Gaussian 09 GINC-KIMIK2132 CBGUSER 000042622 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:15,10,12,13,9,16,7,14,11,8,6,5,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1/rA:24OOO1O1NN1C3C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3s4;;;s1;s7s8;s7;s2s8;s10s11;s7;s5s13;s1;s6s14;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10146.inp" -scrdir="/scratch/" chk=000042622.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 13 13 14 15 15 15 8 15 11 24 5 5 14 16 9 10 13 9 11 17 12 18 12 19 14 20 16 21 22 23 1.3622 1.4262 1.3622 0.9726 1.2386 1.2385 1.4227 1.1605 1.3948 1.3949 1.4543 1.3948 1.3949 1.088 1.395 1.0874 1.3949 1.0868 1.3458 1.0887 1.4108 1.0947 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 3 3 4 9 9 10 1 1 9 7 7 8 7 7 12 2 2 8 10 10 11 7 7 14 5 5 13 1 1 1 21 21 22 1 2 5 5 5 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 15 15 15 15 24 4 14 14 10 13 13 9 11 11 8 17 17 12 18 18 8 12 12 11 19 19 14 20 20 13 16 16 21 22 23 22 23 23 117.033 109.0047 125.5312 117.2336 117.2352 119.994 120.0102 119.9957 119.493 120.5082 119.9987 120.011 120.4763 119.5127 119.9962 120.8717 119.1322 120.5509 119.4563 119.9927 120.0074 119.2401 120.7526 125.5405 112.6152 121.8386 116.4064 114.0528 129.5243 110.4906 110.6361 108.2708 110.0778 108.6543 108.648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 6 6 16 16 14 14 1 1 -1 -2 179.8903 estimate D2E/DX2|estimate D2E/DX2 180.0115 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 15 15 8 8 8 24 24 3 3 4 4 10 10 13 13 9 9 13 13 9 9 10 10 1 1 11 11 1 1 9 9 7 7 18 18 2 2 8 8 7 7 20 20 1 1 1 1 1 2 2 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 8 8 15 15 15 11 11 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 9 11 21 22 23 8 12 13 16 13 16 8 17 8 17 12 18 12 18 14 20 14 20 7 17 7 17 2 12 2 12 11 19 11 19 10 19 10 19 5 16 5 16 -89.9243 90.0021 61.4976 -60.6662 -179.623 -179.959 0.1024 148.6692 -29.9972 -31.2973 150.0363 -0.0071 -179.9325 179.9817 0.0564 -0.0023 179.9714 -179.9911 -0.0175 88.409 -90.7329 -91.6021 89.2559 179.9331 -0.1408 0.0063 179.9324 0.1396 -179.9221 -179.9344 0.0039 0.0125 179.9923 -179.9616 0.0182 179.9257 -0.0538 -0.0133 -179.9928 -179.2471 -0.8259 -0.1794 178.2417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5662 LenP2D= 19227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.91D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00238 0.00645 0.00734 0.01946 0.02046 0.02115 0.02152 0.02157 0.02162 0.02166 0.02169 0.02184 0.02253 0.02414 0.02430 0.02700 0.07056 0.08447 0.10006 0.10351 0.10778 0.14200 0.15131 0.15765 0.15964 0.16009 0.16064 0.16099 0.16461 0.18506 0.22356 0.23278 0.23357 0.24232 0.24595 0.24732 0.24987 0.26131 0.28813 0.31710 0.33301 0.34238 0.34444 0.34532 0.34975 0.35044 0.35191 0.35618 0.35903 0.40522 0.42467 0.42577 0.43795 0.45466 0.46599 0.46929 0.49164 0.51774 0.52309 0.52772 0.57556 0.68364 0.75839 0.87961 1.24829 RFO step: Lambda=-1.49311235D-07. 1 2 3 0.00203837 0.00000518 0.00000000 0.00000470 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.63670 2.79932 2.64032 1.87126 2.43940 2.43985 2.81413 2.26244 2.69981 2.70280 2.74110 2.65747 2.70442 2.06989 2.64662 2.06288 2.68155 2.07469 2.60852 2.07879 2.69624 2.09008 2.07959 2.07849 2.08838 1.94064 2.17514 2.03702 2.07102 2.06385 2.03707 2.18224 2.02959 2.18882 2.06218 2.13786 2.10228 2.04304 2.09108 2.11213 2.07997 2.06214 2.12757 2.09333 2.11762 2.08646 2.07897 2.28127 2.02969 1.97223 2.05443 1.99998 2.22877 1.92701 1.94021 1.81978 1.92029 1.91924 1.93531 3.09929 3.14055 -2.47042 0.75042 0.93511 -1.20121 2.99577 3.10277 -0.02025 -3.13857 0.00320 0.00342 -3.13800 -0.01151 3.13464 3.13640 -0.00064 0.01483 -3.13096 -3.13366 0.00374 3.13209 -0.00848 -0.00270 3.13992 -3.07932 0.05787 -0.01097 3.12621 -0.03213 3.09127 -3.09313 0.03027 0.00446 3.12874 -3.13302 -0.00873 3.09512 -0.02924 -0.02758 3.13125 -3.14079 0.00060 -0.00020 3.14120 -0.00005 -0.00005 -0.00001 0.00000 -0.00008 -0.00004 0.00020 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00028 0.00020 0.00002 -0.00020 -0.00018 0.00082 0.00003 -0.00013 0.00009 0.00008 0.00011 -0.00009 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00011 -0.00002 -0.00011 0.00002 -0.00001 -0.00005 -0.00028 -0.00019 -0.00005 0.00002 0.00003 -0.00004 0.00010 -0.00006 -0.00008 0.00014 -0.00007 0.00008 0.00009 -0.00018 -0.00002 -0.00001 0.00003 0.00009 -0.00013 0.00003 0.00001 0.00002 -0.00003 0.00007 -0.00003 -0.00005 -0.00021 -0.00019 0.00039 -0.00043 0.00007 -0.00017 0.00023 0.00011 0.00017 -0.00002 -0.00008 0.00065 0.00081 0.00476 0.00472 0.00458 -0.00027 