Gaussian 09 GINC-KIMIK2078 CBGUSER 000261820 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:14,12,10,11,7,8,6,9,13,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1OO1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s4s6;s7;s8;s10s11;s2s3s5;s2;s7;s8;s10;s11;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12688.inp" -scrdir="/scratch/" chk=000261820.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261820 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 14 14 14 9 13 14 13 5 9 20 13 21 7 8 9 10 15 11 16 12 17 12 18 19 22 23 24 1.2133 1.3749 1.4564 1.209 1.4047 1.4258 1.0283 1.4385 1.0403 1.4012 1.4016 1.492 1.3978 1.0913 1.3972 1.0912 1.3989 1.0896 1.3995 1.0896 1.0902 1.0941 1.0961 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 5 5 9 4 4 13 7 7 8 6 6 10 6 6 11 1 1 4 7 7 12 8 8 12 10 10 11 2 2 3 2 2 2 22 22 23 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 9 20 20 13 21 21 8 9 9 10 15 15 11 16 16 4 6 6 12 17 17 12 18 18 11 19 19 3 5 5 22 23 24 23 24 24 115.7106 120.8771 112.5591 121.4726 115.3479 111.7217 114.7856 120.6709 119.062 120.2398 119.4833 120.0656 120.4499 119.4581 120.4674 120.0686 119.982 126.538 113.2968 120.073 119.8539 120.0724 120.0985 119.8613 120.04 120.2132 119.9073 119.8791 125.1924 107.6781 126.8532 108.8343 102.1054 110.2386 112.0926 111.165 112.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 14 14 13 13 13 9 9 20 20 5 5 20 20 4 4 21 21 8 8 9 9 7 7 9 9 7 7 8 8 6 6 15 15 6 6 16 16 7 7 17 17 8 8 18 18 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 14 14 14 5 5 5 5 9 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 5 22 23 24 13 21 13 21 1 6 1 6 2 3 2 3 10 15 10 15 11 16 11 16 1 4 1 4 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 19 -5.6993 168.5989 -73.1148 168.2273 49.0491 -82.4266 51.0506 72.682 -153.8408 -12.6985 171.9037 -165.5861 19.0162 157.7904 -28.0332 25.737 -160.0867 0.6498 -178.9653 178.7532 -0.8619 -0.3954 178.7174 -178.4764 0.6364 -58.1942 116.8434 119.9175 -65.0449 -0.4142 179.8748 179.1993 -0.5116 -0.0949 179.7492 -179.2113 0.6328 -0.0701 -179.8512 179.6402 -0.1409 0.327 -179.8918 -179.5168 0.2644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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= 5460 NPrTT= 28290 LenC2= 4882 LenP2D= 16525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.02D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00105 0.00435 0.00597 0.00830 0.01513 0.01725 0.01966 0.02078 0.02099 0.02102 0.02107 0.02113 0.02130 0.02185 0.02315 0.02437 0.04719 0.06516 0.10179 0.10582 0.11992 0.13721 0.15390 0.15889 0.15955 0.16004 0.16020 0.16050 0.16400 0.16454 0.19426 0.21098 0.22017 0.22039 0.22784 0.23626 0.23953 0.24367 0.25522 0.27637 0.30713 0.31185 0.34120 0.34184 0.34441 0.34617 0.34715 0.34801 0.34858 0.34876 0.35164 0.38988 0.41494 0.41859 0.42088 0.43011 0.43543 0.45056 0.45856 0.46061 0.46982 0.48503 0.49684 0.81308 0.88536 RFO step: Lambda=-1.33313401D-07. 1 2 3 0.00223455 0.00000400 0.00000000 0.00000243 0.00000095 0.00000095 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 D44 D45 2.41720 2.63466 2.79686 2.38971 2.64450 2.61319 1.93262 2.59281 1.93620 2.68063 2.68492 2.82831 2.66435 2.06881 2.66625 2.07256 2.67342 2.06980 2.67366 2.06978 2.07023 2.08409 2.07641 2.08413 2.00053 2.05621 1.99022 2.23559 2.06537 2.00075 2.21701 2.08245 2.04058 2.16008 2.10092 2.06008 2.12218 2.09796 2.11830 2.06663 2.07938 2.16059 2.04319 2.09654 2.09137 2.09528 2.09769 2.09023 2.09524 2.09074 2.09776 2.09466 2.20271 1.92001 2.16047 1.92665 1.82423 1.92629 1.93860 1.90860 1.93847 0.00286 -3.13986 -1.05580 -3.14158 1.05617 3.13105 -0.00104 0.03710 -3.09499 -0.01327 3.13491 3.07303 -0.06197 -3.14153 -0.00102 -0.01076 3.12975 0.01148 -3.12619 3.14143 0.00376 -0.01125 3.10357 -3.14035 -0.02554 -0.17395 2.96072 2.95543 -0.19309 -0.00321 3.13927 3.13433 -0.00638 0.00275 3.13726 -3.11284 0.02166 -0.00540 -3.14073 3.13531 -0.00002 0.00562 3.14096 -3.12887 0.00648 -0.00017 0.00000 -0.00003 0.00016 -0.00004 0.00004 0.00001 -0.00005 -0.00004 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00006 