Gaussian 09 GINC-KIMIK2027 CBGUSER 000224793 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.14609999999988 0 1 AuxInfo=1/0/N:19,18,15,11,10,17,16,12,9,8,14,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1,17.1/rA:30OOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;;;s8;s8;s9;s7s10;s1s5s8;s2s6s9;s11s12;s1s3;s2s4;s16;s17;s10;s11;s15;s7;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15510.inp" -scrdir="/scratch/" chk=000224793.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224793 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 15 16 17 18 18 18 19 19 19 13 16 14 17 16 17 6 13 14 12 23 24 9 10 13 11 14 12 20 15 21 15 22 18 19 25 26 27 28 29 30 1.3839 1.4157 1.3739 1.4291 1.1956 1.1921 1.3272 1.3409 1.3499 1.3999 1.0079 1.007 1.4225 1.4054 1.4524 1.4231 1.4393 1.3985 1.0883 1.3722 1.0933 1.4371 1.0885 1.4852 1.4831 1.1047 1.1008 1.1031 1.1033 1.1014 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 13 14 6 5 12 12 23 9 9 10 8 8 11 8 8 12 9 9 15 7 7 10 1 1 5 2 2 6 11 11 12 1 1 3 2 2 4 16 16 16 25 25 26 17 17 17 28 28 29 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 13 14 23 24 24 10 13 13 11 14 14 12 20 20 15 21 21 10 15 15 5 8 8 6 9 9 12 22 22 3 18 18 4 19 19 25 26 27 26 27 27 28 29 30 29 30 30 120.3057 121.5329 120.297 119.7629 118.4097 118.648 114.1736 120.5867 115.0011 124.4116 119.2849 116.284 124.4306 119.2425 118.8459 121.907 120.3405 118.1855 121.474 120.5413 118.9531 120.4189 117.5218 117.8141 124.4506 118.2378 117.3399 124.2039 120.1253 120.5774 119.2934 121.9885 106.3153 131.6257 121.397 106.1117 132.3452 110.1007 111.1838 112.672 107.4407 106.7649 108.4473 112.7312 111.2448 110.1301 108.3903 106.6475 107.4559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 17 17 14 14 13 6 6 5 5 23 23 24 24 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 11 11 8 8 20 20 9 9 21 21 7 7 10 10 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 13 13 16 16 14 14 17 17 6 13 13 14 14 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 5 8 3 18 6 9 4 19 14 1 8 2 9 10 15 10 15 11 14 11 14 12 20 12 20 1 5 1 5 15 21 15 21 2 6 2 6 7 15 7 15 12 22 12 22 11 22 11 22 25 26 27 25 26 27 28 29 30 28 29 30 -62.7369 122.3325 -17.2267 165.496 46.273 -138.8681 26.2407 -157.6428 -0.2611 -174.3426 0.2189 174.7187 0.2418 -17.5279 165.8433 -163.2202 20.1509 0.1285 -179.6265 179.8523 0.0973 -0.0892 -179.3208 -179.7857 0.9827 174.4116 -0.1353 -5.8766 179.5764 -0.2889 179.7559 179.4447 -0.5105 -174.6824 -0.16 5.5767 -179.9009 -176.3776 0.2017 2.8296 179.4088 0.4034 179.6772 -179.6429 -0.3691 176.2695 -3.0135 -0.3635 -179.6466 -106.2982 134.7471 12.7636 76.7914 -42.1633 -164.1468 -15.949 -137.9459 103.0229 159.5648 37.5679 -81.4633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8125 LenP2D= 26487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.26D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00281 0.00850 0.01067 0.01190 0.01465 0.01625 0.01638 0.01717 0.01726 0.01793 0.01811 0.01886 0.01925 0.02011 0.02062 0.02104 0.02170 0.02196 0.02524 0.02716 0.03673 0.04732 0.07177 0.07477 0.07619 0.07739 0.15927 0.15947 0.15997 0.16000 0.16000 0.16017 0.16022 0.16041 0.16136 0.16431 0.16854 0.22049 0.22628 0.23535 0.24153 0.24666 0.24742 0.24994 0.24998 0.25002 0.25017 0.25042 0.25215 0.25830 0.26203 0.27378 0.32962 0.33173 0.33336 0.33343 0.33508 0.33596 0.34147 0.34437 0.34670 0.35000 0.35031 0.36745 0.37310 0.38141 0.39117 0.40265 0.40803 0.42300 0.43124 0.43997 0.45295 0.46370 0.46499 0.48303 0.49242 0.50944 0.53336 0.53703 0.55019 1.06852 1.08304 RFO step: Lambda=-1.17819380D-07. 1 2 3 0.00209814 0.00000596 0.00000000 0.00000226 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 R29 R30 R31 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 A49 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 2.67767 2.72513 2.67567 2.72564 2.33763 2.33745 2.64259 2.53028 2.54040 2.62315 1.92048 1.92024 2.72525 2.67661 2.72246 2.69875 2.70502 2.67172 2.06822 2.62997 2.06675 2.72668 2.07269 2.85124 2.85080 2.08826 2.07809 2.08258 2.08291 2.07790 2.08804 2.08482 2.08504 2.07828 2.05964 2.11019 2.11184 2.06106 2.10690 2.00451 2.17178 2.07388 2.02869 2.18061 2.09163 2.07873 2.11282 2.09784 2.07685 2.10849 2.11906 2.08262 2.08151 2.03012 2.05314 2.19789 2.02597 2.05773 2.19730 2.11460 2.09363 2.07495 2.14853 1.89816 2.23635 2.14725 1.89727 2.23846 1.89937 1.91867 1.93468 1.90417 1.87455 1.93139 1.93295 1.91884 1.90071 1.93039 1.87413 1.90590 -1.04732 2.15869 -0.30116 2.85738 1.05981 -2.14837 0.30233 -2.85924 -0.00025 -3.08009 -0.00897 3.07745 0.00852 -0.00848 3.13486 -3.13453 0.00881 -0.00136 -3.14144 3.13872 -0.00136 0.00425 -3.13576 -3.13567 0.00750 3.07984 0.00955 -0.06334 -3.13362 -0.00160 3.13697 3.13834 -0.00627 -3.07521 -0.00746 0.06800 3.13574 3.13918 -0.00416 -0.00403 3.13582 0.00167 -3.14073 -3.13685 0.00394 3.14111 0.00031 0.00123 -3.13957 -1.34608 2.85262 0.71174 1.81356 -0.27092 -2.41180 -0.73551 -2.87408 1.32160 2.38475 0.24618 -1.84133 -0.00001 -0.00007 -0.00002 -0.00006 0.00007 0.00006 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00008 -0.00027 -0.00005 -0.00018 -0.00001 -0.00004 -0.00005 -0.00015 -0.00013 -0.00001 -0.00001 -0.00001 -0.00003 -0.00006 0.00014 -0.00004 0.00011 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00013 -0.00004 -0.00004 -0.00005 -0.00002 0.00012 0.00006 0.00038 0.00005 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00007 -0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00017 -0.00018 0.00002 0.00000 0.00001 -0.00002 -0.00005 0.00004 0.00002 0.00009 -0.00001 -0.00008 -0.00031 0.00014 0.00023 -0.00024 -0.00031 0.00045 0.00021 0.00012 -0.00027 0.00040 -0.00024 -0.00024 -0.00139 -0.00116 -0.00001 -0.00073 -0.00229 -0.00219 0.00178 0.00188 -0.00016 0.00050 0.00025 0.00008 -0.00002 -0.00070 -0.00086 -0.00165 -0.00180 -0.00021 -0.00007 -0.00019 -0.00005 0.00030 0.00024 0.00029 0.00022 -0.00040 -0.00014 -0.00038 -0.00012 0.00001 0.00010 -0.00014 -0.00006 0.00001 0.00013 0.00016 0.00028 -0.00036 -0.00020 -0.00029 -0.00013 0.00009 0.00018 0.00000 0.00008 0.00016 0.00007 0.00001 -0.00008 -0.00124 -0.00085 -0.00167 -0.00201 -0.00161 -0.00243 0.00257 0.00184 0.00223 0.00269 0.00196 0.00235 0.00000 -0.00011 -0.00011 -0.00002 0.00011 0.00007 -0.00004 0.00002 0.00006 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00020 0.00014 -0.00003 0.00005 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00021 0.00024 -0.00002 0.00009 -0.00009 -0.00002 0.00000 -0.00002 0.00002 -0.00012 0.00018 -0.00006 0.00001 0.00009 -0.00011 0.00000 0.00001 -0.00005 0.00009 -0.00005 -0.00001 0.00000 -0.00004 -0.00006 0.00005 0.00004 0.00000 -0.00139 -0.00159 0.00162 0.00170 -0.00181 -0.00213 0.00047 0.00000 -0.00013 -0.00006 0.00017 -0.00028 0.00007 -0.00115 -0.00118 -0.00003 -0.00005 -0.00004 0.00001 0.00001 0.00006 0.00009 0.00021 0.00003 0.00016 0.00008 -0.00013 0.00013 -0.00008 -0.00008 -0.00001 -0.00013 -0.00006 0.00032 -0.00004 0.00036 0.00001 -0.00005 -0.00002 -0.00018 -0.00015 0.00015 0.00013 0.00007 0.00006 -0.00007 -0.00006 -0.00010 -0.00008 0.00093 0.00081 0.00084 0.00101 0.00089 0.00093 0.00104 0.00100 0.00106 0.00054 0.00050 0.00056 -0.00008 -0.00038 -0.00016 -0.00020 0.00010 0.00003 -0.00008 -0.00013 -0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00013 -0.00006 0.00006 0.00006 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00006 -0.00001 0.00014 -0.00006 -0.00005 -0.00006 -0.00005 0.00015 -0.00014 0.00052 0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00002 0.00006 -0.00007 0.00001 -0.00001 0.00009 -0.00007 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00022 0.00026 -0.00004 0.00026 -0.00027 0.00000 0.00001 -0.00001 0.00000 -0.00017 0.00022 -0.00003 0.00011 0.00008 -0.00019 -0.00031 0.00015 0.00018 -0.00014 -0.00035 0.00044 0.00021 0.00008 -0.00033 0.00045 -0.00020 -0.00024 -0.00278 -0.00275 0.00161 0.00097 -0.00410 -0.00432 0.00225 0.00189 -0.00029 0.00045 0.00042 -0.00020 0.00005 -0.00185 -0.00203 -0.00168 -0.00186 -0.00025 -0.00006 -0.00018 0.00001 0.00039 0.00045 0.00032 0.00038 -0.00031 -0.00027 -0.00024 -0.00020 -0.00007 0.00009 -0.00027 -0.00011 0.00032 0.00009 0.00052 0.00029 -0.00040 -0.00022 -0.00047 -0.00028 0.00024 0.00031 0.00007 0.00014 0.00009 0.00002 -0.00009 -0.00016 -0.00031 -0.00004 -0.00082 -0.00099 -0.00072 -0.00150 0.00361 0.00284 0.00329 0.00323 0.00246 0.00291 2.67760 2.72475 2.67551 2.72544 2.33773 2.33747 2.64250 2.53015 2.54033 2.62314 1.92048 1.92024 2.72523 2.67655 2.72258 2.69870 2.70509 2.67178 2.06822 2.63000 2.06675 2.72663 2.07269 2.85118 2.85079 2.08840 2.07802 2.08253 2.08284 2.07784 2.08819 2.08468 2.08557 2.07830 2.05969 2.11016 2.11185 2.06108 2.10689 2.00454 2.17175 2.07393 2.02862 2.18063 2.09162 2.07881 2.11275 2.09780 2.07688 2.10850 2.11901 2.08266 2.08151 2.02990 2.05340 2.19785 2.02623 2.05746 2.19731 2.11461 2.09362 2.07495 2.14836 1.89837 2.23632 2.14736 1.89735 2.23827 1.89907 1.91882 1.93486 1.90403 1.87420 1.93183 1.93316 1.91892 1.90038 1.93084 1.87393 1.90566 -1.05010 2.15594 -0.29955 2.85835 1.05571 -2.15269 0.30458 -2.85736 -0.00054 -3.07964 -0.00855 