Gaussian 09 GINC-KIMIK2032 CBGUSER 000029332 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.0632999999999 0 1 AuxInfo=1/0/N:13,9,11,10,12,7,8,2,3,5,4,6,1/E:(6,7)(9,10,11,12)/CRV:5.3,8.1,9.1,10.1,11.1,12.1/rA:21OO1O1O1O1O1NNCCCC3CHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s8s9;s9;s1s2s11;s1;s9;s9;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10126.inp" -scrdir="/scratch/" chk=000029332.chk nprocshared=4 mem=7GB #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 000029332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 (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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 11 11 11 13 13 13 12 13 12 7 8 7 8 10 10 10 11 14 15 16 12 17 18 19 20 21 1.3662 1.4313 1.2233 1.2379 1.2386 1.2384 1.2381 1.5069 1.5084 1.5265 1.5317 1.0987 1.0982 1.0956 1.5121 1.0952 1.0958 1.0942 1.0941 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 5 4 4 6 10 10 10 11 11 14 7 7 7 8 8 9 9 9 9 12 12 17 1 1 2 1 1 1 19 19 20 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 5 10 10 6 10 10 11 14 15 14 15 15 8 9 16 9 16 16 12 17 18 17 18 18 2 11 11 19 20 21 20 21 21 115.5075 125.2967 116.4642 118.2391 125.2956 118.2008 116.5033 112.2255 111.3493 109.3342 108.467 109.3561 105.8983 106.2393 112.053 107.4072 110.9547 108.0469 111.8677 111.9596 110.6526 109.5554 107.2754 108.2034 109.1089 125.8881 108.8537 125.2579 110.2435 110.244 108.1159 110.7216 108.7179 108.7303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 3 3 3 5 5 5 4 4 4 6 6 6 11 11 11 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 9 9 17 17 18 18 1 1 1 1 1 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 2 11 19 20 21 8 9 16 8 9 16 7 9 16 7 9 16 7 8 16 7 8 16 7 8 16 12 17 18 12 17 18 12 17 18 1 2 1 2 1 2 0.0049 -179.8 61.2708 -61.2742 179.9907 85.1031 -153.572 -30.3311 -94.8303 26.4945 149.7354 -115.5038 122.47 -0.5038 64.6747 -57.3514 179.6747 -178.518 -59.9482 60.7924 -56.7077 61.8622 -177.3972 59.9613 178.5311 -60.7283 -179.3252 61.0601 -59.2809 57.2336 -62.381 177.2779 -57.8171 -177.4317 62.2272 179.053 -0.7535 -59.3695 120.824 58.2218 -121.5847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4021 LenP2D= 13855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.55D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00074 0.00167 0.00307 0.00428 0.01236 0.02406 0.03706 0.03818 0.04259 0.04584 0.04756 0.04929 0.05193 0.05728 0.06367 0.06559 0.08161 0.08890 0.10112 0.10760 0.11970 0.12611 0.14477 0.15937 0.16301 0.17126 0.17640 0.21186 0.22081 0.22509 0.23074 0.24952 0.25137 0.25216 0.25869 0.27167 0.27896 0.29828 0.30134 0.31097 0.32240 0.33880 0.33979 0.34113 0.34146 0.34295 0.34346 0.34547 0.34661 0.38930 0.51034 0.68072 0.74738 0.87896 0.88919 0.93545 RFO step: Lambda=-1.37213670D-07. 1 2 3 0.00227833 0.00000349 0.00000000 0.00000345 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.62673 2.81001 2.36531 2.42720 2.42276 2.41543 2.42033 2.93093 2.93075 2.88021 2.91779 2.08483 2.08714 2.08073 2.88079 2.08537 2.09506 2.08358 2.08338 2.07547 2.02184 2.20625 2.00991 2.06702 2.21034 2.02623 2.04553 1.94793 1.91009 1.89361 1.93826 1.91009 1.86131 1.85917 1.96846 1.85151 1.93321 1.83910 2.00200 1.93033 1.96432 1.93964 1.89977 1.87244 1.85343 2.15945 1.92554 2.19799 1.92225 1.92026 1.82661 1.90847 1.94310 1.94202 0.01713 -3.10430 1.03038 -1.07465 3.12060 1.19380 -2.96505 -0.75957 -1.95130 0.17304 2.37852 -2.26274 1.87388 -0.30079 0.92554 -1.22103 2.88749 3.13254 -1.06873 1.01017 -0.99801 1.08391 -3.12037 1.02658 3.10849 -1.09579 -2.88634 1.26772 -0.80855 1.26028 -0.86884 -2.94512 -0.79005 -2.91917 1.28774 -2.80370 0.35860 -0.63711 2.52520 1.36146 -1.75942 -0.00003 -0.00007 0.00002 0.00002 0.00011 -0.00001 -0.00005 0.00004 -0.00007 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00007 -0.00010 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00006 -0.00017 0.00001 -0.00003 -0.00007 0.00007 0.00005 0.00003 0.00011 -0.00008 -0.00003 -0.00002 0.00002 0.00002 0.00006 -0.00007 0.00009 0.00002 0.00001 -0.00001 0.00012 -0.00005 0.00006 -0.00002 0.00006 0.00008 -0.00015 0.00009 -0.00004 0.00004 0.00004 -0.00023 0.00009 -0.00012 0.00004 0.00010 0.00000 -0.00008 0.00004 0.00000 0.00038 -0.00010 0.00011 -0.00037 -0.00005 -0.00001 -0.00005 0.00004 -0.00001 0.00006 0.00008 -0.00009 -0.00001 -0.00002 0.00047 0.00114 0.00003 0.00011 0.00006 -0.00103 -0.00109 -0.00093 -0.00108 -0.00114 -0.00098 -0.00044 -0.00041 -0.00041 -0.00038 -0.00035 -0.00035 -0.00027 -0.00040 -0.00047 -0.00018 -0.00031 -0.00038 -0.00007 -0.00020 -0.00027 0.00124 0.00083 0.00071 0.00119 0.00078 0.00066 0.00119 0.00078 0.00066 0.00197 0.00266 0.00253 0.00321 0.00233 0.00302 -0.00001 -0.00012 0.00001 -0.00002 0.00009 0.00002 -0.00003 0.00008 -0.00018 -0.00006 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00017 -0.00015 0.00003 0.00014 -0.00018 -0.00012 -0.00016 0.00002 -0.00001 0.00008 0.00020 0.00013 -0.00007 -0.00001 -0.00005 0.00001 0.00000 -0.00008 0.00009 -0.00013 -0.00001 0.00006 0.00008 -0.00001 0.00005 -0.00005 0.00007 0.00001 0.00007 -0.00011 -0.00002 -0.00001 -0.00006 -0.00004 0.00046 0.00055 0.00051 -0.00189 -0.00191 -0.00196 -0.00235 -0.00237 -0.00242 0.00162 0.00165 0.00167 0.00186 0.00189 0.00191 0.00045 0.00053 0.00051 0.00024 0.00032 0.00030 0.00041 0.00049 0.00047 -0.00074 -0.00073 -0.00080 -0.00044 -0.00043 -0.00050 -0.00073 -0.00073 -0.00080 0.00147 0.00149 0.00152 0.00155 0.00164 0.00167 -0.00007 -0.00029 0.00002 -0.00006 0.00002 0.00009 0.00002 0.00011 -0.00007 -0.00014 -0.00003 -0.00003 0.00001 0.00003 0.00004 -0.00007 0.00012 0.00003 0.00002 -0.00001 0.00015 -0.00007 0.00023 -0.00016 0.00009 0.00022 -0.00033 -0.00003 -0.00020 0.00006 0.00003 -0.00015 0.00030 0.00000 -0.00003 0.00009 -0.00005 -0.00007 0.00005 -0.00008 0.00047 -0.00024 0.00010 -0.00031 0.00003 -0.00001 0.00000 -0.00001 0.00006 0.00008 0.00015 -0.00020 -0.00003 -0.00003 0.00041 0.00110 0.00049 0.00065 0.00057 -0.00292 -0.00300 -0.00289 -0.00343 -0.00351 -0.00340 0.00118 0.00125 0.00126 0.00148 0.00154 0.00156 0.00018 0.00013 0.00004 0.00006 0.00001 -0.00008 0.00034 0.00029 0.00020 0.00050 0.00010 -0.00009 0.00075 0.00035 0.00016 0.00046 0.00006 -0.00013 0.00344 0.00415 0.00405 0.00476 0.00397 0.00468 2.62666 2.80972 2.36534 2.42715 2.42278 2.41552 2.42035 2.93104 2.93068 2.88007 2.91776 2.08479 2.08715 2.08075 2.88083 2.08530 2.09517 2.08362 2.08340 2.07547 2.02199 2.20618 2.01014 2.06686 2.21043 2.02645 2.04521 1.94791 1.90989 1.89367 1.93829 1.90995 1.86161 1.85917 1.96843 1.85161 1.93316 1.83904 2.00205 1.93026 1.96479 1.93940 1.89987 1.87212 1.85346 2.15944 1.92555 2.19798 1.92232 1.92033 1.82676 1.90827 1.94307 1.94199 0.01754 -3.10320 1.03087 -1.07400 3.12117 1.19088 -2.96805 -0.76247 -1.95473 0.16953 2.37511 -2.26155 1.87513 -0.29952 0.92702 -1.21948 2.88905 3.13272 -1.06860 1.01021 -0.99795 1.08392 -3.12045 1.02691 3.10878 -1.09559 -2.88584 1.26782 -0.80865 1.26103 -0.86849 -2.94496 -0.78959 -2.91911 1.28761 -2.80027 0.36275 -0.63306 2.52996 1.36543 -1.75474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000026 0.009644 0.002278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.556990e-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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 11 11 11 13 13 13 12 13 12 7 8 7 8 10 10 10 11 14 15 16 12 17 18 19 20 21 1.39 1.487 1.2517 1.2844 1.2821 1.2782 1.2808 1.551 1.5509 1.5241 1.544 1.1032 1.1045 1.1011 1.5244 1.1035 1.1087 1.1026 1.1025 1.0983 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 12 3 3 5 4 4 6 10 10 10 11 11 14 7 7 7 8 8 9 9 9 9 12 12 17 1 1 2 1 1 1 19 19 20 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 5 10 10 6 10 10 11 14 15 14 15 15 8 9 16 9 16 16 12 17 18 17 18 18 2 11 11 19 20 21 20 21 21 115.8429 126.4089 115.1592 118.4316 126.6432 116.0942 117.2005 111.6083 109.4401 108.496 111.0542 109.4404 106.6452 106.5225 112.7844 106.0839 110.7648 105.3729 114.7061 110.6 112.5474 111.1331 108.849 107.2827 106.1939 123.7275 110.3256 125.9357 110.1369 110.0226 104.6573 109.3472 111.3313 111.2695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 3 3 3 5 5 5 4 4 4 6 6 6 11 11 11 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 9 9 17 17 18 1 1 1 