Gaussian 09 GINC-KIMIK2066 CBGUSER 000100244 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.08859999999993 0 1 AuxInfo=1/0/N:9,13,11,10,14,12,8,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:22OO1O1O1NN2NNCC3C3C3CC3HHHHHHHH/rB:;;;;s5;s3s4;;s5;;s5s10;s6s7s10;s1s9;s2s8s10;s9;s9;s11;s13;s13;s1;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3479.inp" -scrdir="/scratch/" chk=000100244.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 13 13 13 20 14 7 7 6 9 11 12 12 14 21 22 13 15 16 11 12 14 17 18 19 1.4218 0.9723 1.2505 1.2625 1.2626 1.3439 1.4433 1.364 1.3357 1.4027 1.3974 1.0141 1.0149 1.5227 1.0964 1.0954 1.3736 1.4077 1.4316 1.0815 1.0944 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 9 5 3 3 4 14 14 21 5 5 5 13 13 15 11 11 12 5 5 10 6 6 7 1 1 1 9 9 18 2 2 8 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 20 9 11 11 12 4 12 12 21 22 22 13 15 16 15 16 16 12 14 14 10 17 17 7 10 10 9 18 19 18 19 19 8 10 10 107.0412 119.7605 113.8329 126.4066 103.1258 121.1607 119.4286 119.4107 123.5692 120.2682 116.1626 112.5259 107.1652 107.8569 110.5926 110.4913 108.0317 104.48 125.6561 129.8639 105.8549 121.1946 132.9504 115.7357 112.7064 131.5579 109.6876 108.508 108.3859 110.1702 111.11 108.9188 118.7149 123.514 117.7617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 9 11 6 6 6 11 11 11 6 6 9 9 5 5 3 3 4 4 21 21 22 22 5 5 5 15 15 15 16 16 16 12 12 14 14 11 11 14 14 11 11 12 12 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 6 6 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 9 18 19 12 12 13 15 16 13 15 16 10 17 10 17 7 10 6 10 6 10 2 10 2 10 1 18 19 1 18 19 1 18 19 5 17 5 17 6 7 6 7 2 8 2 8 179.7502 59.3546 -58.7815 179.9763 -0.0001 -89.975 31.8031 147.8995 89.9982 -148.2237 -32.1272 0.0048 179.907 -179.9697 -0.0676 179.9612 -0.0048 -179.9626 -0.0045 0.0085 179.9665 179.4757 0.557 -0.5701 -179.4889 61.6882 -178.9312 -58.129 -58.123 61.2576 -177.9402 -177.6888 -58.3082 62.4939 -0.0071 -179.8928 -179.9914 0.1229 0.0077 -179.9513 179.9911 0.032 -178.8725 -0.0099 1.1474 -179.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4630 LenP2D= 15963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.19D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00141 0.00328 0.00538 0.00791 0.01417 0.01684 0.01818 0.01957 0.02228 0.03920 0.04242 0.04719 0.05160 0.05403 0.05767 0.06159 0.06526 0.09651 0.10097 0.11289 0.13133 0.13652 0.14531 0.15534 0.16123 0.16439 0.20177 0.21482 0.22509 0.23602 0.24080 0.24383 0.26530 0.27124 0.28809 0.30703 0.32383 0.34128 0.34303 0.34434 0.34680 0.35816 0.38122 0.39243 0.39622 0.40921 0.43021 0.45326 0.45781 0.47623 0.49034 0.51518 0.52860 0.54535 0.58782 0.72284 0.77918 0.82126 1.09272 RFO step: Lambda=-1.40105959D-08. 1 2 0.00057043 0.00000016 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.76203 1.86937 2.40846 2.46623 2.41927 2.59768 2.78733 2.60381 2.59306 2.75673 2.58878 1.94398 1.92610 2.89355 2.08051 2.08946 2.65433 2.73126 2.84994 2.05371 2.09882 2.09958 1.92765 2.07440 1.96688 2.24188 1.80835 2.14483 2.05846 2.07989 2.09856 2.05639 2.12823 1.96935 1.85215 1.90646 1.91775 1.91423 1.90213 1.79711 2.06189 2.42418 1.88633 2.17832 2.21854 2.02791 1.96611 2.28917 1.86001 1.95270 1.95130 1.87865 1.93326 1.88702 2.15345 2.07350 2.05623 -3.04395 1.19022 -0.92928 -3.13710 -0.00174 -2.24800 -0.14694 1.90124 0.90093 3.00199 -1.23302 0.00316 -3.13612 3.13779 -0.00150 3.13933 -0.00031 3.10016 -0.04382 -0.04182 3.09737 -3.13629 0.00357 0.00033 3.14018 1.15663 -3.02912 -0.96952 -0.90642 1.19102 -3.03257 -2.99697 -0.89953 1.16006 -0.00302 3.13619 -3.14072 -0.00151 0.00211 -3.13716 3.13848 -0.00079 0.01667 -3.12327 -3.11916 0.02409 0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00000 