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00013 -0.00001 -0.00009 0.00006 -0.00002 0.00009 0.00000 0.00006 0.00005 0.00002 -0.00006 -0.00007 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00009 0.00006 -0.00016 -0.00004 -0.00001 0.00007 0.00000 -0.00007 0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00008 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00014 0.00012 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00094 -0.00085 0.00067 0.00066 0.00063 0.00119 -0.00036 0.00105 -0.00051 0.00015 -0.00013 0.00033 0.00005 -0.00099 -0.00089 0.00078 0.00088 0.00011 0.00010 0.00022 0.00021 -0.00006 0.00004 -0.00018 -0.00008 0.00034 0.00063 0.00046 0.00075 -0.00008 -0.00012 -0.00007 -0.00011 -0.00002 -0.00004 -0.00011 -0.00013 0.00000 -0.00001 0.00004 0.00003 0.00005 0.00006 0.00007 0.00008 -0.00008 -0.00002 -0.00004 0.00017 -0.00015 0.00001 0.00002 -0.00025 -0.00008 0.00005 0.00000 0.00003 -0.00006 0.00001 0.00001 0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00005 -0.00035 0.00031 -0.00018 0.00005 0.00014 -0.00003 -0.00007 0.00010 0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00003 0.00011 -0.00007 -0.00005 0.00000 0.00004 -0.00004 -0.00001 -0.00005 0.00006 0.00001 -0.00004 0.00003 -0.00009 0.00013 -0.00005 0.00005 0.00003 0.00027 -0.00020 -0.00015 0.00002 -0.00113 -0.00104 -0.00355 -0.00336 -0.00353 -0.00063 -0.00024 -0.00087 -0.00047 -0.00047 -0.00057 -0.00022 -0.00032 -0.00039 -0.00031 -0.00084 -0.00076 -0.00018 -0.00002 -0.00010 0.00006 0.00021 -0.00002 0.00012 -0.00011 0.00205 0.00216 0.00214 0.00225 0.00012 0.00020 -0.00005 0.00003 -0.00018 -0.00019 0.00005 0.00004 -0.00008 0.00000 -0.00016 -0.00008 0.00011 0.00003 0.00012 0.00004 -0.00021 -0.00003 -0.00013 0.00023 -0.00017 0.00010 0.00001 -0.00019 -0.00004 0.00008 -0.00005 -0.00004 -0.00010 -0.00001 0.00004 0.00000 0.00005 0.00000 -0.00009 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00014 -0.00028 0.00016 -0.00023 0.00003 0.00021 -0.00003 -0.00014 0.00017 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00006 0.00002 -0.00008 0.00001 0.00003 -0.00004 0.00000 -0.00008 0.00008 0.00000 -0.00001 0.00001 -0.00023 0.00026 -0.00003 0.00006 0.00001 0.00028 -0.00018 -0.00019 0.00004 -0.00207 -0.00189 -0.00289 -0.00270 -0.00291 0.00057 -0.00060 0.00018 -0.00098 -0.00032 -0.00070 0.00011 -0.00026 -0.00138 -0.00120 -0.00006 0.00012 -0.00008 0.00008 0.00012 0.00028 0.00016 0.00002 -0.00005 -0.00019 0.00240 0.00279 0.00260 0.00300 0.00004 0.00008 -0.00012 -0.00009 -0.00020 -0.00023 -0.00006 -0.00009 -0.00008 -0.00001 -0.00012 -0.00005 0.00016 0.00009 0.00019 0.00012 2.41699 2.63464 2.79673 2.38994 2.64433 2.61329 1.93263 2.59263 1.93616 2.68071 2.68487 2.82827 2.66425 2.06880 2.66629 2.07257 2.67347 2.06980 2.67356 2.06977 2.07022 2.08412 2.07640 2.08411 2.00051 2.05635 1.98994 2.23575 2.06515 2.00078 2.21722 2.08243 2.04044 2.16026 2.10092 2.06005 2.12220 2.09797 2.11829 2.06662 2.07944 2.16061 2.04312 2.09655 2.09140 2.09524 2.09769 2.09015 2.09532 2.09074 2.09775 2.09468 2.20248 1.92027 2.16043 1.92671 1.82424 1.92657 1.93841 1.90841 1.93851 0.00079 3.14144 -1.05868 3.13890 1.05326 3.13162 -0.00164 0.03728 -3.09597 -0.01359 3.13422 3.07314 -0.06224 3.14028 -0.00223 -0.01081 3.12987 0.01141 -3.12611 3.14155 0.00403 -0.01109 3.10359 -3.14041 -0.02573 -0.17155 2.96351 2.95804 -0.19009 -0.00317 3.13934 3.13421 -0.00647 0.00256 3.13703 -3.11291 0.02156 -0.00547 -3.14074 3.13520 -0.00007 0.00577 3.14105 -3.12868 0.00660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000028 0.009530 0.002234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.045058e-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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 14 14 14 9 13 14 13 5 9 20 13 21 7 8 9 10 15 11 16 12 17 12 18 19 22 23 24 1.2791 1.3942 1.48 1.2646 1.3994 1.3828 1.0227 1.3721 1.0246 1.4185 1.4208 1.4967 1.4099 1.0948 1.4109 1.0968 1.4147 1.0953 1.4148 1.0953 1.0955 1.1029 1.0988 1.1029 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 5 5 9 4 4 13 7 7 8 6 6 10 6 6 11 1 1 4 7 7 12 8 8 12 10 10 11 