1 1 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 12 12 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 2 11 19 20 21 8 9 16 8 9 16 7 9 16 7 9 16 7 8 16 7 8 16 7 8 16 12 17 18 12 17 18 12 17 18 1 2 1 2 1 0.9815 -177.8632 59.0364 -61.5732 178.7972 68.3997 -169.8848 -43.5204 -111.801 9.9145 136.2789 -129.6454 107.3654 -17.2338 53.0295 -69.9597 165.4411 179.4811 -61.2339 57.8787 -57.1816 62.1033 -178.7841 58.8185 178.1034 -62.784 -165.3754 72.6349 -46.3267 72.2086 -49.7811 -168.7428 -45.2663 -167.256 73.7823 -160.6404 20.5463 -36.5037 144.683 78.0057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.0632999999999 AuxInfo=1/0/N:13,9,11,10,12,7,8,2,3,5,4,6,1/E:(6,7)(9,10,11,12)/CRV:5.3,8.1,9.1,10.1,11.1,12.1/rA:21OO1O1O1O1O1NNCCCC3CHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s8s9;s9;s1s2s11;s1;s9;s9;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306999 0.000000 7.168099 6.337623 0.000000 5.566402 5.853477 3.574714 0.000000 6.391909 5.025674 2.199491 4.239418 0.000000 5.431654 5.069697 3.640394 2.199776 3.124676 0.000000 6.184061 5.208301 1.237924 3.312207 1.238413 2.848051 0.000000 5.173509 5.022156 3.033808 1.238594 3.142863 1.238076 2.411949 0.000000 3.707361 2.822758 3.600556 3.444191 2.745313 2.889863 2.515633 2.500527 0.000000 4.881110 4.338805 2.337917 2.361210 2.360173 2.339874 1.506910 1.508437 1.526518 0.000000 2.342644 2.432810 4.840328 3.569246 4.244502 3.453475 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0.00575 0.00269 0.00043 -0.00010 0.00104 0.00556 -0.00411 0.00196 0.00061 0.00000 0.00004 0.00004 0.00004 -0.00041 -0.00041 0.00016 0.00018 -0.00032 0.00027 0.00233 0.00030 0.00082 -0.00203 -0.00060 0.00283 0.00075 0.00014 0.00952 -0.00317 -0.00222 -0.00014 -0.00078 0.00766 -0.01149 0.00785 0.02029 -0.02424 0.00256 0.00003 -0.00206 -0.00161 -0.00946 0.01893 0.07077 0.00060 0.03493 0.14824 0.02167 -0.02338 -0.00035 0.12976 -0.00534 0.00248 -0.00355 0.00312 0.00094 0.00166 -0.00186 -0.01386 -0.00035 0.00059 0.00075 0.07480 0.05008 -0.12088 -0.16373 -0.22392 0.20621 0.10347 0.14956 0.40247 -0.30516 1.45289 -0.11453 -0.66270 -1.15875 0.53316 -0.19998 0.03238 -0.03026 0.37629 0.04013 0.35764 0.72094 -0.37100 0.32567 0.31107 0.11110 1.11069 0.10474 -0.39984 -0.76908 0.47188 -0.18440 1.14132 0.38205 0.33484 -0.00145 -0.21849 0.54982 -0.06215 -0.11890 -0.16202 0.03512 0.15605 -0.20116 -0.07838 0.31322 0.02709 -0.06382 -0.00484 -0.04564 -0.14394 -0.00535 -0.08667 -0.07805 0.64002 -0.32378 0.43296 -1.44272 -0.21126 -0.17979 -0.58402 0.13476 0.06935 0.55827 -0.11860 0.15189 2.04647 -0.11828 -0.85025 -0.86982 0.57581 0.37043 -0.52123 -0.35098 -0.06023 0.30399 0.01485 0.03508 0.06265 0.00150 0.00010 -0.05442 -0.10887 -0.02487 -0.02716 -0.01289 -0.00325 0.00464 -0.00115 0.04993 0.00890 0.00298 -0.00178 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13232 0.85934 0.94981 0.87143 0.99534 1.20348 1.25364 0.12284 0.38739 0.45357 1.13249 0.85918 0.97679 0.84274 1.31173 1.06362 1.02033 0.42913 0.22912 0.34003 1.13269 0.85884 0.98999 0.92159 1.02291 1.21572 1.07963 0.23712 0.38865 0.31132 1.13270 0.85884 0.99030 0.92578 1.02089 1.03652 1.25733 0.33672 0.23413 0.36424 1.13270 0.85882 0.99158 0.92219 1.33292 1.00973 0.97166 0.40917 0.26878 0.24452 1.13269 0.85882 0.98977 0.92072 1.04154 1.36260 0.91406 0.34529 0.42945 0.16424 1.15956 0.83060 0.90498 0.54646 0.99626 0.99184 0.97400 0.14012 0.19293 0.13535 1.15958 0.83063 0.91044 0.52848 0.98556 1.00034 0.97458 0.29538 0.12815 0.03897 1.17420 0.81425 0.72404 0.62605 0.82003 0.90822 0.97081 0.03363 0.11928 0.22015 1.17441 0.81382 0.75870 0.58747 0.85646 0.76969 0.94450 0.03251 0.03074 0.16480 1.17417 0.81416 0.72393 0.64765 0.85390 0.91684 0.94429 0.07007 0.15560 0.20762 1.17456 0.81400 0.80590 0.20707 0.88066 0.83427 0.75512 0.04536 0.08641 0.16141 1.17427 0.81434 0.75099 0.66144 0.72595 0.96642 0.97767 0.07569 0.18569 0.19091 0.50427 0.20088 0.50822 0.23423 0.50678 0.18205 0.51058 0.21980 0.51084 0.23665 0.51398 0.24388 0.51374 0.24126 0.51509 0.24194 -4.8280 -0.4758 -2.5485 5.4800 -72.8459 -86.6664 -75.9508 2.9993 -0.1599 -3.5171 5.6418 -8.1787 