0.00002 -0.00006 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00009 -0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00004 -0.00003 0.00003 0.00003 0.00000 -0.00008 0.00008 0.00000 -0.00001 0.00001 0.00010 0.00000 -0.00010 -0.00005 0.00000 -0.00004 0.00007 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00030 -0.00036 -0.00038 -0.00015 0.00008 0.00079 0.00071 0.00076 0.00052 0.00045 0.00049 -0.00005 0.00016 0.00021 0.00042 0.00008 -0.00008 0.00013 0.00033 0.00000 0.00020 -0.00012 -0.00002 -0.00021 -0.00011 -0.00001 0.00000 0.00007 0.00006 0.00007 0.00015 0.00002 0.00003 0.00011 0.00000 -0.00022 0.00009 -0.00013 0.00005 -0.00014 -0.00007 -0.00026 0.00007 -0.00002 0.00021 0.00011 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00003 0.00000 -0.00006 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00011 -0.00009 -0.00011 -0.00005 0.00002 0.00006 0.00006 0.00008 -0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00004 0.00010 -0.00006 0.00000 -0.00022 -0.00031 -0.00015 -0.00023 0.00018 0.00023 0.00010 0.00016 0.00008 0.00007 0.00007 0.00009 0.00008 0.00008 0.00005 0.00004 0.00003 0.00004 -0.00002 0.00008 0.00002 -0.00003 0.00005 -0.00009 -0.00001 -0.00007 -0.00012 -0.00001 -0.00006 0.00004 0.00001 0.00000 -0.00006 0.00009 -0.00002 -0.00001 0.00001 0.00002 -0.00015 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00006 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00010 -0.00002 0.00003 -0.00001 0.00005 0.00005 0.00000 -0.00012 0.00012 -0.00001 0.00000 0.00001 0.00011 0.00002 -0.00013 -0.00005 0.00000 -0.00003 0.00005 -0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00041 -0.00045 -0.00049 -0.00020 0.00010 0.00085 0.00078 0.00084 0.00050 0.00042 0.00048 -0.00009 0.00018 0.00025 0.00052 0.00002 -0.00008 -0.00009 0.00002 -0.00015 -0.00003 0.00006 0.00021 -0.00011 0.00004 0.00007 0.00007 0.00014 0.00015 0.00015 0.00023 0.00007 0.00007 0.00014 0.00004 -0.00025 0.00017 -0.00011 0.00003 -0.00009 -0.00015 -0.00027 0.00000 -0.00014 0.00020 0.00005 2.76208 1.86938 2.40847 2.46617 2.41936 2.59767 2.78732 2.60383 2.59307 2.75658 2.58877 1.94397 1.92610 2.89357 2.08051 2.08945 2.65432 2.73125 2.85002 2.05371 2.09881 2.09958 1.92764 2.07444 1.96690 2.24182 1.80832 2.14481 2.05850 2.07987 2.09853 2.05640 2.12824 1.96925 1.85213 1.90649 1.91774 1.91428 1.90217 1.79711 2.06177 2.42429 1.88631 2.17832 2.21855 2.02802 1.96613 2.28904 1.85997 1.95270 1.95127 1.87870 1.93323 1.88706 2.15345 2.07347 2.05626 -3.04437 1.18977 -0.92977 -3.13730 -0.00164 -2.24714 -0.14616 1.90207 0.90143 3.00241 -1.23254 0.00307 -3.13594 3.13803 -0.00097 3.13934 -0.00039 3.10007 -0.04380 -0.04197 3.09734 -3.13622 0.00378 0.00022 3.14022 1.15669 -3.02905 -0.96938 -0.90627 1.19117 -3.03234 -2.99691 -0.89946 1.16021 -0.00299 3.13594 -3.14055 -0.00162 0.00213 -3.13724 3.13832 -0.00105 0.01667 -3.12341 -3.11896 0.02415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.002610 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878424e-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 1 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 13 13 13 20 14 7 7 6 9 11 12 12 14 21 22 13 15 16 11 12 14 17 18 19 1.4616 0.9892 1.2745 1.3051 1.2802 1.3746 1.475 1.3779 1.3722 1.4588 1.3699 1.0287 1.0193 1.5312 1.101 1.1057 1.4046 1.4453 1.5081 1.0868 1.1106 1.