2 2 3 2 2 2 22 22 23 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 9 20 20 13 21 21 8 9 9 10 15 15 11 16 16 4 6 6 12 17 17 12 18 18 11 19 19 3 5 5 22 23 24 23 24 24 114.622 117.8121 114.0311 128.0901 118.3372 114.6346 127.0256 119.3159 116.9168 123.7637 120.3737 118.034 121.5919 120.2041 121.3697 118.409 119.1397 123.7928 117.0663 120.1228 119.8264 120.0507 120.189 119.7613 120.0484 119.7905 120.1931 120.0154 126.206 110.0085 123.7855 110.3889 104.5205 110.3682 111.0735 109.3547 111.0661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 14 14 13 13 13 9 9 20 20 5 5 20 20 4 4 21 21 8 8 9 9 7 7 9 9 7 7 8 8 6 6 15 15 6 6 16 16 7 7 17 17 8 8 18 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 13 13 14 14 14 5 5 5 5 9 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 5 22 23 24 13 21 13 21 1 6 1 6 2 3 2 3 10 15 10 15 11 16 11 16 1 4 1 4 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 0.1637 180.0995 -60.4928 180.001 60.5139 179.396 -0.0597 2.1256 -177.33 -0.7604 179.6173 176.0715 -3.5508 180.0036 -0.0587 -0.6162 179.3215 0.658 -179.1177 179.991 0.2152 -0.6446 177.8212 -179.9291 -1.4633 -9.9664 169.6366 169.3339 -11.063 -0.1837 179.8667 179.5839 -0.3657 0.1578 179.7515 -178.3529 1.2408 -0.3092 -179.9506 179.6403 -0.0011 0.3218 179.9638 -179.2708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 AuxInfo=1/0/N:14,12,10,11,7,8,6,9,13,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1OO1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s4s6;s7;s8;s10s11;s2s3s5;s2;s7;s8;s10;s11;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.041341 0.000000 3.938890 2.295249 0.000000 2.287785 3.527863 2.832745 0.000000 2.768603 2.271744 2.370003 1.404742 0.000000 2.419370 5.579564 4.495782 2.437547 3.754042 0.000000 3.093926 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-0.06651 0.11205 -0.04241 0.02138 0.23017 0.32342 -0.13559 -0.00076 0.01825 -0.11044 -0.12964 -0.00625 0.00937 -0.00155 -0.00059 0.00168 -0.01224 -0.01089 0.04956 -0.00653 -0.01070 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13244 0.85923 0.97302 0.83678 1.25271 1.04656 1.11183 0.39115 0.27835 0.31507 1.13232 0.85939 0.94820 0.86882 1.00398 1.19061 1.25275 0.17686 0.40209 0.43762 1.13245 0.85924 0.97333 0.82765 1.25085 1.06337 1.10113 0.42497 0.22179 0.37740 1.15927 0.83108 0.83460 0.72058 0.87953 1.09685 1.08786 0.14322 0.33681 0.28332 1.15934 0.83098 0.84183 0.75115 0.85680 0.99509 1.18848 0.09231 0.16102 0.43187 1.17430 0.81392 0.75645 0.40705 0.90557 0.92638 0.80043 -0.11355 -0.20560 0.21310 1.17437 0.81401 0.75496 0.54697 0.91828 0.94787 0.75647 0.04053 0.20802 0.23006 1.17436 0.81403 0.75301 0.54623 0.94489 0.91941 0.76378 0.16623 0.08309 0.23774 1.17450 0.81389 0.79520 0.25825 0.90729 0.81511 0.78874 0.12895 0.13368 0.09024 1.17439 0.81413 0.75747 0.50446 0.93655 0.92736 0.75656 0.09073 0.01912 0.23643 1.17439 0.81413 0.75729 0.50250 0.91908 0.94377 0.75751 -0.04497 0.15621 0.23519 1.17440 0.81415 0.75809 0.51520 0.94342 0.91966 0.75284 0.12367 -0.00355 0.23023 1.17450 0.81430 0.80645 0.13470 0.83066 0.86666 0.78818 0.06376 0.08506 0.14669 1.17434 0.81432 0.75432 0.66641 0.78948 0.91281 0.94288 0.10996 0.15320 0.18116 0.51540 0.22738 0.51562 0.21706 0.51801 0.24483 0.51798 0.24463 0.51797 0.24517 0.48801 0.17323 0.48027 0.18455 0.51505 0.24763 0.51445 0.24899 0.51163 0.23966 0.5026 1.0662 1.3803 1.8151 -56.7070 -80.7354 -85.0984 1.2939 2.5118 -3.3021 17.4732 -6.5552 -10.9181 1.2939 2.5118 -3.3021 -27.6178 -10.8216 -9.3955 28.4654 3.2017 -19.8354 -6.3720 2.4764 4.0580 -2.9739 -3404.4251 -538.0718 -226.0363 -92.2616 126.5236 -7.7082 -6.5302 51.9725 23.4993 -775.4306 -788.9910 -135.9834 -1.7262 1.1213 -26.3049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:14,12,10,11,7,8,6,9,13,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1OO1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s4s6;s7;s8;s10s11;s2s3s5;s2;s7;s8;s10;s11;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722909 0.000000 4.830078 2.371887 0.000000 2.295875 3.574562 2.745472 0.000000 2.661403 2.266143 2.326246 1.399411 0.000000 