9.92469 -9.91895 -9.90171 -9.88206 -9.87604 -0.97139 -0.94648 -0.85963 -0.82179 -0.75888 -0.71968 -0.67993 -0.62328 -0.61378 -0.56221 -0.53189 -0.52382 -0.51603 -0.51173 -0.47557 -0.45082 -0.42550 -0.41016 -0.39662 -0.39008 -0.38619 -0.36902 -0.35950 -0.35495 -0.34682 -0.33844 -0.32978 -0.32244 -0.30860 -0.29010 -0.28308 -0.27740 -0.25503 -0.23894 -0.23486 -0.22135 -0.19619 -0.05932 -0.04940 0.01021 0.03806 0.07239 0.08212 0.09032 0.09478 0.09990 0.11248 0.11647 0.12715 0.13662 0.13763 0.14497 0.15028 0.15685 0.16704 0.17156 0.17780 0.18718 0.19462 0.20344 0.21610 0.22471 0.23570 0.23971 0.24772 0.25286 0.26625 0.27302 0.28093 0.28593 0.29228 0.30097 0.31478 0.32343 0.33108 0.34151 0.35248 0.35348 0.36716 0.37404 0.37942 0.38568 0.40853 0.42156 0.44797 0.45395 0.47039 0.48117 0.48600 0.49775 0.50752 0.50944 0.53748 0.54104 0.55600 0.56916 0.57942 0.59871 0.66255 0.70063 0.74232 0.74702 0.75843 0.79454 0.80687 0.82048 0.84466 0.85338 0.87736 0.89537 0.91741 0.93124 0.94703 0.96235 0.97203 1.00374 1.02347 1.04656 1.05883 1.07907 1.08308 1.09509 1.11301 1.15030 1.15477 1.19128 1.21434 1.23011 1.25606 1.28353 1.31007 1.36518 1.43937 1.47660 1.65525 1.74354 22.37505 22.39753 22.44516 22.54857 22.59630 22.63776 22.66438 22.66926 22.68507 31.42478 31.48102 41.53850 41.57222 0.58055 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13253 0.85914 0.97701 0.85820 1.18790 1.15496 1.03095 0.39586 0.31942 0.29554 1.13254 0.85916 0.97868 0.84655 1.25733 1.06612 1.05305 0.40911 0.23936 0.37851 1.15918 0.83109 0.82757 0.72476 1.04217 0.98578 1.09002 0.25504 0.16681 0.36211 1.15912 0.83135 0.82362 0.72451 0.96583 0.99306 1.18493 0.20927 0.22382 0.53112 1.17433 0.81404 0.72378 0.60528 0.87004 0.84509 0.90604 0.04982 0.04502 0.10662 1.17433 0.81416 0.72478 0.64432 0.84227 0.91592 0.88522 0.05875 0.16679 0.16040 1.17427 0.81415 0.72240 0.66789 0.88013 0.89395 0.90089 0.14337 0.19601 0.17048 1.17428 0.81427 0.72311 0.61869 0.85750 0.92422 0.87810 0.06051 0.18960 0.13180 1.17460 0.81401 0.79307 0.29113 0.80029 0.87739 0.78238 0.07886 0.07867 0.09873 1.17426 0.81436 0.72454 0.68584 0.88125 0.91278 0.90592 0.16396 0.21897 0.21485 1.17451 0.81408 0.76117 0.46268 0.88884 0.74125 0.93315 0.00116 0.20762 0.06276 1.17444 0.81426 0.75190 0.60440 0.92064 0.76887 0.92388 0.17680 0.28349 0.19854 1.17452 0.81443 0.79448 0.13642 0.84032 0.85784 0.77859 0.09561 0.08681 0.15039 0.51053 0.26341 0.51364 0.29488 0.51217 0.27479 0.51106 0.26125 0.50754 0.25562 0.51394 0.30135 0.50974 0.22481 0.51090 0.26767 0.51123 0.28837 0.51062 0.27500 0.51335 0.25232 0.48973 0.17700 0.51170 0.26233 0.51186 0.25937 0.49154 0.19118 0.48754 0.16806 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 27 28 29 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.211510 -0.220426 -0.444544 -0.646627 -0.140074 -0.386935 -0.563540 -0.372093 0.210865 -0.696739 -0.047225 -0.617216 0.270598 0.226064 0.191475 0.213039 0.227690 0.236837 0.184712 0.265449 0.221429 0.200392 0.214374 0.234324 0.333275 0.225968 0.228766 0.317272 0.344402 0.00000 -1.12923034e+00 -2.25490096e+00 1.07099390e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8702 -5.7314 2.7222 6.9640 -62.3400 -93.3263 -80.5078 -2.0708 -3.4006 4.3086 16.3847 -14.6016 -1.7831 -2.0708 -3.4006 4.3086 -105.5828 -69.7242 -42.1675 -12.6541 6.5755 -1.0566 -18.4484 -17.7824 -13.2768 -5.2465 -2342.0336 -1616.1088 -337.5480 -54.5203 54.9670 20.6449 65.3333 143.5991 45.8450 -584.9458 -474.2746 -288.2188 40.5590 36.3258 8.0513 0 -611.7265154 4.998E-9 1.747E-5 12.1816267,-10.8559424,-1.3256843,-1.539582,-2.52826,3.2033115 C01 [X(C9H16N2O2)] -1.1292303 -2.254901 1.0709939 @ 0.000006358 0.000015447 -0.000016340 0.000021131 0.000019895 0.000001336 0.000012616 -0.000058836 0.000018488 -0.000014219 