Gaussian 09 GINC-KIMIK2079 CBGUSER 000277385 EM64L-G09RevD.01 20-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 254.13149999999985 0 1 AuxInfo=1/0/N:18,19,14,15,11,12,10,8,13,9,16,17,7,5,6,3,4,1,2/E:(1,2)(11,12)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:30OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s4;;s7s8;s8;s8;s9;s10;s11;s12s14;s1s5s13;s2s6s13;s1;s2;s10;s11;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3629.inp" -scrdir="/scratch/" chk=000277385.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 000277385 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R27 R28 R29 R30 1 1 2 2 3 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 18 18 18 19 19 19 16 18 17 19 7 7 16 17 9 9 10 11 12 13 20 14 21 15 22 16 17 15 23 24 25 26 27 28 29 30 1.3737 1.4555 1.3701 1.4555 1.2192 1.2205 1.2083 1.2084 1.4824 1.4103 1.4752 1.4033 1.4042 1.3437 1.1087 1.3976 1.0973 1.3949 1.0973 1.4878 1.491 1.3992 1.0928 1.0912 1.0947 1.0955 1.0949 1.0943 1.0946 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 16 17 3 3 4 9 9 10 7 7 8 8 8 13 8 8 14 9 9 15 10 10 16 11 11 15 12 12 14 1 1 5 2 2 6 1 1 1 25 25 26 2 2 2 28 28 29 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 4 9 9 10 11 11 8 12 12 13 20 20 14 21 21 15 22 22 16 17 17 15 23 23 14 24 24 5 13 13 6 13 13 25 26 27 26 27 27 28 29 30 29 30 30 116.2658 116.5275 124.8534 117.3907 117.7551 121.7579 118.615 119.6078 121.2835 117.889 120.8259 124.5133 115.4058 120.0794 120.532 119.6216 119.8415 119.713 119.4795 120.8075 119.1039 122.7964 118.0889 120.3861 119.5991 120.0141 119.9251 119.8879 120.1867 122.4774 110.2769 127.2325 123.0966 109.181 127.6517 109.1837 102.2161 109.8784 112.1148 110.946 112.1302 110.2937 108.8184 102.303 110.9964 112.1695 111.8907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 19 19 17 17 17 3 3 4 4 10 10 11 11 9 9 11 11 9 9 10 10 7 7 8 8 8 8 20 20 8 8 21 21 9 9 22 22 10 10 17 17 10 10 16 16 11 11 23 23 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 18 18 18 17 17 19 19 19 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 5 13 25 26 27 6 13 28 29 30 8 12 8 12 7 12 7 12 13 20 13 20 14 21 14 21 15 22 15 22 16 17 16 17 15 23 15 23 14 24 14 24 1 5 1 5 2 6 2 6 12 24 12 24 -1.4188 179.8141 -65.9902 175.118 55.8995 -4.8936 177.9534 51.1636 -70.8159 170.6637 177.5812 -1.9574 -2.7466 177.7148 2.1648 -178.3101 -179.4417 0.0834 -125.7884 54.6636 55.8337 -123.7144 -0.4712 178.7189 177.9577 -2.8522 179.9425 -0.0059 0.4016 -179.5467 -177.6881 1.0921 1.8401 -179.3797 0.3769 -179.9285 -178.8115 0.8832 -0.5007 179.717 179.447 -0.3353 -177.8114 3.4949 3.3509 -175.3428 94.647 -82.3404 -86.5611 96.4515 0.1166 179.8982 -179.5768 0.2049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8304 LenP2D= 27070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.22D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00222 0.00902 0.00932 0.00955 0.01080 0.01617 0.01650 0.01795 0.01970 0.02040 0.02071 0.02087 0.02092 0.02100 0.02114 0.02127 0.02203 0.02363 0.03189 0.05331 0.06938 0.09988 0.10169 0.10187 0.10628 0.10647 0.15591 0.15663 0.15981 0.16000 0.16000 0.16003 0.16005 0.16019 0.16033 0.16089 0.16581 0.21140 0.22026 0.22541 0.23297 0.23962 0.24581 0.24847 0.24995 0.25002 0.25023 0.25087 0.25234 0.26253 0.27906 0.32111 0.32807 0.33318 0.33851 0.34059 0.34105 0.34167 0.34201 0.34264 0.34283 0.34308 0.34465 0.34580 0.34679 0.35739 0.37474 0.38037 0.39810 0.40639 0.43427 0.44588 0.44979 0.45691 0.46172 0.50506 0.50665 0.59258 0.62743 0.68331 0.95628 0.99119 1.00820 RFO step: Lambda=-5.30287691D-08. 