Gaussian 09 GINC-KIMIK2063 CBGUSER 000269248 EM64L-G09RevD.01 28-Feb-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 210.12529999999992 0 1 AuxInfo=1/0/N:11,12,13,14,15,7,9,16,8,10,5,4,6,1,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1/rA:25O1O1O1NN2NCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s5s7;s8;s1s4s7;s7;s9;s9;s12;s13;s6s14s15;s7;s11;s11;s11;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1669.inp" -scrdir="/scratch/" chk=000269248.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 000269248 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 6 7 7 7 7 8 9 9 11 11 11 12 12 13 13 14 14 15 15 10 6 6 5 10 21 8 16 8 10 11 17 9 12 13 18 19 20 14 22 15 23 16 24 16 25 1.1999 1.2203 1.2198 1.3733 1.4389 1.0161 1.3244 1.48 1.5318 1.5427 1.5178 1.1177 1.4639 1.4078 1.408 1.099 1.0981 1.1005 1.3932 1.0903 1.3934 1.094 1.4035 1.0963 1.4032 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 10 4 2 2 3 8 8 8 10 10 11 5 5 7 8 8 12 1 1 4 7 7 7 18 18 19 9 9 14 9 9 15 12 12 16 13 13 16 6 6 14 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 21 21 8 3 16 16 10 11 17 11 17 17 7 9 9 12 13 13 4 7 7 18 19 20 19 20 20 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 113.3043 118.8643 127.8238 109.2056 124.9038 117.505 117.5911 101.408 113.5607 110.6094 111.0807 108.8239 110.9179 111.9628 123.7509 124.2863 120.1452 119.9515 119.9033 123.7671 132.111 104.1166 112.1431 111.4519 111.1199 107.0479 107.1769 107.6517 120.1645 120.3723 119.4614 120.2414 119.849 119.9086 119.2989 120.9564 119.7446 119.2144 120.9351 119.8505 119.3626 119.4608 121.1764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 10 21 5 5 21 21 4 4 2 2 3 3 10 10 11 11 17 17 8 8 11 11 17 17 8 8 8 10 10 10 17 17 17 5 5 7 7 8 8 13 13 8 8 12 12 9 9 22 22 9 9 23 23 12 12 24 24 13 13 25 25 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 10 10 10 10 8 8 16 16 16 16 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 8 1 7 1 7 7 9 14 15 14 15 5 9 5 9 5 9 1 4 1 4 1 4 18 19 20 18 19 20 18 19 20 12 13 12 13 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 6 15 6 15 6 14 6 14 -0.5193 -179.5985 179.7967 0.5391 -1.2242 179.5181 0.258 -179.8031 0.1098 -179.9908 -179.9704 -0.0711 0.0666 -179.8718 119.2951 -60.6433 -115.2457 64.8159 -179.5097 -0.3416 59.5057 -121.3262 -62.8836 116.2846 -52.8553 67.1431 -172.7881 60.6827 -179.3189 -59.2501 -178.1498 -58.1514 61.9174 154.7644 -25.2099 -25.3043 154.7214 179.8162 -0.675 -0.2095 179.2993 -179.8237 0.5454 0.2019 -179.429 -0.0306 179.8927 -179.5438 0.3795 0.0455 -179.9437 179.6763 -0.313 -179.8189 0.2836 0.2569 -179.6407 179.8116 -0.2909 -0.199 179.6985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5829 LenP2D= 19895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.41D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00499 0.00541 0.00633 0.00918 0.01234 0.01300 0.01638 0.01854 0.01967 0.02020 0.02062 0.02088 0.02108 0.02117 0.02125 0.02175 0.03346 0.04619 0.05179 0.05618 0.05851 0.07090 0.09686 0.13154 0.15580 0.15775 0.16000 0.16000 0.16001 0.16014 0.16045 0.16173 0.20142 0.21973 0.22286 0.22677 0.23624 0.24081 0.24982 0.25000 0.25001 0.25519 0.26579 0.27864 0.28925 0.30130 0.31557 0.32147 0.33605 0.33768 0.33915 0.34066 0.34092 0.34358 0.34828 0.35563 0.36696 0.41055 0.41712 0.44684 0.44787 0.44976 0.45527 0.46377 0.47282 0.57377 0.72905 0.95346 1.02765 RFO step: Lambda=-1.14583685D-06. 1 2 3 0.00175798 0.00000273 0.00000000 0.00001011 0.00000999 0.00000999 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.36951 2.44303 2.44215 2.65244 2.65928 1.92620 2.53043 2.79814 2.88140 2.92470 2.93605 2.09205 2.77013 2.69269 2.69752 2.08532 2.08359 2.08514 2.65641 2.06814 2.64968 2.06683 2.66751 2.06536 2.67448 2.06539 2.00388 2.07283 2.20632 1.86678 2.16454 2.05988 2.05877 1.77712 2.01324 1.94584 1.92010 1.89622 1.90526 1.96110 2.10616 2.21593 2.10608 2.10124 2.07580 2.20765 2.26036 1.81479 1.93508 1.94477 1.90354 1.88719 1.89083 1.90138 2.10903 2.09594 2.07805 2.10810 2.07114 2.10394 2.07277 2.12762 2.08279 2.07407 2.12639 2.08272 2.07709 2.07951 2.12658 0.00663 3.13051 3.13709 -0.03238 0.01479 3.12850 0.02392 -3.11436 0.00244 -3.14105 -3.13828 0.00141 -0.04160 3.09642 2.03678 -1.10838 -2.06070 1.07732 -3.12933 0.04131 1.01052 -2.10203 -1.07421 2.09643 -0.91115 1.19177 -2.99176 1.08629 -3.09398 -0.99432 -3.11768 -1.01476 1.08490 2.94543 -0.18416 -0.19233 2.96128 -3.13175 -0.00983 -0.00200 3.11992 3.13346 -0.00956 0.00367 -3.13935 -0.00232 3.13605 -3.12443 0.01393 -0.00097 3.13833 -3.14110 -0.00181 -3.13838 0.00516 0.00635 -3.13328 3.14002 -0.00353 0.00066 3.14030 -0.00011 0.00005 0.00005 0.00001 0.00002 0.00001 -0.00007 -0.00014 -0.00002 -0.00006 0.00011 -0.00006 -0.00009 0.00006 0.00005 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00005 -0.00004 -0.00001 -0.00004 0.00015 -0.00008 -0.00007 0.00004 -0.00015 0.00011 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00006 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00012 0.00010 0.00002 -0.00002 0.00004 0.00000 -0.00016 -0.00007 0.00004 0.00004 -0.00004 -0.00004 0.00014 0.00005 0.00006 -0.00004 0.00005 -0.00005 -0.00011 -0.00007 0.00006 0.00010 0.00004 0.00008 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00006 0.00009 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 0.00021 -0.00059 -0.00010 0.00022 -0.00103 -0.00015 -0.00015 0.00004 0.00015 -0.00001 -0.00021 -0.00005 -0.00013 -0.00019 -0.00009 -0.00009 -0.00008 -0.00019 -0.00003 -0.00004 -0.00002 0.00005 -0.00001 0.00004 -0.00027 0.00023 -0.00017 -0.00008 0.00006 0.00004 -0.00003 -0.00004 0.00022 -0.00074 0.00059 0.00002 0.00005 -0.00017 0.00015 -0.00019 0.00016 0.00003 0.00010 -0.00017 0.00023 0.00021 -0.00001 -0.00028 -0.00003 0.00001 0.00010 0.00001 -0.00005 0.00005 -0.00004 -0.00004 0.00007 0.00006 0.00006 -0.00011 0.00009 0.00004 -0.00013 0.00007 0.00008 -0.00015 0.00191 0.00161 0.00015 -0.00037 0.00048 -0.00004 -0.00265 -0.00148 0.00001 0.00000 -0.00013 -0.00014 0.00238 0.00114 0.00144 0.00020 0.00162 0.00038 -0.00164 -0.00110 -0.00121 -0.00067 -0.00116 -0.00063 0.00052 0.00062 0.00056 -0.00005 0.00004 -0.00002 0.00024 0.00034 0.00028 0.00199 0.00160 0.00333 0.00294 -0.00027 0.00024 0.00011 0.00062 0.00024 0.00055 -0.00014 0.00017 -0.00004 0.00040 -0.00054 -0.00010 0.00008 0.00036 -0.00023 0.00005 -0.00003 -0.00002 -0.00046 -0.00045 0.00001 -0.00001 -0.00027 -0.00028 -0.00042 -0.00032 -0.00032 -0.00017 0.00075 0.00014 -0.00037 0.00026 0.00026 0.00010 0.00039 -0.00051 -0.00019 0.00035 0.00015 0.00024 0.00028 0.00016 0.00002 0.00009 0.00007 0.00003 0.00018 0.00010 0.00017 0.00009 0.00006 -0.00013 0.00004 0.00010 0.00044 -0.00024 -0.00020 0.00010 -0.00157 0.00122 -0.00046 0.00047 0.00028 0.00008 0.00031 -0.00040 0.00028 -0.00014 -0.00015 0.00011 0.00022 -0.00034 -0.00027 0.00021 0.00021 -0.00005 0.00010 -0.00020 -0.00001 0.00027 -0.00027 0.00005 0.00016 -0.00021 0.00023 -0.00029 0.00006 0.00019 -0.00020 0.00001 0.00017 0.00014 -0.00031 0.00245 0.00107 -0.00115 -0.00174 0.00035 -0.00024 -0.00205 0.00186 0.00025 -0.00001 0.00008 -0.00018 0.00101 -0.00320 -0.00026 -0.00447 -0.00010 -0.00431 -0.00019 0.00042 0.00180 0.00242 0.00144 0.00205 0.00173 0.00162 0.00164 0.00058 0.00047 0.00049 0.00106 0.00095 0.00097 -0.00385 -0.00194 0.00068 0.00259 0.00107 0.00037 -0.00081 -0.00151 -0.00082 -0.00145 0.00105 0.00042 0.00020 -0.00046 0.00089 0.00023 -0.00067 -0.00076 -0.00003 -0.00011 -0.00007 0.00019 0.00057 0.00083 0.00031 0.00005 0.00039 0.00013 -0.00030 -0.00019 -0.00019 0.00004 0.00017 0.00004 -0.00016 -0.00077 0.00010 -0.00004 0.00043 -0.00036 -0.00019 0.00014 0.00010 0.00011 0.00008 0.00007 -0.00008 0.00001 -0.00012 0.00000 0.00014 0.00008 0.00022 0.00008 0.00010 -0.00040 0.00027 -0.00007 0.00036 -0.00020 -0.00016 0.00008 -0.00161 0.00144 -0.00120 0.00106 0.00031 0.00011 0.00013 -0.00027 0.00009 0.00002 -0.00012 0.00014 -0.00002 -0.00015 -0.00007 0.00020 -0.00007 -0.00009 0.00012 -0.00010 -0.00001 0.00022 -0.00022 0.00001 0.00012 -0.00013 0.00029 -0.00023 -0.00005 0.00028 -0.00016 -0.00013 0.00024 0.00022 -0.00045 0.00436 0.00268 -0.00100 -0.00211 0.00083 -0.00028 -0.00470 0.00037 0.00026 -0.00001 -0.00005 -0.00032 0.00339 -0.00206 0.00118 -0.00427 0.00152 -0.00393 -0.00183 -0.00068 0.00059 0.00174 0.00028 0.00143 0.00225 0.00223 0.00219 0.00054 0.00052 0.00048 0.00130 0.00129 0.00125 -0.00186 -0.00034 0.00400 0.00552 0.00080 0.00061 -0.00069 -0.00089 -0.00058 -0.00091 0.00091 0.00059 0.00016 -0.00006 0.00035 0.00013 -0.00059 -0.00039 -0.00026 -0.00006 -0.00010 0.00017 0.00011 0.00039 0.00032 0.00004 0.00012 -0.00015 2.36921 2.44283 2.44196 2.65248 2.65945 1.92624 2.53027 2.79737 2.88150 2.92466 2.93647 2.09169 2.76993 2.69283 2.69762 2.08543 2.08368 2.08522 2.65634 2.06815 2.64956 2.06683 2.66765 2.06544 2.67470 2.06547 2.00398 2.07243 2.20659 1.86670 2.16490 2.05968 2.05860 1.77719 2.01162 1.94728 1.91890 1.89729 1.90556 1.96121 2.10629 2.21565 2.10617 2.10126 2.07568 2.20779 2.26034 1.81464 1.93502 1.94497 1.90347 1.88711 1.89095 1.90128 2.10902 2.09616 2.07783 2.10811 2.07127 2.10380 2.07306 2.12739 2.08274 2.07435 2.12623 2.08260 2.07732 2.07973 2.12613 0.01099 3.13320 3.13609 -0.03449 0.01562 3.12823 0.01922 -3.11399 0.00270 -3.14106 -3.13833 0.00110 -0.03821 3.09437 2.03796 -1.11265 -2.05918 1.07339 -3.13116 0.04063 1.01111 -2.10028 -1.07394 2.09786 -0.90890 1.19400 -2.98956 1.08683 -3.09346 -0.99384 -3.11637 -1.01347 