3.07725 0.00857 -0.01033 3.13283 -3.13621 0.00695 -0.00160 -3.14150 3.13854 -0.00136 0.00464 -3.13530 -3.13536 0.00788 3.07952 0.00928 -0.06358 -3.13382 -0.00167 3.13707 3.13807 -0.00638 -3.07489 -0.00737 0.06852 3.13603 3.13878 -0.00438 -0.00449 3.13553 0.00191 -3.14042 -3.13678 0.00408 3.14119 0.00033 0.00113 -3.13973 -1.34639 2.85258 0.71091 1.81257 -0.27164 -2.41331 -0.73189 -2.87124 1.32489 2.38798 0.24864 -1.83842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.007615 0.002098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.158612e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 15 16 17 18 18 18 19 19 19 13 16 14 17 16 17 6 13 14 12 23 24 9 10 13 11 14 12 20 15 21 15 22 18 19 25 26 27 28 29 30 1.417 1.4421 1.4159 1.4423 1.237 1.2369 1.3984 1.339 1.3443 1.3881 1.0163 1.0161 1.4421 1.4164 1.4407 1.4281 1.4314 1.4138 1.0945 1.3917 1.0937 1.4429 1.0968 1.5088 1.5086 1.1051 1.0997 1.1021 1.1022 1.0996 1.1049 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 13 14 6 5 12 12 23 9 9 10 8 8 11 8 8 12 9 9 15 7 7 10 1 1 5 2 2 6 11 11 12 1 1 3 2 2 4 16 16 16 25 25 26 17 17 17 28 28 29 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 13 14 23 24 24 10 13 13 11 14 14 12 20 20 15 21 21 10 15 15 5 8 8 6 9 9 12 22 22 3 18 18 4 19 19 25 26 27 26 27 27 28 29 30 29 30 30 119.4516 119.4641 119.0764 118.0087 120.9047 120.9995 118.09 120.7164 114.8498 124.4337 118.8244 116.2355 124.94 119.8416 119.1024 121.0559 120.1975 118.9947 120.8075 121.413 119.3252 119.2618 116.3172 117.6364 125.9298 116.0797 117.8995 125.8963 121.1578 119.9563 118.8859 123.1018 108.7564 128.1335 123.0286 108.7058 128.254 108.826 109.9317 110.8488 109.1011 107.404 110.6604 110.75 109.9415 108.9027 110.603 107.3797 109.2 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 17 17 14 14 13 6 6 5 5 23 23 24 24 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 11 11 8 8 20 20 9 9 21 21 7 7 10 10 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 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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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14609999999988 AuxInfo=1/0/N:19,18,15,11,10,17,16,12,9,8,14,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1,17.1/rA:30OOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;;;s8;s8;s9;s7s10;s1s5s8;s2s6s9;s11s12;s1s3;s2s4;s16;s17;s10;s11;s15;s7;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.420070 0.000000 2.286241 6.189881 0.000000 6.246609 2.288765 6.189597 0.000000 2.329816 3.555166 3.102048 4.155950 0.000000 3.555345 2.337756 4.211837 3.000627 1.327204 0.000000 5.190236 6.448514 6.449760 7.941122 6.157724 6.452326 0.000000 2.429086 3.675230 3.793877 4.966553 2.472055 2.832563 3.705135 0.000000 3.686147 2.403293 4.799196 3.967391 2.818155 2.465468 4.210590 1.422487 0.000000 2.895687 4.855678 4.300767 6.203153 3.763255 4.237756 2.430019 1.405371 2.456219 0.000000 4.879369 2.877710 5.990115 4.570996 4.241214 3.776540 3.697244 2.455431 1.423108 2.833890 0.000000 4.291081 5.081570 5.576609 6.578732 4.890612 5.082806 1.399878 2.418877 2.812356 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1.413813 2.469169 0.000000 1.416964 4.094111 2.841602 4.924817 1.338967 2.359710 4.969527 1.440661 2.429300 2.527720 3.745919 3.800223 0.000000 4.095231 1.415905 4.921241 2.840284 2.351241 1.344323 5.672843 2.440065 1.431437 3.753587 2.535766 4.284744 2.680454 0.000000 5.137737 4.304068 6.391267 5.661667 5.106389 4.916882 2.443501 2.824075 2.444544 2.464773 1.391718 1.442896 4.260797 3.786428 0.000000 1.442075 6.368154 1.237020 6.611102 2.984442 4.323218 6.166345 3.576513 4.775517 3.985001 5.984831 5.367011 2.469163 4.982181 6.221076 0.000000 6.371147 1.442347 6.608228 1.236923 4.323997 2.988394 7.575473 4.782457 3.567234 5.990524 3.989817 6.237417 4.984299 2.468644 5.350865 6.990327 0.000000 2.399028 7.721167 2.472195 8.072461 4.220558 5.612461 6.944924 4.789214 6.080733 4.967745 7.252713 6.342504 3.719230 6.328447 7.358572 1.508811 8.407603 0.000000 7.723181 2.398296 8.067230 2.473144 5.611735 4.220668 8.681917 6.086666 4.781916 7.259159 4.976176 7.375103 6.329289 3.717941 6.330890 8.405790 1.508577 9.784436 0.000000 2.572970 5.870926 4.127697 6.886769 4.110498 4.903484 2.713179 2.170704 3.468988 1.094455 3.948694 2.189333 2.773067 4.610424 3.467881 3.528382 6.910452 4.262867 8.222073 0.000000 5.866776 2.595404 6.888716 4.126192 4.899293 4.129125 4.607538 3.459767 2.179415 3.947994 1.093678 3.465266 4.607547 2.786522 2.166127 6.908112 3.540158 8.219193 4.279521 