1 2 0.00099856 0.00000039 0.00000026 0.00000002 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 R27 R28 R29 R30 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 A44 A45 A46 A47 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 2.63608 2.80046 2.61979 2.80673 2.44038 2.44481 2.36925 2.37211 2.80795 2.70078 2.79269 2.69352 2.66773 2.58683 2.07470 2.66485 2.06649 2.65981 2.06527 2.82373 2.84365 2.67301 2.06913 2.06806 2.08392 2.07597 2.08416 2.08395 2.08371 2.07565 2.01755 2.01960 2.15495 2.06043 2.06770 2.15133 2.03218 2.09535 2.11261 2.03122 2.13874 2.22757 2.05107 2.00399 2.12007 2.07187 2.09097 2.08564 2.07030 2.12719 2.04997 2.18500 2.04806 2.10425 2.08211 2.09679 2.08544 2.09312 2.10462 2.15531 1.92934 2.19829 2.15528 1.93108 2.19683 1.92087 1.82866 1.92281 1.94200 1.90683 1.94172 1.92393 1.91747 1.82537 1.90959 1.94279 1.94344 -0.01372 -3.13250 -1.05347 3.14034 1.05029 -0.06425 3.07828 1.05249 -1.05321 -3.14070 -2.97153 0.20693 0.18470 -2.92002 0.14697 -3.03380 -3.09449 0.00792 -2.48603 0.69355 0.75889 -2.34471 -0.00019 -3.11639 3.04493 -0.07127 3.09607 -0.03462 -0.00804 -3.13874 -3.05367 0.10799 0.05080 -3.07073 -0.00733 -3.13906 3.10859 -0.02313 0.00022 -3.13768 3.13055 -0.00736 3.10743 -0.01066 -0.05262 3.11248 1.77715 -1.36348 -1.34440 1.79816 0.00730 -3.13800 3.13894 -0.00636 -0.00002 0.00001 -0.00005 0.00001 -0.00002 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00005 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00005 -0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 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 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00003 -0.00011 0.00004 0.00002 0.00003 -0.00002 0.00001 -0.00021 0.00005 0.00001 0.00001 0.00011 0.00000 0.00000 -0.00003 0.00000 -0.00008 0.00000 0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00014 0.00013 0.00001 0.00010 0.00008 -0.00019 0.00008 0.00011 -0.00020 0.00005 -0.00010 0.00004 0.00004 -0.00006 0.00002 0.00013 -0.00013 -0.00001 0.00000 -0.00005 0.00005 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00005 -0.00003 0.00003 0.00006 -0.00002 -0.00019 0.00025 -0.00035 -0.00034 -0.00034 0.00014 0.00007 -0.00102 -0.00103 -0.00096 -0.00185 -0.00181 -0.00177 -0.00173 0.00034 0.00031 0.00026 0.00022 0.00047 0.00055 0.00054 0.00062 -0.00024 -0.00023 -0.00031 -0.00029 -0.00006 0.00003 -0.00003 0.00007 0.00019 0.00024 0.00011 0.00016 0.00007 0.00005 0.00005 0.00003 -0.00016 -0.00016 -0.00026 -0.00025 -0.00013 0.00033 -0.00018 0.00028 0.00004 -0.00004 0.00009 0.00001 0.00014 0.00014 0.00016 0.00016 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00012 0.00008 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00009 0.00004 0.00007 -0.00001 0.00005 -0.00004 0.00013 -0.00011 -0.00003 0.00000 -0.00004 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00006 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00005 0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00009 0.00008 0.00008 0.00008 -0.00012 -0.00008 -0.00035 -0.00033 -0.00033 0.00045 0.00045 0.00043 0.00043 -0.00002 -0.00002 0.00009 0.00009 -0.00017 -0.00019 -0.00028 -0.00030 -0.00005 -0.00016 0.00004 -0.00006 -0.00006 -0.00003 -0.00006 -0.00003 -0.00001 -0.00009 0.00002 -0.00007 -0.00001 -0.00004 0.00009 0.00006 -0.00001 0.00006 -0.00004 0.00004 -0.00080 -0.00069 -0.00072 -0.00061 0.00076 0.00080 0.00068 0.00072 0.00004 -0.00003 0.00007 0.00000 -0.00008 