Gaussian 09 GINC-KIMIK2032 CBGUSER 000224565 EM64L-G09RevD.01 2-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 172.0972 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,7,13,5,4,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:23OOO1N2NC3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;s5s6;s6;s4s7;s1s6;s4s8;s9;s2s3s8;s10;s10;s11;s12;s12;s12;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24432.inp" -scrdir="/scratch/" chk=000224565.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 000224565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 12 12 12 10 22 13 23 13 9 11 7 20 21 7 8 10 9 11 13 12 14 15 16 17 18 19 1.4388 0.9807 1.38 0.997 1.213 1.3526 1.3548 1.4134 1.0116 1.0221 1.4144 1.4111 1.5094 1.4376 1.4085 1.4751 1.4924 1.1114 1.1111 1.1011 1.0982 1.1052 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 9 7 7 20 7 7 8 5 5 6 6 6 11 4 4 7 1 1 1 6 6 14 4 4 8 9 9 9 17 17 18 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 22 23 11 20 21 21 8 10 10 6 9 9 11 13 13 7 12 12 6 14 15 14 15 15 8 16 16 17 18 19 18 19 19 3 8 8 109.8909 111.9795 119.1763 115.286 115.124 110.9282 118.3792 119.756 121.8546 121.4111 119.7267 118.5983 119.3176 122.1514 118.531 121.909 116.5529 121.5372 110.7767 103.2691 108.7317 111.0448 113.8979 108.5541 122.6146 116.317 121.0683 111.9969 111.4138 111.2871 106.693 108.5408 106.6453 118.2054 111.1347 130.6593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 11 11 9 9 20 20 21 21 8 8 10 10 7 7 10 10 7 7 7 8 8 8 5 5 6 6 6 6 13 13 6 6 11 11 4 4 4 7 7 7 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 13 13 9 9 11 11 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 6 14 15 3 8 7 12 8 16 6 9 6 9 5 9 5 9 11 13 11 13 1 14 15 1 14 15 4 12 4 12 4 16 4 16 2 3 2 3 17 18 19 17 18 19 -71.2002 169.8477 54.6856 0.4511 -179.7852 0.2405 -179.424 -0.5558 179.4962 154.7409 -31.2437 23.6041 -162.3805 173.3413 -0.7398 -5.5206 -179.6017 0.4537 -179.4464 179.2904 -0.6096 -47.7782 66.3645 -170.7203 133.4007 -112.4566 10.4586 -173.773 5.8748 0.4103 -179.9419 0.2052 -179.8492 -179.8911 0.0545 179.0352 -1.2393 -0.8656 178.8598 -117.3561 2.0627 120.9453 62.9781 -177.6031 -58.7205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4560 LenP2D= 15900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.84D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00370 0.00781 0.01060 0.01116 0.01425 0.01482 0.01675 0.01731 0.01820 0.01947 0.01982 0.02171 0.02555 0.04277 0.05883 0.06933 0.07169 0.07431 0.07666 0.11769 0.14542 0.15185 0.15864 0.15994 0.16019 0.16076 0.16091 0.16482 0.16698 0.21744 0.23040 0.23952 0.24610 0.24965 0.25083 0.25736 0.29115 0.29760 0.32315 0.32521 0.32986 0.33126 0.33524 0.33699 0.33864 0.34138 0.36703 0.38954 0.39753 0.41874 0.42986 0.44380 0.45913 0.47254 0.47842 0.48762 0.49917 0.51435 0.52443 0.53446 0.75145 0.86536 RFO step: Lambda=-3.55962867D-08. 1 2 3 0.00121508 0.00000162 0.00000000 0.00000144 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.82161 1.87068 2.65440 1.88063 2.38067 2.57394 2.57015 2.62459 1.92002 1.93884 2.70969 2.69754 2.87321 2.71849 2.68812 2.81213 2.85615 2.08839 2.07648 2.06357 2.09547 2.07882 2.09495 1.89544 1.88786 2.07571 2.09828 2.04894 2.09147 2.05337 2.05137 2.17516 2.09056 2.11295 2.07915 2.07657 2.13715 2.06880 2.12940 2.04915 2.10459 1.95994 1.79574 1.92167 1.90589 1.95522 1.91872 2.15005 2.03717 2.09597 1.94912 1.90081 1.95208 1.89194 1.87637 1.89180 2.09567 1.96026 2.22695 -1.24040 2.99575 0.95123 -0.01923 3.09793 0.00032 -3.13128 0.03427 -3.10815 -3.10100 0.00552 0.35706 -2.81960 -3.10710 0.06888 0.11735 -2.98985 -0.03705 3.06466 3.01523 -0.16624 -0.95673 1.02348 -3.12993 2.27408 -2.02889 0.10088 3.12387 -0.02803 -0.05257 3.07872 -0.01524 3.12721 -3.11853 0.02392 2.90815 -0.26014 -0.27315 2.84175 -2.08299 0.00587 2.09639 1.06845 -3.12587 -1.03535 0.00001 0.00001 0.00005 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 0.00003 0.00000 0.00003 0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00006 0.00000 -0.00004 0.00006 0.00002 -0.00004 0.00002 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00009 0.00002 -0.00004 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00012 0.00003 0.00010 -0.00008 -0.00009 -0.00006 0.00025 0.00050 0.00004 -0.00004 0.00006 -0.00010 0.00013 0.00013 -0.00013 -0.00013 -0.00006 -0.00006 -0.00031 -0.00031 0.00015 0.00058 0.00041 0.00084 0.00067 0.00065 0.00059 0.00041 0.00039 0.00032 -0.00004 0.00005 -0.00004 0.00005 -0.00015 0.00002 -0.00057 -0.00040 0.00267 0.00294 0.00310 0.00337 0.00014 0.00015 0.00014 0.00006 0.00006 0.00006 0.00003 0.00001 0.00007 0.00006 0.00001 0.00001 0.00000 0.00002 0.00004 0.00004 -0.00001 0.00000 0.00009 0.00000 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00006 0.00021 0.00001 -0.00002 -0.00002 -0.00005 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00005 0.00012 0.00000 -0.00003 -0.00008 0.00006 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00005 -0.00003 0.00008 0.00004 0.00001 -0.00005 -0.00021 -0.00022 -0.00034 -0.00002 -0.00006 0.00015 0.00010 -0.00002 0.00005 -0.00052 -0.00051 -0.00020 -0.00019 -0.00003 -0.00004 -0.00016 -0.00017 0.00016 0.00017 0.00030 0.00031 0.00022 0.00031 0.00032 0.00008 0.00017 0.00017 -0.00013 -0.00007 -0.00012 -0.00006 -0.00014 -0.00021 -0.00015 -0.00022 -0.00014 -0.00018 -0.00013 -0.00017 0.00141 0.00132 0.00143 0.00135 0.00127 0.00138 0.00006 0.00000 0.00007 0.00004 0.00001 0.00001 0.00000 0.00002 0.00003 0.00005 0.00002 0.00006 0.00012 0.00000 0.00000 0.00006 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00010 0.00016 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00005 0.00010 0.00000 -0.00005 0.00004 -0.00002 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00009 0.00009 -0.00001 -0.00012 0.00001 0.00004 0.00000 -0.00004 -0.00002 -0.00001 0.00004 -0.00005 -0.00003 0.00007 -0.00009 0.00005 0.00005 -0.00029 -0.00031 -0.00041 0.00023 0.00045 0.00019 0.00005 0.00004 -0.00006 -0.00040 -0.00038 -0.00033 -0.00032 -0.00009 -0.00010 -0.00047 -0.00048 0.00031 0.00075 0.00071 0.00115 0.00089 0.00097 0.00090 0.00048 0.00056 0.00049 -0.00017 -0.00003 -0.00016 -0.00002 -0.00029 -0.00019 -0.00071 -0.00062 0.00253 0.00276 0.00296 0.00320 0.00155 0.00147 0.00157 0.00141 0.00133 0.00144 2.82167 1.87068 2.65447 1.88067 2.38068 2.57395 2.57015 2.62461 1.92005 1.93889 2.70971 2.69760 2.87333 2.71849 2.68812 2.81219 2.85615 2.08836 2.07648 2.06358 2.09550 2.07882 2.09494 1.89554 1.88802 2.07571 2.09826 2.04892 2.09149 2.05335 2.05132 2.17527 2.09056 2.11291 2.07920 2.07655 2.13719 2.06879 2.12938 2.04918 2.10459 1.95989 1.79583 1.92176 1.90588 1.95510 1.91873 2.15008 2.03717 2.09593 1.94910 1.90080 1.95212 1.89189 1.87634 1.89187 2.09558 1.96031 2.22700 -1.24068 2.99544 0.95082 -0.01900 3.09837 0.00051 -3.13123 0.03431 -3.10821 -3.10140 0.00514 0.35673 -2.81992 -3.10719 0.06878 0.11688 -2.99033 -0.03675 3.06541 3.01594 -0.16509 -0.95583 1.02445 -3.12903 2.27457 -2.02833 0.10137 3.12370 -0.02806 -0.05272 3.07870 -0.01553 3.12701 -3.11924 0.02330 2.91068 -0.25737 -0.27019 2.84495 -2.08144 0.00734 2.09797 1.06987 -3.12454 -1.03392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000013 0.008835 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.451572e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 12 12 12 10 22 13 23 13 9 11 7 20 21 7 8 10 9 11 13 12 14 15 16 17 18 19 1.4931 0.9899 1.4046 0.9952 1.2598 1.3621 1.3601 1.3889 1.016 1.026 1.4339 1.4275 1.5204 1.4386 1.4225 1.4881 1.5114 1.1051 1.0988 1.092 1.1089 1.1001 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 13 9 7 7 20 7 7 8 5 5 6 6 6 11 4 4 7 1 1 1 6 6 14 4 4 8 9 9 9 17 17 18 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 22 23 11 20 21 21 8 10 10 6 9 9 11 13 13 7 12 12 6 14 15 14 15 15 8 16 16 17 18 19 18 19 19 3 8 8 108.6008 108.1664 118.9295 120.2225 117.3953 119.8325 117.6495 117.5349 124.6277 119.7801 121.0632 119.1267 118.9788 122.4495 118.5335 122.0059 117.4078 120.5838 112.2963 102.8885 110.1036 109.1994 112.0257 109.9343 123.1886 116.7213 120.0902 111.6764 108.9082 111.8461 108.4004 107.508 108.3919 120.0732 112.3147 127.5948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 23 23 11 11 9 9 20 20 21 21 8 8 10 10 7 7 10 10 7 7 7 8 8 8 5 5 6 6 6 6 13 13 6 6 11 11 4 4 4 7 7 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 13 13 9 9 11 11 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 6 14 15 3 8 7 12 8 16 6 9 6 9 5 9 5 9 11 13 11 13 1 14 15 1 14 15 4 12 4 12 4 16 4 16 2 3 2 3 17 18 19 17 18 -71.0696 171.6436 54.5015 -1.1016 177.498 0.0183 -179.409 1.9636 -178.0839 -177.6742 0.3165 20.4582 -161.5511 -178.0239 3.9464 6.7239 -171.3059 -2.123 175.5921 172.7598 -9.525 -54.8164 58.6412 -179.3318 130.2954 -116.247 5.78 178.9846 -1.606 -3.0118 176.3977 -0.8732 179.1758 -178.6785 1.3704 166.6247 -14.9047 -15.6504 162.8202 -119.3463 0.3366 120.1146 61.2178 -179.