2.450675 5.993932 5.042093 2.456781 3.740110 0.000000 2.864510 7.123104 6.394296 3.720564 4.862251 1.418531 0.000000 3.738919 6.434807 4.977682 2.925223 4.321273 1.420799 2.450413 0.000000 1.279128 4.644995 4.125681 1.382839 2.382516 1.496679 2.484854 2.573398 0.000000 4.272343 8.410232 7.449920 4.903347 6.146829 2.454107 1.409912 2.827218 3.794417 0.000000 4.901276 7.837007 6.278016 4.331792 5.729326 2.454862 2.825241 1.410919 3.852959 2.447874 0.000000 5.118770 8.725995 7.403830 5.151997 6.513658 2.837160 2.447711 2.449506 4.332050 1.414714 1.414839 0.000000 4.032770 1.394204 1.264582 2.379845 1.372058 4.836378 6.072878 5.125035 3.629881 7.281062 6.512844 7.472654 0.000000 6.175237 1.480036 2.776901 4.794657 3.618500 7.250965 8.456516 7.510196 5.988652 9.692041 8.879888 9.883501 2.419446 0.000000 2.491827 7.103204 6.736216 4.000078 4.906613 2.161137 1.094767 3.431126 2.636450 2.191704 3.919656 3.450143 6.217363 8.511416 0.000000 4.103458 5.889388 4.169674 2.651211 3.976992 2.200880 3.455085 1.096754 2.840392 3.923358 2.160088 3.431669 4.523853 6.820870 4.348397 0.000000 4.918372 9.293725 8.467272 5.859241 7.033560 3.444666 2.173401 3.922506 4.657994 1.095292 3.441351 2.180133 8.225673 10.618738 2.528262 5.018584 0.000000 5.868238 8.356856 6.567250 4.995847 6.377095 3.445636 3.920491 2.173596 4.742610 3.441285 1.095281 2.180212 6.989011 9.272323 5.014845 2.476523 4.347866 0.000000 6.189670 9.796631 8.394330 6.226280 7.596988 3.932678 3.440858 3.441265 5.427402 2.181847 2.180054 1.095519 8.524795 10.927013 4.360135 4.330752 2.514153 2.511303 0.000000 3.262217 3.847482 2.336193 1.022697 2.042034 2.746724 4.133546 2.694781 2.168645 5.121966 4.052348 5.092851 2.482583 4.833896 4.626382 2.085090 6.154472 4.522573 6.110741 0.000000 2.237919 2.514712 3.277402 2.050235 1.024591 3.977553 4.872102 4.831425 2.488848 6.241856 6.210615 6.814291 2.150673 3.988432 4.689049 4.677325 7.020781 6.971478 7.909709 2.916968 0.000000 6.550624 2.131693 2.759924 5.005496 3.971172 7.426196 8.651356 7.594764 6.252641 9.834594 8.920895 9.957775 2.713491 1.102852 8.763670 6.874273 10.776486 9.258274 10.974820 4.905818 4.458018 0.000000 6.701166 2.052640 3.841846 5.609304 4.318740 8.042450 9.172562 8.421982 6.695889 10.461828 9.811736 10.751970 3.300443 1.098790 9.119515 7.792956 11.342397 10.259077 11.813895 5.775714 4.464093 1.815231 0.000000 6.559253 2.131451 2.761858 5.004408 3.969920 7.425700 8.700283 7.535998 6.254743 9.878987 8.872444 9.959362 2.713341 1.102875 8.846988 6.750165 10.848054 9.173658 10.977012 4.918056 4.459758 1.799673 1.815170 0.000000 2.1663759 0.2662129 0.2379394 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= 156 156 156 156 156 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 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= 5460 NPrTT= 28290 LenC2= 4797 LenP2D= 16170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.02D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.967842525974 -682.803975413241 0.163867112734 -683.187634498550 -0.383659085309 -683.240251065657 -0.052616567108 -683.259378509157 -0.019127443500 -683.262151046892 -0.002772537734 -683.262297457843 -0.000146410951 -683.262317980880 -0.000020523037 -683.262321874074 -0.000003893194 -683.262412410703 -0.000090536629 -683.262412335323 0.000000075380 -683.262412562067 -0.000000226744 -683.262412598336 -0.000000036270 -683.262412612061 -0.000000013725 -683.262412613197 -0.000000001136 -683.262412613242 -0.000000000045 -683.262412613256 -0.000000000013 -683.262412613254 0.000000000001 -683.262412613 18 6.807409665689e+02 -3.276206623559e+03 1.072804363724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97757427e-01 4.19475095e-01 5.43064341e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.021474599 -0.051753108 -0.046364061 0.001152226 -0.015434293 0.004584327 0.017580000 0.059638519 -0.013878795 0.009248911 0.016409912 0.002802094 -0.007369560 -0.007927998 -0.018587412 -0.008613266 -0.003592205 0.000205430 0.001266954 -0.009024500 -0.000601755 -0.006613099 0.006337905 0.001412284 0.006754632 0.044373370 0.051019860 