0.000018381 0.000047265 0.000048844 -0.000006566 0.000004969 -0.000000507 -0.000021758 -0.000016297 -0.000014844 -0.000036016 0.000042508 0.000000480 0.000002671 -0.000000061 -0.000034714 0.000037148 0.000007846 -0.000001089 -0.000002225 -0.000006868 0.000019735 0.000003416 0.000022629 -0.000006865 0.000020753 -0.000023215 -0.000024627 0.000024230 -0.000043875 -0.000008558 0.000000771 -0.000003948 0.000008891 0.000006859 -0.000000119 0.000002025 0.000004805 0.000002446 -0.000012779 0.000011917 -0.000020421 -0.000009453 0.000008985 -0.000029058 0.000002635 -0.000006846 -0.000004520 0.000000197 0.000004901 0.000006402 0.000002352 -0.000001580 -0.000007180 0.000003038 -0.000005074 -0.000001311 0.000000011 -0.000001933 -0.000000943 -0.000008062 -0.000014241 -0.000004226 -0.000004080 0.000001832 0.000011027 -0.000002942 -0.000003903 0.000005212 0.000002494 -0.000005691 0.000019179 0.000013825 -0.000014855 -0.000022118 -0.000001893 -0.000002486 0.000011194 168.10849999999994 AuxInfo=1/0/N:12,10,11,8,7,6,5,9,13,4,3,1,2/CRV:1.3,3.3,8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s8;s7;s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s3;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000231347 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:12,10,11,8,7,6,5,9,13,4,3,1,2/CRV:1.3,3.3,8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s8;s7;s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s3;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20683.inp" -scrdir="/scratch/" chk=000231347-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231347 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000325 0.000071 0.099211 0.031369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.383447e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.8806650187 162 376 162 50 50 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 29 29 29 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 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,10,11,8,7,6,5,9,13,4,3,1,2/CRV:1.3,3.3,8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s8;s7;s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s3;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992806 0.000000 2.346549 2.383774 0.000000 4.207819 2.333029 2.340640 0.000000 2.448330 4.482910 2.502758 4.814485 0.000000 3.084664 4.997241 3.480175 5.768537 1.566937 0.000000 3.797819 5.195302 2.883123 4.853502 1.558303 2.551450 0.000000 3.137376 5.458635 4.421768 6.681473 2.623482 1.544877 3.931064 0.000000 1.257354 3.033428 1.410353 3.656135 1.546536 2.527951 2.645299 3.197675 0.000000 4.481632 6.407164 5.631730 7.797426 3.984967 2.559775 5.084186 1.543909 4.556492 0.000000 4.292685 5.426896 3.065529 4.521731 2.604626 3.948737 1.517531 5.191704 3.182084 6.478858 0.000000 5.282744 5.770941 3.560653 4.346493 3.794941 5.033397 2.555241 6.381202 4.128755 7.592018 1.359391 0.000000 2.952229 1.253275 1.433327 1.395769 3.871741 4.669380 4.292680 5.423294 2.536020 6.518347 4.327301 4.556240 0.000000 2.627792 5.154528 3.271441 5.509468 1.108829 2.176743 2.182366 2.714300 2.126972 4.189833 2.881959 4.214184 4.585325 0.000000 4.132594 5.998164 4.293412 6.542668 2.177913 1.110415 2.583681 2.175122 3.467003 2.793268 4.064483 5.112199 5.562824 2.624102 0.000000 3.294454 4.521162 3.284524 5.384558 2.196489 1.109507 2.932093 2.182891 2.679871 2.772400 4.319768 5.192671 4.284314 3.079924 1.776851 0.000000 4.224379 5.052212 2.886600 4.644790 2.206042 2.738012 1.109050 4.263212 3.007917 5.194972 2.169458 2.698156 4.158370 3.102701 2.728785 2.700814 0.000000 4.572147 6.241605 3.968707 5.959518 2.147386 2.736741 1.109903 4.023590 3.541232 5.042211 2.139549 3.142213 5.386666 2.431608 2.328973 3.317622 1.767962 0.000000 3.516110 6.187005 4.968465 