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:12,11,10,9,8,6,7,13,5,4,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:23OOO1N2NC3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;s5s6;s6;s4s7;s1s6;s4s8;s9;s2s3s8;s10;s10;s11;s12;s12;s12;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.496647 0.000000 3.983408 2.226694 0.000000 5.032211 3.997091 4.845709 0.000000 2.801887 6.083006 5.409207 3.710598 0.000000 2.426763 3.684756 3.028977 2.831073 2.466188 0.000000 2.916386 4.775283 4.431550 2.439581 1.413425 1.414395 0.000000 3.620031 2.355475 2.445242 2.424098 3.732817 1.411125 2.426746 0.000000 4.288838 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0.28418 -0.38576 -0.46105 -0.08794 -0.47348 -0.11450 -0.39198 -0.32583 0.84250 0.28680 0.22357 0.16257 -0.49205 -0.25047 0.29722 0.04730 -0.27195 -0.10964 -0.24343 0.09464 0.04294 -0.11956 -0.13560 -0.02816 -0.34239 -0.01695 0.07216 0.04988 0.02743 -0.01995 -0.01825 0.02780 0.02583 -0.00632 0.00102 -0.00824 -0.00038 -0.00369 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13227 0.85959 0.93949 0.89360 1.28756 1.17199 1.00686 0.51264 0.43544 0.22095 1.13230 0.85945 0.94826 0.88139 1.07128 1.13035 1.26641 0.29349 0.34065 0.51536 1.13243 0.85924 0.96877 0.84643 1.18946 1.19509 1.03348 0.31936 0.33154 0.37274 1.15975 0.83030 0.88966 0.73855 0.99659 1.10062 0.83595 -0.03469 0.19907 0.28561 1.15920 0.83113 0.82758 0.80415 0.98689 0.96795 1.15999 0.17856 0.19225 0.51603 1.17431 0.81383 0.75148 0.37952 0.90914 0.91321 0.79049 -0.12008 -0.08153 0.21772 1.17437 0.81385 0.75802 0.41889 0.91499 0.86611 0.79540 -0.03393 0.01101 0.18219 1.17425 0.81385 0.74814 0.46636 0.88331 0.93831 0.82458 -0.03668 -0.15052 0.24007 1.17438 0.81400 0.76624 0.33387 0.91510 0.87423 0.77880 -0.05807 0.11321 0.22002 1.17431 0.81413 0.73484 0.69387 0.96501 0.79287 0.86642 0.22516 0.08937 0.16429 1.17437 0.81401 0.76025 0.56230 0.87581 0.95882 0.76242 0.16717 0.18948 0.20951 1.17416 0.81429 0.72411 0.71722 0.87903 0.94919 0.92328 0.14333 0.28504 0.19906 1.17455 0.81374 0.80633 0.21279 0.94022 0.79872 0.74149 0.15349 0.07769 0.16239 0.51045 0.25393 0.50361 0.20208 0.50880 0.20413 0.51104 0.26549 0.50412 0.22440 0.50748 0.25203 0.50503 0.19571 0.48507 0.16587 0.48974 0.15660 0.46878 0.14571 0.6294 -1.2711 -1.4003 1.9931 -66.0115 -80.6113 -75.1031 -10.6193 -0.3984 4.6610 7.8971 -6.7027 -1.1944 -10.6193 -0.3984 4.6610 -2.2284 22.8288 -28.7344 -17.5099 24.2738 -19.2541 -11.4712 -2.9835 -14.6645 0.5368 -1648.8247 -1256.5887 -131.3117 -115.6644 43.4676 -13.8215 63.2940 46.0863 50.8991 -431.2798 -339.3534 -197.0576 39.1643 16.9981 26.7033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:12,11,10,9,8,6,7,13,5,4,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:23OOO1N2NC3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;s5s6;s6;s4s7;s1s6;s4s8;s9;s2s3s8;s10;s10;s11;s12;s12;s12;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.627075 0.000000 3.934363 2.309457 0.000000 5.166661 4.075166 4.882933 0.000000 2.774207 6.115504 5.385975 3.711479 0.000000 2.502759 3.735610 3.042964 2.860774 2.441992 0.000000 3.010383 4.840973 4.452827 2.449839 1.388874 1.433907 0.000000 3.712957 2.403088 2.467589 2.447722 3.723087 1.427476 2.448168 0.000000 4.409449 4.936583 5.183933 1.362071 2.461763 2.476614 1.438562 2.797911 0.000000 1.493132 4.448667 2.975470 4.373212 2.834155 1.520439 2.526571 2.610754 3.846422 0.000000 4.872560 2.723585 3.682774 1.360067 4.171015 2.455349 2.782584 1.422491 2.344623 3.884183 0.000000 5.418785 6.386320 6.685261 2.456599 2.926532 3.867442 2.562488 4.308679 1.511412 5.080527 3.713021 0.000000 4.232491 1.404645 1.259795 3.776486 4.993606 2.555723 3.838071 1.488113 4.282265 3.096914 2.502051 5.791924 0.000000 2.046186 5.098912 3.790889 4.770514 2.811715 2.153645 