0.007374561 -0.007569474 0.001188712 0.002505697 0.010622906 -0.001600761 0.010421093 0.005479997 -0.000272846 -0.001796365 -0.059505140 0.025133702 -0.004080565 -0.006568110 -0.003311227 -0.001114299 -0.002347356 0.000097576 -0.003220554 0.001563686 -0.000546548 0.003158378 -0.002280704 0.000599694 0.000644585 0.003788448 -0.000766314 0.003479329 0.001445046 -0.000100737 0.004810497 -0.006891120 -0.000733837 -0.002050482 0.010739806 0.003853268 -0.004863762 0.005228656 0.001527096 -0.005999548 0.003559703 -0.002370482 -0.001200763 0.003706053 -0.003289268 0.059638519 0.016804330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.281908857146 -683.281975629597 -0.000066772451 -683.281974712110 0.000000917487 -683.281975991279 -0.000001279169 -683.282063292858 -0.000087301579 -683.282063407014 -0.000000114155 -683.282063400010 0.000000007004 -683.282063462047 -0.000000062037 -683.282063467105 -0.000000005058 -683.282063467524 -0.000000000419 -683.282063467570 -0.000000000046 -683.282063467583 -0.000000000013 -683.282063468 12 6.801354084375e+02 -3.238434602971e+03 1.054163237836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 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 -18.814752 -18.760339 -18.745180 -14.080896 -14.078705 -10.059974 -10.016388 -9.957642 -9.935658 -9.928827 -9.923275 -9.922973 -9.920021 -9.918006 -1.028093 -0.980983 -0.942218 -0.915958 -0.801234 -0.784972 -0.704343 -0.690756 -0.664431 -0.607420 -0.596932 -0.564823 -0.546129 -0.501158 -0.498771 -0.481090 -0.442630 -0.441537 -0.417972 -0.410328 -0.407359 -0.398452 -0.388240 -0.385639 -0.370457 -0.363482 -0.335806 -0.326721 -0.319199 -0.314529 -0.294188 -0.261019 -0.249047 -0.243627 -0.239150 -0.221534 -0.199566 -0.084182 -0.052281 -0.018268 0.008407 0.022457 0.043646 0.079953 0.092669 0.096854 0.102724 0.104864 0.121837 0.130988 0.145314 0.152718 0.161373 0.168956 0.177390 0.192120 0.199589 0.200269 0.218840 0.225944 0.242298 0.251093 0.253172 0.253965 0.270571 0.281251 0.284744 0.294619 0.303639 0.313291 0.323344 0.339042 0.350432 0.357084 0.365895 0.369514 0.378928 0.382629 0.391821 0.397709 0.404686 0.417000 0.420293 0.445258 0.461187 0.470560 0.494042 0.510452 0.516656 0.528144 0.552452 0.577417 0.585894 0.600898 0.613068 0.637060 0.652821 0.681428 0.691374 0.701651 0.720495 0.751671 0.768810 0.784967 0.805392 0.829235 0.841768 0.861463 0.878509 0.885122 0.909907 0.919569 0.957335 0.977282 1.013813 1.031276 1.037904 1.044954 1.074485 1.099293 1.118901 1.145683 1.191728 1.249680 1.268785 1.293250 1.332781 1.460662 1.478928 1.629754 1.684215 1.695706 22.264574 22.339997 22.482597 22.496681 22.539549 22.575898 22.649002 22.665030 22.760681 31.410238 31.483911 41.497646 41.515047 41.552397 29.116539 29.118092 29.118001 22.044936 22.045251 15.959227 15.956708 15.958719 15.954063 15.954900 15.955944 15.956071 15.955783 15.954565 2.328501 2.263970 2.715019 2.594150 1.820738 1.801635 1.663085 1.619788 1.735651 1.685029 1.669500 1.503449 1.679381 1.502842 1.668561 1.535768 1.369875 1.448013 1.469627 1.877617 1.282106 1.506475 1.199790 1.770797 1.319856 2.205812 1.142498 1.489915 2.129984 1.427205 1.842767 2.305357 2.380175 1.206260 1.355308 2.394301 2.108098 1.723341 1.391180 2.324771 2.055525 2.353457 1.551097 1.795159 1.412977 1.770563 1.336250 2.149846 1.245824 1.318886 2.058822 1.500140 1.456522 1.116632 1.557034 1.849292 1.035434 1.370884 1.133238 1.488549 1.839152 1.325025 1.377702 1.327471 1.517810 1.806818 1.646911 2.289793 1.285346 1.606288 1.426017 1.670721 1.751629 1.880163 1.468303 1.643325 2.111414 1.595476 2.459652 1.937963 2.336332 1.603344 2.367195 2.246341 2.436451 1.588904 1.946083 3.304497 2.564475 2.194513 2.031577 2.123178 2.090512 2.306728 3.192642 2.524155 2.227848 2.436041 2.659001 2.713804 2.424897 2.723318 2.641814 2.666342 2.695014 2.741734 2.972667 2.859175 2.678414 2.831937 2.860268 2.781669 2.876384 2.906481 2.837442 2.741826 2.515710 2.896250 2.744035 2.862046 2.614420 2.861175 2.715939 2.845318 2.783501 2.810046 3.537967 3.380523 3.379213 5.076594 5.297283 5.142855 57.411680 57.396176 57.408205 57.391199 