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 9 5 3 3 4 14 14 21 5 5 5 13 13 15 11 11 12 5 5 10 6 6 7 1 1 1 9 9 18 2 2 8 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 20 9 11 11 12 4 12 12 21 22 22 13 15 16 15 16 16 12 14 14 10 17 17 7 10 10 9 18 19 18 19 19 8 10 10 110.4463 118.8546 112.6939 128.4503 103.6106 122.8899 117.9412 119.1689 120.2385 117.8224 121.9385 112.8355 106.1202 109.2322 109.8789 109.6772 108.9839 102.9669 118.1375 138.895 108.0786 124.8085 127.1128 116.1905 112.6498 131.1597 106.571 111.8817 111.801 107.6387 110.7674 108.118 123.3834 118.803 117.8135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 9 11 6 6 6 11 11 11 6 6 9 9 5 5 3 3 4 4 21 21 22 22 5 5 5 15 15 15 16 16 16 12 12 14 14 11 11 14 14 11 11 12 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 13 13 13 6 6 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 9 18 19 12 12 13 15 16 13 15 16 10 17 10 17 7 10 6 10 6 10 2 10 2 10 1 18 19 1 18 19 1 18 19 5 17 5 17 6 7 6 7 2 8 2 -174.4057 68.1945 -53.2438 -179.7427 -0.0996 -128.8007 -8.4193 108.9329 51.6197 172.0012 -70.6466 0.1811 -179.6865 179.7819 -0.0857 179.8701 -0.0179 177.6263 -2.511 -2.3962 177.4665 -179.696 0.2044 0.0188 179.9192 66.2699 -173.5555 -55.5493 -51.9342 68.2405 -173.7534 -171.714 -51.5394 66.4668 -0.1732 179.6905 -179.9502 -0.0865 0.1207 -179.7459 179.8215 -0.045 0.9549 -178.9502 -178.7145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.08859999999993 AuxInfo=1/0/N:9,13,11,10,14,12,8,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:22OO1O1O1NN2NNCC3C3C3CC3HHHHHHHH/rB:;;;;s5;s3s4;;s5;;s5s10;s6s7s10;s1s9;s2s8s10;s9;s9;s11;s13;s13;s1;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.744361 0.000000 6.125742 2.487683 0.000000 4.974949 4.401003 2.199508 0.000000 2.898732 4.535368 4.400028 3.918746 0.000000 3.102070 4.315349 3.475377 2.604745 1.343850 0.000000 5.017920 3.155397 1.262493 1.262642 3.417425 2.319179 0.000000 6.549546 2.279367 4.449452 5.856625 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13231 0.85951 0.94544 0.90482 1.26593 1.10594 1.08912 0.45566 0.36562 0.29003 1.13253 0.85913 0.97784 0.85638 1.10688 1.26741 1.00366 0.26375 0.38119 0.35758 1.13275 0.85877 0.99377 0.92713 0.89259 1.39434 1.01138 0.17030 0.42032 0.34561 1.13271 0.85884 0.98865 0.92220 1.28692 0.97190 1.04953 0.38343 0.22778 0.36307 1.15923 0.83096 0.84763 0.64116 1.02017 0.95058 1.10886 0.08177 0.04391 0.37616 1.16001 0.82990 0.91567 0.81035 0.98313 0.97174 0.89470 0.06375 0.08583 0.24356 1.15950 0.83054 0.89560 0.57997 0.98640 0.99707 0.99400 0.08344 0.14061 0.29405 1.15913 0.83129 0.82486 0.72936 0.99826 0.95575 1.18761 0.23447 0.17893 0.54676 1.17423 0.81419 0.74110 0.61328 0.76694 0.98777 0.92543 0.03939 0.19813 0.11059 1.17418 0.81392 0.75874 0.37624 0.93151 0.90460 0.85288 -0.07017 -0.09789 0.21505 1.17427 0.81417 0.75649 0.48839 0.87489 0.92186 0.84474 0.04535 0.12397 0.22522 1.17416 0.81397 0.77441 0.27403 0.85585 0.88688 0.90073 0.03783 0.03643 0.19722 1.17434 0.81431 0.74934 0.58121 0.95165 0.79584 0.87485 0.17448 0.07315 0.11153 1.17446 0.81402 0.79213 0.18892 0.90660 0.85024 0.76697 0.11287 0.06660 0.15762 0.50807 0.21698 0.51479 0.27054 0.51491 0.22207 0.52043 0.26842 0.52204 0.27813 0.49793 0.14414 0.50151 0.19863 0.48873 0.17121 -8.1091 -9.8822 -0.4229 12.7904 -76.0045 -78.4103 -75.2012 -0.3379 -5.0858 0.5182 0.5342 -1.8716 1.3375 -0.3379 -5.0858 0.5182 -112.2659 -74.9602 7.6117 20.5672 -39.1756 14.4684 -15.6592 11.9047 1.4330 -5.2015 -2112.1753 -1077.7015 -182.6379 -8.7058 -128.9216 -108.3919 0.2406 -36.0152 5.0511 -534.5923 -333.7103 -227.5117 -7.7009 14.4324 4.4017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:9,13,11,10,14,12,8,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:22OO1O1O1NN2NNCC3C3C3CC3HHHHHHHH/rB:;;;;s5;s3s4;;s5;;s5s10;s6s7s10;s1s9;s2s8s10;s9;s9;s11;s13;s13;s1;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.904544 0.000000 6.653753 4.623800 0.000000 5.956012 5.996593 2.270847 0.000000 2.937772 4.143016 4.526132 4.034491 0.000000 3.663770 4.675782 3.583687 2.691221 1.374634 0.000000 5.680959 4.769819 1.305075 1.280221 3.531238 