0.00012 -0.00068 -0.00036 -0.00060 -0.00028 0.00011 0.00005 -0.00018 -0.00025 -0.00006 0.00002 0.00026 0.00034 0.00053 0.00034 0.00021 0.00002 0.00003 0.00009 -0.00011 -0.00005 0.00028 -0.00010 0.00044 0.00007 0.00002 0.00001 -0.00006 -0.00007 -0.00041 -0.00040 -0.00002 -0.00001 0.00000 -0.00036 0.00019 -0.00017 -0.00013 -0.00024 -0.00008 -0.00001 -0.00002 0.00003 0.00009 0.00000 0.00001 0.00002 -0.00016 -0.00003 0.00005 0.00000 -0.00008 0.00002 0.00007 0.00000 0.00003 0.00003 -0.00006 -0.00002 0.00000 0.00003 0.00042 0.00012 0.00022 -0.00010 -0.00012 0.00005 -0.00001 -0.00004 -0.00006 0.00011 -0.00004 0.00000 -0.00009 0.00009 -0.00002 -0.00006 0.00008 0.00004 -0.00006 0.00003 0.00000 0.00007 -0.00007 -0.00009 0.00011 -0.00001 -0.00005 -0.00003 0.00008 0.00019 0.00013 0.00011 0.00000 -0.00013 -0.00030 0.00009 -0.00007 -0.00223 -0.00238 0.00184 0.00162 0.00184 0.00023 -0.00009 0.00068 0.00044 0.00052 0.00028 -0.00003 -0.00001 0.00017 0.00019 0.00004 0.00006 -0.00018 -0.00016 0.00044 0.00050 0.00065 0.00071 -0.00014 -0.00016 0.00001 -0.00001 -0.00016 0.00016 -0.00031 0.00001 -0.00003 0.00004 -0.00004 0.00002 0.00033 0.00027 0.00000 -0.00007 -0.00009 0.00019 -0.00014 0.00014 -0.00007 0.00005 0.00011 0.00001 -0.00022 -0.00016 0.00091 0.00003 -0.00012 0.00010 -0.00008 0.00008 -0.00004 0.00002 -0.00009 0.00001 0.00008 0.00000 -0.00007 0.00001 -0.00017 0.00000 -0.00002 -0.00002 0.00014 -0.00006 0.00017 -0.00008 -0.00009 0.00000 0.00009 -0.00010 -0.00014 0.00025 -0.00011 0.00008 0.00001 -0.00009 -0.00004 -0.00007 0.00011 0.00012 -0.00018 0.00006 0.00001 0.00009 -0.00010 -0.00002 0.00008 -0.00006 -0.00026 -0.00022 0.00047 -0.00025 0.00020 -0.00006 0.00023 -0.00002 -0.00013 0.00007 -0.00015 -0.00157 -0.00156 0.00660 0.00634 0.00642 -0.00003 0.00002 0.00000 0.00007 -0.00008 -0.00001 0.00008 0.00004 -0.00001 -0.00006 -0.00002 0.00007 0.00008 0.00018 0.00097 0.00083 0.00087 0.00073 -0.00011 -0.00007 -0.00011 -0.00006 0.00012 0.00006 0.00013 0.00007 -0.00001 0.00005 -0.00010 -0.00004 -0.00008 -0.00013 -0.00002 -0.00008 -0.00009 -0.00018 0.00005 -0.00004 2.63663 2.79936 2.64043 1.87127 2.43918 2.43970 2.81504 2.26248 2.69969 2.70290 2.74102 2.65755 2.70438 2.06991 2.64653 2.06289 2.68163 2.07470 2.60845 2.07880 2.69607 2.09008 2.07957 2.07847 2.08852 1.94058 2.17531 2.03694 2.07093 2.06386 2.03717 2.18214 2.02945 2.18907 2.06207 2.13794 2.10229 2.04295 2.09104 2.11206 2.08008 2.06226 2.12739 2.09339 2.11762 2.08656 2.07888 2.28125 2.02977 1.97217 2.05418 1.99976 2.22925 1.92677 1.94041 1.81972 1.92052 1.91922 1.93519 3.09936 3.14040 -2.47200 0.74886 0.94171 -1.19487 3.00219 3.10274 -0.02023 -3.13856 0.00327 0.00334 -3.13801 -0.01143 3.13467 3.13639 -0.00070 0.01481 -3.13089 -3.13357 0.00392 3.13307 -0.00764 -0.00183 3.14064 -3.07943 0.05780 -0.01108 3.12615 -0.03201 3.09133 -3.09300 0.03034 0.00445 3.12879 -3.13312 -0.00878 3.09504 -0.02938 -0.02760 3.13117 -3.14088 0.00043 -0.00015 3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000026 0.009756 0.002038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.023449e-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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 13 13 14 15 15 15 8 15 11 24 5 5 14 16 9 10 13 9 11 17 12 18 12 19 14 20 16 21 22 23 1.3953 1.4813 1.3972 0.9902 1.2909 1.2911 1.4892 1.1972 1.4287 1.4303 1.4505 1.4063 1.4311 1.0953 1.4005 1.0916 1.419 1.0979 1.3804 1.1001 1.4268 1.106 1.1005 1.0999 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 3 3 4 9 9 10 1 1 9 7 7 8 7 7 12 2 2 8 10 10 11 7 7 14 5 5 13 1 1 1 21 21 22 1 2 5 5 5 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 15 15 15 15 24 4 14 14 10 13 13 9 11 11 8 17 17 12 18 18 8 12 12 11 19 19 14 20 20 13 16 16 21 22 23 22 23 23 119.6554 111.1905 124.6266 116.7128 118.6606 118.2502 116.7156 125.0331 116.2867 125.41 118.1541 122.4904 120.4517 117.0574 119.8102 121.0161 119.1733 118.1517 121.9009 119.9388 121.3306 119.5456 119.1165 130.707 116.2926 113.0004 117.7103 114.5904 127.6993 110.4098 111.1658 104.2658 110.0244 109.9641 110.8852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 6 16 14 1 -1 177.576 -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 15 15 8 8 8 24 24 3 3 4 4 10 10 13 13 9 9 13 13 9 9 10 10 1 1 11 11 1 1 9 9 7 7 18 18 2 2 8 8 7 7 20 1 1 1 1 1 2 2 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 8 8 15 15 15 11 11 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 9 11 21 22 23 8 12 13 16 13 16 8 17 8 17 12 18 12 18 14 20 14 20 7 17 7 17 2 12 2 12 11 19 11 19 10 19 10 19 5 16 5 -141.5447 42.9959 53.578 -68.824 171.6448 177.7756 -1.1603 -179.8266 0.1832 0.1958 -179.7944 -0.6595 179.6014 179.7025 -0.0366 0.8497 -179.3907 -179.5452 0.2144 179.4557 -0.4856 -0.1549 179.9039 -176.4318 3.3156 -0.6285 179.1189 -1.8407 177.1168 -177.2231 1.7344 0.2553 179.2637 -179.5087 -0.5003 177.3372 -1.6754 -1.5801 179.4073 -179.9541 0.0346 -0.0113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:15,10,12,13,9,16,7,14,11,8,6,5,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1/rA:24OOO1O1NN1C3C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3s4;;;s1;s7s8;s7;s2s8;s10s11;s7;s5s13;s1;s6s14;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778907 0.000000 7.514320 8.688509 0.000000 7.428836 8.228011 2.202504 0.000000 6.877699 7.841954 1.238620 1.238493 0.000000 6.058777 6.752427 3.388494 4.520948 3.409246 0.000000 3.655678 4.152100 4.706581 4.096541 3.743554 3.909016 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13215 0.85960 0.93110 0.88806 1.26244 1.02209 1.20450 0.39167 0.17041 0.40574 1.13224 0.85948 0.94811 0.88264 1.07901 1.19690 1.20701 0.30536 0.38405 0.39496 1.13268 0.85885 0.98916 0.91666 1.18780 1.03503 1.09779 0.33166 0.25000 0.35820 1.13265 0.85888 0.98596 0.91667 1.31309 0.97572 1.04027 0.40922 0.21766 0.32581 1.15949 0.83054 0.90118 0.56042 1.02522 0.96934 0.99387 0.18443 0.07276 0.27120 1.16042 0.82957 0.95432 0.76445 0.80713 0.92380 0.98669 0.19284 0.17975 0.16926 1.17422 0.81396 0.75085 0.38602 0.89569 0.89362 0.87078 -0.14506 -0.05171 0.03066 1.17430 0.81394 0.76838 0.26682 0.89423 0.84519 0.85026 -0.01925 0.03010 0.09245 1.17433 0.81394 0.75028 0.55383 0.91029 0.87804 0.85531 0.11842 0.22292 0.23654 1.17434 0.81401 0.75008 0.55035 0.92292 0.87771 0.83393 0.12592 0.18031 0.16723 1.17434 0.81390 0.77566 0.28803 0.78577 0.91859 0.87585 0.02169 0.06733 0.10928 1.17428 0.81409 0.74674 0.52474 0.92247 0.87604 0.85995 0.08715 0.15899 0.21437 1.17442 0.81383 0.76531 0.57742 0.94418 0.78512 0.86798 0.05870 0.15983 0.18191 1.17425 0.81403 0.77238 0.24759 0.84337 0.91464 0.88557 -0.09222 0.08127 0.04421 1.17431 0.81433 0.74899 0.67480 0.97607 0.76560 0.91845 0.19153 0.08864 0.17851 1.17446 0.81364 0.78063 0.24564 0.82136 0.87047 0.89941 0.22619 0.17354 0.16498 0.51350 0.21532 0.51741 0.23147 0.51706 0.25258 0.50656 0.19854 0.51883 0.26316 0.51756 0.25032 0.51648 0.24377 0.49226 0.14644 -4.5037 -2.4657 0.8003 5.1965 -110.0784 -84.9331 -93.9172 -1.1306 -10.4388 -10.3377 -13.7689 11.3765 2.3924 -1.1306 -10.4388 -10.3377 -80.3966 -5.3074 -10.6751 -44.9898 -21.0042 55.0532 -4.5299 -20.7113 0.9109 2.2217 -4658.3797 -836.1119 -527.7070 74.8482 -51.5143 -7.6068 -40.8690 -46.8520 -16.9652 -763.8324 -775.1813 -232.8512 -94.4011 -26.9580 20.8432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:15,10,12,13,9,16,7,14,11,8,6,5,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1/rA:24OOO1O1NN1C3C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3s4;;;s1;s7s8;s7;s2s8;s10s11;s7;s5s13;s1;s6s14;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900583 0.000000 8.415737 9.095802 0.000000 7.031085 8.381129 2.286357 0.000000 7.203684 8.103717 1.290876 1.291115 0.000000 7.653799 7.201432 3.427975 4.771224 3.533843 0.000000 3.717461 4.245902 4.930567 4.184332 3.867823 4.018455 0.000000 1.395281 2.426330 7.362741 6.254884 6.219050 6.308046 2.485388 0.000000 2.379566 3.699999 6.053524 4.850170 4.868337 5.447055 1.428680 1.406273 0.000000 4.252969 3.741643 5.473649 5.254989 4.645655 3.558291 1.430258 2.862027 2.453797 0.000000 2.511754 1.397198 7.713387 6.997072 6.708459 6.000646 2.849562 1.431118 2.434116 2.458023 0.000000 3.779921 2.461958 6.874136 6.558172 6.026721 4.741564 2.449235 2.467534 2.803124 1.400533 1.419016 0.000000 4.823257 5.692039 3.604527 2.751740 2.456579 3.620137 1.450530 3.768742 2.451216 2.555691 4.296903 3.811921 0.000000 6.167265 6.731155 2.369020 2.393522 1.489174 2.623439 2.573165 5.036173 3.788492 3.174287 5.345726 4.566539 1.380369 0.000000 1.481334 2.887280 9.664784 8.318380 8.470603 8.702649 4.901688 2.487261 3.654722 5.215724 3.093168 4.469566 6.078741 7.393466 0.000000 6.914349 6.894584 2.667082 3.634278 2.453913 1.197234 3.199032 5.636297 4.600452 3.153438 5.586160 4.503099 2.519901 1.426788 8.049381 0.000000 2.538252 4.562437 6.088793 4.516827 4.824999 6.081609 2.197067 2.139795 1.095339 3.455135 3.414717 3.898255 2.659241 4.033921 3.854971 5.098747 0.000000 5.344527 4.614155 5.025935 5.272375 4.426473 2.587574 2.201434 3.953449 3.455026 1.091629 3.437997 2.154911 2.836661 2.950499 6.283826 2.457420 4.377667 0.000000 4.678838 2.701319 7.472199 7.418020 6.757220 4.905337 3.443953 3.457184 3.900949 2.164089 2.176019 