57.405989 57.401814 57.390370 57.396285 57.380989 80.094619 80.051294 105.846460 105.846976 105.844132 6.801354084375D+02 PT3968.600S Thu Mar 8 07:33:41 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13252 0.85920 0.96989 0.87065 1.29720 1.02504 1.05335 0.47595 0.23286 0.40119 1.13237 0.85935 0.94988 0.88277 0.95817 1.16937 1.29685 0.15519 0.39678 0.48352 1.13253 0.85921 0.97240 0.85603 1.27658 1.01828 1.08655 0.46530 0.23072 0.41765 1.15913 0.83112 0.82782 0.72363 0.88235 1.00732 1.21134 0.10487 0.15015 0.46160 1.15906 0.83125 0.82774 0.68789 0.87804 1.01217 1.22885 0.07253 0.14467 0.45545 1.17435 0.81393 0.75385 0.45949 0.89593 0.91767 0.79507 -0.07241 -0.23574 0.22186 1.17440 0.81403 0.75560 0.56669 0.91176 0.95714 0.73655 0.02486 0.18765 0.21774 1.17438 0.81405 0.75132 0.55846 0.93161 0.91444 0.76584 0.13333 0.05267 0.24326 1.17448 0.81405 0.78888 0.22139 0.89395 0.85042 0.76356 0.05367 0.05380 0.17579 1.17442 0.81415 0.75646 0.52543 0.93250 0.92027 0.75267 0.08224 0.01857 0.24194 1.17441 0.81414 0.75587 0.52347 0.90857 0.93934 0.75704 -0.02365 0.14923 0.23729 1.17444 0.81416 0.75917 0.52436 0.93684 0.91436 0.74438 0.12920 -0.00492 0.23363 1.17445 0.81447 0.79989 0.11291 0.82948 0.85591 0.80557 0.05042 0.08103 0.16331 1.17437 0.81434 0.75215 0.67255 0.73836 0.90660 0.98213 0.09654 0.15427 0.20206 0.50925 0.21329 0.51806 0.27046 0.51513 0.25067 0.51531 0.25203 0.51515 0.25035 0.47927 0.16925 0.46821 0.16155 0.51028 0.24636 0.51287 0.25082 0.51030 0.24649 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 N N C C C C C C C C C H H H H H H H H H H -0.317853 -0.284256 -0.315239 -0.359333 -0.297648 0.275995 -0.346414 -0.339362 0.210015 -0.218654 -0.235712 -0.225623 0.312557 -0.493380 0.277463 0.211478 0.234191 0.232664 0.234499 0.351477 0.370242 0.243368 0.236313 0.243214 0.00000 4.79715075e-02 7.22026010e-01 5.65075071e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1219 1.8352 0.1436 1.8449 -54.3526 -85.9725 -84.5239 4.4349 1.2329 -1.6890 20.5970 -11.0228 -9.5742 4.4349 1.2329 -1.6890 -46.4718 7.7937 -5.6455 30.9619 -1.5231 3.0710 -9.9228 -2.5819 -2.1801 -2.5974 -3723.3012 -660.6598 -98.9199 -43.8489 2.0641 36.7897 -4.0827 -37.6233 7.2570 -909.6443 -878.5585 -129.5586 -13.0043 -7.2444 -19.2175 0 -683.2820635 8.684E-9 4.999E-5 15.3133896,-8.195182,-7.1182077,3.2972284,0.9166571,-1.2557412 C01 [X(C9H10N2O3)] 0.0479715 0.722026 0.0565075 @ 0.000030268 0.000161410 0.000028114 -0.000043185 0.000030607 -0.000035922 0.000004311 0.000156046 0.000002893 -0.000007421 0.000017981 -0.000018007 -0.000004452 0.000013447 0.000004530 -0.000042860 0.000048114 -0.000029455 0.000046669 -0.000009543 0.000010980 -0.000001077 0.000000845 0.000027121 0.000007467 -0.000219033 -0.000006195 -0.000032451 -0.000034607 0.000000144 0.000050552 -0.000014844 -0.000001415 -0.000024785 0.000044058 -0.000004187 0.000046462 -0.000213343 0.000017809 0.000059346 -0.000046949 -0.000008234 0.000002114 0.000001548 -0.000003462 -0.000014554 -0.000012132 -0.000013211 0.000005732 0.000007317 -0.000002990 -0.000009391 0.000000705 -0.000011137 0.000000608 -0.000001377 -0.000000565 -0.000040241 0.000004578 0.000007916 -0.000008526 0.000038124 0.000011878 -0.000014429 0.000011399 0.000003405 0.000005237 0.000003884 0.000008966 -0.000015393 0.000011767 0.000011024 184.10789999999997 AuxInfo=1/0/N:14,12,10,11,7,8,6,9,13,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1OO1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s4s6;s7;s8;s10s11;s2s3s5;s2;s7;s8;s10;s11;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000261820 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:14,12,10,11,7,8,6,9,13,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1OO1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s4s6;s7;s8;s10s11;s2s3s5;s2;s7;s8;s10;s11;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15670.inp" -scrdir="/scratch/" chk=000261820-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261820 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000050 0.016615 0.004372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.469654e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.8538592776 