2.403736 0.000000 6.780464 2.328614 2.762492 4.721002 4.716043 4.550753 3.452315 0.000000 2.399465 5.315920 5.925688 5.090210 1.474989 2.454012 4.832749 6.159659 0.000000 4.569208 2.398112 3.022653 3.750917 2.252257 2.345066 2.644316 2.465584 3.695974 0.000000 3.596188 2.787311 4.321534 4.541736 1.377879 2.291216 3.672639 3.727982 2.569382 1.404611 0.000000 4.534784 3.818921 2.369694 2.363793 2.158765 1.372187 1.458796 3.247027 3.563465 1.445321 2.230011 0.000000 1.461604 5.571086 6.859049 6.220419 2.504626 3.610736 5.866040 6.747505 1.531199 4.395240 3.134749 4.545553 0.000000 5.712192 1.274504 3.350756 4.796153 3.665678 3.843281 3.543432 1.369921 5.035601 1.508124 2.499067 2.765549 5.532785 0.000000 2.576728 6.177506 6.031700 4.796694 2.071104 2.454032 4.819205 6.720902 1.100960 4.282597 3.391144 3.776848 2.168671 5.729042 0.000000 3.364093 5.545537 6.454016 5.662985 2.114845 3.101294 5.393966 6.544685 1.105693 4.137889 2.962459 4.123377 2.169629 5.380192 1.796292 0.000000 3.772927 2.580111 5.254377 5.625256 2.188428 3.325898 4.717923 4.166345 2.927270 2.235207 1.086775 3.295869 3.097604 2.810020 3.931324 3.130150 0.000000 2.140054 6.557973 7.871002 7.067039 3.432500 4.481151 6.821458 7.813768 2.146797 5.437729 4.141345 5.531131 1.110649 6.578938 2.531162 2.418938 4.020423 0.000000 2.139373 4.908541 6.960886 6.673876 2.750866 4.039221 6.117881 6.400319 2.187565 4.206648 2.865869 4.707518 1.111051 5.102503 3.094735 2.564720 2.462430 1.798737 0.000000 0.989230 6.260537 7.367927 6.812192 3.801899 4.582661 6.479928 7.286505 3.279589 5.220637 4.243727 5.336454 2.031017 6.205333 3.526181 4.149052 4.236872 2.478901 2.388818 0.000000 6.881443 3.243191 1.804929 3.928281 4.756107 4.291918 2.713503 1.028708 6.230872 2.629619 4.021733 2.921494 6.953676 2.086701 6.635307 6.676441 4.674705 8.020310 6.765028 7.462947 0.000000 7.602027 2.552117 3.594878 5.674891 5.636828 5.554702 4.422366 1.019250 7.051715 3.390527 4.545883 4.263749 7.552410 2.054007 7.670526 7.396409 4.816474 8.614008 7.104794 8.035505 1.790657 0.000000 0.9108174 0.4778331 0.3400625 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4596 LenP2D= 15814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.47D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -751.857465247865 -751.019748738844 0.837716509022 -751.611167909690 -0.591419170846 -749.389875565590 2.221292344100 -752.086015952520 -2.696140386930 -752.041975677128 0.044040275392 -752.206782949328 -0.164807272201 -752.290215601828 -0.083432652500 -752.290351799366 -0.000136197538 -752.291728321302 -0.001376521936 -752.292015944544 -0.000287623242 -752.292049840833 -0.000033896289 -752.292052211788 -0.000002370955 -752.292057975702 -0.000005763914 -752.292057860002 0.000000115700 -752.292058083487 -0.000000223485 -752.292058033009 0.000000050477 -752.292058208258 -0.000000175249 -752.292058210896 -0.000000002638 -752.292058211268 -0.000000000372 -752.292058211315 -0.000000000047 -752.292058211333 -0.000000000018 -752.292058211 22 7.503379303408e+02 -3.595984072592e+03 1.177056524925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19035762e+00 -3.88797633e+00 -1.66388281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010520601 0.024464405 -0.000336665 0.021644570 0.000840175 0.004015372 0.032926558 -0.004230147 0.006503434 -0.029135769 0.032893391 -0.006248431 -0.020635788 -0.012623939 -0.006375856 -0.017521237 0.015520551 -0.005748699 0.022683776 0.019502403 0.004193664 -0.012977887 -0.006321443 -0.003243471 -0.010824906 0.001956206 -0.003335959 0.006278508 -0.003331676 0.001215881 -0.016803604 -0.012110096 -0.002287370 -0.001748933 -0.001629616 0.000739808 -0.003992800 -0.009844679 -0.002474247 0.035067508 -0.024951541 