2.794762 3.288825 4.107162 1.105128 4.437629 5.178363 3.850379 0.000000 2.136524 4.004832 2.167566 4.930837 3.922690 2.184548 3.461296 2.750318 4.654685 1.098826 4.159278 5.998277 2.659394 1.804651 0.000000 5.816824 2.349815 3.941969 2.092336 5.261899 3.448992 3.873926 2.184839 3.316110 4.785089 1.091996 4.548872 2.705339 5.367011 4.882593 0.000000 5.387331 7.016525 7.094888 3.199607 2.930897 4.259700 2.899089 4.849652 2.179921 5.352269 4.377370 1.108876 6.311452 5.530210 6.316720 5.233174 0.000000 6.389903 6.570313 7.210343 2.500571 4.003230 4.613964 3.457350 4.762881 2.138242 5.950044 3.859845 1.100063 6.196086 6.091183 6.787942 4.481199 1.791602 0.000000 5.617430 6.938743 7.149921 3.205729 2.928494 4.220802 2.888915 4.827987 2.181823 5.246460 4.377842 1.108599 6.301892 5.107610 6.218229 5.247228 1.788362 1.791281 0.000000 3.689162 6.932271 6.359382 4.022080 1.016030 3.365732 2.093300 4.538203 2.666232 3.845962 4.750049 2.558135 5.889305 3.735295 4.936689 5.819127 2.380923 3.653886 2.391400 0.000000 1.975748 6.344822 5.238149 4.503592 1.025990 2.622093 2.071947 4.022666 3.354810 2.469997 4.742795 3.924417 5.089104 2.474410 3.536302 5.821393 3.812845 4.996909 3.937746 1.766954 0.000000 0.989922 5.478144 3.701261 5.283403 3.362228 2.773916 3.394982 3.739450 4.670340 2.037726 4.885938 5.739803 4.099016 2.874963 2.366811 5.745279 5.625884 6.644856 6.106032 4.244620 2.652129 0.000000 6.101595 0.995185 2.350747 5.060729 6.916161 4.488068 5.696840 3.254003 5.892942 4.968802 3.704589 7.357962 1.958336 5.636786 4.332112 3.288004 7.957246 7.558921 7.905113 7.778442 7.046180 5.885039 0.000000 1.0754887 0.6712279 0.4231490 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4551 LenP2D= 15842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.03D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -644.978732039461 -645.063609929641 -0.084877890179 -645.143367558887 -0.079757629246 -644.559411808239 0.583955750648 -645.171801726788 -0.612389918550 -645.228995081178 -0.057193354389 -645.231017670535 -0.002022589357 -645.231349609139 -0.000331938605 -645.231358579934 -0.000008970795 -645.231361543384 -0.000002963450 -645.231306412581 0.000055130804 -645.231306534418 -0.000000121837 -645.231306570477 -0.000000036059 -645.231306658771 -0.000000088294 -645.231306668723 -0.000000009952 -645.231306668988 -0.000000000265 -645.231306669050 -0.000000000062 -645.231306669053 -0.000000000003 -645.231306669 18 6.428400014818e+02 -3.107856033417e+03 1.020610703151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47631510e-01 -5.00075791e-01 -5.50903916e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013428632 -0.026017040 -0.011498317 -0.004331812 0.030161036 -0.004260522 -0.042853484 -0.056900661 0.011964647 -0.000783496 0.008783089 -0.001854342 -0.009097425 0.003859791 -0.009633615 -0.008891090 -0.003428842 0.004039661 0.015580803 -0.004151166 0.006233141 -0.001679692 0.003480721 -0.000348734 -0.004026913 -0.002347419 -0.000770249 -0.012393362 -0.000117701 0.015459933 0.000033011 0.013520272 -0.002910954 0.010989309 0.006043279 0.002325003 0.027019635 0.039833505 -0.008244084 -0.001644258 0.004170385 -0.001395919 0.008114337 0.005242545 0.004674760 0.002155122 -0.006415064 0.001055781 0.003160513 -0.005913361 -0.003891681 -0.005707118 -0.001511487 -0.000063747 0.002359335 -0.004410359 0.002472452 0.012763687 0.003605224 0.001281417 -0.007198437 -0.002693931 0.001389082 -0.001256200 0.000330885 -0.006422984 0.004258902 -0.005123700 0.000399268 0.056900661 0.012986000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -645.244393838322 -645.244518067360 -0.000124229038 -645.244518647248 -0.000000579887 -645.244518746606 -0.000000099358 -645.244464202311 0.000054544294 -645.244464220917 -0.000000018606 -645.244464340672 -0.000000119755 -645.244464431180 -0.000000090508 -645.244464447792 -0.000000016613 -645.244464448309 -0.000000000517 -645.244464448336 -0.000000000027 -645.244464448343 -0.000000000007 -645.244464448343 0.000000000000 -645.244464448 13 6.422929452666e+02 -3.090991874124e+03 1.012526803218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.814316 -18.777980 -18.771588 -14.012542 -13.999623 -10.046903 -9.963649 -9.953931 -9.950134 -9.937800 -9.934733 -9.931770 -9.900164 -1.021649 -0.940162 -0.937946 -0.875931 -0.840448 -0.752359 -0.705751 -0.671204 -0.633912 -0.591818 -0.567632 -0.540144 -0.498388 -0.490572 -0.456430 -0.436751 -0.428805 -0.415521 -0.410864 -0.408374 -0.392731 -0.387397 -0.380180 -0.346574 -0.342211 -0.338950 -0.337999 -0.300168 -0.297687 -0.280696 -0.255702 -0.243528 -0.234899 -0.203293 -0.189926 -0.096435 -0.053892 -0.002681 0.031548 0.036445 0.060747 0.086932 0.097979 0.113926 0.125588 0.134137 0.141719 0.148140 0.159585 0.165195 0.174593 0.179396 0.183213 0.197414 0.213407 0.218725 0.243727 0.246187 0.257524 0.267744 0.285612 0.291998 0.300272 0.305363 0.316215 0.321134 0.331677 0.346206 0.364394 0.373437 0.383032 0.385389 0.394525 0.413658 0.426574 0.430175 0.442114 0.451457 0.459859 0.475405 0.482086 0.496909 0.548887 0.565616 0.585940 0.597297 0.620120 0.625184 0.645796 0.673819 0.684015 0.700390 0.731948 0.751441 0.770499 0.787480 0.801328 0.822698 0.827995 0.853420 0.874280 0.887319 0.917361 0.940927 0.987679 0.993374 1.015339 1.044652 1.056833 1.076867 1.109900 1.121199 1.134516 1.150402 1.198264 1.214288 1.277342 1.304251 1.313747 1.441682 1.450190 1.572491 1.628826 1.718642 22.297692 22.503824 22.566705 22.580887 22.618789 22.646887 22.671395 22.759566 31.498740 31.536905 41.452976 41.462934 41.539981 29.116114 29.119306 29.117067 22.046295 22.045867 15.956672 15.954989 15.958024 15.955337 15.953300 15.954020 15.953965 15.955448 2.498783 2.607899 2.766767 1.804188 1.945250 1.697386 1.717624 1.594092 1.598161 1.822817 1.654437 1.549833 1.508655 1.620561 1.773485 1.564574 1.420328 2.158056 1.290444 1.561631 1.514048 1.209342 1.367112 2.081009 1.432081 1.352263 1.455837 1.900889 1.525460 2.375458 1.695730 2.155520 2.346359 1.956520 1.537468 1.890704 1.777540 2.015979 1.588392 1.599684 1.321633 1.853815 1.686744 1.326526 1.790345 2.011433 1.163994 1.482522 1.395365 1.411235 1.537445 1.636691 1.451621 1.638414 1.306519 1.994858 1.723274 1.376755 1.300509 1.875727 1.375744 1.858293 1.500869 1.582561 1.469551 1.367510 1.769557 1.878596 2.248836 2.355026 1.893069 1.698472 2.237889 2.028317 1.820748 2.562353 2.223737 2.304800 1.867503 2.224714 1.973708 1.795281 2.221263 2.650301 3.280936 3.087412 2.454404 2.471746 2.447314 2.338125 2.251775 2.381590 2.331931 2.393823 2.494002 2.916575 2.577307 2.612970 2.958627 3.002257 2.823056 2.907096 2.942072 2.733599 2.881029 3.062253 2.846581 2.780318 2.602091 2.884612 2.791562 2.709895 2.826371 2.847169 2.959729 2.930108 2.720321 2.926845 2.951925 3.645259 3.796296 4.804425 4.723281 5.187630 57.414424 57.403165 57.413768 57.398600 57.398710 57.392551 57.390588 57.389740 80.071406 80.068512 105.853872 105.851483 105.841397 6.422929452666D+02 PT1885.800S Sat Dec 2 06:24:44 2017 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 O O O N N C C C C C C C C H H H H H H H H H H -0.460398 -0.438921 -0.248552 -0.001423 -0.623732 0.251937 0.099103 0.098330 0.068244 -0.520268 -0.474144 -0.808721 0.118607 0.235618 0.294311 0.287076 0.223461 0.271489 0.240492 0.299262 0.349058 0.353657 0.385511 0.00000 -10.04690 -9.96365 -9.95393 -9.95013 -9.93780 -9.93473 -9.93177 -9.90016 -1.02165 -0.94016 -0.93795 -0.87593 -0.84045 -0.75236 -0.70575 -0.67120 -0.63391 -0.59182 -0.56763 -0.54014 -0.49839 -0.49057 -0.45643 -0.43675 -0.42880 -0.41552 -0.41086 -0.40837 -0.39273 -0.38740 -0.38018 -0.34657 -0.34221 -0.33895 -0.33800 -0.30017 -0.29769 -0.28070 -0.25570 -0.24353 -0.23490 -0.20329 -0.18993 -0.09644 -0.05389 -0.00268 0.03155 0.03644 0.06075 0.08693 0.09798 0.11393 0.12559 0.13414 0.14172 0.14814 0.15958 0.16520 0.17459 0.17940 0.18321 0.19741 0.21341 0.21872 0.24373 0.24619 0.25752 0.26774 0.28561 0.29200 0.30027 0.30536 0.31621 0.32113 0.33168 0.34621 0.36439 0.37344 0.38303 0.38539 0.39452 0.41366 0.42657 0.43018 0.44211 0.45146 0.45986 0.47541 0.48209 0.49691 0.54889 0.56562 0.58594 0.59730 0.62012 0.62518 0.64580 0.67382 0.68401 0.70039 0.73195 0.75144 0.77050 0.78748 0.80133 0.82270 0.82800 0.85342 0.87428 0.88732 0.91736 0.94093 0.98768 0.99337 1.01534 1.04465 1.05683 1.07687 1.10990 1.12120 1.13452 1.15040 1.19826 1.21429 1.27734 1.30425 1.31375 1.44168 1.45019 1.57249 1.62883 1.71864 22.29769 22.50382 22.56670 22.58089 