5.042281 0.000000 6.211738 4.974799 7.428538 6.309212 6.178038 5.896759 2.664324 3.920779 3.440352 3.450863 2.159710 2.194075 5.357539 4.688793 1.096822 7.280977 5.945179 8.395105 6.766474 4.368586 2.499565 0.000000 5.079289 7.233404 6.412675 8.362483 6.416863 6.930738 1.016273 4.073585 4.861676 2.668043 4.559664 2.099705 5.122551 6.258540 3.374047 5.936872 8.294938 6.530163 9.468732 2.507545 5.513106 3.678966 0.000000 6.193892 6.931375 7.490027 8.149779 7.022748 7.205313 1.016147 4.546897 4.829841 3.366023 4.032309 2.100555 5.863926 6.254440 2.646599 7.157164 7.961248 7.958716 8.966922 3.725740 4.746534 2.429738 1.742945 0.000000 2.783303 7.828064 3.072956 8.257974 4.228605 5.609725 7.668966 5.218030 6.415636 5.576184 7.672441 6.978014 3.993517 6.481085 7.905693 2.138632 8.520426 1.105060 9.818439 4.960611 8.587108 8.967903 7.304813 8.683179 0.000000 3.339127 8.502649 2.662061 8.608871 5.024150 6.385331 7.604223 5.619023 6.892733 5.744048 8.042852 7.077167 4.581751 7.123970 8.118109 2.148730 9.070329 1.099676 10.482503 5.004154 9.004940 9.133840 7.134766 8.604578 1.796042 0.000000 2.527327 8.032717 3.256196 8.620049 4.697779 6.071158 6.422887 4.781624 6.168300 4.681623 7.214656 5.990565 3.943431 6.622186 7.138755 2.162085 8.859977 1.102053 10.224147 3.819646 8.237872 8.127262 5.900021 7.432735 1.778822 1.810799 0.000000 8.039268 2.533375 8.619074 3.250142 6.074590 4.705790 8.400213 6.175601 4.780424 7.224580 4.692312 7.155075 6.627207 3.947998 5.982119 8.862555 2.160772 10.229086 1.102226 8.245486 3.836848 6.276589 9.250643 8.582772 10.296071 10.984190 10.564640 0.000000 8.503870 3.341127 8.602294 2.661569 6.382806 5.021311 9.421157 6.901033 5.615397 8.053446 5.758270 8.139992 7.124751 4.581364 7.073424 9.067214 2.148573 10.480617 1.099575 9.011554 5.026894 7.451350 10.217211 9.672402 10.545413 11.104779 10.979026 1.810231 0.000000 7.825385 2.771189 8.248803 3.083562 5.606173 4.221697 9.253485 6.415527 5.200692 7.669523 5.575289 7.913984 6.476510 3.984123 6.955617 8.514572 2.139329 9.814487 1.104945 8.580005 4.968633 7.465089 9.996028 9.600962 9.723812 10.545621 10.284705 1.778592 1.796968 0.000000 0.4537272 0.2721036 0.1825062 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8108 LenP2D= 26370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.04D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -927.472107819059 -927.351312272492 0.120795546567 -927.692759022596 -0.341446750103 -927.767746877770 -0.074987855175 -927.842035080092 -0.074288202321 -927.846609910823 -0.004574830731 -927.847819324494 -0.001209413671 -927.847962851345 -0.000143526851 -927.847973590735 -0.000010739390 -927.847975804797 -0.000002214062 -927.847951402173 0.000024402624 -927.847951482269 -0.000000080096 -927.847951579665 -0.000000097396 -927.847951665103 -0.000000085438 -927.847951687570 -0.000000022466 -927.847951688223 -0.000000000653 -927.847951688315 -0.000000000092 -927.847951688295 0.000000000020 -927.847951688297 -0.000000000002 -927.847951688 19 9.246163855694e+02 -4.924699240599e+03 1.694592732427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.61298215e-01 -3.05583311e+00 4.17501829e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001549314 -0.008749302 0.014328688 -0.002571378 -0.010198751 0.012258093 -0.020080193 0.024142546 -0.061999267 0.010050024 0.041542976 -0.057465681 0.044849416 0.010156528 0.002398211 -0.048915963 -0.004922292 -0.001627699 -0.005953344 0.007528016 -0.005282454 0.007503048 0.019481780 0.002059219 -0.014002856 0.008396051 0.000105253 0.003449819 0.002034651 0.000382367 -0.015198677 0.008507960 0.000492904 0.007494415 -0.013937222 0.002778455 -0.015771977 -0.017430869 -0.001662900 0.022614887 -0.007043028 -0.000580719 0.008888024 -0.006040429 -0.000644070 0.020233240 -0.019318931 0.048802230 -0.009475021 -0.035958824 0.044594781 0.021120594 0.007488775 0.006258825 -0.023404502 0.000077374 0.006357151 0.004267616 -0.000700593 0.000253635 -0.000323947 -0.000912973 -0.000199163 -0.001331982 -0.005023349 -0.000662499 0.010964946 0.002942895 0.002197202 -0.005736206 -0.010910699 -0.000976456 -0.001082166 0.001297626 -0.001573092 0.000112166 0.002050077 -0.002697306 -0.003854102 -0.000236534 -0.002597290 0.003930066 0.001437789 -0.002440123 -0.000310892 0.002636333 -0.001773518 0.000985629 0.001662418 -0.001084776 0.061999267 0.016917347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.866130985007 -927.866166504873 -0.000035519866 -927.866165762629 0.000000742244 -927.866166760771 -0.000000998142 -927.866166834048 -0.000000073277 -927.866166846039 -0.000000011991 -927.866166846406 -0.000000000367 -927.866166846534 -0.000000000128 -927.866166846547 -0.000000000013 -927.866166847 9 9.236778757684e+02 -4.897248472723e+03 1.681518348934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816245 -18.815897 -18.772352 -18.772082 -14.038056 -14.033407 -14.029884 -10.042494 -10.042187 -10.003644 -10.002817 -9.983809 -9.948893 -9.942490 -9.934879 -9.934491 -9.924037 -9.914343 -9.913467 -1.021355 -1.019170 -0.960430 -0.953031 -0.920335 -0.872172 -0.799756 -0.766202 -0.723445 -0.705104 -0.696738 -0.691139 -0.619824 -0.615120 -0.589943 -0.558944 -0.529798 -0.519166 -0.498211 -0.494125 -0.449431 -0.445002 -0.441253 -0.429440 -0.421125 -0.415159 -0.414350 -0.410648 -0.404877 -0.388112 -0.379561 -0.369753 -0.368150 -0.361814 -0.352824 -0.343021 -0.341889 -0.338923 -0.325299 -0.302569 -0.297170 -0.277948 -0.265122 -0.264296 -0.241918 -0.236945 -0.228300 -0.201161 -0.192351 -0.095852 -0.074585 -0.055234 -0.053961 -0.021813 0.018699 0.034600 0.053558 0.066516 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6PZ 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 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 1.13237 0.85931 0.94723 0.89797 1.04031 1.18595 1.20466 0.24709 0.38159 0.40754 1.13236 0.85931 0.94723 0.89720 0.99737 1.23169 1.20252 0.19123 0.43969 0.40434 1.13256 0.85910 0.98317 0.84996 1.22139 1.10131 1.04722 0.36156 0.36512 0.25386 1.13256 0.85910 0.98317 0.84999 1.28635 1.03455 1.04904 0.39161 0.33435 0.25467 1.16001 0.82998 0.91020 0.79420 0.85326 1.12867 0.85588 -0.01006 0.25465 0.27675 1.16002 0.82997 0.91061 0.79745 0.90292 1.06137 0.87179 0.06101 0.18316 0.28107 1.15903 0.83140 0.81198 0.76029 0.97507 0.97334 1.20731 0.21993 0.21318 0.54265 1.17432 0.81380 0.75556 0.43951 0.92326 0.91169 0.78451 -0.18735 -0.08693 0.19851 1.17427 0.81385 0.75076 0.44613 0.90851 0.91425 0.81328 -0.15668 -0.06415 0.20837 1.17425 0.81407 0.73858 0.58373 0.93806 0.89157 0.82222 0.21259 0.14858 0.25219 1.17438 0.81400 0.75402 0.56106 0.95882 0.90395 0.74849 0.15780 0.05770 0.21859 1.17445 0.81408 0.77107 0.30556 0.90190 0.88262 0.76907 -0.20947 -0.13942 0.17179 1.17436 0.81391 0.77333 0.32436 0.77324 0.91981 0.83847 -0.02644 0.15224 0.20266 1.17438 0.81389 0.77565 0.31244 0.77661 0.92124 0.82868 -0.00906 0.12974 0.20036 1.17435 0.81410 0.74869 0.55604 0.89563 0.93584 0.79157 0.05690 0.18862 0.25458 1.17475 0.81401 0.81514 0.24213 0.87092 0.73111 0.80070 0.06699 0.13145 0.08264 1.17475 0.81401 0.81530 0.24224 0.87678 0.72623 0.79938 0.06874 0.13042 0.08200 1.17417 0.81434 0.72874 0.70882 0.86609 0.93999 0.94115 0.14764 0.20587 0.21470 1.17417 0.81434 0.72868 0.70932 0.85974 0.94532 0.94243 0.13990 0.21211 0.21527 0.51075 0.23505 0.51181 0.22842 0.51382 0.25916 0.49331 0.18772 0.49384 0.18967 0.50025 0.23579 0.50509 0.24690 0.50407 0.24932 0.50376 0.24808 0.50511 0.24673 0.50030 0.23602 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 30 O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.304019 -0.302952 -0.175248 -0.175388 -0.053542 -0.059364 -0.694174 0.273122 0.191411 -0.575826 -0.348811 0.558346 0.054086 0.076077 -0.416302 0.270154 0.270162 -0.741513 -0.741279 0.254209 0.259767 0.227025 0.318968 0.316497 0.263966 0.248013 0.246611 0.248166 0.248158 0.263683 0.00000 9.47522375e-01 -3.39461440e+00 5.21310842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4084 -8.6282 1.3250 9.0555 -72.9881 -93.0860 -120.2350 -1.7717 -2.2796 10.5229 22.4483 2.3504 -24.7987 -1.7717 -2.2796 10.5229 -5.6004 -133.1743 54.2482 53.4168 5.7155 28.5789 0.2143 -3.4290 3.8096 8.1925 -3550.6735 -2055.5079 -372.3821 -41.5429 -44.6245 -176.8403 122.6223 -3.3027 -16.5695 -980.5890 -885.0829 -555.3170 75.6976 -17.0089 -10.9465 0 -927.8661668 7.298E-9 3.099E-5 16.6897521,1.7474527,-18.4372048,-1.317226,-1.6948588,7.823539 C01 [X(C12H11N3O4)] 0.9475224 -3.3946144 0.5213108 @ -0.000017514 0.000117865 0.000021884 -0.000011968 -0.000000191 -0.000075707 -0.000046071 0.000021662 -0.000050242 0.000007396 0.000037989 -0.000057282 0.000005516 0.000001872 -0.000002840 0.000041043 -0.000002411 0.000001025 -0.000002785 0.000002097 0.000010254 -0.000021201 0.000002029 -0.000023578 -0.000013452 -0.000019712 0.000014464 -0.000003207 0.000016438 0.000006220 -0.000008550 0.000014647 -0.000005506 -0.000007158 -0.000017733 0.000002674 0.000018772 -0.000031839 -0.000029274 -0.000015216 0.000005257 0.000018660 0.000010758 0.000001684 -0.000016011 0.000036001 -0.000103779 0.000101524 0.000023184 -0.000042678 0.000120375 0.000023337 -0.000002936 -0.000048556 -0.000020391 -0.000022665 -0.000046979 0.000000739 -0.000007636 0.000008379 -0.000000740 -0.000002737 -0.000000678 -0.000003310 0.000001111 -0.000007133 -0.000002049 0.000004643 -0.000021958 -0.000002116 -0.000001842 0.000005759 -0.000002063 -0.000009880 0.000025255 -0.000006677 0.000006317 0.000015463 -0.000005109 0.000001806 0.000015408 0.000006246 0.000009615 0.000010873 0.000014555 0.000005822 0.000002881 0.000002031 0.000015185 0.000004646 250.14609999999988 AuxInfo=1/0/N:19,18,15,11,10,17,16,12,9,8,14,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1,17.1/rA:30OOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;;;s8;s8;s9;s7s10;s1s5s8;s2s6s9;s11s12;s1s3;s2s4;s16;s17;s10;s11;s15;s7;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000224793 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14609999999988 0 1 AuxInfo=1/0/N:19,18,15,11,10,17,16,12,9,8,14,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1,17.1/rA:30OOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;;;s8;s8;s9;s7s10;s1s5s8;s2s6s9;s11s12;s1s3;s2s4;s16;s17;s10;s11;s15;s7;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13329.inp" -scrdir="/scratch/" chk=000224793-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224793 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000127 0.000034 0.021828 0.006276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.147672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.1860482167 212 500 212 68 68 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 30 30 30 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 0 250.14609999999988 AuxInfo=1/0/N:19,18,15,11,10,17,16,12,9,8,14,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1,17.1/rA:30OOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;;;s8;s8;s9;s7s10;s1s5s8;s2s6s9;s11s12;s1s3;s2s4;s16;s17;s10;s11;s15;s7;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.506546 0.000000 2.357594 6.224063 0.000000 6.228342 2.356944 6.030865 0.000000 2.341557 3.627395 3.099254 4.253556 0.000000 3.634664 2.342129 4.247051 3.107856 1.398397 0.000000 5.207723 6.516141 6.550592 7.711887 6.183120 6.499944 0.000000 2.444812 3.732355 3.863983 4.857366 2.476325 2.864484 3.728451 0.000000 3.725444 2.439374 4.852454 3.849261 2.841305 2.472395 4.244215 1.442143 0.000000 2.901162 4.920713 4.406042 6.050078 3.773288 4.280860 2.443660 1.416400 2.484490 0.000000 4.912306 2.914158 6.049739 4.400133 4.269378 3.785889 3.721195 2.470875 1.428118 2.854354 0.000000 4.313505 5.159894 5.687959 6.400034 4.925367 5.137624 1.388110 2.449080 2.856587 1.413814 2.469170 0.000000 1.416964 4.094110 2.841602 4.924817 1.338967 2.359710 4.969527 1.440661 2.429301 2.527720 3.745919 3.800223 0.000000 4.095230 1.415905 4.921241 2.840284 2.351240 1.344322 5.672844 2.440065 1.431437 3.753587 2.535766 4.284744 2.680454 0.000000 5.137736 4.304068 6.391267 5.661667 5.106389 4.916882 2.443501 2.824074 2.444544 2.464773 1.391718 1.442895 4.260796 3.786428 0.000000 1.442075 6.368155 1.237020 6.611102 2.984442 4.323218 6.166345 3.576513 4.775518 3.985001 5.984832 5.367012 2.469163 4.982181 6.221076 0.000000 6.371147 1.442347 6.608229 1.236923 4.323998 2.988394 7.575474 4.782458 3.567234 5.990524 3.989817 6.237417 4.984299 2.468645 5.350865 6.990328 0.000000 2.399029 7.721167 2.472196 8.072461 4.220558 5.612462 6.944924 4.789214 6.080734 4.967746 7.252713 6.342505 3.719231 6.328447 7.358572 1.508810 8.407604 0.000000 7.723181 2.398296 8.067230 2.473144 5.611735 4.220667 8.681917 6.086666 4.781915 7.259158 4.976176 7.375103 6.329288 3.717941 6.330890 8.405790 1.508577 9.784436 0.000000 2.572970 5.870927 4.127697 6.886769 4.110498 4.903484 2.713180 2.170704 3.468989 1.094455 3.948695 2.189334 2.773067 4.610424 3.467881 3.528382 6.910453 4.262867 8.222073 0.000000 5.866775 2.595405 6.888716 4.126193 4.899294 4.129125 4.607538 3.459767 2.179415 3.947993 1.093678 3.465265 4.607547 2.786523 2.166127 6.908113 3.540159 8.219193 4.279522 5.042282 0.000000 6.211738 4.974799 7.428538 6.309212 6.178038 5.896759 2.664324 3.920779 3.440351 3.450863 2.159710 2.194075 5.357539 4.688793 1.096822 7.280977 5.945179 8.395105 6.766474 4.368586 2.499565 0.000000 5.079288 7.233404 6.412675 8.362483 6.416863 6.930738 1.016273 4.073585 4.861676 2.668043 4.559664 2.099705 5.122551 6.258540 3.374047 5.936872 8.294938 6.530163 9.468732 2.507545 5.513106 3.678967 0.000000 6.193891 6.931375 7.490027 8.149778 7.022747 7.205312 1.016146 4.546896 4.829841 3.366023 4.032308 2.100554 5.863925 6.254440 2.646598 7.157164 