1.097880 4.712626 5.269838 5.174438 4.931119 4.995999 2.474047 0.000000 4.794008 6.197645 3.803911 2.258828 2.521280 4.594814 2.174341 4.002530 2.596340 3.502206 4.837370 4.623024 1.100051 2.074170 6.091087 3.432639 2.325937 3.913628 5.607080 0.000000 2.135499 3.163025 9.557245 8.271572 8.392127 8.570767 4.912806 2.755454 3.780174 5.189594 3.261704 4.492147 6.054526 7.319100 1.106023 7.940060 4.011557 6.210086 5.167989 6.098248 0.000000 2.140697 2.307563 10.217469 9.029398 9.068134 8.928142 5.324218 2.867810 4.217021 5.374918 2.995478 4.389215 6.624828 7.886433 1.100470 8.392451 4.611990 6.402475 4.902621 6.774059 1.807725 0.000000 2.051119 3.904698 10.299321 8.770185 9.063042 9.600484 5.687119 3.336318 4.336117 6.161679 4.121835 5.501771 6.742771 8.098462 1.099888 8.872880 4.286993 7.244890 6.240889 6.597534 1.806584 1.812124 0.000000 3.881176 0.990226 9.380054 8.888967 8.481495 7.155921 4.705936 3.267944 4.414209 3.913769 1.983161 2.520865 6.149428 7.048742 3.828016 7.013557 5.363449 4.609263 2.332057 6.782511 4.011831 3.150656 4.839166 0.000000 1.1958443 0.2362268 0.1985328 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5550 LenP2D= 18717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.21D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -794.734578791464 -794.774846748554 -0.040267957091 -792.448081130382 2.326765618173 -794.768100770443 -2.320019640062 -795.005923055802 -0.237822285359 -794.840139160066 0.165783895736 -794.982905962975 -0.142766802909 -795.068394231909 -0.085488268934 -795.088966413053 -0.020572181144 -795.092172578932 -0.003206165880 -795.092663403186 -0.000490824254 -795.092683405363 -0.000020002177 -795.092691141907 -0.000007736544 -795.092699939344 -0.000008797437 -795.092695878588 0.000004060756 -795.092700747306 -0.000004868718 -795.092701436115 -0.000000688809 -795.092701555773 -0.000000119657 -795.092701570731 -0.000000014959 -795.092701580373 -0.000000009642 -795.092701580714 -0.000000000341 -795.092701580751 -0.000000000037 -795.092701580782 -0.000000000032 -795.092701581 23 7.929074351267e+02 -3.885734088550e+03 1.284490949452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 4160749568 MDV= 4039321903 LenX= 4039321903 LenY= 4039290486 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77187902e+00 -9.70090956e-01 3.14844410e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018624214 -0.000792509 -0.030965960 -0.025704833 0.016175294 -0.005529218 0.042019941 0.054153605 0.006599883 0.021043769 -0.057895759 -0.030871051 -0.005326208 -0.002009066 0.004095500 -0.007222345 0.046967947 0.059053743 0.001389092 0.005515133 0.005914133 0.008672978 0.003460470 -0.000255113 0.001393424 0.004047292 -0.004996164 0.001027768 -0.011860758 0.009253692 0.006687057 -0.012525414 0.008197581 0.009615672 -0.006479660 0.000764170 -0.012524472 -0.008189076 -0.006538969 -0.021450865 -0.001313849 0.005005418 -0.004658685 0.014800760 0.008832634 -0.003786021 -0.035598432 -0.045230105 -0.000681491 0.004091032 -0.002931476 0.004325072 -0.002537847 0.001698815 -0.003645305 -0.004789874 0.004729870 0.013488473 -0.001785803 -0.003645236 0.007729815 0.005490171 0.003078963 -0.002553403 0.000439845 0.008551550 -0.003227328 0.000596806 -0.004470740 -0.007987890 -0.009960308 0.009658077 0.059053743 0.018085268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -795.141140353731 -795.141223058339 -0.000082704607 -795.141219284939 0.000003773399 -795.141223754957 -0.000004470018 -795.141227798881 -0.000004043924 -795.141221267244 0.000006531636 -795.141227789014 -0.000006521769 -795.141228101928 -0.000000312914 -795.141228165794 -0.000000063866 -795.141228167790 -0.000000001996 -795.141228167960 -0.000000000170 -795.141228167998 -0.000000000038 -795.141228167993 0.000000000006 -795.141228168 13 7.915407654992e+02 -3.825922958090e+03 1.255540833790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 4160749568 MDV= 4039321903 LenX= 4039321903 LenY= 4039290486 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -18.841694 -18.810437 -18.806221 -18.806069 -14.218294 -14.039473 -10.016695 -10.006380 -10.000336 -9.974137 -9.971916 -9.960895 -9.959339 -9.951032 -9.946049 -9.944756 -1.116053 -1.022387 -0.983379 -0.961459 -0.860824 -0.824335 -0.795722 -0.733982 -0.723653 -0.661967 -0.653113 -0.610545 -0.605847 -0.571358 -0.537584 -0.508242 -0.493628 -0.480757 -0.475856 -0.455502 -0.442442 -0.431578 -0.430575 -0.416042 -0.400942 -0.397960 -0.387195 -0.366086 -0.361436 -0.353326 -0.341070 -0.324349 -0.323103 -0.317633 -0.286924 -0.280651 -0.272002 -0.264127 -0.244231 -0.243330 -0.220931 -0.151669 -0.102468 -0.072508 -0.052586 -0.039603 -0.011006 0.024353 0.048238 0.059064 0.072043 0.078362 0.082702 0.099682 0.116733 0.120803 0.136783 0.148205 0.151203 0.164907 0.166165 0.170277 0.187573 0.202978 0.209537 0.215482 0.219299 0.229968 0.232367 0.253916 0.259265 0.267536 0.270153 0.282658 0.295440 0.307879 0.317834 0.322355 0.329413 0.337414 0.341540 0.346032 0.362908 0.368471 0.381298 0.389943 0.397679 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1.688101 1.592912 2.170288 1.579224 1.242524 1.421689 1.516330 1.380189 1.478076 1.338364 1.425095 2.079820 1.497884 1.994156 1.601464 1.641014 1.684560 1.823427 2.434310 2.376634 1.672546 2.530065 1.917064 2.121119 2.223116 1.491480 2.032375 1.795820 1.598755 1.966319 2.017359 1.818446 2.992491 1.813763 1.637918 1.283849 1.818901 1.811801 1.792079 2.111924 2.060735 1.233496 2.432288 1.586561 1.912629 1.243803 1.333496 1.411491 1.936238 1.320538 1.578565 1.868966 1.836723 1.582783 1.878596 1.572599 1.742687 1.472627 2.038466 1.333718 2.208220 1.523119 1.705986 1.773222 1.628479 2.274828 1.496951 2.562882 1.778319 1.723181 1.811756 1.879275 2.208504 1.675303 2.258203 2.090032 1.713043 2.240461 2.461341 2.033678 2.275092 2.356971 2.271410 2.662461 2.056093 2.147819 2.625378 2.196913 2.513327 2.450180 2.658855 2.575042 2.264124 2.381849 2.277310 2.499924 2.579346 2.933622 2.995172 3.372370 2.494061 2.723560 3.068887 2.725249 2.738839 2.853229 2.719002 3.009819 2.955427 3.108446 2.958718 2.885228 2.783899 2.974283 2.789290 2.751042 2.737007 2.936900 3.593315 2.836423 3.841373 3.190040 4.850995 5.055038 5.373242 5.353738 57.412619 57.407698 57.392084 57.405945 57.411371 57.401009 57.396685 57.400088 57.396918 57.381318 80.067688 80.057947 105.851353 105.845936 105.841669 105.838851 7.915407654992D+02 PT3797.100S 2017-05-12T11:38:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C H H H H H H H H -0.267756 -0.389753 -0.157834 -0.175946 0.031547 0.031758 0.380959 0.283580 -0.513910 -0.396811 0.169573 -0.378810 -0.328694 0.314908 -0.531235 -0.170320 0.271180 0.251123 0.230355 0.294901 0.218008 0.232120 0.239757 0.361300 0.00000 -14.03947 -10.01669 -10.00638 -10.00034 -9.97414 -9.97192 -9.96090 -9.95934 -9.95103 -9.94605 -9.94476 -1.11605 -1.02239 -0.98338 -0.96146 -0.86082 -0.82433 -0.79572 -0.73398 -0.72365 -0.66197 -0.65311 -0.61055 -0.60585 -0.57136 -0.53758 -0.50824 -0.49363 -0.48076 -0.47586 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1.55698 1.69058 1.72659 1.73382 22.21057 22.42478 22.49700 22.51928 22.54575 22.58598 22.62483 22.68129 22.70268 22.74585 31.32139 31.48081 41.44371 41.47355 41.53180 41.54492 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 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 -18.84169 -18.81044 -18.80622 -18.80607 -14.21829 -14.03947 -10.01669 -10.00638 -10.00034 -9.97414 -9.97192 -9.96090 -9.95934 -9.95103 -9.94605 -9.94476 -1.11605 -1.02239 -0.98338 -0.96146 -0.86082 -0.82433 -0.79572 -0.73398 -0.72365 -0.66197 -0.65311 -0.61055 -0.60585 -0.57136 -0.53758 -0.50824 -0.49363 -0.48076 -0.47586 -0.45550 -0.44244 -0.43158 -0.43058 -0.41604 -0.40094 -0.39796 -0.38719 -0.36609 -0.36144 -0.35333 -0.34107 -0.32435 -0.32310 -0.31763 -0.28692 -0.28065 -0.27200 -0.26413 -0.24423 -0.24333 -0.22093 -0.15167 -0.10247 -0.07251 -0.05259 -0.03960 -0.01101 0.02435 0.04824 0.05906 0.07204 0.07836 0.08270 0.09968 0.11673 0.12080 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-0.01439 -0.01643 0.02747 -0.03942 0.23732 0.02454 0.05537 -0.07212 0.04157 0.40470 -0.20691 0.16300 -0.16811 0.01335 0.11782 -0.09211 -0.02356 -0.02477 -0.38082 0.11716 0.00097 -0.03312 0.22055 -0.01471 -0.07267 0.04333 -0.16527 -0.02119 0.09808 0.36697 0.26474 0.40085 0.09001 -0.32510 -0.22989 -0.18725 -0.64870 -0.93212 1.19404 -0.16417 -0.10488 -0.10711 -0.37343 -0.87357 0.14317 0.17144 -0.23667 0.14465 -0.96220 0.04186 -0.11578 -0.36601 -0.03072 0.18357 -0.42429 -0.01357 0.09174 0.12194 -0.03687 -0.06134 0.09919 -0.00100 0.05441 0.00714 0.33482 0.04575 -0.00789 -0.01234 -0.02607 -0.01570 -0.00635 -0.05188 0.05522 0.01674 -0.03790 -0.01263 -0.00226 -0.00413 0.00275 -0.00214 -0.00679 -0.00167 -0.00039 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 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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85941 0.94235 0.90489 1.08784 1.20429 1.13905 0.24832 0.38321 0.37918 1.13229 0.85944 0.94788 0.90081 1.06669 1.25295 1.13782 0.32157 0.46664 0.34104 1.13279 0.85879 0.99455 0.93434 1.02425 1.05240 1.20107 0.26050 0.35129 0.37415 1.13276 0.85883 0.99039 0.93388 1.35412 1.02033 