22.61879 22.64689 22.67139 22.75957 31.49874 31.53691 41.45298 41.46293 41.53998 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 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 -18.81432 -18.77798 -18.77159 -14.01254 -13.99962 -10.04690 -9.96365 -9.95393 -9.95013 -9.93780 -9.93473 -9.93177 -9.90016 -1.02165 -0.94016 -0.93795 -0.87593 -0.84045 -0.75236 -0.70575 -0.67120 -0.63391 -0.59182 -0.56763 -0.54014 -0.49839 -0.49057 -0.45643 -0.43675 -0.42880 -0.41552 -0.41086 -0.40837 -0.39273 -0.38740 -0.38018 -0.34657 -0.34221 -0.33895 -0.33800 -0.30017 -0.29769 -0.28070 -0.25570 -0.24353 -0.23490 -0.20329 -0.18993 -0.09644 -0.05389 -0.00268 0.03155 0.03644 0.06075 0.08693 0.09798 0.11393 0.12559 0.13414 0.14172 0.14814 0.15958 0.16520 0.17459 0.17940 0.18321 0.19741 0.21341 0.21872 0.24373 0.24619 0.25752 0.26774 0.28561 0.29200 0.30027 0.30536 0.31621 0.32113 0.33168 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13236 0.85953 0.94385 0.91010 1.26194 1.14725 1.02462 0.49699 0.44106 0.25789 1.13237 0.85937 0.95379 0.89370 1.06276 1.11459 1.26635 0.28219 0.34701 0.51501 1.13253 0.85917 0.97268 0.86733 1.19100 1.15620 1.02986 0.34203 0.33328 0.38843 1.15977 0.83029 0.89011 0.74786 0.99282 1.09727 0.83212 -0.02999 0.20564 0.28680 1.15906 0.83133 0.81364 0.77789 0.98229 0.97655 1.19122 0.18979 0.20669 0.54915 1.17434 0.81387 0.74927 0.40509 0.89795 0.90054 0.79501 -0.09022 -0.08077 0.21305 1.17438 0.81387 0.75965 0.39933 0.91491 0.86831 0.78843 -0.04786 -0.02108 0.18059 1.17430 0.81389 0.74738 0.48474 0.87592 0.92945 0.81754 -0.07295 -0.15845 0.24215 1.17439 0.81401 0.76367 0.34830 0.90743 0.87288 0.77901 -0.06266 0.12101 0.22673 1.17436 0.81411 0.73476 0.70662 0.98227 0.77331 0.84657 0.24062 0.08101 0.14591 1.17437 0.81404 0.76018 0.55599 0.87121 0.95213 0.77121 0.17586 0.18408 0.21787 1.17419 0.81430 0.72329 0.72635 0.87036 0.95014 0.91608 0.14312 0.28671 0.19495 1.17465 0.81377 0.80333 0.28077 0.92444 0.78591 0.72289 0.15055 0.07398 0.17840 0.51170 0.25281 0.50928 0.20620 0.51315 0.20250 0.50607 0.26832 0.50567 0.22250 0.50615 0.26707 0.49658 0.18397 0.47349 0.15766 0.48505 0.15839 0.47221 0.14365 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 O O O N N C C C C C C C C H H H H H H H H H H -0.475585 -0.427133 -0.272516 -0.012689 -0.677612 0.221866 0.169457 0.146021 0.055237 -0.499521 -0.476941 -0.799495 0.091313 0.235499 0.284520 0.284352 0.225605 0.271836 0.226783 0.319444 0.368848 0.356564 0.384145 0.00000 4.59933547e-01 -5.24953345e-01 -1.69138020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1690 -1.3343 -0.4299 1.8253 -64.7848 -81.6857 -74.9418 -11.2241 0.2596 2.3365 9.0193 -7.8816 -1.1377 -11.2241 0.2596 2.3365 6.5151 21.4323 -19.5015 -15.8982 20.1562 -4.2866 -10.1261 -3.9383 -15.1012 -0.7124 -1658.9271 -1309.5126 -122.4513 -135.6722 24.6038 -6.9439 58.6744 39.9150 37.2129 -443.4873 -335.2686 -203.8564 19.2549 25.9470 25.1245 0 -645.2444644 3.66E-9 1.688E-5 6.7056369,-5.8597695,-0.8458673,-8.3448194,0.1930052,1.737133 C01 [X(C8H10N2O3)] 0.4599335 -0.5249533 -0.169138 @ 0.000004029 0.000007596 -0.000005755 0.000022386 0.000036139 0.000000825 0.000034361 0.000006182 0.000002706 -0.000000921 -0.000012780 -0.000012334 -0.000008193 0.000005152 -0.000008521 -0.000002812 0.000025866 0.000001546 -0.000012037 0.000008105 0.000017495 0.000044472 0.000021043 -0.000007476 0.000015379 0.000009222 -0.000005000 -0.000002293 -0.000054938 0.000016224 -0.000016095 -0.000021126 0.000008546 -0.000000306 0.000003295 0.000022749 -0.000022438 -0.000051313 -0.000003515 -0.000007688 0.000021198 -0.000004889 -0.000006634 0.000010382 -0.000000184 -0.000008141 0.000008348 -0.000008056 0.000005566 -0.000003682 -0.000010988 0.000000799 -0.000004420 0.000003231 0.000002516 -0.000018566 -0.000005039 0.000011587 -0.000002353 -0.000002001 -0.000020057 -0.000020801 0.000012752 -0.000004939 0.000000866 -0.000011402 -0.000028541 0.000026585 -0.000000915 172.0972 AuxInfo=1/0/N:12,11,10,9,8,6,7,13,5,4,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:23OOO1N2NC3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;s5s6;s6;s4s7;s1s6;s4s8;s9;s2s3s8;s10;s10;s11;s12;s12;s12;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000224565 