2.5369 2.9993 -0.1599 -3.5171 -112.5255 5.3514 -3.5668 1.6328 -20.0617 6.7713 -0.9464 2.8420 -4.2773 4.7400 -2664.9531 -657.0099 -237.7742 -10.8978 51.5491 29.1988 -19.5029 -9.8692 5.1118 -685.9131 -567.0764 -148.2386 -21.3359 2.3180 0.6720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.0632999999999 AuxInfo=1/0/N:13,9,11,10,12,7,8,2,3,5,4,6,1/E:(6,7)(9,10,11,12)/CRV:5.3,8.1,9.1,10.1,11.1,12.1/rA:21OO1O1O1O1O1NNCCCC3CHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s8s9;s9;s1s2s11;s1;s9;s9;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330418 0.000000 7.307763 6.409663 0.000000 5.405621 5.797082 3.681065 0.000000 6.423052 5.081194 2.287440 4.553401 0.000000 5.717057 5.681582 3.384061 2.290016 3.398372 0.000000 6.256725 5.243276 1.284421 3.500564 1.278188 2.848580 0.000000 5.243309 5.231809 2.954915 1.282070 3.388008 1.280786 2.485748 0.000000 3.721267 2.868033 3.710010 3.374330 2.772646 3.062801 2.561148 2.530678 0.000000 4.925874 4.317028 2.397731 2.407923 2.434549 2.421076 1.550982 1.550888 1.524142 0.000000 2.393354 2.475938 4.927254 3.375205 4.306642 3.699522 3.932571 3.023791 1.544030 2.537774 0.000000 1.390005 1.251670 6.174066 4.887532 5.154824 5.006641 5.069774 4.494145 2.522756 3.864683 1.524449 0.000000 1.486991 2.749368 8.603842 6.890883 7.515830 7.096282 7.499202 6.685595 4.941330 6.263208 3.775086 2.438283 0.000000 4.000505 3.122406 4.018514 3.837114 2.611755 2.820993 2.779288 2.780792 1.103243 2.158571 2.196611 2.886642 5.124417 0.000000 4.010917 2.529034 3.921533 4.287866 2.751085 4.042458 2.778011 3.480471 1.104465 2.147301 2.176929 2.649835 5.019200 1.770608 0.000000 5.161388 4.639168 2.541081 2.431050 3.189952 3.265317 2.136387 2.126736 2.222210 1.101073 2.837579 4.160607 6.497003 3.113426 2.567152 0.000000 2.487726 3.268955 5.279101 3.040613 4.779679 3.314954 4.349781 2.821811 2.215515 2.928772 1.103530 2.151447 3.948175 2.515922 3.105679 3.344081 0.000000 2.775971 3.041352 4.979936 3.234146 4.791264 4.198408 4.186668 3.237179 2.201697 2.707151 1.108656 2.134776 4.127612 3.113488 2.625783 2.553885 1.768983 0.000000 2.134410 2.726164 8.775758 7.315956 7.721626 7.668221 7.701741 7.129103 5.204715 6.506685 4.115284 2.723457 1.102585 5.536647 5.072698 6.608143 4.527020 4.279498 0.000000 2.132889 2.746913 8.782244 7.328676 7.438481 7.190930 7.599903 6.949595 5.072945 6.505321 4.147187 2.739891 1.102477 5.038474 5.112025 6.893256 4.305516 4.725682 1.799047 0.000000 2.060069 3.811541 9.367545 7.288998 8.403294 7.624208 8.305578 7.225765 5.756217 6.985400 4.450699 3.312499 1.098293 5.935903 5.955282 7.185753 4.412116 4.711935 1.817399 1.816640 0.000000 1.4508084 0.3626664 0.3138229 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 3999 LenP2D= 13733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.93D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -754.565879690749 -754.623779178891 -0.057899488142 -752.203528499320 2.420250679571 -754.699985804133 -2.496457304812 -754.832774960671 -0.132789156539 -754.920304302054 -0.087529341383 -755.003302558880 -0.082998256826 -755.077951744413 -0.074649185533 -755.094475346631 -0.016523602218 -755.103703708704 -0.009228362073 -755.106465113807 -0.002761405103 -755.106556951307 -0.000091837500 -755.106564520078 -0.000007568770 -755.106634190973 -0.000069670896 -755.106622036193 0.000012154781 -755.106635129333 -0.000013093140 -755.106635762502 -0.000000633169 -755.106636078575 -0.000000316074 -755.106636085593 -0.000000007017 -755.106636089119 -0.000000003527 -755.106636092180 -0.000000003060 -755.106636092252 -0.000000000072 -755.106636092267 -0.000000000015 -755.106636092 23 7.530959689835e+02 -3.433460583720e+03 1.094483731261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89949039e+00 -1.87185149e-01 -1.00264592e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006144475 -0.017145126 -0.007637511 -0.010559089 0.036295205 0.015915320 0.050288768 -0.011641939 -0.038455507 0.007850944 -0.046368999 -0.036771502 -0.010021027 0.037072919 0.042980340 -0.001994580 0.008208047 0.061333250 -0.022326013 -0.009295639 -0.001605084 -0.002404003 