0.91316 0.44816 0.33577 0.22751 1.15967 0.83048 0.89702 0.63336 0.98315 0.96361 0.96008 0.14953 0.25408 0.13242 1.16047 0.82956 0.95547 0.78259 0.80291 0.87811 1.01151 0.21259 0.21115 0.17239 1.17432 0.81396 0.75328 0.41519 0.89762 0.82916 0.89318 -0.13163 0.07358 -0.26326 1.17439 0.81397 0.76647 0.33360 0.88662 0.83379 0.83097 -0.04411 0.16216 0.02181 1.17437 0.81394 0.75179 0.59453 0.90665 0.80011 0.90782 0.15932 0.21902 0.19968 1.17437 0.81396 0.75371 0.57253 0.93130 0.79089 0.88969 0.10576 0.19659 0.10398 1.17445 0.81393 0.77415 0.33909 0.77061 0.83996 0.91688 -0.00688 0.15906 0.02670 1.17432 0.81409 0.74562 0.54948 0.91678 0.82519 0.89492 0.07833 0.22644 0.15054 1.17444 0.81384 0.76247 0.61329 0.92156 0.75193 0.91533 -0.00983 0.19645 0.19228 1.17428 0.81403 0.75426 0.35122 0.84831 0.90210 0.85337 -0.08754 0.15292 -0.01543 1.17438 0.81432 0.75058 0.68959 0.78912 0.87289 0.96442 0.11390 0.14589 0.19577 1.17454 0.81364 0.78468 0.30375 0.79833 0.83214 0.91250 0.22756 0.18686 0.14840 0.50898 0.22361 0.51127 0.22872 0.51111 0.25821 0.50264 0.21024 0.51236 0.26949 0.51006 0.22873 0.51326 0.24720 0.47829 0.14737 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 O O O O N N C C C C C C C C C C H H H H H H H H -0.280857 -0.427143 -0.184119 -0.214897 0.036601 -0.016776 0.544581 0.220338 -0.527221 -0.332786 0.192062 -0.375715 -0.331758 0.252484 -0.510852 -0.182396 0.267401 0.260004 0.230679 0.287125 0.218157 0.261206 0.239540 0.374344 0.00000 -3.70095264e+00 6.42754590e-01 6.06444566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.4069 1.6337 1.5414 9.6713 -106.3935 -91.1464 -95.1713 3.9168 -10.6930 0.1433 -8.8231 6.4240 2.3991 3.9168 -10.6930 0.1433 -259.4317 52.5460 -5.1998 -35.7841 49.2350 33.4532 -61.4988 18.0022 -14.3423 38.3785 -5383.2717 -530.0531 -898.3567 449.0837 -71.2632 403.8712 243.9946 -135.8275 247.7702 -867.3251 -1001.9960 -246.6106 57.8623 -40.2408 192.9825 0 -795.1412282 5.744E-9 5.152E-5 -6.5597345,4.7760572,1.7836774,2.9120572,-7.9499646,0.1065367 C01 [X(C10H8N2O4)] -3.7009526 0.6427546 0.6064446 @ 0.000006729 0.000039736 0.000049218 0.000011817 0.000005106 -0.000009738 -0.000071650 0.000022556 -0.000032039 -0.000003923 -0.000022834 0.000037984 0.000249135 0.000022214 -0.000103369 -0.000001367 -0.000010977 0.000025386 0.000028168 0.000022608 -0.000035462 -0.000040066 0.000010775 -0.000042487 -0.000000613 -0.000024427 0.000012264 -0.000046693 -0.000012699 0.000027519 -0.000020369 0.000016898 -0.000013890 0.000049188 -0.000015074 0.000022440 -0.000012583 0.000013757 -0.000008473 -0.000223322 -0.000063224 0.000154260 0.000047183 -0.000060570 -0.000000748 0.000024858 0.000024607 -0.000060466 0.000004342 -0.000002599 -0.000003139 0.000011237 0.000004264 -0.000003372 -0.000010868 0.000004554 -0.000001361 0.000015844 -0.000002182 -0.000000934 -0.000000819 0.000017964 -0.000011329 -0.000004360 0.000008463 0.000001169 -0.000010864 -0.000004583 -0.000002935 -0.000001003 0.000005667 -0.000000498 212.11799999999988 AuxInfo=1/0/N:15,10,12,13,9,16,7,14,11,8,6,5,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1/rA:24OOO1O1NN1C3C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3s4;;;s1;s7s8;s7;s2s8;s10s11;s7;s5s13;s1;s6s14;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000042622 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:15,10,12,13,9,16,7,14,11,8,6,5,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1/rA:24OOO1O1NN1C3C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3s4;;;s1;s7s8;s7;s2s8;s10s11;s7;s5s13;s1;s6s14;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12594.inp" -scrdir="/scratch/" chk=000042622-Freq.chk nprocshared=8 mem=31GB #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 000042622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000065 0.077045 0.019566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.038553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.7001275738 176 416 176 57 57 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 24 24 24 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 0 212.11799999999988 AuxInfo=1/0/N:15,10,12,13,9,16,7,14,11,8,6,5,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1/rA:24OOO1O1NN1C3C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3s4;;;s1;s7s8;s7;s2s8;s10s11;s7;s5s13;s1;s6s14;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900583 0.000000 8.415737 9.095802 0.000000 7.031084 8.381128 2.286357 0.000000 7.203684 8.103717 1.290876 1.291116 0.000000 7.653798 7.201432 3.427976 4.771224 3.533843 0.000000 3.717460 4.245902 4.930568 4.184332 3.867823 4.018455 0.000000 1.395281 