0.00003 -0.00014 0.00004 -0.00001 0.00002 -0.00006 0.00002 -0.00021 0.00003 0.00004 -0.00002 0.00011 -0.00005 0.00001 -0.00003 0.00000 -0.00009 0.00001 0.00016 0.00009 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00005 -0.00016 0.00018 -0.00002 0.00001 0.00012 -0.00013 0.00008 0.00016 -0.00024 0.00018 -0.00020 0.00002 0.00004 -0.00010 0.00006 0.00015 -0.00012 -0.00003 -0.00001 -0.00003 0.00005 -0.00008 0.00006 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00009 0.00002 0.00004 0.00004 -0.00003 -0.00021 0.00034 -0.00028 -0.00026 -0.00026 0.00002 -0.00002 -0.00136 -0.00136 -0.00129 -0.00140 -0.00136 -0.00135 -0.00131 0.00032 0.00029 0.00034 0.00031 0.00031 0.00036 0.00027 0.00032 -0.00030 -0.00039 -0.00027 -0.00035 -0.00011 0.00000 -0.00008 0.00003 0.00018 0.00015 0.00013 0.00009 0.00006 0.00001 0.00014 0.00009 -0.00017 -0.00009 -0.00029 -0.00022 -0.00093 -0.00036 -0.00090 -0.00033 0.00080 0.00076 0.00077 0.00073 0.00018 0.00011 0.00023 0.00016 2.63600 2.80049 2.61965 2.80677 2.44037 2.44483 2.36919 2.37214 2.80774 2.70081 2.79274 2.69350 2.66784 2.58678 2.07471 2.66483 2.06649 2.65972 2.06528 2.82388 2.84374 2.67307 2.06912 2.06806 2.08393 2.07597 2.08417 2.08395 2.08372 2.07565 2.01758 2.01965 2.15480 2.06061 2.06768 2.15134 2.03230 2.09523 2.11268 2.03138 2.13850 2.22775 2.05087 2.00401 2.12011 2.07177 2.09103 2.08580 2.07018 2.12716 2.04996 2.18496 2.04810 2.10417 2.08217 2.09681 2.08544 2.09311 2.10462 2.15533 1.92934 2.19825 2.15532 1.93105 2.19682 1.92085 1.82869 1.92281 1.94198 1.90686 1.94170 1.92395 1.91738 1.82539 1.90962 1.94283 1.94341 -0.01394 -3.13216 -1.05374 3.14007 1.05002 -0.06423 3.07826 1.05113 -1.05458 3.14119 -2.97293 0.20557 0.18335 -2.92133 0.14729 -3.03352 -3.09415 0.00823 -2.48572 0.69391 0.75916 -2.34439 -0.00049 -3.11678 3.04466 -0.07163 3.09596 -0.03462 -0.00813 -3.13871 -3.05349 0.10813 0.05093 -3.07063 -0.00728 -3.13905 3.10874 -0.02304 0.00006 -3.13778 3.13026 -0.00757 3.10650 -0.01102 -0.05352 3.11214 1.77795 -1.36272 -1.34363 1.79889 0.00748 -3.13790 3.13917 -0.00620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000015 0.004549 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.131275e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 18 18 18 19 19 19 16 18 17 19 7 7 16 17 9 9 10 11 12 13 20 14 21 15 22 16 17 15 23 24 25 26 27 28 29 30 1.395 1.4819 1.3863 1.4853 1.2914 1.2937 1.2538 1.2553 1.4859 1.4292 1.4778 1.4253 1.4117 1.3689 1.0979 1.4102 1.0935 1.4075 1.0929 1.4943 1.5048 1.4145 1.0949 1.0944 1.1028 1.0986 1.1029 1.1028 1.1027 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 16 17 3 3 4 9 9 10 7 7 8 8 8 13 8 8 14 9 9 15 10 10 16 11 11 15 12 12 14 1 1 5 2 2 6 1 1 1 25 25 26 2 2 2 28 28 29 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 4 9 9 10 11 11 8 12 12 13 20 20 14 21 21 15 22 22 16 17 17 15 23 23 14 24 24 5 13 13 6 13 13 25 26 27 26 27 27 28 29 30 29 30 30 115.5971 115.7146 123.4697 118.0541 118.4705 123.2623 116.4354 120.055 121.0434 116.3805 122.5407 127.6301 117.5178 114.8201 121.4712 118.7094 119.8035 119.4986 118.6193 121.8791 117.4546 125.191 117.345 120.5645 119.2959 120.1372 119.4868 119.9272 120.5857 123.4901 110.543 125.9525 123.4884 110.6426 125.869 110.058 104.7745 110.1689 111.2682 109.2533 111.2523 110.2329 109.8627 104.5859 109.4113 111.3136 111.3508 -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 = 0.0001|-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|-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 