160 376 160 51 51 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 0 184.10789999999997 AuxInfo=1/0/N:14,12,10,11,7,8,6,9,13,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1OO1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s4s6;s7;s8;s10s11;s2s3s5;s2;s7;s8;s10;s11;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722909 0.000000 4.830078 2.371887 0.000000 2.295875 3.574562 2.745472 0.000000 2.661403 2.266143 2.326246 1.399411 0.000000 2.450676 5.993933 5.042093 2.456782 3.740111 0.000000 2.864510 7.123104 6.394297 3.720564 4.862251 1.418531 0.000000 3.738920 6.434807 4.977683 2.925224 4.321273 1.420798 2.450413 0.000000 1.279128 4.644995 4.125682 1.382839 2.382516 1.496679 2.484854 2.573398 0.000000 4.272343 8.410232 7.449921 4.903347 6.146829 2.454106 1.409913 2.827218 3.794417 0.000000 4.901277 7.837008 6.278017 4.331793 5.729327 2.454862 2.825242 1.410919 3.852959 2.447874 0.000000 5.118770 8.725996 7.403831 5.151997 6.513658 2.837159 2.447712 2.449505 4.332050 1.414714 1.414839 0.000000 4.032771 1.394205 1.264582 2.379845 1.372059 4.836378 6.072879 5.125035 3.629882 7.281062 6.512845 7.472654 0.000000 6.175237 1.480035 2.776901 4.794657 3.618500 7.250966 8.456516 7.510196 5.988652 9.692041 8.879889 9.883501 2.419446 0.000000 2.491828 7.103204 6.736217 4.000079 4.906613 2.161137 1.094766 3.431127 2.636451 2.191704 3.919656 3.450143 6.217364 8.511417 0.000000 4.103458 5.889388 4.169674 2.651212 3.976992 2.200880 3.455085 1.096754 2.840393 3.923359 2.160088 3.431669 4.523853 6.820871 4.348398 0.000000 4.918372 9.293725 8.467272 5.859241 7.033560 3.444666 2.173401 3.922505 4.657993 1.095292 3.441352 2.180133 8.225673 10.618738 2.528261 5.018585 0.000000 5.868238 8.356856 6.567251 4.995847 6.377095 3.445636 3.920491 2.173596 4.742610 3.441284 1.095280 2.180211 6.989011 9.272324 5.014845 2.476523 4.347865 0.000000 6.189671 9.796631 8.394331 6.226280 7.596988 3.932678 3.440858 3.441265 5.427402 2.181847 2.180054 1.095519 8.524795 10.927014 4.360135 4.330752 2.514153 2.511303 0.000000 3.262217 3.847482 2.336193 1.022698 2.042034 2.746724 4.133547 2.694781 2.168646 5.121967 4.052349 5.092851 2.482583 4.833896 4.626383 2.085090 6.154472 4.522573 6.110742 0.000000 2.237918 2.514713 3.277403 2.050234 1.024591 3.977553 4.872102 4.831425 2.488848 6.241855 6.210615 6.814290 2.150674 3.988433 4.689048 4.677325 7.020780 6.971477 7.909709 2.916968 0.000000 6.550625 2.131693 2.759923 5.005496 3.971172 7.426197 8.651356 7.594765 6.252641 9.834594 8.920895 9.957775 2.713491 1.102852 8.763671 6.874273 10.776486 9.258274 10.974820 4.905818 4.458019 0.000000 6.701166 2.052639 3.841845 5.609303 4.318739 8.042450 9.172561 8.421982 6.695889 10.461827 9.811736 10.751969 3.300443 1.098789 9.119515 7.792955 11.342397 10.259077 11.813895 5.775713 4.464093 1.815231 0.000000 6.559253 2.131451 2.761858 5.004408 3.969921 7.425700 8.700283 7.535997 6.254743 9.878987 8.872444 9.959361 2.713340 1.102875 8.846989 6.750165 10.848053 9.173658 10.977012 4.918056 4.459758 1.799673 1.815171 0.000000 C9H10N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:14,12,10,11,7,8,6,9,13,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1OO1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s4s6;s7;s8;s10s11;s2s3s5;s2;s7;s8;s10;s11;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1663755 0.2662128 0.2379394 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= 5460 NPrTT= 28290 LenC2= 4797 LenP2D= 16170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.02D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.963684202262 -682.651564115033 0.312120087229 -683.201478238923 -0.549914123890 -683.263755574267 -0.062277335344 -683.277345472693 -0.013589898427 -683.281699957592 -0.004354484899 -683.281960770798 -0.000260813206 -683.281977828933 -0.000017058135 -683.281982074992 -0.000004246059 -683.282061967828 -0.000079892836 -683.282061351581 0.000000616248 -683.282062203236 -0.000000851655 -683.282062198706 0.000000004530 -683.282062235025 -0.000000036318 -683.282062236542 -0.000000001517 -683.282062236698 -0.000000000156 -683.282062236697 0.000000000001 -683.282062236709 -0.000000000012 -683.282062237 18 6.801354093379e+02 -3.238434538437e+03 1.054163207585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047464. 