1.08615 2.94357 -0.18450 -0.18833 2.96680 -3.13095 -0.00922 -0.00269 3.11903 3.13288 -0.01047 0.00458 -3.13876 -0.00216 3.13599 -3.12408 0.01406 -0.00156 3.13793 -3.14136 -0.00187 -3.13849 0.00534 0.00646 -3.13290 3.14033 -0.00349 0.00079 3.14015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000050 0.006762 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.635532e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 6 7 7 7 7 8 9 9 11 11 11 12 12 13 13 14 14 15 15 10 6 6 5 10 21 8 16 8 10 11 17 9 12 13 18 19 20 14 22 15 23 16 24 16 25 1.2539 1.2928 1.2923 1.4036 1.4072 1.0193 1.339 1.4807 1.5248 1.5477 1.5537 1.1071 1.4659 1.4249 1.4275 1.1035 1.1026 1.1034 1.4057 1.0944 1.4021 1.0937 1.4116 1.0929 1.4153 1.093 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 10 4 2 2 3 8 8 8 10 10 11 5 5 7 8 8 12 1 1 4 7 7 7 18 18 19 9 9 14 9 9 15 12 12 16 13 13 16 6 6 14 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 21 21 8 3 16 16 10 11 17 11 17 17 7 9 9 12 13 13 4 7 7 18 19 20 19 20 20 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 114.8137 118.7646 126.4129 106.9586 124.0189 118.0224 117.9587 101.8213 115.3499 111.4886 110.0134 108.6457 109.1631 112.3626 120.6738 126.9632 120.6697 120.3921 118.9347 126.4891 129.5089 103.9796 110.8721 111.4271 109.0648 108.1283 108.3368 108.9409 120.8384 120.0885 119.0636 120.7855 118.6678 120.5467 118.7609 121.9037 119.3352 118.8355 121.8331 119.3312 119.0084 119.1473 121.8442 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 10 21 5 5 21 21 4 4 2 2 3 3 10 10 11 11 17 17 8 8 11 11 17 17 8 8 8 10 10 10 17 17 17 5 5 7 7 8 8 13 13 8 8 12 12 9 9 22 22 9 9 23 23 12 12 24 24 13 13 25 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 10 10 10 10 8 8 16 16 16 16 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 8 1 7 1 7 7 9 14 15 14 15 5 9 5 9 5 9 1 4 1 4 1 4 18 19 20 18 19 20 18 19 20 12 13 12 13 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 6 15 6 15 6 14 6 0.3798 179.3652 179.7421 -1.8551 0.8473 179.25 1.3705 -178.4394 0.1398 -179.9692 -179.8101 0.081 -2.3834 177.412 116.6992 -63.5054 -118.0694 61.726 -179.2975 2.3669 57.8984 -120.4372 -61.548 120.1164 -52.205 68.2832 -171.4151 62.2398 -177.2719 -56.9702 -178.6297 -58.1415 62.1602 168.7605 -10.5513 -11.0195 169.6686 -179.4362 -0.5634 -0.1144 178.7584 179.5341 -0.5479 0.2104 -179.8716 -0.1326 179.6823 -179.0168 0.7981 -0.0555 179.8129 -179.972 -0.1036 -179.8162 0.2959 0.3641 -179.5239 179.9098 -0.2024 0.038 -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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:11,12,13,14,15,7,9,16,8,10,5,4,6,1,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1/rA:25O1O1O1NN2NCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s5s7;s8;s1s4s7;s7;s9;s9;s12;s13;s6s14s15;s7;s11;s11;s11;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.679180 0.000000 9.914942 2.163507 0.000000 2.330120 8.550601 8.377629 0.000000 3.481329 7.346664 7.048937 1.373297 0.000000 9.178174 1.220337 1.219829 7.833173 6.560430 0.000000 2.510411 7.177854 7.516596 2.352311 2.370197 6.714500 0.000000 3.569844 6.386936 6.388954 2.199224 1.324398 5.731410 1.531775 0.000000 4.975793 4.950030 4.952712 3.609158 2.459982 4.267481 2.648753 1.463938 0.000000 1.199859 8.597273 8.748534 1.438935 2.349471 8.043185 1.542722 2.379316 3.806870 0.000000 3.144755 7.226505 7.643646 3.458294 3.471838 6.830797 1.517817 2.551229 3.244840 2.523531 0.000000 5.567115 4.127352 4.725442 4.653941 3.683653 3.765121 3.082554 2.488999 1.407831 4.506891 3.466184 0.000000 6.010893 4.723872 4.130739 4.278472 2.948879 3.765251 3.881006 2.486746 1.408029 4.817690 4.353591 2.437417 0.000000 6.955147 2.735410 3.574918 5.950461 4.859587 2.489437 4.460122 3.766501 2.427804 5.887751 4.666407 1.393224 2.809910 0.000000 7.316826 3.575249 2.738735 5.661353 4.328237 2.490424 5.047458 3.765853 2.429101 6.130258 5.361286 2.811738 1.393441 2.444946 0.000000 7.712985 2.312551 2.313172 6.361410 5.106975 1.480015 5.268963 4.251402 2.787470 6.569642 5.478797 2.413437 2.412320 1.403498 1.403195 0.000000 2.895890 7.083208 7.691007 3.075091 3.091670 6.774693 1.117745 2.191122 3.007080 2.177640 2.182785 3.011499 4.374961 4.365334 5.400468 5.384663 0.000000 3.423649 7.532129 7.682763 3.454410 3.452445 7.007039 2.183842 2.784834 3.476850 2.803270 1.099037 3.990837 4.296265 5.097219 5.341170 5.670253 3.112099 0.000000 4.176651 6.363150 6.958383 4.310790 4.037969 6.076797 2.174590 2.882844 3.063496 3.490167 1.098144 2.911489 4.167526 3.928382 4.935389 4.823415 2.526653 1.766765 0.000000 2.969266 8.094467 8.655203 3.996791 4.309024 7.793374 2.172267 3.502777 4.291201 2.777067 1.100544 4.373984 5.445906 5.559779 6.440304 6.476925 