2.426330 7.362741 6.254883 6.219050 6.308046 2.485387 0.000000 2.379566 3.699999 6.053524 4.850169 4.868337 5.447056 1.428680 1.406272 0.000000 4.252969 3.741643 5.473649 5.254988 4.645655 3.558291 1.430258 2.862027 2.453797 0.000000 2.511754 1.397198 7.713388 6.997072 6.708460 6.000646 2.849562 1.431119 2.434116 2.458024 0.000000 3.779921 2.461958 6.874135 6.558171 6.026721 4.741563 2.449234 2.467534 2.803123 1.400533 1.419016 0.000000 4.823256 5.692039 3.604528 2.751740 2.456580 3.620137 1.450530 3.768742 2.451216 2.555691 4.296904 3.811920 0.000000 6.167265 6.731155 2.369020 2.393522 1.489174 2.623439 2.573166 5.036173 3.788493 3.174287 5.345727 4.566538 1.380370 0.000000 1.481334 2.887280 9.664784 8.318379 8.470603 8.702649 4.901687 2.487261 3.654722 5.215724 3.093168 4.469565 6.078741 7.393466 0.000000 6.914348 6.894584 2.667083 3.634279 2.453913 1.197234 3.199032 5.636296 4.600452 3.153437 5.586160 4.503098 2.519901 1.426788 8.049380 0.000000 2.538251 4.562437 6.088794 4.516827 4.825000 6.081610 2.197067 2.139794 1.095339 3.455135 3.414718 3.898255 2.659241 4.033922 3.854971 5.098747 0.000000 5.344526 4.614154 5.025936 5.272375 4.426473 2.587574 2.201434 3.953448 3.455026 1.091628 3.437997 2.154911 2.836661 2.950500 6.283826 2.457420 4.377667 0.000000 4.678838 2.701319 7.472199 7.418020 6.757220 4.905337 3.443953 3.457184 3.900949 2.164089 2.176019 1.097880 4.712626 5.269839 5.174438 4.931118 4.995999 2.474047 0.000000 4.794007 6.197644 3.803912 2.258827 2.521280 4.594815 2.174341 4.002529 2.596340 3.502206 4.837370 4.623024 1.100051 2.074171 6.091086 3.432639 2.325937 3.913629 5.607080 0.000000 2.135500 3.163025 9.557245 8.271572 8.392127 8.570766 4.912805 2.755454 3.780174 5.189594 3.261704 4.492147 6.054526 7.319100 1.106024 7.940060 4.011556 6.210086 5.167989 6.098247 0.000000 2.140698 2.307563 10.217469 9.029398 9.068135 8.928142 5.324218 2.867811 4.217021 5.374918 2.995478 4.389215 6.624828 7.886434 1.100469 8.392451 4.611989 6.402474 4.902621 6.774059 1.807725 0.000000 2.051120 3.904698 10.299321 8.770184 9.063042 9.600484 5.687119 3.336319 4.336116 6.161679 4.121835 5.501771 6.742771 8.098462 1.099888 8.872880 4.286992 7.244890 6.240889 6.597534 1.806584 1.812123 0.000000 3.881177 0.990226 9.380054 8.888967 8.481495 7.155921 4.705935 3.267944 4.414208 3.913769 1.983161 2.520866 6.149428 7.048742 3.828016 7.013556 5.363449 4.609262 2.332057 6.782511 4.011831 3.150657 4.839166 0.000000 C10H8N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:15,10,12,13,9,16,7,14,11,8,6,5,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1/rA:24OOO1O1NN1C3C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3s4;;;s1;s7s8;s7;s2s8;s10s11;s7;s5s13;s1;s6s14;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1958442 0.2362268 0.1985328 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= 6328 NPrTT= 33256 LenC2= 5550 LenP2D= 18717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.21D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -794.779793888634 -794.838123414800 -0.058329526167 -794.833053033395 0.005070381406 -793.236506802460 1.596546230934 -793.236479157471 0.000027644989 -790.190132541037 3.046346616434 -793.289795390802 -3.099662849765 -780.731282435693 12.558512955109 -794.661881109979 -13.930598674287 -794.423308278539 0.238572831440 -794.689772422780 -0.266464144241 -795.096664777271 -0.406892354491 -795.111837578031 -0.015172800760 -795.138530628982 -0.026693050951 -795.140354726774 -0.001824097792 -795.141124003783 -0.000769277009 -795.141244924302 -0.000120920519 -795.141263372138 -0.000018447836 -795.141265061306 -0.000001689168 -795.141265205459 -0.000000144153 -795.141265234927 -0.000000029468 -795.141265238056 -0.000000003129 -795.141265238883 -0.000000000828 -795.141265238924 -0.000000000040 -795.141265238931 -0.000000000007 -795.141265239 25 7.915404401594e+02 -3.825922023849e+03 1.255540190877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200482. IVT= 114278 IEndB= 114278 NGot= 4160749568 MDV= 4039321615 LenX= 4039321615 LenY= 4039290198 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093535. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 1.66D+03 2.83D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 5.31D+02 5.43D+00. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 2.21D+00 1.65D-01. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 2.97D-03 9.84D-03. 63 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 7.79D-07 9.11D-05. 18 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 1.41D-10 2.20D-06. 