0.009516706 -0.002974212 0.003557115 -0.000280260 -0.003413101 -0.005227752 -0.001699109 0.000264886 -0.003941434 -0.000205934 -0.008393066 -0.008653635 -0.009424675 0.004079878 -0.014510378 0.000373219 -0.006987753 0.005757759 0.014966824 -0.003851253 -0.002204204 -0.001051049 0.005794022 0.005088534 0.001186817 0.035067508 0.012469225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.341441098815 -752.341449969667 -0.000008870852 -752.341449421125 0.000000548542 -752.341450014058 -0.000000592933 -752.341450048959 -0.000000034901 -752.341450061346 -0.000000012387 -752.341450063165 -0.000000001819 -752.341450063209 -0.000000000043 -752.341450063217 -0.000000000009 -752.341450063228 -0.000000000010 -752.341450063 10 7.492109071237e+02 -3.551081034905e+03 1.155053078792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813338 -18.812145 -18.788615 -18.735755 -14.228877 -14.123909 -14.068907 -14.017667 -10.019759 -10.007002 -9.986880 -9.977397 -9.973395 -9.957994 -1.124806 -1.017522 -0.966447 -0.957986 -0.948531 -0.831820 -0.826800 -0.766504 -0.742714 -0.681503 -0.632846 -0.578953 -0.551725 -0.539290 -0.527753 -0.504780 -0.486983 -0.485278 -0.477522 -0.453577 -0.444904 -0.438790 -0.419500 -0.401884 -0.388646 -0.380111 -0.362828 -0.352894 -0.311028 -0.288426 -0.280625 -0.271843 -0.271169 -0.257931 -0.250329 -0.249418 -0.229550 -0.210938 -0.148862 -0.072447 -0.044272 0.011809 0.036419 0.052056 0.054858 0.072747 0.081926 0.084187 0.088777 0.103465 0.118493 0.122765 0.143106 0.147097 0.150439 0.156671 0.179983 0.205191 0.216026 0.222327 0.231270 0.238037 0.253232 0.265335 0.275996 0.283218 0.299534 0.303831 0.314861 0.321079 0.325647 0.339114 0.364551 0.374324 0.379585 0.405208 0.436407 0.445691 0.458073 0.465857 0.477291 0.494750 0.500727 0.505695 0.526089 0.547765 0.552586 0.581331 0.599515 0.615370 0.617194 0.629056 0.640781 0.673004 0.676186 0.715481 0.742880 0.747257 0.766370 0.776753 0.797592 0.823267 0.827748 0.850332 0.879042 0.887412 0.898243 0.934111 0.952035 0.991647 0.994954 1.027098 1.044091 1.054078 1.069745 1.112931 1.126261 1.167429 1.229176 1.269075 1.333768 1.336070 1.454015 1.462120 1.572739 1.611956 1.682525 1.728514 22.274969 22.436779 22.525323 22.560135 22.562653 22.675666 31.312335 31.387292 31.472123 31.496618 41.440358 41.445590 41.535984 41.555165 29.116451 29.116763 29.119040 29.117937 22.047116 22.045516 22.046937 22.044797 15.958293 15.953405 15.960156 15.956812 15.954129 15.953848 2.491535 1.938971 2.806645 2.534916 2.477045 2.042767 2.058436 1.836802 1.910069 2.021111 1.649272 1.924316 1.633966 1.947463 1.693252 1.427564 1.507132 1.591923 2.079961 2.263946 1.553054 1.783723 1.363077 1.625791 1.377588 1.369048 1.472879 2.360758 2.125661 2.036504 2.443100 1.966103 2.135122 1.516656 2.589032 2.220262 2.047427 2.391373 2.633357 1.855382 2.251377 1.511013 2.841624 2.168916 1.563907 1.720480 1.554475 2.245427 1.612566 1.693304 2.051051 1.759563 2.446291 1.409493 1.935494 1.550610 2.106300 2.138557 1.894323 1.593483 1.349015 1.635174 2.072957 1.708217 1.513004 1.708529 2.090244 1.999903 2.637171 1.408912 1.828319 2.010356 1.992533 2.423401 1.945461 2.055262 2.469154 1.978004 2.567325 2.812746 2.355787 2.108998 2.172913 2.731462 2.564897 2.441426 2.060219 2.147496 2.095528 2.247922 2.436338 2.309236 2.560116 2.510935 2.553453 2.611292 2.318087 2.512182 2.408391 2.585711 2.581283 2.987996 2.633239 2.924597 2.830508 2.892848 2.786166 2.774671 2.921130 2.538788 2.911084 2.759540 2.767184 2.879018 2.675525 2.847990 2.804358 3.073820 2.905477 2.929679 3.548874 3.682961 4.173279 3.638143 4.831476 4.686898 5.133658 5.352851 57.416272 57.408330 57.396564 57.401890 57.383914 57.391008 80.069573 80.084082 80.074134 80.052143 105.852803 