0.019301796 -0.013703562 -0.005174503 0.003489139 0.007644851 -0.024207375 0.006641227 -0.011989965 0.008092775 0.001303338 -0.003446174 0.024196198 -0.022914118 -0.012750682 -0.025306882 0.002890591 0.003472699 0.005450442 0.000883709 0.002427822 0.001915178 0.003444890 -0.002940104 0.003799153 -0.003390280 -0.002162140 -0.000072787 -0.008072324 -0.000053982 -0.002562701 -0.006995072 -0.005207386 -0.002082547 0.007199748 -0.000045381 -0.001674846 0.004867888 0.005418939 0.000648416 -0.005774999 -0.002424238 0.061333250 0.018414574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -755.111593322327 -755.123962960446 -0.012369638119 -755.123750139603 0.000212820844 -755.123845496602 -0.000095356999 -755.124024368991 -0.000178872390 -755.124076458042 -0.000052089050 -755.124111268795 -0.000034810753 -755.124146048979 -0.000034780184 -755.124146005494 0.000000043485 -755.124146049327 -0.000000043833 -755.124146080261 -0.000000030934 -755.124146145111 -0.000000064850 -755.124146145970 -0.000000000859 -755.124146146374 -0.000000000403 -755.124146146449 -0.000000000075 -755.124146146456 -0.000000000006 -755.124146146 16 7.520885293633e+02 -3.399910042370e+03 1.078559028263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.844800 -18.844459 -18.842968 -18.839556 -18.831075 -18.785516 -14.247462 -14.244997 -10.054696 -10.046187 -9.968010 -9.955417 -9.952788 -1.158397 -1.146180 -1.032794 -1.002586 -0.998953 -0.955205 -0.831065 -0.749935 -0.685899 -0.670231 -0.629029 -0.562019 -0.533378 -0.531458 -0.521846 -0.504727 -0.481915 -0.475823 -0.474515 -0.468126 -0.452466 -0.435709 -0.423138 -0.415975 -0.384771 -0.378500 -0.372479 -0.343178 -0.326184 -0.309514 -0.306033 -0.297262 -0.286278 -0.280712 -0.277098 -0.275082 -0.253456 -0.167433 -0.162756 -0.069902 0.001838 0.009487 0.028184 0.063739 0.067115 0.084501 0.088503 0.097235 0.113052 0.126427 0.129052 0.139701 0.153474 0.155254 0.171442 0.188640 0.194054 0.206083 0.209321 0.225074 0.237565 0.242128 0.261079 0.269996 0.279134 0.296352 0.301483 0.311604 0.343275 0.365764 0.376013 0.404971 0.418537 0.442157 0.459791 0.470449 0.484613 0.496251 0.520994 0.533840 0.558690 0.573640 0.576616 0.596445 0.624888 0.635505 0.659169 0.670153 0.683293 0.697719 0.724750 0.730853 0.744263 0.758540 0.796282 0.802801 0.816851 0.828604 0.845053 0.861904 0.890774 0.956904 0.967313 0.996754 1.012621 1.027810 1.059897 1.083454 1.097727 1.151224 1.164582 1.231574 1.312462 1.426890 1.520393 1.614319 1.616022 1.666794 1.696834 1.731875 22.350360 22.455745 22.487093 22.573584 22.619069 31.196805 31.243596 41.393870 41.429435 41.476074 41.492803 41.516588 41.520120 29.116631 29.116400 29.116336 29.116543 29.115956 29.117083 22.047897 22.047599 15.957342 15.956192 15.958469 15.956257 15.955683 2.475301 2.570706 2.493849 2.830966 2.833494 2.822963 1.741813 1.609981 1.679592 2.445493 1.718163 2.109838 2.001792 2.064546 1.943108 1.930985 1.735591 2.413793 2.480466 1.557096 1.524053 1.849158 1.298026 1.773650 1.518401 1.378903 1.401536 1.412328 2.190028 2.481254 2.489091 2.371811 2.428025 2.303768 2.566219 2.589792 2.430300 2.836261 2.833270 2.272166 2.839134 3.059672 2.244238 1.459422 1.404821 1.389021 2.441771 1.574848 2.038326 2.153579 2.127961 2.211390 1.617007 1.223946 1.772787 1.844286 2.407935 2.217220 1.214637 2.236652 1.770871 1.726949 1.667227 1.995752 1.982127 2.671462 2.085277 1.786812 1.582225 2.223753 1.945811 2.050511 2.147232 2.057755 2.280125 2.418549 3.394448 2.265044 2.415648 2.228028 2.283887 2.472762 2.390547 2.240563 2.417031 2.579152 2.495755 2.398667 2.430472 2.496988 2.350080 2.478261 2.311312 2.365707 2.630377 2.676781 2.636938 2.756252 2.813164 2.819181 2.773743 2.892027 3.013504 2.665069 2.769062 2.554140 2.829630 2.858541 2.720477 3.411309 2.944552 3.067139 3.153098 3.264798 4.728092 4.997914 5.050164 5.309347 5.353252 5.294193 57.409166 57.408459 57.391132 57.399111 57.377298 80.076086 80.070695 105.853298 105.846488 105.849971 105.839788 105.840643 105.839654 7.520885293633D+02 PT2931.400S Wed May 3 07:22:05 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 O O O O O O N N C