18 18 16 16 16 19 19 17 17 17 3 3 4 4 10 10 11 11 9 9 11 11 9 9 10 10 7 7 8 8 8 8 20 20 8 8 21 21 9 9 22 22 10 10 17 17 10 10 16 16 11 11 23 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 16 16 18 18 18 17 17 19 19 19 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 5 13 25 26 27 6 13 28 29 30 8 12 8 12 7 12 7 12 13 20 13 20 14 21 14 21 15 22 15 22 16 17 16 17 15 23 15 23 14 24 14 24 1 5 1 5 2 6 2 6 12 24 12 -0.7862 -179.4791 -60.3591 179.928 60.177 -3.6813 176.3724 60.3032 -60.3447 180.0513 -170.2562 11.8564 10.5824 -167.3051 8.4209 -173.8242 -177.3013 0.4536 -142.4391 39.7375 43.4814 -134.342 -0.0111 -178.5562 174.4614 -4.0836 177.392 -1.9837 -0.4609 -179.8366 -174.9625 6.1871 2.9107 -175.9397 -0.4202 -179.8547 178.1092 -1.3253 0.0129 -179.7761 179.3675 -0.4215 178.0429 -0.6105 -3.0148 178.3318 101.8232 -78.1215 -77.0283 103.027 0.4181 -179.7943 179.8478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 254.13149999999985 AuxInfo=1/0/N:18,19,14,15,11,12,10,8,13,9,16,17,7,5,6,3,4,1,2/E:(1,2)(11,12)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:30OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s4;;s7s8;s8;s8;s9;s10;s11;s12s14;s1s5s13;s2s6s13;s1;s2;s10;s11;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.096198 0.000000 7.200007 5.677911 0.000000 5.263638 4.468673 2.162549 0.000000 2.264832 4.312742 6.276063 4.148654 0.000000 3.333273 2.268352 6.683920 5.470915 4.509756 0.000000 6.061144 4.730694 1.219178 1.220467 5.140494 5.605290 0.000000 4.844133 3.587473 3.596621 2.786467 4.354655 3.484579 2.521463 0.000000 5.910936 4.333144 2.312339 2.317803 5.257106 4.704618 1.482420 1.410304 0.000000 3.593539 3.211042 4.173695 2.559268 2.881026 3.262964 2.956958 1.475235 2.520987 0.000000 5.329909 3.965006 4.731442 4.185774 5.169907 3.117023 3.791907 1.403298 2.419473 2.488205 0.000000 7.149823 5.241915 2.705082 3.566062 6.621173 5.445609 2.473204 2.447513 1.404200 3.807614 2.802051 0.000000 2.348892 2.332952 5.200469 3.474864 2.418466 2.425797 4.010123 2.495647 3.618077 1.343723 3.127539 4.837861 0.000000 6.671259 4.939333 4.930296 4.979016 6.543270 4.147444 4.270812 2.432150 2.788973 3.776034 1.397628 2.418879 4.475014 0.000000 7.475348 5.504410 4.099570 4.734843 7.168698 5.213597 3.760040 2.818297 2.420603 4.293017 2.426833 1.394922 5.182231 1.399213 0.000000 1.373694 3.189396 6.134991 4.124302 1.208270 3.391690 4.963268 3.841150 4.870367 2.442147 4.521711 6.179153 1.487835 5.900398 6.610740 0.000000 2.667152 1.370097 5.843631 4.471887 3.702713 1.208376 4.748140 2.987536 4.100815 2.489809 3.137618 5.055887 1.491017 4.306620 5.140270 2.554564 0.000000 1.455522 4.434709 8.314548 6.268928 2.682056 4.697293 7.202827 6.180798 7.206281 4.832948 6.713049 8.496648 3.703105 8.076180 8.877434 2.403171 4.116269 0.000000 4.109166 1.455511 6.678710 5.759644 5.666805 2.697427 5.858241 4.673906 5.339801 4.555444 4.750458 5.989883 3.693902 5.471152 6.050824 4.499412 2.403539 5.327919 0.000000 3.981885 4.158738 4.108368 2.281891 2.584515 4.282525 2.933031 2.192957 2.881853 1.108729 3.292405 4.213187 2.127974 4.493332 4.864647 2.645351 3.496318 4.994406 5.560730 0.000000 4.878776 3.912950 5.710115 4.872916 4.940253 2.474524 4.683580 2.166884 3.416706 2.695189 1.097267 3.899151 2.956760 2.164157 3.419023 4.222277 2.814642 6.225350 4.635039 3.536432 0.000000 8.008049 6.019477 2.370765 3.873612 7.393907 6.455598 2.661377 3.435801 2.166147 4.685266 3.899201 1.097252 5.737165 3.419479 2.171994 7.018938 5.991648 9.321675 