105.851874 105.839088 105.844791 7.492109071237D+02 PT5816.200S 2017-07-26T00:24:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N N N C C C C C C H H H H H H H H 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13236 0.85950 0.94588 0.91568 1.29280 1.13869 1.00468 0.50188 0.42025 0.22846 1.13252 0.85921 0.97170 0.85837 1.28530 1.03900 1.05292 0.45533 0.26014 0.37480 1.13271 0.85891 0.98239 0.94028 0.92289 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0.28046 0.48690 0.15338 0.46873 0.16256 0.48875 0.18121 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 O O O O N N N N C C C C C C H H H H H H H H -0.440185 -0.289303 -0.243934 -0.152687 -0.077860 -0.006324 0.070635 -0.629221 -0.346427 0.062702 -0.191869 0.056533 -0.297843 0.184140 0.278733 0.232304 0.312533 0.214650 0.204960 0.359715 0.368704 0.330042 0.00000 -2.10876728e+00 -1.04741636e+00 4.46868885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3600 -2.6623 1.1358 6.0915 -55.1246 -98.5787 -79.2404 5.1071 -1.0691 7.2835 22.5233 -20.9308 -1.5925 5.1071 -1.0691 7.2835 -26.3990 114.5432 48.1024 -6.8921 -26.7187 42.6182 -15.2520 25.2177 7.8094 10.0941 -1954.4515 -1260.9051 -399.6035 -19.7725 78.8333 58.7121 253.7102 39.7633 197.4512 -566.5444 -383.2276 -286.6976 38.8646 45.9114 8.8056 0 -752.3414501 4.116E-9 1.791E-5 16.7455281,-15.561536,-1.1839921,3.796976,-0.7948237,5.4151344 C01 [X(C6H8N4O4)] -2.1087673 -1.0474164 0.4468689 @ 0.000006368 -0.000005719 0.000006456 0.000002759 0.000002629 -0.000014859 -0.000021617 0.000015378 -0.000004413 -0.000014270 0.000047401 -0.000015461 0.000007974 0.000017991 -0.000014863 -0.000018269 -0.000006292 0.000008496 0.000000256 -0.000079860 0.000057500 -0.000002654 -0.000002962 -0.000015173 -0.000007435 -0.000005793 -0.000003708 0.000000080 0.000026793 -0.000017195 0.000015248 -0.000010339 0.000019870 0.000018669 0.000044060 -0.000022755 -0.000003491 -0.000015923 -0.000004107 0.000004146 -0.000012674 0.000026710 0.000003398 -0.000000494 0.000003945 0.000000085 0.000000851 -0.000002693 0.000002569 -0.000004577 -0.000010532 0.000001227 -0.000007819 0.000002081 0.000003747 -0.000005791 -0.000002812 -0.000005836 -0.000009983 0.000001883 0.000001314 0.000007912 0.000005282 0.000005731 0.000005212 -0.000003650 192.08859999999993 AuxInfo=1/0/N:9,13,11,10,14,12,8,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:22OO1O1O1NN2NNCC3C3C3CC3HHHHHHHH/rB:;;;;s5;s3s4;;s5;;s5s10;s6s7s10;s1s9;s2s8s10;s9;s9;s11;s13;s13;s1;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000100244 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H8N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.08859999999993 0 1 AuxInfo=1/0/N:9,13,11,10,14,12,8,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:22OO1O1O1NN2NNCC3C3C3CC3HHHHHHHH/rB:;;;;s5;s3s4;;s5;;s5s10;s6s7s10;s1s9;s2s8s10;s9;s9;s11;s13;s13;s1;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10243.inp" -scrdir="/scratch/" chk=000100244-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 000100244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000103 0.000037 0.123136 0.036096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.269872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.4756456637 156 368 156 52 52 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 22 22 22 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 0 192.08859999999993 AuxInfo=1/0/N:9,13,11,10,14,12,8,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:22OO1O1O1NN2NNCC3C3C3CC3HHHHHHHH/rB:;;;;s5;s3s4;;s5;;s5s10;s6s7s10;s1s9;s2s8s10;s9;s9;s11;s13;s13;s1;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.904545 0.000000 6.653753 4.623799 0.000000 5.956011 5.996593 2.270848 0.000000 2.937771 4.143016 4.526132 4.034491 