C C C C H H H H H H H H -0.229156 -0.205165 -0.158438 -0.157451 -0.142067 -0.159171 0.127903 0.147885 -0.410664 -0.133110 -0.508242 0.235227 -0.523370 0.294857 0.257558 0.311169 0.269619 0.252506 0.242137 0.244999 0.242973 0.00000 -18.78552 -14.24746 -14.24500 -10.05470 -10.04619 -9.96801 -9.95542 -9.95279 -1.15840 -1.14618 -1.03279 -1.00259 -0.99895 -0.95520 -0.83107 -0.74994 -0.68590 -0.67023 -0.62903 -0.56202 -0.53338 -0.53146 -0.52185 -0.50473 -0.48191 -0.47582 -0.47451 -0.46813 -0.45247 -0.43571 -0.42314 -0.41598 -0.38477 -0.37850 -0.37248 -0.34318 -0.32618 -0.30951 -0.30603 -0.29726 -0.28628 -0.28071 -0.27710 -0.27508 -0.25346 -0.16743 -0.16276 -0.06990 0.00184 0.00949 0.02818 0.06374 0.06711 0.08450 0.08850 0.09723 0.11305 0.12643 0.12905 0.13970 0.15347 0.15525 0.17144 0.18864 0.19405 0.20608 0.20932 0.22507 0.23756 0.24213 0.26108 0.27000 0.27913 0.29635 0.30148 0.31160 0.34327 0.36576 0.37601 0.40497 0.41854 0.44216 0.45979 0.47045 0.48461 0.49625 0.52099 0.53384 0.55869 0.57364 0.57662 0.59645 0.62489 0.63551 0.65917 0.67015 0.68329 0.69772 0.72475 0.73085 0.74426 0.75854 0.79628 0.80280 0.81685 0.82860 0.84505 0.86190 0.89077 0.95690 0.96731 0.99675 1.01262 1.02781 1.05990 1.08345 1.09773 1.15122 1.16458 1.23157 1.31246 1.42689 1.52039 1.61432 1.61602 1.66679 1.69683 1.73187 22.35036 22.45575 22.48709 22.57358 22.61907 31.19680 31.24360 41.39387 41.42943 41.47607 41.49280 41.51659 41.52012 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84480 -18.84446 -18.84297 -18.83956 -18.83107 -18.78552 -14.24746 -14.24500 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13242 0.85926 0.95442 0.88971 0.97793 1.18196 1.25174 0.15633 0.38709 0.46858 1.13255 0.85914 0.97800 0.85647 1.30213 1.05651 1.01495 0.43914 0.21692 0.37693 1.13280 0.85876 0.99666 0.93424 0.98619 1.22103 1.06784 0.23231 0.39775 0.33960 1.13280 0.85878 0.99587 0.93774 1.03440 1.07760 1.16371 0.35723 0.27473 0.33739 1.13279 0.85876 0.99763 0.93259 1.33725 0.97697 0.96247 0.41944 0.25935 0.27566 1.13280 0.85875 0.99681 0.93210 1.01939 1.37054 0.88609 0.34348 0.44600 0.18315 1.15971 0.83054 0.90419 0.60114 0.97314 0.96803 0.95589 0.12680 0.17521 0.18212 1.15973 0.83057 0.91042 0.57739 0.96228 0.98432 0.94883 0.29351 0.13881 0.04009 1.17422 0.81425 0.72490 0.63311 0.81823 0.91973 0.95265 0.03443 0.13710 0.19491 1.17455 0.81381 0.76076 0.59159 0.84457 0.72717 0.94961 0.03001 0.02347 0.17562 1.17421 0.81419 0.72264 0.66973 0.84173 0.91392 0.93941 0.06679 0.15529 0.20585 1.17466 0.81398 0.80712 0.24002 0.86921 0.84001 0.72056 0.04005 0.06238 0.17994 1.17437 0.81432 0.75250 0.67675 0.69323 0.95566 0.97919 0.07707 0.17996 0.19837 0.50495 0.21763 0.50154 0.22098 0.50468 0.18980 0.50623 0.21973 0.50457 0.24081 0.50949 0.24526 0.50950 0.24319 0.51231 0.24716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O N N C C C C C H H H H H H H H -0.259430 -0.232742 -0.167177 -0.170235 -0.152918 -0.169122 0.123234 0.154051 -0.403525 -0.091169 -0.503766 0.252063 -0.501438 0.277416 0.277478 0.305521 0.274042 0.254619 0.245253 0.247315 0.240531 0.00000 -1.93427267e+00 -1.77291981e-01 -7.00196230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9164 -0.4506 -1.7797 5.2480 -73.4748 -88.6995 -74.3273 3.5150 -2.5898 -1.6532 5.3591 -9.8657 4.5066 3.5150 -2.5898 -1.6532 -125.6664 0.2044 5.1933 3.4380 -19.5649 7.8533 -1.7548 4.5180 2.1113 -1.9402 -2736.1125 -733.7542 -209.0459 -8.1035 -6.2360 34.0288 -21.4751 -29.4830 0.4641 -718.2023 -567.0347 -156.2578 -3.0991 -17.9058 2.2692 0 -755.1241461 8.492E-9 3.875E-5 3.9843523,-7.3348699,3.3505176,2.6133355,-1.9254622,-1.2290997 C01 [X(C5H8N2O6)] -1.9342727 -0.177292 -0.7001962 @ -0.000041661 0.000061773 -0.000013768 -0.000011028 0.000017618 -0.000016184 0.000029655 0.000030826 -0.000003329 -0.000015314 -0.000098051 -0.000062060 -0.000006354 0.000014212 -0.000022312 -0.000044127 0.000042947 -0.000044848 0.000022434 -0.000039962 0.000068494 0.000059557 0.000091541 -0.000016565 -0.000021844 0.000044934 0.000021054 -0.000085134 -0.000030486 0.000091179 0.000049243 -0.000006647 0.000024237 0.000000228 -0.000041358 0.000059100 