2 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 3.02D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 8.89D-15 Solved reduced A of dimension 371 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.106 2.746 157.355 -2.067 2.113 58.477 702.335 -0.124 402.433 -15.563 13.484 87.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT841.600S 2017-05-12T11:40:54.000+02:00 -18.84171 -18.81045 -18.80622 -18.80607 -14.21830 -14.03948 -10.01671 -10.00638 -10.00036 -9.97414 -9.97192 -9.96091 -9.95934 -9.95105 -9.94606 -9.94477 -1.11605 -1.02240 -0.98339 -0.96146 -0.86083 -0.82434 -0.79573 -0.73399 -0.72366 -0.66197 -0.65312 -0.61055 -0.60585 -0.57136 -0.53759 -0.50824 -0.49363 -0.48076 -0.47586 -0.45551 -0.44244 -0.43158 -0.43058 -0.41605 -0.40095 -0.39796 -0.38720 -0.36609 -0.36144 -0.35334 -0.34108 -0.32435 -0.32311 -0.31764 -0.28693 -0.28066 -0.27200 -0.26413 -0.24423 -0.24333 -0.22094 -0.15167 -0.10247 -0.07251 -0.05259 -0.03961 -0.01102 0.02433 0.04823 0.05904 0.07203 0.07835 0.08269 0.09966 0.11673 0.12079 0.13677 0.14819 0.15119 0.16489 0.16614 0.17027 0.18756 0.20289 0.20947 0.21543 0.21925 0.22994 0.23234 0.25390 0.25922 0.26746 0.27012 0.28262 0.29542 0.30786 0.31783 0.32230 0.32942 0.33736 0.34152 0.34601 0.36288 0.36847 0.38126 0.38994 0.39761 0.40139 0.40960 0.41581 0.43628 0.44157 0.46492 0.47434 0.48082 0.50967 0.53034 0.53822 0.54678 0.55118 0.55498 0.58136 0.59686 0.60409 0.62203 0.63575 0.65045 0.67710 0.68102 0.68452 0.71800 0.74457 0.74768 0.77098 0.79537 0.81440 0.81935 0.82714 0.85112 0.86892 0.88091 0.92071 0.93966 0.95302 0.98572 1.00637 1.01471 1.02920 1.05152 1.06238 1.09577 1.11220 1.12580 1.20258 1.22448 1.24838 1.32498 1.35945 1.38424 1.40676 1.55697 1.69056 1.72657 1.73382 22.21056 22.42477 22.49700 22.51927 22.54573 22.58597 22.62483 22.68127 22.70267 22.74583 31.32139 31.48081 41.44371 41.47353 41.53179 41.54492 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 O O O O N N C C C C C C C C C C H H H H H H H H -0.280754 -0.427124 -0.184114 -0.214897 0.036602 -0.016748 0.544597 0.220022 -0.527023 -0.332690 0.192146 -0.375817 -0.331833 0.252509 -0.510807 -0.182492 0.267388 0.259998 0.230715 0.287102 0.218153 0.261182 0.239533 0.374352 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 O O O O N N C C C C C C C C C C -0.280754 -0.052772 -0.184114 -0.214897 0.036602 -0.016748 0.544597 0.220022 -0.259635 -0.072692 0.192146 -0.145102 -0.044731 0.252509 0.208062 -0.182492 0.00000 3.74139218e+00 5.96122785e-01 3.54331312e-01 2.97105536e+02 2.74609267e+00 1.57354989e+02 -2.06742323e+00 2.11266485e+00 5.84769512e+01 -5.9780 -0.0007 -0.0007 -0.0005 4.4720 6.4760 31.3594 39.0636 57.3432 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 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 31.2928 39.0161 57.3414 76.6995 90.8028 119.8815 147.8253 163.7198 212.9341 231.8350 247.4723 285.8680 297.6408 344.2495 381.9196 395.7672 401.4980 439.3050 461.2532 501.3482 551.3645 570.5041 577.7149 634.3316 694.7563 698.6244 730.5328 736.5623 767.1687 805.9624 808.2137 891.3622 896.2467 944.9948 988.9781 996.7005 1034.8812 1080.5926 1111.9717 1151.3240 1172.6040 1182.3776 1193.3461 1245.3108 1277.4737 1313.8321 1350.6411 1383.1678 1404.0201 1418.0940 1441.7073 1457.4348 1473.6788 1506.3640 1573.1779 1601.9200 1613.2211 2170.5458 2989.2608 3101.4883 3109.2121 3119.7011 3140.0630 3156.2572 3193.7153 3569.8675 2.6214 3.2883 8.2693 8.9102 7.8494 1.9265 8.7248 3.5163 5.7767 6.1055 7.9117 4.4770 6.5631 4.3768 3.9203 1.1532 7.9821 7.2333 3.2237 13.5186 8.2665 8.3006 5.1279 3.7445 7.7498 9.8173 3.5232 8.4605 6.5509 1.6378 4.6941 2.1632 2.8317 1.3528 1.4382 3.9910 3.8144 2.2678 1.2363 1.3351 1.3809 7.7798 1.5292 2.0314 2.8943 1.8332 2.4952 9.0008 2.4817 4.5408 1.3424 1.0582 1.0553 3.0951 5.8731 7.0261 7.2124 12.6078 1.0338 1.0985 1.0872 1.0908 1.1054 1.0920 1.0939 1.0661 0.0015 0.0029 0.0160 0.0309 0.0381 0.0163 0.1123 0.0555 0.1543 0.1933 0.2855 0.2156 0.3426 0.3056 0.3369 0.1064 0.7581 0.8225 0.4041 2.0020 1.4806 1.5918 1.0084 0.8877 2.2040 2.8231 1.1078 2.7044 2.2716 0.6268 1.8066 1.0126 1.3402 0.7118 0.8288 2.3360 2.4069 1.5602 0.9006 1.0427 1.1187 6.4081 1.2830 1.8561 2.7829 1.8644 2.6819 10.1456 2.8824 5.3801 1.6440 1.3244 1.3503 4.1380 8.5640 10.6230 11.0591 34.9969 5.4429 6.2257 6.1926 6.2549 6.4218 6.4095 6.5740 8.0048 2.3017 5.3603 0.2622 0.6900 1.6848 3.1069 1.8429 7.0346 2.7529 2.3188 1.5725 2.1467 4.0305 15.7924 0.1673 144.9665 2.7753 1.5303 4.0530 0.6023 3.9351 23.3376 10.5445 19.3140 12.9131 4.5454 1.6716 6.0285 4.3579 36.7840 46.8458 4.8571 18.0366 0.0808 21.2677 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