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,7,13,5,4,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:23OOO1N2NC3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;s5s6;s6;s4s7;s1s6;s4s8;s9;s2s3s8;s10;s10;s11;s12;s12;s12;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20763.inp" -scrdir="/scratch/" chk=000224565-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 000224565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000129 0.000036 0.022303 0.005864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.816152e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 790.9276471098 150 352 150 48 48 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 23 23 23 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 0 172.0972 AuxInfo=1/0/N:12,11,10,9,8,6,7,13,5,4,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:23OOO1N2NC3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;s5s6;s6;s4s7;s1s6;s4s8;s9;s2s3s8;s10;s10;s11;s12;s12;s12;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.627075 0.000000 3.934363 2.309457 0.000000 5.166661 4.075166 4.882933 0.000000 2.774207 6.115504 5.385975 3.711479 0.000000 2.502759 3.735610 3.042965 2.860774 2.441992 0.000000 3.010383 4.840973 4.452827 2.449839 1.388874 1.433907 0.000000 3.712958 2.403088 2.467589 2.447721 3.723087 1.427477 2.448168 0.000000 4.409450 4.936584 5.183934 1.362071 2.461764 2.476615 1.438563 2.797912 0.000000 1.493132 4.448667 2.975470 4.373211 2.834155 1.520439 2.526570 2.610754 3.846422 0.000000 4.872561 2.723585 3.682774 1.360067 4.171016 2.455349 2.782585 1.422491 2.344624 3.884183 0.000000 5.418786 6.386320 6.685261 2.456599 2.926533 3.867442 2.562489 4.308679 1.511411 5.080527 3.713021 0.000000 4.232492 1.404645 1.259795 3.776486 4.993607 2.555724 3.838071 1.488113 4.282265 3.096914 2.502052 5.791924 0.000000 2.046186 5.098911 3.790889 4.770515 2.811715 2.153645 2.794762 3.288825 4.107163 1.105128 4.437629 5.178364 3.850379 0.000000 2.136524 4.004831 2.167566 4.930837 3.922689 2.184549 3.461296 2.750319 4.654686 1.098826 4.159279 5.998278 2.659395 1.804651 0.000000 5.816824 2.349815 3.941969 2.092336 5.261899 3.448992 3.873927 2.184839 3.316111 4.785089 1.091996 4.548872 2.705339 5.367011 4.882593 0.000000 5.387331 7.016525 7.094887 3.199607 2.930896 4.259699 2.899089 4.849652 2.179921 5.352268 4.377370 1.108876 6.311452 5.530209 6.316720 5.233175 0.000000 6.389904 6.570314 7.210343 2.500572 4.003231 4.613964 3.457351 4.762881 2.138241 5.950044 3.859845 1.100063 6.196087 6.091184 6.787942 4.481200 1.791602 0.000000 5.617430 6.938744 7.149921 3.205731 2.928494 4.220802 2.888915 4.827988 2.181823 5.246459 4.377842 1.108600 6.301893 5.107610 6.218230 5.247229 1.788363 1.791282 0.000000 3.689162 6.932272 6.359383 4.022081 1.016030 3.365732 2.093300 4.538203 2.666233 3.845962 4.750049 2.558136 5.889305 3.735296 4.936689 5.819128 2.380923 3.653887 2.391400 0.000000 1.975748 6.344822 5.238150 4.503592 1.025990 2.622093 2.071946 4.022667 3.354810 2.469997 4.742795 3.924417 5.089104 2.474411 3.536302 5.821393 3.812844 4.996909 3.937746 1.766953 0.000000 0.989922 5.478144 3.701262 5.283403 3.362228 2.773916 3.394982 3.739451 4.670340 2.037725 4.885939 5.739803 4.099017 2.874963 2.366811 5.745280 5.625883 6.644856 6.106032 4.244620 2.652129 0.000000 6.101595 0.995185 2.350748 5.060729 6.916161 4.488068 5.696840 3.254003 5.892942 4.968802 3.704589 7.357962 1.958336 5.636785 4.332112 3.288004 7.957246 7.558921 7.905113 7.778442 7.046181 5.885039 0.000000 C8H10N2O3 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 0 172.0972 AuxInfo=1/0/N:12,11,10,9,8,6,7,13,5,4,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:23OOO1N2NC3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;s5s6;s6;s4s7;s1s6;s4s8;s9;s2s3s8;s10;s10;s11;s12;s12;s12;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0754886 0.6712279 0.4231490 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= 4851 NPrTT= 25056 LenC2= 4551 LenP2D= 15842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.03D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -644.996116737462 -645.074400047369 -0.078283309907 -645.122716135259 -0.048316087890 -644.675661954397 0.447054180862 -645.207160690090 -0.531498735692 -645.233579432618 -0.026418742528 -645.243966567203 -0.010387134585 -645.244445710972 -0.000479143769 -645.244452028836 -0.000006317863 -645.244458868065 -0.000006839230 -645.244471744673 -0.000012876608 -645.244471843735 -0.000000099062 -645.244471857202 -0.000000013467 -645.244471913344 -0.000000056143 -645.244471922627 -0.000000009283 -645.244471922942 -0.000000000315 -645.244471922988 -0.000000000045 -645.244471923000 -0.000000000012 -645.244471923 18 6.422928854338e+02 -3.090991774228e+03 1.012526769762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 4.01D+02 9.