2.546934 1.770167 1.774839 0.000000 2.735960 9.401700 9.086428 1.016098 2.065339 8.625353 3.351046 3.141576 4.483684 2.212739 4.388284 5.599599 4.972842 6.859525 6.357169 7.171834 4.027280 4.272018 5.285333 4.845473 0.000000 5.151743 4.787580 5.685250 4.679838 3.978702 4.637890 2.754337 2.713880 2.173236 4.230533 3.135859 1.090303 3.428127 2.150365 3.902007 3.401186 2.353803 3.919349 2.573496 3.844706 5.666831 0.000000 5.962936 5.691741 4.801299 3.981898 2.666970 4.646596 4.171992 2.702406 2.170882 4.791280 4.701355 3.428033 1.094001 3.903874 2.158408 3.406797 4.835561 4.448703 4.730977 5.780036 4.498655 4.332029 0.000000 7.595329 2.423637 3.903913 6.821079 5.816028 2.694390 5.121039 4.657908 3.428366 6.604667 5.228001 2.171207 3.906015 1.096260 3.432460 2.167555 4.845776 5.775932 4.370973 5.991766 7.760052 2.493400 4.999988 0.000000 8.173485 3.907710 2.430433 6.369307 5.017213 2.698069 6.008177 4.656012 3.429430 6.983108 6.297078 3.908057 2.171336 3.433426 1.096450 2.168579 6.431725 6.152480 5.907282 7.388485 6.960334 4.998297 2.502594 4.328563 0.000000 1.8125918 0.2249733 0.2076674 -14.06608 -10.03317 -9.97580 -9.96984 -9.95605 -9.95393 -9.94432 -9.94221 -9.94214 -9.93683 -9.91780 -1.17653 -1.02078 -1.00627 -0.97648 -0.83507 -0.79458 -0.75158 -0.74849 -0.71795 -0.66625 -0.64490 -0.59200 -0.57781 -0.56239 -0.54278 -0.50658 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80040 -18.80015 -18.77728 -14.22520 -14.07793 -14.06608 -10.03317 -9.97580 -9.96984 -9.95605 -9.95393 -9.94432 -9.94221 -9.94214 -9.93683 -9.91780 -1.17653 -1.02078 -1.00627 -0.97648 -0.83507 -0.79458 -0.75158 -0.74849 -0.71795 -0.66625 -0.64490 -0.59200 -0.57781 -0.56239 -0.54278 -0.50658 -0.50434 -0.48832 -0.46622 -0.46129 -0.45589 -0.43354 -0.42852 -0.41751 -0.41153 -0.39970 -0.37811 -0.37486 -0.36970 -0.35636 -0.35146 -0.34645 -0.33840 -0.28317 -0.28102 -0.28000 -0.26524 -0.26411 -0.24627 -0.23246 -0.22170 -0.13245 -0.09099 -0.07054 -0.04837 -0.01098 0.04795 0.05440 0.07733 0.07954 0.08407 0.10137 0.10986 0.12352 0.13160 0.13326 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2.815377 6.622718 5.672392 2.424479 2.425528 1.411584 1.415275 0.000000 2.890636 7.209559 7.807157 3.070373 3.122110 6.846058 1.107063 2.187971 3.032475 2.171753 2.183751 3.104154 4.394579 4.463647 5.442997 5.451227 0.000000 3.427018 7.707321 8.026578 3.420958 3.471165 7.217950 2.203035 2.824670 3.586804 2.813240 1.103502 3.964117 4.595929 5.151572 5.651144 5.866636 3.106408 0.000000 4.167521 6.585746 7.357024 4.318203 4.101560 6.344927 2.209364 2.951959 3.225797 3.511559 1.102590 2.930548 4.490759 4.040204 5.285380 5.080300 2.528997 1.786216 0.000000 2.876332 8.316914 9.001693 3.930945 4.317148 8.028236 2.179773 3.523831 4.395661 2.742471 1.103411 4.414251 5.679439 5.675953 6.709262 6.688657 2.519839 1.789235 1.795278 0.000000 2.764358 9.492536 9.113910 1.019301 2.094290 8.637861 3.329556 3.153952 4.484718 2.173059 4.367765 5.656931 4.943384 6.916855 6.339855 7.187240 4.022570 4.230016 5.289007 4.762652 0.000000 5.221509 4.827798 5.767010 4.755938 4.060135 4.650715 2.767449 2.739377 2.188998 4.291079 2.992359 1.094412 3.452655 2.160659 3.929117 3.414650 2.494619 3.724954 2.345258 3.745152 5.760933 0.000000 6.037460 5.780920 4.848788 3.924418 2.540690 4.666920 4.225144 2.710982 2.175279 4.797869 4.984022 3.441979 1.093718 3.930014 2.172802 3.425299 4.816122 4.813699 5.079207 6.029055 4.419758 4.349975 0.000000 7.696446 2.425602 3.969995 6.888363 5.868886 2.686973 5.186470 4.698788 3.463021 6.683227 5.266806 2.189628 3.928935 1.092943 3.449703 2.167664 4.974944 5.764661 4.406598 6.074338 7.838766 2.515169 5.022605 0.000000 8.284160 3.976895 2.431667 6.359500 4.958223 2.693448 6.099038 4.693784 3.461718 7.032105 6.612710 3.927351 2.185677 3.449103 1.092956 2.170947 6.463921 6.532540 6.306025 7.702635 6.932046 5.021553 2.534532 4.332561 0.000000 1.7644945 0.2208555 0.2010942 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5797 LenP2D= 19754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.37D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -774.928787230058 -774.922586547545 0.006200682513 -772.459996147784 2.462590399761 -775.057219102374 -2.597222954591 -775.278735180494 -0.221516078120 -775.302538660595 -0.023803480101 -775.313580416703 -0.011041756107 -775.316809382583 -0.003228965880 -775.317819138406 -0.001009755823 -775.317885170813 -0.000066032407 -775.318116121915 -0.000230951102 -775.318203498036 -0.000087376121 -775.318268034464 -0.000064536428 -775.318275405847 -0.000007371384 -775.318233234129 0.000042171718 -775.318233314335 -0.000000080206 -775.318233386452 -0.000000072117 -775.318233443106 -0.000000056653 -775.318233477560 -0.000000034455 -775.318233481742 -0.000000004181 -775.318233481888 -0.000000000146 -775.318233481911 -0.000000000023 -775.318233481911 0.000000000000 -775.318233482 23 7.727638127878e+02 -3.848038359934e+03 1.281282457889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31959113e+00 -1.80341419e-02 9.18381500e-02 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.072196247 0.034268569 0.004474537 0.036784723 0.086198532 -0.025813708 0.049172255 -0.079005837 0.028537732 -0.002509644 0.016530028 0.003594259 0.018655956 -0.018675843 0.000242129 -0.071304028 -0.005584652 -0.002235333 0.001996375 -0.008508193 -0.014133409 -0.003756760 0.014180122 -0.001620113 -0.017372795 -0.006825076 -0.000675385 0.058615783 -0.040615875 -0.010108151 0.000484801 0.011528992 0.012587803 -0.001644091 0.006412280 0.000277772 0.001086817 -0.010374349 0.001229385 0.009276896 0.011282883 -0.003036029 0.008691275 -0.010394880 0.003403628 -0.008029909 0.000292311 -0.000743808 -0.002570139 -0.003012820 0.005443315 -0.000384011 -0.003645822 0.001468913 0.003435840 0.001623798 -0.000281642 -0.002452591 0.001382491 -0.001288056 -0.003286086 -0.000314351 -0.000192455 -0.001425201 0.002062531 -0.001116475 -0.001548719 0.001064896 -0.000036120 0.000357460 -0.002196742 0.000571539 -0.000077960 0.002327006 -0.000550328 0.086198532 0.022662005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -775.338987639263 -775.339080805593 -0.000093166330 -775.339075305421 0.000005500171 -775.339082374594 -0.000007069173 -775.339183386466 -0.000101011872 -775.339175477683 0.000007908784 -775.339183501364 -0.000008023681 -775.339183829103 -0.000000327739 -775.339183876094 -0.000000046991 -775.339183887152 -0.000000011058 -775.339183887768 -0.000000000616 -775.339183887832 -0.000000000065 -775.339183887819 0.000000000014 -775.339183888 13 7.718681418420e+02 -3.821664765121e+03 1.268694982408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804383 -18.804184 -18.773881 -14.215198 -14.087607 -14.075759 -10.034829 -9.985973 -9.980784 -9.964964 -9.958748 -9.950503 -9.949485 -9.948225 -9.943249 -9.924227 -1.113081 -1.002286 -0.959875 -0.957759 -0.833460 -0.799229 -0.753449 -0.748858 -0.718869 -0.669169 -0.647394 -0.595238 -0.582747 -0.567302 -0.543988 -0.503116 -0.489799 -0.473012 -0.463532 -0.462019 -0.454267 -0.431701 -0.427177 -0.417403 -0.414319 -0.394944 -0.380275 -0.374294 -0.369784 -0.356946 -0.353547 -0.341323 -0.339448 -0.285665 -0.284244 -0.274902 -0.266135 -0.261191 -0.242594 -0.233996 -0.226950 -0.148690 -0.105358 -0.076170 -0.054838 -0.017118 0.040281 0.044759 0.068838 0.073247 0.075241 0.086426 0.096363 0.120230 0.124408 0.129328 0.132211 0.141660 0.144741 0.155145 0.158012 0.161302 0.176456 0.187646 0.194526 0.209287 0.222111 0.228296 0.240305 0.252301 0.258751 0.268064 0.282730 0.290475 0.300911 0.302295 0.307760 0.315053 0.323737 0.327820 0.333834 0.346708 0.353714 0.359971 0.371481 0.376435 0.391759 0.394344 0.405882 0.414250 0.425824 0.448458 0.454431 0.465598 0.470989 0.477642 0.485081 0.503823 0.512510 0.540078 0.550206 0.553092 0.564915 0.577354 0.590503 0.604198 0.615158 0.627161 0.637630 0.672082 0.676339 0.699652 0.709793 0.732553 0.756103 0.768069 0.789596 0.806258 0.820128 0.830371 0.868221 0.878247 0.887129 0.901417 0.933172 0.954307 0.978791 1.013267 1.037587 1.046228 1.066862 1.086979 1.119483 1.135042 1.154600 1.192078 1.246904 1.291696 1.330159 1.368378 1.377753 1.446376 1.465706 1.539059 1.672335 1.738446 22.259508 22.433511 22.481280 22.537345 22.561130 22.586591 22.618715 22.683882 22.692179 22.745536 31.338057 31.392830 31.494383 41.444496 41.527753 41.549857 29.116817 29.116903 29.117276 22.046849 22.044733 22.047306 15.956493 15.954571 15.952835 15.953814 15.955861 15.953901 15.954064 15.953959 15.954088 15.956936 2.494392 2.117007 2.470578 2.817607 1.588712 1.896611 1.762703 1.804692 1.650736 1.916999 1.544223 1.486592 1.936894 1.556930 1.453562 2.145007 1.560099 1.698904 1.240009 1.719446 2.028383 1.363436 1.977252 1.369745 1.229565 1.977303 1.565990 1.221900 1.441416 1.437611 1.202124 1.454402 1.563841 1.719306 1.734670 2.017297 1.605837 2.384477 2.586712 2.300168 1.854529 2.310625 2.048680 1.415098 2.058900 2.003676 1.850266 2.129044 1.662990 2.045636 1.692732 1.607235 1.558267 1.435773 1.631561 1.516143 1.243612 1.525311 1.572046 1.927824 1.641953 1.518558 2.029952 1.910931 1.555287 1.801220 2.034379 1.907875 1.380578 1.435668 1.594205 1.418738 1.500742 2.000837 1.614321 1.700784 1.764289 1.752744 1.552947 1.773082 2.066480 1.664420 1.753580 2.104063 1.709521 1.951431 2.177659 2.231694 2.202095 1.652513 1.762628 2.314626 1.996345 2.113561 2.613874 1.816872 2.977811 2.038289 2.540476 2.619552 1.966637 