7.270799 2.859318 2.175032 4.118314 1.109292 3.635944 2.184022 5.249197 6.539129 6.063465 2.510725 2.507536 3.093309 4.683416 4.023159 0.000000 2.410093 4.745688 4.102909 6.227703 2.845055 2.177137 4.333837 1.104178 2.852922 2.187972 5.425996 6.585441 4.893142 2.936512 3.087789 2.554486 4.670812 4.659174 1.771408 0.000000 4.943813 6.978023 6.416908 8.548717 4.812154 3.523574 6.028799 2.198384 5.256207 1.105088 7.359314 8.526682 7.217560 4.848528 3.802120 3.795969 6.226110 5.977836 2.526618 2.535310 0.000000 5.286911 7.229678 6.196133 8.410198 4.303985 2.825300 5.142673 2.205059 5.169871 1.107246 6.594765 7.685944 7.207292 4.486669 2.603159 3.118702 5.224167 4.878974 2.557819 3.116100 1.787487 0.000000 4.616128 6.032146 5.524016 7.523001 4.297471 2.831516 5.325211 2.197532 4.648847 1.106476 6.743417 7.733272 6.248915 4.740208 3.177612 2.588644 5.222440 5.426990 3.109386 2.550020 1.784960 1.787734 0.000000 4.225849 5.726423 3.475964 4.924575 2.838240 4.316583 2.229081 5.319573 3.335979 6.724090 1.101423 2.124645 4.687243 2.700309 4.496863 4.875695 3.125476 2.656144 5.184714 5.480194 7.493115 6.889766 7.120224 0.000000 3.213336 3.234699 1.024328 2.471539 2.606097 3.692356 2.385001 4.882106 2.081120 6.071253 2.346123 2.614797 2.105868 3.415694 4.283240 3.526920 2.272502 3.490973 5.365514 4.765671 6.948767 6.479360 5.993664 2.985309 0.000000 5.931463 6.318541 4.256516 4.646586 4.677788 6.019221 3.550275 7.295018 4.874690 8.572622 2.146311 1.095618 5.078451 4.948282 6.126153 6.223675 3.789242 4.072660 7.378075 7.436602 9.469307 8.691343 8.748318 2.467252 3.374462 0.000000 5.733787 5.858718 3.769504 4.381070 4.171884 5.167810 2.827304 6.627811 4.510679 7.686591 2.149941 1.098477 4.664038 4.800419 5.178010 5.127242 2.521312 3.394285 6.925321 6.881826 8.689023 7.729885 7.700129 3.115308 2.747983 1.868277 0.000000 4.573062 3.244970 2.541689 1.019100 4.795271 5.921262 4.567023 6.957357 3.853560 8.152236 3.957324 3.581370 2.128887 5.427249 6.581605 5.653234 4.420843 5.638982 7.444779 6.615122 8.951239 8.672610 7.970546 4.353947 2.305619 3.738574 3.679024 0.000000 4.927527 2.549860 3.271100 1.017963 5.770316 6.644237 5.858054 7.482117 4.531619 8.534381 5.526777 5.274658 2.066604 6.462801 7.453704 6.184301 5.598864 6.964150 8.116980 6.949481 9.245002 9.199054 8.182114 5.909326 3.473331 5.492554 5.249918 1.756149 0.000000 C9H16N2O2 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 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,10,11,8,7,6,5,9,13,4,3,1,2/CRV:1.3,3.3,8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s8;s7;s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s3;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8661845 0.5113543 0.3519517 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5673 LenP2D= 19000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.10D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -611.319749188539 -610.986612574407 0.333136614132 -611.550499541473 -0.563886967067 -611.681788107256 -0.131288565783 -611.710736087759 -0.028947980504 -611.725512556784 -0.014776469025 -611.726138169141 -0.000625612357 -611.726217825612 -0.000079656470 -611.726222624949 -0.000004799337 -611.726475950591 -0.000253325642 -611.726474739793 0.000001210798 -611.726476371679 -0.000001631886 -611.726476327285 0.000000044394 -611.726476393043 -0.000000065759 -611.726476394297 -0.000000001254 -611.726476394346 -0.000000000049 -611.726476394374 -0.000000000028 -611.726476394375 -0.000000000001 -611.726476394 18 6.087033601851e+02 -3.040727569616e+03 1.013417068018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340018. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.22D-15 1.11D-09 XBig12= 1.87D+02 6.52D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.22D-15 1.11D-09 XBig12= 4.70D+01 1.47D+00. 