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 1.24D+02 1.52D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 4.03D-01 8.12D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 2.64D-04 1.65D-03. 48 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 4.02D-08 1.96D-05. 7 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 3.17D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 6.94D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.850 -0.459 127.201 -1.489 2.125 60.162 308.135 4.519 283.147 -4.972 6.020 95.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT916.200S Sat Dec 2 06:28:42 2017 -18.81431 -18.77798 -18.77159 -14.01255 -13.99963 -10.04690 -9.96365 -9.95393 -9.95013 -9.93781 -9.93474 -9.93177 -9.90017 -1.02165 -0.94016 -0.93794 -0.87593 -0.84045 -0.75236 -0.70575 -0.67121 -0.63391 -0.59182 -0.56763 -0.54014 -0.49839 -0.49057 -0.45643 -0.43675 -0.42880 -0.41552 -0.41086 -0.40837 -0.39273 -0.38740 -0.38018 -0.34657 -0.34221 -0.33895 -0.33800 -0.30017 -0.29769 -0.28069 -0.25570 -0.24353 -0.23490 -0.20329 -0.18993 -0.09643 -0.05389 -0.00268 0.03155 0.03644 0.06074 0.08693 0.09797 0.11392 0.12558 0.13414 0.14172 0.14814 0.15958 0.16519 0.17459 0.17939 0.18321 0.19740 0.21340 0.21872 0.24373 0.24619 0.25753 0.26775 0.28557 0.29200 0.30026 0.30535 0.31623 0.32115 0.33168 0.34621 0.36441 0.37344 0.38299 0.38540 0.39453 0.41360 0.42654 0.43017 0.44213 0.45148 0.45986 0.47539 0.48208 0.49693 0.54887 0.56562 0.58595 0.59730 0.62013 0.62519 0.64582 0.67381 0.68404 0.70041 0.73196 0.75144 0.77050 0.78749 0.80133 0.82268 0.82799 0.85343 0.87427 0.88731 0.91735 0.94092 0.98766 0.99337 1.01535 1.04465 1.05683 1.07685 1.10989 1.12123 1.13452 1.15040 1.19830 1.21429 1.27735 1.30423 1.31374 1.44169 1.45019 1.57250 1.62883 1.71867 22.29769 22.50383 22.56670 22.58089 22.61879 22.64688 22.67139 22.75956 31.49874 31.53690 41.45298 41.46293 41.53998 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 O O O N N C C C C C C C C H H H H H H H H H H -0.475576 -0.427152 -0.272528 -0.012675 -0.677596 0.221919 0.169373 0.146090 0.055229 -0.499509 -0.477074 -0.799513 0.091357 0.235489 0.284514 0.284402 0.225617 0.271843 0.226787 0.319442 0.368847 0.356566 0.384149 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.119011 -0.043004 -0.272528 -0.012675 0.010693 0.221919 0.169373 0.146090 0.055229 0.020494 -0.192672 -0.075266 0.091357 0.00000 -5.49613847e-01 4.29160681e-01 -1.71799584e-01 1.59849590e+02 -4.58607532e-01 1.27201050e+02 -1.48944149e+00 2.12525731e+00 6.01616537e+01 -5.9677 -5.1331 0.0006 0.0009 0.0009 4.2963 35.2785 76.9105 98.0596 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 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 35.2388 76.9049 98.0579 108.4950 167.8388 208.8171 218.9176 280.5142 300.0284 321.9958 334.9130 347.9670 388.8960 410.7456 431.9377 493.3837 530.6752 545.4873 574.5800 601.1269 614.4404 662.8920 714.5898 719.6403 732.1746 767.5751 866.0755 909.3794 915.3373 924.6788 967.2175 996.4298 1038.0545 1088.3962 1156.2371 1159.2846 1221.9360 1245.8818 1266.0565 1316.1061 1329.3851 1351.1805 1359.2006 1387.3762 1436.1476 1443.5419 1459.3180 1469.7369 1474.0179 1547.2726 1563.9602 1622.7720 1628.1229 2959.4380 3021.7180 3029.7909 3117.8370 3119.4147 3178.8680 3433.8522 3522.4615 3576.7913 3657.3046 10.4529 3.9756 3.3581 4.7346 1.0657 5.0630 4.8780 2.7025 4.1605 3.3703 3.3828 5.8970 1.4379 3.9246 1.1754 3.8155 3.3068 3.6194 4.7190 4.8186 1.4619 5.1856 1.8213 2.3075 3.9308 3.8989 3.2105 1.5677 6.8651 2.1203 2.4481 1.8488 1.5577 2.0680 1.3133 1.8683 2.7089 3.1278 2.9333 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