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= 12880 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= 7.41D-15 1.33D-09 XBig12= 4.17D+02 1.20D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.32D+02 2.92D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 5.34D-01 8.12D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 4.17D-04 2.42D-03. 55 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 6.09D-08 2.95D-05. 12 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 9.15D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.30D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.853 -2.085 124.216 -2.490 1.869 54.459 334.036 -12.682 290.937 -6.694 2.749 79.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT798.300S Thu Mar 8 07:37:09 2018 -18.81475 -18.76034 -18.74518 -14.08090 -14.07870 -10.05997 -10.01639 -9.95764 -9.93566 -9.92883 -9.92327 -9.92297 -9.92002 -9.91801 -1.02809 -0.98098 -0.94222 -0.91596 -0.80123 -0.78497 -0.70434 -0.69076 -0.66443 -0.60742 -0.59693 -0.56482 -0.54613 -0.50116 -0.49877 -0.48109 -0.44263 -0.44154 -0.41797 -0.41033 -0.40736 -0.39845 -0.38824 -0.38564 -0.37046 -0.36348 -0.33581 -0.32672 -0.31920 -0.31453 -0.29419 -0.26102 -0.24905 -0.24363 -0.23915 -0.22153 -0.19957 -0.08418 -0.05228 -0.01827 0.00841 0.02246 0.04365 0.07995 0.09267 0.09685 0.10272 0.10486 0.12184 0.13099 0.14531 0.15272 0.16137 0.16895 0.17739 0.19212 0.19959 0.20027 0.21884 0.22594 0.24230 0.25109 0.25317 0.25396 0.27057 0.28125 0.28474 0.29462 0.30364 0.31329 0.32334 0.33904 0.35043 0.35708 0.36590 0.36951 0.37893 0.38263 0.39182 0.39771 0.40468 0.41700 0.42029 0.44525 0.46119 0.47056 0.49404 0.51045 0.51665 0.52815 0.55245 0.57742 0.58589 0.60090 0.61307 0.63707 0.65283 0.68143 0.69137 0.70165 0.72050 0.75167 0.76881 0.78497 0.80539 0.82923 0.84177 0.86146 0.87851 0.88512 0.90991 0.91957 0.95733 0.97728 1.01382 1.03127 1.03790 1.04496 1.07448 1.09930 1.11890 1.14568 1.19173 1.24968 1.26878 1.29325 1.33278 1.46066 1.47893 1.62975 1.68422 1.69571 22.26457 22.34000 22.48260 22.49668 22.53955 22.57590 22.64900 22.66503 22.76068 31.41024 31.48391 41.49765 41.51505 41.55240 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 N N C C C C C C C C C H H H H H H H H H H -0.317841 -0.284260 -0.315234 -0.359343 -0.297646 0.275979 -0.346392 -0.339364 0.210007 -0.218654 -0.235720 -0.225619 0.312554 -0.493375 0.277461 0.211475 0.234192 0.232671 0.234499 0.351476 0.370241 0.243367 0.236312 0.243213 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N C C C C C C C C C -0.317841 -0.284260 -0.315234 -0.007866 0.072595 0.275979 -0.068930 -0.127889 0.210007 0.015538 -0.003050 0.008880 0.312554 0.229517 0.00000 -5.24146121e-02 -7.20604422e-01 6.94149377e-02 2.12852898e+02 -2.08525937e+00 1.24215779e+02 -2.48974218e+00 1.86859410e+00 5.44585951e+01 -10.3456 -6.9923 0.0006 0.0007 0.0009 1.9430 16.5496 44.4289 54.1904 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 16.4302 44.4222 54.1647 62.4713 86.0937 129.0024 160.9038 177.1313 240.8050 262.8267 273.1576 324.9475 397.0744 419.8634 452.1090 520.3495 542.9314 599.0736 613.8417 636.5805 668.9865 675.3280 690.9971 697.5148 788.1348 825.3387 850.6505 931.2200 934.1663 984.6636 989.4747 1007.9016 1014.3939 1024.6334 1073.2220 1092.9332 1119.2553 1152.9937 1174.2228 1191.1091 1201.3416 1213.5740 1281.6578 1325.2357 1385.9763 1393.8468 1433.2668 1441.4882 1452.6221 1468.5689 1484.2922 1542.3609 1546.4833 1596.9403 1611.8486 1644.2215 3005.1733 3107.1303 3122.3408 3134.3745 3147.6639 3150.4535 3160.6802 3171.6329 3518.8976 3542.2615 4.1894 3.6703 1.2555 5.1738 6.1891 3.5385 5.1730 5.1622 7.2260 5.3012 6.0895 6.9292 2.7203 5.6595 3.8869 1.3094 4.1923 1.1584 6.4117 6.8385 7.1804 6.1969 3.5911 1.6508 2.2033 7.4388 1.2574 5.1649 1.5624 1.3939 5.9247 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