7.961248 7.958716 8.966922 3.725740 4.746534 2.429738 1.742946 0.000000 2.783304 7.828064 3.072956 8.257974 4.228605 5.609726 7.668967 5.218030 6.415636 5.576184 7.672441 6.978014 3.993517 6.481084 7.905693 2.138632 8.520426 1.105061 9.818438 4.960610 8.587108 8.967903 7.304813 8.683179 0.000000 3.339127 8.502649 2.662061 8.608870 5.024150 6.385332 7.604223 5.619023 6.892733 5.744048 8.042852 7.077167 4.581751 7.123969 8.118108 2.148729 9.070329 1.099675 10.482503 5.004153 9.004940 9.133840 7.134765 8.604577 1.796042 0.000000 2.527327 8.032717 3.256196 8.620049 4.697778 6.071158 6.422887 4.781624 6.168300 4.681623 7.214656 5.990566 3.943431 6.622186 7.138755 2.162085 8.859977 1.102053 10.224147 3.819646 8.237872 8.127262 5.900021 7.432735 1.778822 1.810799 0.000000 8.039268 2.533375 8.619074 3.250143 6.074591 4.705790 8.400214 6.175602 4.780424 7.224580 4.692312 7.155076 6.627207 3.947999 5.982120 8.862556 2.160772 10.229086 1.102226 8.245486 3.836849 6.276589 9.250643 8.582772 10.296072 10.984190 10.564641 0.000000 8.503869 3.341127 8.602294 2.661569 6.382805 5.021310 9.421157 6.901033 5.615396 8.053445 5.758269 8.139992 7.124751 4.581363 7.073424 9.067215 2.148573 10.480617 1.099575 9.011554 5.026894 7.451350 10.217211 9.672402 10.545413 11.104779 10.979026 1.810230 0.000000 7.825385 2.771189 8.248804 3.083563 5.606173 4.221697 9.253486 6.415528 5.200692 7.669523 5.575290 7.913985 6.476510 3.984123 6.955618 8.514572 2.139329 9.814487 1.104946 8.580006 4.968634 7.465090 9.996029 9.600962 9.723812 10.545621 10.284705 1.778592 1.796968 0.000000 C12H11N3O4 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 0 250.14609999999988 AuxInfo=1/0/N:19,18,15,11,10,17,16,12,9,8,14,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1,17.1/rA:30OOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;;;s8;s8;s9;s7s10;s1s5s8;s2s6s9;s11s12;s1s3;s2s4;s16;s17;s10;s11;s15;s7;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4537271 0.2721036 0.1825062 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= 9316 NPrTT= 48637 LenC2= 8108 LenP2D= 26370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.04D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -927.486295136120 -927.252995398255 0.233299737866 -927.695618174188 -0.442622775933 -927.752131697867 -0.056513523679 -927.850571772597 -0.098440074730 -927.863386829030 -0.012815056433 -927.865773001657 -0.002386172627 -927.866050417895 -0.000277416238 -927.866071044476 -0.000020626582 -927.866075485829 -0.000004441352 -927.866181047038 -0.000105561209 -927.866180683392 0.000000363646 -927.866181331678 -0.000000648286 -927.866181379905 -0.000000048227 -927.866181430456 -0.000000050552 -927.866181431974 -0.000000001518 -927.866181432051 -0.000000000077 -927.866181432066 -0.000000000015 -927.866181432076 -0.000000000010 -927.866181432 19 9.236777977147e+02 -4.897248282367e+03 1.681518255004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735081. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 6.48D+02 1.46D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 2.89D+02 3.56D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 1.34D+00 1.14D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 6.00D-04 3.14D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 1.10D-07 2.60D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 1.31D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 3.01D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.579 11.461 213.784 2.068 6.757 97.024 390.907 45.012 473.383 7.224 18.573 192.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1897.300S Fri Dec 1 22:15:09 2017 -18.81624 -18.81590 -18.77235 -18.77208 -14.03806 -14.03341 -14.02988 -10.04249 -10.04219 -10.00365 -10.00282 -9.98381 -9.94890 -9.94249 -9.93488 -9.93449 -9.92404 -9.91434 -9.91347 -1.02135 -1.01917 -0.96043 -0.95303 -0.92034 -0.87217 -0.79976 -0.76620 -0.72345 -0.70510 -0.69674 -0.69114 -0.61982 -0.61512 -0.58994 -0.55894 -0.52980 -0.51917 -0.49821 -0.49413 -0.44943 -0.44500 -0.44125 -0.42944 -0.42113 -0.41516 -0.41435 -0.41065 -0.40488 -0.38811 -0.37956 -0.36975 -0.36815 -0.36181 -0.35282 -0.34302 -0.34189 -0.33892 -0.32530 -0.30257 -0.29717 -0.27795 -0.26512 -0.26430 -0.24192 -0.23695 -0.22830 -0.20116 -0.19235 -0.09585 -0.07459 -0.05523 -0.05396 -0.02181 0.01870 0.03460 0.05356 0.06651 0.07941 0.09465 0.10329 0.10611 0.11097 0.12564 0.13019 0.13701 0.14332 0.14709 0.14894 0.15364 0.16143 0.16430 0.17184 0.18331 0.19529 0.20244 0.20854 0.22273 0.22556 0.23232 0.23924 0.24392 0.25147 0.25586 0.25969 