87 vectors produced by pass 2 Test12= 6.22D-15 1.11D-09 XBig12= 1.73D-01 4.39D-02. 87 vectors produced by pass 3 Test12= 6.22D-15 1.11D-09 XBig12= 5.61D-05 9.05D-04. 45 vectors produced by pass 4 Test12= 6.22D-15 1.11D-09 XBig12= 4.62D-09 8.99D-06. 3 vectors produced by pass 5 Test12= 6.22D-15 1.11D-09 XBig12= 2.59D-13 4.38D-08. 1 vectors produced by pass 6 Test12= 6.22D-15 1.11D-09 XBig12= 1.15D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 397 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.293 -9.932 117.569 9.695 -2.385 88.310 231.303 -29.017 201.155 35.957 -14.979 159.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1242.300S Wed Jan 3 13:46:03 2018 -18.73986 -18.73722 -14.03918 -14.02790 -10.03899 -10.00952 -9.93439 -9.92580 -9.92468 -9.91895 -9.90170 -9.88206 -9.87604 -0.97139 -0.94648 -0.85963 -0.82180 -0.75887 -0.71967 -0.67993 -0.62328 -0.61378 -0.56221 -0.53189 -0.52382 -0.51603 -0.51173 -0.47557 -0.45082 -0.42549 -0.41016 -0.39661 -0.39008 -0.38619 -0.36902 -0.35950 -0.35495 -0.34682 -0.33844 -0.32978 -0.32244 -0.30860 -0.29009 -0.28308 -0.27740 -0.25503 -0.23894 -0.23486 -0.22134 -0.19619 -0.05932 -0.04940 0.01021 0.03806 0.07239 0.08212 0.09033 0.09479 0.09990 0.11248 0.11648 0.12714 0.13662 0.13763 0.14496 0.15028 0.15685 0.16703 0.17156 0.17780 0.18718 0.19462 0.20343 0.21611 0.22478 0.23568 0.23971 0.24771 0.25279 0.26625 0.27309 0.28091 0.28593 0.29233 0.30095 0.31478 0.32341 0.33106 0.34151 0.35248 0.35348 0.36715 0.37406 0.37940 0.38571 0.40854 0.42155 0.44795 0.45396 0.47038 0.48121 0.48603 0.49773 0.50753 0.50944 0.53743 0.54108 0.55600 0.56919 0.57942 0.59871 0.66254 0.70063 0.74235 0.74698 0.75846 0.79456 0.80687 0.82048 0.84463 0.85338 0.87732 0.89536 0.91742 0.93124 0.94703 0.96235 0.97204 1.00375 1.02346 1.04659 1.05883 1.07907 1.08309 1.09509 1.11299 1.15031 1.15476 1.19128 1.21436 1.23011 1.25605 1.28353 1.31009 1.36519 1.43937 1.47665 1.65531 1.74353 22.37505 22.39753 22.44516 22.54857 22.59631 22.63776 22.66438 22.66927 22.68507 31.42477 31.48101 41.53850 41.57223 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 27 28 29 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.211468 -0.220502 -0.444697 -0.646614 -0.139291 -0.387164 -0.563587 -0.372045 0.210585 -0.696727 -0.047281 -0.617211 0.270701 0.225833 0.191511 0.213069 0.227673 0.236834 0.184705 0.265442 0.221428 0.200393 0.214363 0.234337 0.333284 0.225959 0.228771 0.317291 0.344408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.211468 -0.220502 -0.111412 0.015085 0.086543 0.017416 -0.099080 0.078102 0.210585 -0.060544 0.187056 -0.162480 0.270701 0.00000 -1.08502970e+00 2.42044836e+00 -6.85999220e-01 1.50293479e+02 -9.93183442e+00 1.17568933e+02 9.69511477e+00 -2.38461722e+00 8.83101131e+01 -12.6695 -10.9662 -6.0643 -0.0007 -0.0007 -0.0004 14.7493 38.8277 55.5275 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 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|A|A|A|A|A|A|A|A|A 13.9684 38.7440 55.3575 66.0430 86.4797 93.8692 100.9302 145.7077 154.6577 202.9560 223.9150 237.7903 272.9461 310.8191 374.5565 407.1233 422.9961 445.8934 485.0773 531.5115 548.5384 610.4159 616.6955 642.7736 687.6171 725.2616 747.2462 857.8124 875.1430 879.8174 898.8233 923.9456 950.1655 965.3690 1016.0577 1021.9358 1053.7075 1059.5425 1060.8548 1074.4846 1116.7794 1139.6699 1183.1286 1210.9880 1231.6034 1250.0071 1286.6140 1289.5734 1296.5571 1301.6818 1311.5740 1330.7450 1358.0952 1387.2130 1425.1392 1447.6304 1457.1464 1464.5767 1475.4838 1477.2101 1488.0275 1606.4085 1628.6367 1644.5110 1696.1514 2955.1991 2961.3292 2969.7809 2978.5919 2990.7990 3011.5280 3022.1118 3047.4384 3074.2835 3075.7682 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