2.259117 2.424573 2.850585 2.682113 2.239153 2.238298 2.423219 2.127770 2.623252 2.320356 2.214780 2.355055 2.292158 2.364562 2.554026 2.592420 2.561477 2.573391 2.639095 2.768096 2.780261 2.381391 2.889502 2.940997 2.924319 3.046007 2.992605 2.777743 2.964213 2.842553 2.671257 2.601348 2.676889 3.105463 2.587806 2.672892 3.289570 3.317087 3.153165 3.693079 3.004270 3.944323 4.830959 5.144866 5.361267 57.412403 57.402175 57.416507 57.406747 57.404080 57.398127 57.390716 57.392384 57.399860 57.381438 80.066795 80.090292 80.049943 105.851824 105.843432 105.838668 7.718681418420D+02 PT1606.700S 2018-02-28T16:14:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N C C C C C C C C C C H H H H H H H H H -0.160023 -0.186388 -0.184397 -0.406321 -0.013297 0.039457 -0.356973 0.061444 0.443024 0.168872 -0.697838 -0.372326 -0.369573 -0.385727 -0.371347 0.346537 0.272356 0.235880 0.242596 0.251606 0.345201 0.250788 0.274967 0.285263 0.286221 0.00000 -14.07576 -10.03483 -9.98597 -9.98078 -9.96496 -9.95875 -9.95050 -9.94948 -9.94823 -9.94325 -9.92423 -1.11308 -1.00229 -0.95988 -0.95776 -0.83346 -0.79923 -0.75345 -0.74886 -0.71887 -0.66917 -0.64739 -0.59524 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13254 0.85914 0.97913 0.84978 1.07597 1.27312 1.02107 0.23152 0.42189 0.36554 1.13276 0.85882 0.99135 0.93043 1.29617 0.94988 1.03926 0.41262 0.22959 0.36847 1.13276 0.85882 0.99155 0.93101 1.23905 1.00865 1.03708 0.38077 0.26032 0.36715 1.15926 0.83103 0.84027 0.71333 0.91409 0.99609 1.16404 0.12020 0.19416 0.46045 1.16004 0.82996 0.90942 0.81807 0.82556 1.13493 0.85924 -0.00624 0.22744 0.27419 1.15966 0.83047 0.89460 0.64521 1.00461 0.94230 0.96176 0.17605 0.05419 0.30571 1.17424 0.81407 0.72161 0.63858 0.85069 0.89975 0.90903 0.08072 0.10969 0.15821 1.17437 0.81387 0.76536 0.42077 0.92435 0.85485 0.78844 -0.11063 0.05823 0.21469 1.17437 0.81381 0.75816 0.46943 0.90534 0.92594 0.76899 -0.10547 -0.30200 0.19148 1.17458 0.81401 0.79246 0.22942 0.90205 0.83750 0.73348 0.08375 0.08798 0.16324 1.17424 0.81432 0.72564 0.71135 0.94535 0.89873 0.86163 0.21807 0.18625 0.13857 1.17436 0.81398 0.74946 0.58550 0.92656 0.92409 0.76705 0.05773 0.12183 0.24088 1.17437 0.81401 0.75251 0.57178 0.92258 0.93968 0.75171 0.05843 0.14288 0.21791 1.17438 0.81401 0.75406 0.56797 0.92945 0.94071 0.74574 0.11216 0.13409 0.21034 1.17438 0.81400 0.75336 0.58028 0.94095 0.92946 0.74461 0.10308 0.11617 0.21368 1.17440 0.81399 0.76907 0.36554 0.77330 0.95407 0.84294 -0.06964 -0.21666 0.20805 0.50521 0.21547 0.50877 0.25649 0.51095 0.25800 0.50646 0.23735 0.48559 0.16625 0.51641 0.23711 0.51053 0.20890 0.50620 0.20488 0.50616 0.20416 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N C C C C C C C C C C H H H H H H H H H -0.209697 -0.209359 -0.207163 -0.392925 -0.032603 0.025425 -0.356584 0.095706 0.399944 0.181536 -0.674170 -0.361432 -0.345860 -0.382898 -0.369979 0.384951 0.279312 0.234734 0.231052 0.256187 0.348164 0.246476 0.280578 0.288921 0.289683 0.00000 -1.38464261e+00 -6.22203239e-02 1.36285903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5194 -0.1581 0.3464 3.5400 -137.3137 -84.8089 -91.2705 5.0067 -1.4937 -0.3609 -32.8493 19.6555 13.1939 5.0067 -1.4937 -0.3609 -53.3280 -3.2594 -11.6083 -20.5559 -55.4666 3.3269 1.1108 2.9616 -3.3129 -1.8987 -7090.2126 -698.4755 -182.7973 271.8852 -6.6909 38.0223 -25.7487 31.1950 -17.8310 -976.4772 -891.6494 -159.2631 22.7062 12.9312 1.8761 0 -775.3391839 6.071E-9 1.319E-4 -24.4226771,14.6133722,9.8093049,3.72235,-1.1105428,-0.2682984 C01 [X(C10H9N3O3)] -1.3846426 -0.0622203 0.1362859 @ 0.000104078 -0.000031319 0.000033379 -0.000065024 0.000082365 0.000024308 -0.000050296 -0.000082635 0.000048863 0.000045045 0.000069321 0.000205050 0.000054710 0.000009996 -0.000380151 -0.000020284 -0.000023848 -0.000106569 0.000028300 -0.000018999 -0.000721501 -0.000008176 -0.000095396 0.000614169 -0.000164409 0.000014224 0.000087063 -0.000118240 0.000076545 -0.000047243 0.000042779 -0.000019848 0.000181667 0.000044394 0.000031390 -0.000011882 0.000065078 -0.000038825 -0.000078333 -0.000018833 -0.000027533 0.000003218 -0.000048122 -0.000000405 0.000012476 0.000130115 0.000031421 0.000026330 -0.000071119 0.000049998 0.000094088 0.000016087 -0.000030449 0.000025640 0.000003234 0.000002273 -0.000001716 -0.000006507 -0.000002093 -0.000022079 0.000004604 -0.000018348 0.000024489 0.000016057 0.000024577 -0.000008128 0.000008913 -0.000004730 -0.000007681 0.000000311 0.000021705 0.000004885 0.000007304 -0.000019387 -0.000000341 210.12529999999992 AuxInfo=1/0/N:11,12,13,14,15,7,9,16,8,10,5,4,6,1,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1/rA:25O1O1O1NN2NCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s5s7;s8;s1s4s7;s7;s9;s9;s12;s13;s6s14s15;s7;s11;s11;s11;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000269248 