6.726505 4.964961 4.996273 0.000000 7.241350 5.549570 5.999111 6.052516 7.277387 4.412248 5.363611 3.418363 3.881798 4.644932 2.157888 3.409369 5.191315 1.092834 2.163757 6.584693 4.840024 8.637460 5.889156 5.391745 2.483456 4.324002 0.000000 8.526024 6.427825 4.753231 5.689808 8.258872 6.104072 4.629446 3.909447 3.410455 5.384087 3.415484 2.157159 6.253451 2.164204 1.091154 7.692390 6.120382 9.939415 6.826432 5.935635 4.318562 2.500621 2.494520 0.000000 2.089041 4.723469 8.131932 6.064586 2.750951 5.406361 7.095175 6.459603 7.321361 5.073033 7.183893 8.660908 4.067681 8.538722 9.199835 2.724272 4.634608 1.094711 5.685420 5.101078 6.838665 9.392797 9.200414 10.272233 0.000000 1.998389 4.612465 9.078309 7.110224 3.726543 4.822181 7.976796 6.833980 7.894779 5.586490 7.234231 9.123542 4.342107 8.553035 9.414153 3.249692 4.403229 1.095534 5.227350 5.893567 6.671413 9.970367 9.031015 10.445929 1.817022 0.000000 2.097852 5.193649 8.708746 6.612119 2.608516 5.083685 7.561347 6.421328 7.516453 5.034194 6.891706 8.812942 4.039125 8.279158 9.145854 2.662349 4.629335 1.094859 6.150094 5.053074 6.327235 9.673388 8.799883 10.213902 1.803898 1.817309 0.000000 4.815990 2.102605 6.732198 6.048624 6.240285 2.554542 5.948836 4.529220 5.192630 4.715552 4.322018 5.622569 4.034980 4.831346 5.461498 5.068552 2.639297 6.117927 1.094330 5.794697 4.210888 6.392853 5.110893 6.140111 6.570892 6.038308 6.837945 0.000000 3.888308 2.084318 7.650009 6.546493 5.777603 2.851408 6.767204 5.446629 6.257084 5.134480 5.451254 6.972248 4.067307 6.259041 6.974587 4.591913 2.756862 4.938878 1.094563 6.102176 5.141707 7.755722 6.585332 7.762719 5.392711 4.631806 5.778133 1.803885 0.000000 4.721527 1.999702 6.555062 5.805251 6.171476 3.730603 5.881485 5.149338 5.564680 5.074230 5.405562 6.173156 4.325108 6.031128 6.391177 5.075435 3.245457 5.847797 1.095733 6.010982 5.463356 6.761683 6.533510 7.118533 6.023735 5.758250 6.760879 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3.456584 3.893771 4.680543 2.167617 3.431903 5.224656 1.094935 2.180569 6.625429 4.932437 8.704431 6.196631 5.492658 2.489576 4.355813 0.000000 8.721271 7.029607 4.781452 5.762185 8.277030 6.326075 4.633219 3.967978 3.428571 5.441498 3.446374 2.171558 6.395517 2.184892 1.094369 7.797008 6.427514 10.123568 7.589173 5.999436 4.346090 2.530766 2.521089 0.000000 2.129135 4.655311 8.507237 6.251526 2.731682 5.507887 7.352102 6.529544 7.505124 5.099312 7.236417 8.871062 4.101579 8.637624 9.375832 2.726216 4.667483 1.102764 5.629968 4.987948 6.828703 9.623584 9.266150 10.463689 0.000000 2.057497 4.568086 9.554107 7.361570 3.807003 4.991109 8.314221 6.983137 8.166462 5.677067 7.356684 9.433561 4.431387 8.732096 9.685964 3.312976 4.496268 1.098556 5.166915 5.846914 6.714391 10.309411 9.169105 10.738524 1.817080 0.000000 2.130627 5.148500 8.915996 6.790712 2.721166 5.201139 7.719004 6.480974 7.625765 5.080248 6.957405 8.928377 4.097117 8.357133 9.252703 2.726656 4.687711 1.102892 6.095900 4.978375 6.375959 9.779977 8.860126 10.322844 1.798486 1.817013 0.000000 4.845642 2.134248 7.649135 6.342931 6.313632 2.705671 6.555167 4.879477 5.794889 4.887618 4.590659 6.378209 4.130247 5.288218 6.153358 5.115073 2.728002 6.152994 1.102781 5.910886 4.243705 7.240043 5.474734 6.896096 6.591184 6.115262 6.916167 0.000000 3.848205 2.129490 8.619340 6.945721 5.809197 2.746009 7.418839 5.674388 6.789652 5.224072 5.506970 7.609516 4.085157 6.473522 7.470412 4.579159 2.722564 4.921790 1.102654 6.119652 4.918131 