0.000089220 -0.000082539 -0.000009205 0.000016526 -0.000025705 -0.000008345 0.000002876 -0.000008948 -0.000013965 -0.000000945 -0.000000503 0.000003816 -0.000019550 -0.000011169 -0.000018269 0.000004918 0.000009866 -0.000037363 -0.000017027 0.000016192 0.000006994 -0.000004891 0.000011417 -0.000005825 -0.000006781 0.000004042 -0.000002836 184.0632999999999 AuxInfo=1/0/N:13,9,11,10,12,7,8,2,3,5,4,6,1/E:(6,7)(9,10,11,12)/CRV:5.3,8.1,9.1,10.1,11.1,12.1/rA:21OO1O1O1O1O1NNCCCC3CHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s8s9;s9;s1s2s11;s1;s9;s9;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000029332 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H8N2O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.0632999999999 0 1 AuxInfo=1/0/N:13,9,11,10,12,7,8,2,3,5,4,6,1/E:(6,7)(9,10,11,12)/CRV:5.3,8.1,9.1,10.1,11.1,12.1/rA:21OO1O1O1O1O1NNCCCC3CHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s8s9;s9;s1s2s11;s1;s9;s9;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11337.inp" -scrdir="/scratch/" chk=000029332-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 000029332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 (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| 0.000105 0.000039 0.048503 0.014207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.330623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.1382858860 146 344 146 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 184.0632999999999 AuxInfo=1/0/N:13,9,11,10,12,7,8,2,3,5,4,6,1/E:(6,7)(9,10,11,12)/CRV:5.3,8.1,9.1,10.1,11.1,12.1/rA:21OO1O1O1O1O1NNCCCC3CHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s8s9;s9;s1s2s11;s1;s9;s9;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330418 0.000000 7.307763 6.409663 0.000000 5.405622 5.797082 3.681065 0.000000 6.423052 5.081194 2.287440 4.553402 0.000000 5.717057 5.681582 3.384061 2.290016 3.398372 0.000000 6.256725 5.243276 1.284421 3.500564 1.278188 2.848580 0.000000 5.243308 5.231809 2.954916 1.282070 3.388009 1.280786 2.485749 0.000000 3.721266 2.868033 3.710011 3.374330 2.772647 3.062801 2.561149 2.530678 0.000000 4.925874 4.317027 2.397731 2.407924 2.434549 2.421077 1.550982 1.550889 1.524142 0.000000 2.393353 2.475938 4.927255 3.375205 4.306643 3.699523 3.932572 3.023792 1.544030 2.537774 0.000000 1.390005 1.251670 6.174067 4.887533 5.154825 5.006642 5.069775 4.494146 2.522756 3.864683 1.524449 0.000000 1.486992 2.749369 8.603842 6.890884 7.515831 7.096283 7.499202 6.685596 4.941330 6.263208 3.775085 2.438283 0.000000 4.000504 3.122406 4.018514 3.837115 2.611755 2.820992 2.779289 2.780792 1.103243 2.158571 2.196611 2.886643 5.124417 0.000000 4.010917 2.529034 3.921533 4.287866 2.751085 4.042458 2.778011 3.480471 1.104465 2.147300 2.176930 2.649835 5.019200 1.770608 0.000000 5.161388 4.639168 2.541081 2.431050 3.189952 3.265317 2.136388 2.126737 2.222211 1.101074 2.837579 4.160608 6.497004 3.113427 2.567152 0.000000 2.487726 3.268955 5.279101 3.040613 4.779679 3.314953 4.349781 2.821810 2.215514 2.928772 1.103530 2.151448 3.948176 2.515922 3.105678 3.344080 0.000000 2.775971 3.041352 4.979937 3.234146 4.791265 4.198409 4.186669 3.237179 2.201697 2.707151 1.108656 2.134776 4.127612 3.113488 2.625783 2.553886 1.768982 0.000000 2.134410 2.726164 8.775759 7.315956 7.721626 7.668221 7.701742 7.129103 5.204715 6.506685 4.115284 2.723456 1.102585 5.536647 5.072699 6.608143 4.527020 4.279498 0.000000 2.132889 2.746913 8.782244 7.328677 7.438481 7.190930 7.599903 6.949595 5.072944 6.505321 4.147187 2.739891 1.102477 5.038474 5.112025 6.893256 4.305516 4.725682 1.799047 0.000000 2.060070 3.811541 9.367545 7.288998 8.403295 7.624208 8.305578 7.225765 5.756216 6.985400 4.450699 3.312498 1.098293 5.935902 5.955283 7.185753 4.412116 4.711935 1.817399 1.816640 0.000000 C5H8N2O6 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 0 184.0632999999999 AuxInfo=1/0/N:13,9,11,10,12,7,8,2,3,5,4,6,1/E:(6,7)(9,10,11,12)/CRV:5.3,8.1,9.1,10.1,11.1,12.1/rA:21OO1O1O1O1O1NNCCCC3CHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s8s9;s9;s1s2s11;s1;s9;s9;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4508082 