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:11,12,13,14,15,7,9,16,8,10,5,4,6,1,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1/rA:25O1O1O1NN2NCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s5s7;s8;s1s4s7;s7;s9;s9;s12;s13;s6s14s15;s7;s11;s11;s11;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15316.inp" -scrdir="/scratch/" chk=000269248-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 000269248 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000714 0.000130 0.010172 0.002330 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.731604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.7624235878 178 420 178 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:11,12,13,14,15,7,9,16,8,10,5,4,6,1,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1/rA:25O1O1O1NN2NCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s5s7;s8;s1s4s7;s7;s9;s9;s12;s13;s6s14s15;s7;s11;s11;s11;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.820656 0.000000 10.070527 2.282730 0.000000 2.377214 8.637006 8.421257 0.000000 3.567386 7.410528 7.051660 1.403613 0.000000 9.278019 1.292795 1.292331 7.849628 6.544813 0.000000 2.537090 7.292521 7.656374 2.329790 2.381513 6.791355 0.000000 3.621378 6.470792 6.469302 2.204450 1.339045 5.761946 1.524773 0.000000 5.037322 5.034096 5.033546 3.606614 2.438158 4.296084 2.676147 1.465889 0.000000 1.253890 8.706316 8.850819 1.407232 2.368185 8.099068 1.547688 2.384776 3.824651 0.000000 3.137515 7.412042 7.962241 3.445160 3.514878 7.035587 1.553689 2.601432 3.362979 2.540709 0.000000 5.644016 4.179222 4.802338 4.700579 3.723946 3.776325 3.118416 2.511991 1.424909 4.557781 3.482819 0.000000 6.100896 4.804559 4.178949 4.260454 2.880620 3.777477 3.948743 2.510728 1.427467 4.849744 4.608739 2.456866 0.000000 7.049458 2.774187 3.650274 6.000070 4.893157 2.492439 4.521980 3.802732 2.461699 5.952578 4.753868 1.405714 2.836448 0.000000 7.418942 3.655885 2.777527 5.656499 4.279373 2.497371 5.129955 3.798582 2.460191 6.176841 5.632301 2.834833 1.402149 2.470562 0.000000 7.809669 2.379604 2.378426 6.379055 5.094007 1.480710 5.341125 4.281237 2.815376 6.622719 5.672392 2.424479 2.425528 1.411584 1.415275 0.000000 2.890636 7.209559 7.807157 3.070373 3.122110 6.846058 1.107062 2.187971 3.032475 2.171753 2.183751 3.104154 4.394579 4.463648 5.442998 5.451227 0.000000 3.427018 7.707321 8.026578 3.420959 3.471166 7.217950 2.203035 2.824670 3.586805 2.813240 1.103502 3.964117 4.595930 5.151573 5.651145 5.866636 3.106408 0.000000 4.167521 6.585745 7.357024 4.318203 4.101560 6.344926 2.209364 2.951958 3.225797 3.511559 1.102589 2.930547 4.490759 4.040204 5.285380 5.080299 2.528997 1.786216 0.000000 2.876333 8.316913 9.001692 3.930945 4.317148 8.028235 2.179773 3.523831 4.395661 2.742472 1.103411 4.414250 5.679439 5.675954 6.709263 6.688657 2.519839 1.789234 1.795277 0.000000 2.764357 9.492536 9.113910 1.019301 2.094290 8.637861 3.329557 3.153952 4.484718 2.173059 4.367765 5.656931 4.943384 6.916855 6.339855 7.187240 4.022570 4.230016 5.289006 4.762652 0.000000 5.221510 4.827797 5.767009 4.755938 4.060135 4.650715 2.767449 2.739376 2.188998 4.291080 2.992359 1.094412 3.452654 2.160659 3.929117 3.414650 2.494619 3.724954 2.345258 3.745152 5.760933 0.000000 6.037460 5.780920 4.848788 3.924418 2.540690 4.666920 4.225144 2.710982 2.175278 4.797870 4.984022 3.441979 1.093718 3.930014 2.172802 3.425299 4.816122 4.813699 5.079207 6.029054 4.419758 4.349975 0.000000 7.696447 2.425602 3.969995 6.888364 5.868886 2.686972 5.186470 4.698788 3.463022 6.683228 5.266806 2.189628 3.928936 1.092943 3.449704 2.167664 4.974945 5.764662 4.406598 6.074338 7.838767 2.515169 5.022606 0.000000 8.284161 3.976895 2.431666 6.359501 4.958223 2.693448 6.099038 4.693784 3.461718 7.032106 6.612710 3.927352 2.185677 3.449103 1.092956 2.170947 6.463922 6.532541 6.306025 7.702635 6.932046 5.021552 2.534533 4.332561 0.000000 C10H9N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:11,12,13,14,15,7,9,16,8,10,5,4,6,1,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1/rA:25O1O1O1NN2NCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s5s7;s8;s1s4s7;s7;s9;s9;s12;s13;s6s14s15;s7;s11;s11;s11;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7644943 0.2208555 0.2010942 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= 6555 NPrTT= 34293 LenC2= 5797 LenP2D= 19754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.37D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -774.928559434573 -774.930380157755 -0.001820723182 -772.531740081083 2.398640076672 -775.044996023833 -2.513255942750 -775.277342154062 -0.232346130229 -775.302743318621 -0.025401164559 -775.318395126218 -0.015651807597 -775.337451148783 -0.019056022565 -775.338569107023 -0.001117958240 -775.338820312554 -0.000251205531 -775.338947997020 -0.000127684466 -775.338989793359 -0.000041796339 -775.339100233419 -0.000110440060 -775.339121832344 -0.000021598925 -775.339124101795 -0.000002269452 -775.339164348883 -0.000040247088 -775.339164332461 0.000000016422 -775.339164505281 -0.000000172820 -775.339164493439 0.000000011842 -775.339164566353 -0.000000072914 -775.339164579740 -0.000000013387 -775.339164580169 -0.000000000429 -775.339164580194 -0.000000000024 -775.339164580191 0.000000000003 -775.339164580 24 7.718682250752e+02 -3.821664843193e+03 1.268695029950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781496. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 1.44D+03 3.37D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 5.96D+02 5.13D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 1.46D+00 1.42D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 1.93D-03 5.53D-03. 65 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 6.38D-07 7.78D-05. 14 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 7.42D-11 1.60D-06. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 1.64D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.044 8.878 136.939 4.284 -9.588 67.055 641.855 50.653 359.203 15.173 -46.455 109.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1175.800S 2018-02-28T16:19:33.000+01:00 -18.80438 -18.80418 -18.77388 -14.21520 -14.08760 -14.07576 -10.03483 -9.98597 -9.98078 -9.96496 -9.95874 -9.95050 -9.94948 -9.94823 -9.94325 -9.92422 -1.11308 -1.00229 -0.95987 -0.95776 -0.83346 -0.79923 -0.75345 -0.74886 -0.71887 -0.66917 -0.64739 -0.59524 -0.58275 -0.56730 -0.54399 -0.50312 -0.48980 -0.47301 -0.46353 -0.46202 -0.45427 -0.43170 -0.42718 -0.41740 -0.41432 -0.39494 -0.38028 -0.37430 -0.36978 -0.35695 -0.35355 -0.34132 -0.33945 -0.28566 -0.28424 -0.27490 -0.26613 -0.26119 -0.24259 -0.23399 -0.22695 -0.14869 -0.10536 -0.07617 -0.05484 -0.01712 0.04028 0.04476 0.06884 0.07325 0.07524 0.08643 0.09637 0.12023 0.12442 0.12933 0.13221 0.14166 0.14474 0.15515 0.15802 0.16131 0.17646 0.18765 0.19453 0.20929 0.22211 0.22830 0.24030 0.25231 0.25875 0.26807 0.28273 0.29048 0.30092 0.30231 0.30776 0.31506 0.32373 0.32781 0.33384 0.34671 0.35370 0.35997 0.37147 0.37642 0.39176 0.39435 0.40588 0.41427 0.42583 0.44846 0.45442 0.46560 0.47099 0.47764 0.48508 0.50382 0.51251 0.54008 0.55020 0.55309 0.56491 0.57736 0.59050 0.60419 0.61518 0.62717 0.63763 0.67208 0.67635 0.69965 0.70979 0.73255 0.75611 0.76806 0.78960 0.80626 0.82013 0.83038 0.86822 0.87825 0.88713 0.90142 0.93318 0.95431 0.97879 1.01326 1.03758 1.04624 1.06687 1.08698 1.11948 1.13505 1.15461 1.19209 1.24690 1.29170 1.33018 1.36838 1.37775 1.44636 1.46571 1.53906 1.67233 1.73845 22.25951 22.43351 22.48128 22.53734 22.56113 22.58659 22.61872 22.68388 22.69218 22.74554 31.33806 31.39283 31.49438 41.44450 41.52776 41.54986 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N C C C C C C C C C C H H H H H H H H H -0.209704 -0.209358 -0.207164 -0.392943 -0.032594 0.025426 -0.356541 0.095649 0.399989 0.181556 -0.674162 -0.361399 -0.345873 -0.382944 -0.369940 0.384949 0.279295 0.234717 0.231041 0.256177 0.348162 0.246464 0.280588 0.288930 0.289681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C C C C C C -0.209704 -0.209358 -0.207164 -0.044781 -0.032594 0.025426 -0.077246 0.095649 0.399989 0.181556 0.047772 -0.114935 -0.065285 -0.094014 -0.080259 0.384949 0.00000 -1.38572790e+00 -6.52774517e-02 1.23689897e-01 2.92043876e+02 8.87790885e+00 1.36939448e+02 4.28354702e+00 -9.58845168e+00 6.70549996e+01 -14.4743 -3.5312 -0.0005 -0.0004 -0.0002 1.7660 42.3181 50.6518 76.7903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.3007 50.5918 76.7840 84.6739 105.9273 170.3365 205.1189 214.0013 234.7439 255.7908 279.9380 353.0417 374.1038 411.8048 467.7027 489.0468 500.0941 529.8980 613.5894 624.8412 640.5481 662.2016 668.5304 681.9524 723.5057 749.2929 790.2131 800.6053 819.0231 846.3878 874.6772 985.5627 988.5425 1002.9243 1008.3996 1030.6285 1037.1784 1070.6137 1093.3220 1094.8895 1117.8574 1180.0169 1187.7893 1213.9798 1219.7621 1250.9735 1297.9622 1325.7282 1357.5029 1377.0361 1391.8797 1399.6369 1422.2780 1470.9101 1475.7710 1481.1109 1511.9105 1586.4178 1610.6520 1674.4033 2999.6330 3009.8367 3102.7166 3105.8920 3153.6224 3165.5798 3184.4842 3187.9817 3597.1638 7.8564 6.7410 4.8656 7.0305 5.9119 4.6949 1.0444 5.2718 5.7396 6.5837 5.3723 7.8094 6.4974 2.9117 8.0667 4.1584 6.0251 4.5502 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