8.522619 6.665509 8.314878 5.450142 4.646629 5.740499 1.800064 0.000000 4.564100 2.057695 7.981317 6.385834 6.137040 3.802601 6.895580 5.690111 6.503275 5.348390 5.805516 7.302889 4.433814 6.673279 7.380159 5.022078 3.306210 5.629307 1.098387 6.194466 5.541642 8.058009 7.042623 8.198766 5.832478 5.507484 6.582930 1.817446 1.817744 0.000000 0.5498027 0.2413645 0.1968174 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8201 LenP2D= 26600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.65D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -968.206098793643 -968.233223853758 -0.027125060114 -966.470942792014 1.762281061744 -968.395623246679 -1.924680454666 -968.575290242330 -0.179666995651 -968.124887739684 0.450402502646 -968.603098881846 -0.478211142162 -968.666684686923 -0.063585805077 -968.669030516955 -0.002345830032 -968.669459724768 -0.000429207813 -968.669546132205 -0.000086407437 -968.669576623585 -0.000030491379 -968.669588759816 -0.000012136232 -968.669604922622 -0.000016162806 -968.669609837885 -0.000004915262 -968.669617737091 -0.000007899206 -968.669616936507 0.000000800584 -968.669617957621 -0.000001021114 -968.669618087432 -0.000000129811 -968.669618149387 -0.000000061955 -968.669618150720 -0.000000001334 -968.669618150926 -0.000000000206 -968.669618150924 0.000000000002 -968.669618150967 -0.000000000043 -968.669618151 24 9.657130251722e+02 -5.138852116494e+03 1.769143256783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07573452e-01 -1.72144839e+00 2.86188082e-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 25 26 27 28 29 30 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002387297 -0.017126758 0.011649056 -0.001441857 0.016608311 0.006301546 0.069700495 0.043874689 0.049974926 -0.085970738 0.039615051 -0.019142498 -0.001360006 0.058565806 -0.038693998 0.002881568 -0.062490713 -0.029965231 0.016217863 -0.068517048 -0.022922510 -0.011615965 0.009914332 0.000602171 0.009274028 -0.010399885 -0.003205779 0.016230064 0.017040278 -0.011070457 -0.005329977 -0.011593193 -0.004874080 0.007789459 0.011676211 0.007298200 -0.014839283 -0.002820306 -0.006527343 0.001722643 -0.011637284 -0.004257868 0.010150089 -0.003926965 0.002106364 0.012175691 -0.043108355 0.027431120 -0.001619079 0.051286513 0.019553645 -0.004371328 -0.005732331 0.002945517 -0.000023298 0.002486072 0.008216816 -0.007068429 -0.007814460 0.003328215 0.001660421 0.002731976 0.000477736 -0.002729054 -0.000360705 -0.001054552 0.000209251 -0.001321005 -0.000633981 0.002183376 -0.000540417 0.000634066 -0.003959339 0.005161394 0.000328650 -0.006766907 0.001941029 -0.001034641 -0.003227577 0.002205910 -0.004561857 0.002497864 -0.005529419 0.000779271 -0.003841374 -0.005288743 0.001468133 -0.000915899 -0.004899985 0.004849363 0.085970738 0.021858606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -968.694756541945 -968.694820867838 -0.000064325893 -968.694820259794 0.000000608044 -968.694902428465 -0.000082168671 -968.694860777071 0.000041651394 -968.694900053769 -0.000039276698 -968.694903930952 -0.000003877183 -968.694903950471 -0.000000019519 -968.694903954589 -0.000000004118 -968.694903954992 -0.000000000403 -968.694903955005 -0.000000000013 -968.694903955017 -0.000000000012 -968.694903955 12 9.644050571150e+02 -5.071144557328e+03 1.736212577009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -18.819874 -18.818406 -18.808619 -18.806515 -18.776409 -18.768692 -14.218237 -10.047872 -10.041078 -9.989014 -9.967394 -9.958228 -9.957337 -9.952508 -9.951088 -9.946726 -9.944362 -9.944047 -9.939390 -1.116667 -1.024560 -1.016465 -0.960765 -0.944004 -0.940350 -0.831256 -0.771539 -0.750172 -0.721924 -0.675166 -0.671916 -0.650700 -0.609778 -0.572133 -0.558264 -0.541664 -0.511805 -0.494678 -0.486573 -0.476708 -0.465502 -0.458038 -0.447333 -0.435282 -0.431782 -0.423133 -0.421320 -0.415669 -0.408588 -0.405517 -0.388878 -0.374698 -0.368761 -0.361710 -0.359380 -0.351887 -0.338900 -0.319608 -0.312205 -0.294700 -0.275325 -0.271869 -0.267834 -0.263317 -0.261432 -0.257686 -0.242923 -0.240871 -0.231622 -0.146724 -0.110185 -0.066569 -0.063274 -0.052557 0.004937 0.033546 0.045452 0.049908 0.069940 0.087154 0.088448 0.099790 0.111010 0.122823 0.127657 0.137956 0.145149 0.153545 0.158318 0.161798 0.168271 0.172352 0.179195 0.181120 0.190449 0.203487 0.207961 0.209029 0.215037 0.220164 0.232144 0.236807 0.246077 0.251053 0.256356 0.261087 0.272784 0.277839 0.289279 0.297613 0.305345 0.309708 0.318068 0.322585 0.333377 0.339991 0.351945 0.354419 0.364164 0.368546 0.376408 0.378200 0.387102 0.396142 0.401918 0.418077 0.431432 0.445137 0.455314 0.459517 0.468606 0.482816 0.487950 0.508205 0.512129 0.542596 0.549260 0.556975 0.568543 0.584748 0.591356 0.610242 0.613959 0.624009 0.648252 0.664958 0.680106 0.693485 0.696814 0.723098 0.728657 0.743126 0.756000 0.780737 0.790807 0.792875 0.812007 0.829408 0.835943 0.843114 0.865367 0.876089 0.890415 0.908811 0.919116 0.935907 0.947173 0.967630 0.986801 1.002086 1.034897 1.042550 1.045559 1.055075 1.072084 1.088940 1.095234 1.125821 1.134307 1.171390 1.219845 1.247563 1.286115 1.326656 1.369101 1.420731 1.449754 1.558123 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13240 0.85927 0.95217 0.89578 0.97252 1.19713 1.24451 0.15823 0.40629 0.45470 1.13244 0.85922 0.95746 0.88732 1.23043 1.14815 1.02944 0.43901 0.34985 0.19848 1.13277 0.85882 0.99155 0.93175 1.04353 1.18024 1.06145 0.27309 0.35675 0.37149 1.13278 0.85879 0.99340 0.93689 0.92577 1.29826 1.05657 0.19061 0.41903 0.37084 1.13254 0.85914 0.97789 0.85416 1.29677 1.04371 1.03266 0.44654 0.24652 0.34343 1.13254 0.85913 0.97577 0.87102 1.03389 1.09656 1.24138 0.38232 0.23922 0.41413 1.15967 0.83046 0.89429 0.65287 0.94208 0.99972 0.96472 0.04621 0.18870 0.30327 1.17436 0.81385 0.75689 0.44696 0.90345 0.91019 0.78687 -0.15301 -0.11712 0.16290 1.17438 0.81382 0.76051 0.43385 0.94998 0.77120 0.84775 -0.12371 -0.01806 0.19018 1.17443 0.81383 0.75918 0.60499 0.90518 0.92613 0.75410 0.00894 0.15561 0.20584 1.17440 0.81396 0.75708 0.57239 0.94495 0.89687 0.76572 0.12454 0.07563 0.22136 1.17438 0.81401 0.75573 0.57366 0.92052 0.93024 0.76440 0.12505 0.09770 0.20947 1.17431 0.81389 0.75372 0.43112 0.91199 0.86280 0.84113 -0.02565 -0.07809 0.13710 1.17444 0.81409 0.75932 0.54333 0.91203 0.93547 0.74964 -0.00918 0.15329 0.21309 1.17441 0.81413 0.75671 0.54294 0.94173 0.90182 0.76171 0.11547 -0.00382 0.20285 1.17459 0.81385 0.80312 0.24632 0.85518 0.82946 0.77005 0.08388 0.09657 0.15575 1.17460 0.81376 0.79724 0.33806 0.73612 0.90603 0.80217 0.16969 0.07280 0.05362 1.17437 0.81430 0.75243 0.67508 0.72112 0.94547 0.96273 0.09019 0.17626 0.18962 1.17437 0.81433 0.75276 0.67509 0.96840 0.78207 0.87930 0.19149 0.09903 0.16559 0.50148 0.20961 0.50786 0.18730 0.50586 0.20624 0.51370 0.24047 0.51355 0.24047 0.50910 0.24325 0.51275 0.25231 0.50930 0.24590 0.50974 0.24820 0.50939 0.24398 0.51257 0.24830 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 26 27 28 29 30 