0.3626664 0.3138228 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= 4465 NPrTT= 23302 LenC2= 3999 LenP2D= 13733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.93D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -754.555642246355 -754.604408227452 -0.048765981097 -751.971467867972 2.632940359480 -754.661163408272 -2.689695540300 -755.042344904528 -0.381181496256 -754.585007516525 0.457337388003 -755.000275216753 -0.415267700228 -754.925681854044 0.074593362709 -755.115898102841 -0.190216248797 -755.122295160919 -0.006397058079 -755.123768835504 -0.001473674585 -755.124090473058 -0.000321637554 -755.124120792431 -0.000030319373 -755.124132345741 -0.000011553309 -755.124108713983 0.000023631757 -755.124133379735 -0.000024665751 -755.124134598442 -0.000001218708 -755.124135266558 -0.000000668116 -755.124135259914 0.000000006644 -755.124135274542 -0.000000014627 -755.124135280844 -0.000000006303 -755.124135280993 -0.000000000148 -755.124135281011 -0.000000000018 -755.124135281007 0.000000000004 -755.124135281 24 7.520885592952e+02 -3.399910008001e+03 1.078559027539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177132. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.27D-15 1.52D-09 XBig12= 2.09D+02 5.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.27D-15 1.52D-09 XBig12= 3.45D+02 5.19D+00. 63 vectors produced by pass 2 Test12= 7.27D-15 1.52D-09 XBig12= 7.32D-01 1.07D-01. 63 vectors produced by pass 3 Test12= 7.27D-15 1.52D-09 XBig12= 6.61D-04 2.80D-03. 52 vectors produced by pass 4 Test12= 7.27D-15 1.52D-09 XBig12= 1.41D-07 3.45D-05. 7 vectors produced by pass 5 Test12= 7.27D-15 1.52D-09 XBig12= 1.20D-11 4.23D-07. 3 vectors produced by pass 6 Test12= 7.27D-15 1.52D-09 XBig12= 4.52D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 314 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.395 1.880 91.742 4.008 -8.979 73.722 165.396 -10.858 214.994 18.913 -66.604 199.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT710.100S Wed May 3 07:25:20 2017 -18.84480 -18.84446 -18.84297 -18.83956 -18.83107 -18.78551 -14.24746 -14.24500 -10.05469 -10.04619 -9.96801 -9.95542 -9.95279 -1.15840 -1.14618 -1.03279 -1.00259 -0.99895 -0.95520 -0.83106 -0.74993 -0.68590 -0.67023 -0.62903 -0.56202 -0.53338 -0.53146 -0.52185 -0.50473 -0.48191 -0.47582 -0.47451 -0.46813 -0.45247 -0.43571 -0.42314 -0.41597 -0.38477 -0.37850 -0.37248 -0.34318 -0.32618 -0.30951 -0.30603 -0.29726 -0.28628 -0.28071 -0.27710 -0.27508 -0.25345 -0.16743 -0.16276 -0.06990 0.00184 0.00949 0.02818 0.06374 0.06712 0.08450 0.08850 0.09724 0.11305 0.12643 0.12905 0.13970 0.15347 0.15525 0.17144 0.18864 0.19406 0.20608 0.20933 0.22507 0.23756 0.24212 0.26108 0.27000 0.27913 0.29635 0.30148 0.31160 0.34329 0.36576 0.37602 0.40498 0.41855 0.44216 0.45979 0.47045 0.48462 0.49625 0.52099 0.53384 0.55869 0.57364 0.57662 0.59645 0.62489 0.63551 0.65917 0.67015 0.68329 0.69772 0.72475 0.73085 0.74427 0.75854 0.79629 0.80281 0.81685 0.82860 0.84505 0.86190 0.89077 0.95690 0.96731 0.99675 1.01262 1.02781 1.05989 1.08345 1.09773 1.15122 1.16458 1.23158 1.31246 1.42689 1.52039 1.61432 1.61603 1.66680 1.69683 1.73187 22.35036 22.45575 22.48709 22.57358 22.61907 31.19680 31.24360 41.39387 41.42944 41.47608 41.49280 41.51659 41.52012 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 O O O O O O N N C C C C C H H H H H H H H -0.259444 -0.232765 -0.167175 -0.170240 -0.152914 -0.169115 0.123242 0.154055 -0.403491 -0.091220 -0.503761 0.252114 -0.501444 0.277406 0.277474 0.305533 0.274034 0.254612 0.245252 0.247315 0.240534 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 O O O N N C C C C C -0.259444 -0.232765 -0.167175 -0.170240 -0.152914 -0.169115 0.123242 0.154055 0.151389 0.214313 0.024884 0.252114 0.231657 0.00000 1.94414231e+00 1.94642152e-01 -6.67529807e-01 1.08395327e+02 1.87984413e+00 9.17424614e+01 4.00800694e+00 -8.97949528e+00 7.37224887e+01 -7.2672 -0.0012 -0.0011 -0.0008 1.0313 6.4900 19.9495 23.7449 28.2506 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 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