0.26753 0.27186 0.27571 0.27825 0.28894 0.30157 0.30710 0.31419 0.33164 0.33549 0.35187 0.35509 0.36196 0.36382 0.37071 0.37830 0.38409 0.39327 0.39622 0.40432 0.40885 0.41778 0.43188 0.44218 0.45104 0.46094 0.47162 0.49026 0.50171 0.50529 0.51243 0.52871 0.54283 0.54527 0.56801 0.57740 0.59051 0.60255 0.62457 0.63224 0.63559 0.64313 0.65675 0.67403 0.68922 0.69154 0.71256 0.72691 0.74037 0.74573 0.78223 0.78841 0.80836 0.82683 0.83892 0.85951 0.85986 0.88395 0.89658 0.90113 0.91613 0.93026 0.95078 0.95684 0.96991 0.99114 1.00052 1.01297 1.03480 1.06843 1.06905 1.07242 1.08637 1.12454 1.14496 1.15332 1.17604 1.20540 1.25195 1.27686 1.31231 1.37177 1.38306 1.44125 1.49161 1.62666 1.64907 1.69522 1.78128 22.25297 22.35411 22.36200 22.47450 22.55225 22.57246 22.59701 22.60121 22.62858 22.68910 22.70391 22.76924 31.46487 31.47792 31.54266 41.50588 41.50943 41.51407 41.55065 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 30 O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.304016 -0.302952 -0.175247 -0.175383 -0.053532 -0.059352 -0.694189 0.273126 0.191362 -0.575793 -0.348795 0.558362 0.054079 0.076057 -0.416315 0.270159 0.270146 -0.741522 -0.741276 0.254217 0.259756 0.227032 0.318974 0.316499 0.263964 0.248015 0.246621 0.248157 0.248160 0.263686 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 15 16 17 18 19 O O O O N N N C C C C C C C C C C C C -0.304016 -0.302952 -0.175247 -0.175383 -0.053532 -0.059352 -0.058716 0.273126 0.191362 -0.321576 -0.089039 0.558362 0.054079 0.076057 -0.189282 0.270159 0.270146 0.017078 0.018727 0.00000 8.22875761e-01 3.41641986e+00 -5.86454795e-01 2.22578657e+02 1.14607580e+01 2.13784211e+02 2.06779167e+00 6.75708661e+00 9.70241641e+01 -6.5747 -4.0721 -0.0007 -0.0006 0.0005 1.9429 27.2343 30.6199 45.7796 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 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|A|A|A 27.2236 30.6083 45.7780 53.0487 60.3990 85.4568 95.1737 100.7862 120.8657 156.9243 184.9047 197.3724 253.6123 280.9372 308.7414 331.2291 375.9349 407.6861 410.9427 421.5295 452.0413 458.8680 491.9000 512.9912 522.7300 526.1438 538.9954 560.8874 587.5095 605.3057 662.7024 683.4890 707.2736 724.0355 728.9569 782.6552 796.5768 827.1315 839.1065 883.3448 913.3794 976.3022 980.6158 982.4684 1012.9326 1029.8855 1038.2120 1039.1089 1051.1053 1104.3470 1136.0333 1152.4235 1164.2351 1242.3029 1274.8995 1291.3938 1325.7501 1361.8297 1383.2131 1383.2582 1401.5869 1436.7074 1451.7573 1452.0326 1452.0746 1452.2186 1495.7176 1534.3308 1557.9028 1638.6328 1650.6034 1704.0383 1706.4402 3008.1353 3008.4150 3099.2454 3099.3738 3129.1598 3143.0015 3143.3472 3155.6234 3172.5738 3560.9488 3700.1127 7.0398 6.4988 6.6148 3.1553 3.3542 3.9467 1.1727 1.0728 6.7819 5.9050 9.6685 6.9086 4.1853 5.1223 3.9727 5.3203 4.3120 1.2738 6.2573 2.1180 1.2679 6.0470 4.9533 5.6520 4.1256 3.5988 3.8685 6.1199 6.6577 5.9559 4.0838 6.8067 7.2054 6.7026 6.5603 4.1445 7.1902 6.7810 1.6888 1.7243 4.3353 1.3527 2.2990 2.1641 3.4794 3.7328 1.6551 1.6965 1.8574 7.8045 2.6686 2.3218 1.5104 1.6243 2.8840 5.8367 5.6397 2.9550 1.2431 1.2409 5.1826 9.1682 1.0520 1.0535 1.0510 1.0529 4.6379 6.6229 7.0576 3.3830 1.4125 10.7930 10.7889 1.0373 1.0372 1.0960 1.0957 1.0895 1.1021 1.1020 1.0917 1.0954 1.0453 1.1040 0.0031 0.0036 0.0082 0.0052 0.0072 0.0170 0.0063 0.0064 0.0584 0.0857 0.1948 0.1586 0.1586 0.2382 0.2231 0.3439 0.3590 0.1247 0.6226 0.2217 0.1527 0.7502 0.7062 0.8763 0.6642 0.5870 0.6622 1.1343 1.3539 1.2857 1.0567 1.8735 2.1237 2.0702 2.0539 1.4958 2.6881 2.7333 0.7006 0.7927 2.1309 0.7596 1.3026 1.2308 2.1034 2.3327 1.0511 1.0793 1.2090 5.6080 2.0292 1.8167 1.2062 1.4769 2.7618 5.7351 5.8402 3.2289 1.4013 1.3989 5.9984 11.1499 1.3064 1.3087 1.3057 1.3083 6.1132 9.1863 10.0922 5.3520 2.2674 18.4651 18.5101 5.5302 5.5306 6.2023 6.2014 6.2853 6.4142 6.4150 6.4052 6.4959 7.8094 8.9055 0.0726 3.6233 2.4632 7.5634 1.5197 0.0894 0.1212 0.0675 0.3222 0.2136 0.2016 2.8316 2.2188 4.6819 4.3079 4.6617 0.1958 41.5917 0.1878 0.3049 263.6215 7.2394 11.9390 11.4941 0.8504 3.4703 9.3763 28.6809 6.7848 19.3819 12.9447 0.7690 12.1468 13.9670 3.1686 12.1001 105.0129 198.5509 33.6617 31.3684 17.7146 1.6760 270.1663 74.1157 11.3813 122.4120 22.0397 5.5119 54.5108 119.3565 840.2282 303.7364 32.1204 29.9469 1.2890 171.7018 66.8002 48.0342 26.4675 89.2508 93.3763 58.8353 16.9204 9.9499 20.7054 41.5885 32.8506 4.6933 18.1157 99.6657 372.0861 3.7905 345.6017 1.0211 0.9113 5.9980 6.2322 14.4006 10.6432 11.5897 7.2582 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