0.000000 3.663769 4.675783 3.583688 2.691221 1.374633 0.000000 5.680959 4.769819 1.305075 1.280221 3.531238 2.403736 0.000000 6.780464 2.328613 2.762492 4.721002 4.716043 4.550753 3.452316 0.000000 2.399464 5.315920 5.925688 5.090209 1.474989 2.454012 4.832749 6.159658 0.000000 4.569208 2.398112 3.022654 3.750916 2.252257 2.345066 2.644316 2.465584 3.695973 0.000000 3.596187 2.787311 4.321534 4.541736 1.377878 2.291215 3.672639 3.727983 2.569381 1.404612 0.000000 4.534783 3.818920 2.369695 2.363793 2.158764 1.372187 1.458797 3.247027 3.563464 1.445321 2.230011 0.000000 1.461603 5.571087 6.859049 6.220418 2.504626 3.610735 5.866040 6.747505 1.531199 4.395239 3.134748 4.545552 0.000000 5.712192 1.274503 3.350756 4.796153 3.665679 3.843282 3.543433 1.369921 5.035601 1.508124 2.499067 2.765549 5.532785 0.000000 2.576728 6.177506 6.031700 4.796693 2.071104 2.454031 4.819205 6.720901 1.100959 4.282596 3.391143 3.776847 2.168671 5.729042 0.000000 3.364093 5.545538 6.454015 5.662984 2.114845 3.101293 5.393965 6.544685 1.105693 4.137889 2.962458 4.123376 2.169629 5.380192 1.796292 0.000000 3.772927 2.580111 5.254377 5.625255 2.188428 3.325898 4.717923 4.166344 2.927270 2.235207 1.086775 3.295868 3.097603 2.810020 3.931324 3.130150 0.000000 2.140053 6.557973 7.871002 7.067038 3.432500 4.481151 6.821458 7.813767 2.146797 5.437729 4.141344 5.531130 1.110649 6.578938 2.531163 2.418938 4.020423 0.000000 2.139372 4.908542 6.960886 6.673876 2.750866 4.039220 6.117881 6.400319 2.187565 4.206648 2.865869 4.707517 1.111051 5.102504 3.094734 2.564720 2.462430 1.798736 0.000000 0.989231 6.260538 7.367927 6.812191 3.801899 4.582660 6.479928 7.286505 3.279589 5.220636 4.243726 5.336454 2.031016 6.205333 3.526181 4.149052 4.236872 2.478900 2.388818 0.000000 6.881443 3.243190 1.804929 3.928281 4.756107 4.291918 2.713504 1.028707 6.230872 2.629619 4.021733 2.921494 6.953675 2.086701 6.635306 6.676441 4.674705 8.020309 6.765027 7.462947 0.000000 7.602027 2.552117 3.594877 5.674890 5.636829 5.554702 4.422366 1.019250 7.051715 3.390528 4.545884 4.263750 7.552410 2.054007 7.670526 7.396409 4.816474 8.614008 7.104795 8.035505 1.790656 0.000000 C6H8N4O4 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 0 192.08859999999993 AuxInfo=1/0/N:9,13,11,10,14,12,8,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:22OO1O1O1NN2NNCC3C3C3CC3HHHHHHHH/rB:;;;;s5;s3s4;;s5;;s5s10;s6s7s10;s1s9;s2s8s10;s9;s9;s11;s13;s13;s1;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9108175 0.4778331 0.3400625 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4596 LenP2D= 15814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.47D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -751.928663126199 -751.024897909378 0.903765216821 -751.552208229003 -0.527310319625 -749.642641989078 1.909566239926 -752.217536719535 -2.574894730457 -751.916711085662 0.300825633872 -752.269873820045 -0.353162734383 -752.333668197150 -0.063794377105 -752.339402942591 -0.005734745441 -752.341305556180 -0.001902613589 -752.341372719286 -0.000067163105 -752.341387292373 -0.000014573087 -752.341395065358 -0.000007772985 -752.341396591059 -0.000001525701 -752.341432151593 -0.000035560535 -752.341431872284 0.000000279309 -752.341432172924 -0.000000300640 -752.341432222297 -0.000000049374 -752.341432291825 -0.000000069527 -752.341432293001 -0.000000001176 -752.341432293096 -0.000000000095 -752.341432293096 0.000000000000 -752.341432293105 -0.000000000009 -752.341432293 23 7.492110037890e+02 -3.551081441934e+03 1.155053360188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 3.53D+02 8.96D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 3.63D+02 5.67D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 8.39D-01 8.92D-02. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 6.88D-04 2.39D-03. 56 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 1.19D-07 4.29D-05. 13 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 1.41D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 4.17D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.594 3.752 125.214 -13.788 -0.362 61.852 290.620 -0.954 297.392 -45.115 -1.371 98.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT843.700S 2017-07-26T00:29:27.000+02:00 -18.81334 -18.81214 -18.78862 -18.73575 -14.22888 -14.12391 -14.06890 -14.01767 -10.01976 -10.00698 -9.98688 -9.97739 -9.97340 -9.95798 -1.12480 -1.01752 -0.96644 -0.95799 -0.94853 -0.83182 -0.82680 -0.76650 -0.74271 -0.68150 -0.63284 -0.57895 -0.55172 -0.53929 -0.52775 -0.50478 -0.48698 -0.48528 -0.47752 -0.45358 -0.44490 -0.43879 -0.41950 -0.40188 -0.38864 -0.38011 -0.36283 -0.35289 -0.31103 -0.28842 -0.28062 -0.27184 -0.27116 -0.25793 -0.25033 -0.24942 -0.22955 -0.21093 -0.14886 -0.07244 -0.04426 0.01180 0.03643 0.05205 0.05486 0.07274 0.08194 0.08419 0.08878 0.10346 0.11850 0.12278 0.14312 0.14710 0.15045 0.15668 0.17998 0.20522 0.21604 0.22235 0.23129 0.23805 0.25324 0.26536 0.27604 0.28320 0.29955 0.30384 0.31487 0.32112 0.32571 0.33915 0.36456 0.37434 0.37959 0.40521 0.43641 0.44570 0.45808 0.46588 0.47730 0.49477 0.50074 0.50570 0.52610 0.54777 0.55260 0.58133 0.59953 0.61537 0.61719 0.62906 0.64079 0.67301 0.67620 0.71548 0.74289 0.74730 0.76636 0.77675 0.79757 0.82327 0.82777 0.85034 0.87906 0.88745 0.89828 0.93414 0.95204 0.99167 0.99493 1.02711 1.04410 1.05415 1.06974 1.11296 1.12628 1.16743 1.22921 1.26909 1.33378 1.33610 1.45402 1.46213 1.57274 1.61193 1.68254 1.72850 22.27498 22.43678 22.52533 22.56015 22.56265 22.67568 31.31233 31.38729 31.47212 31.49662 41.44035 41.44559 41.53599 41.55517 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 O O O O N N N N C C C C C C H H H H H H H H -0.440160 -0.289314 -0.243956 -0.152696 -0.077931 -0.006351 0.070638 -0.629215 -0.346253 0.062662 -0.191824 0.056591 -0.297973 0.184142 0.278708 0.232253 0.312562 0.214653 0.204996 0.359726 0.368705 0.330037 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N N C C C C C C -0.080434 -0.289314 -0.243956 -0.152696 -0.077931 -0.006351 0.070638 0.069527 0.164708 0.062662 0.120738 0.056591 0.121676 0.184142 0.00000 2.14388345e+00 1.02441406e+00 -3.12336087e-01 1.45593523e+02 3.75217768e+00 1.25214010e+02 -1.37878577e+01 -3.62394533e-01 6.18521709e+01 -8.0699 -5.2103 -0.0006 0.0005 0.0006 2.4775 15.8984 27.0089 58.0261 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 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2.9362 1.5392 2.9606 1.3173 1.0856 6.1220 1.7870 2.6236 1.0558 1.1047 1.0665 1.0990 1.1005 1.0582 1.0668 1.0942 0.0007 0.0048 0.0133 0.0298 0.0362 0.0803 0.1465 0.1481 0.0658 0.0701 0.3549 0.2319 0.9573 0.3256 0.4618 0.5584 0.4631 0.8245 1.3240 0.7491 0.5560 1.2409 2.4427 1.4540 0.3905 3.0012 0.8970 0.8188 1.3365 2.1562 2.1044 1.2700 4.0746 1.3953 1.2086 1.3968 0.9759 3.0641 1.5772 4.4134 2.1039 4.6167 2.2666 7.5449 3.3720 1.8092 3.5152 1.6569 1.3973 8.3612 2.6407 4.0703 5.4085 5.8464 5.7462 6.2810 6.8289 7.1037 8.0762 8.4808 1.4473 2.2323 0.9062 6.5466 20.0147 4.3390 0.8687 36.8749 28.4455 133.0781 1.2610 0.7422 5.2748 6.6020 11.0646 6.1832 63.6853 2.3601 3.9499 34.2820 16.6593 18.6791 45.3718 20.8087 158.2789 32.6336 45.3538 0.5748 9.0796 11.9037 53.7239 5.9103 14.0500 8.9085 32.1958 68.1863 27.6487 139.1996 39.1357 62.6499 35.8682 32.5410 44.7168 238.9241 15.5203 9.6427 34.5664 6.9526 12.4120 29.2138 143.6637 273.5522 56.7963 50.7182 38.8965 1.7067 4.5630 205.8885 9.4049 113.8204 8 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