O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.273011 -0.231800 -0.201423 -0.182935 -0.233348 -0.245954 0.018000 0.314663 0.200101 -0.308252 -0.346908 -0.365148 0.177673 -0.245522 -0.207945 0.171231 0.135918 -0.501556 -0.502435 0.288908 0.304831 0.287895 0.245828 0.245979 0.247648 0.234944 0.244798 0.242060 0.246635 0.239126 0.00000 -4.10481806e-02 -2.02370273e+00 2.60256202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1043 -5.1437 0.6615 5.1871 -81.2696 -122.9387 -105.7230 -8.1875 -4.8680 -6.3819 22.0409 -19.6283 -2.4126 -8.1875 -4.8680 -6.3819 -54.2582 -62.4661 38.9240 -5.8513 -44.7308 -1.8994 -13.6243 -22.2344 16.3184 6.5308 -3733.8662 -1952.3425 -654.3554 -376.3343 24.0386 -329.1034 42.9484 -86.3264 65.8462 -1120.2129 -880.2633 -387.9000 14.5775 -124.2605 -23.8049 0 -968.694904 4.873E-9 2.748E-5 16.3868373,-14.5931564,-1.7936809,-6.0872006,-3.6192717,-4.7447857 C01 [X(C12H11N1O6)] -0.0410482 -2.0237027 0.2602562 @ 0.000026143 0.000003544 -0.000017462 -0.000001389 0.000004431 -0.000060301 -0.000035429 0.000010118 0.000010686 0.000008925 -0.000000468 0.000004285 0.000007475 -0.000050543 0.000004992 0.000001169 -0.000008138 -0.000012685 0.000035859 -0.000035593 -0.000019829 0.000037064 -0.000021401 -0.000013963 -0.000046181 0.000093011 0.000031170 -0.000048240 -0.000039924 0.000015683 0.000008598 0.000011400 0.000003695 0.000012464 -0.000075607 -0.000028271 0.000068655 0.000033405 -0.000029108 -0.000025530 -0.000028992 -0.000019050 0.000019447 0.000041492 0.000010966 -0.000070616 0.000084425 0.000031970 -0.000004687 -0.000024564 0.000073464 0.000001114 -0.000000801 0.000003907 0.000012478 -0.000009471 0.000011140 0.000010417 0.000007857 0.000003736 -0.000007961 0.000006625 -0.000000395 -0.000001110 -0.000000723 0.000000749 0.000000955 0.000002179 -0.000003247 0.000001177 0.000001196 -0.000007151 -0.000000572 0.000002434 0.000011086 -0.000005427 0.000003095 0.000001610 -0.000003559 0.000002460 0.000000078 0.000002848 -0.000006831 -0.000005777 -0.000007039 0.000002331 -0.000003343 0.000002949 -0.000006947 0.000001364 254.13149999999985 AuxInfo=1/0/N:18,19,14,15,11,12,10,8,13,9,16,17,7,5,6,3,4,1,2/E:(1,2)(11,12)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:30OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s4;;s7s8;s8;s8;s9;s10;s11;s12s14;s1s5s13;s2s6s13;s1;s2;s10;s11;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000277385 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H11NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13149999999985 0 1 AuxInfo=1/0/N:18,19,14,15,11,12,10,8,13,9,16,17,7,5,6,3,4,1,2/E:(1,2)(11,12)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:30OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s4;;s7s8;s8;s8;s9;s10;s11;s12s14;s1s5s13;s2s6s13;s1;s2;s10;s11;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4500.inp" -scrdir="/scratch/" chk=000277385-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 000277385 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000099 0.000038 0.044381 0.010566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.565732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.8320092089 212 500 212 69 69 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 30 30 30 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 0 0 0 0 0 254.13149999999985 AuxInfo=1/0/N:18,19,14,15,11,12,10,8,13,9,16,17,7,5,6,3,4,1,2/E:(1,2)(11,12)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:30OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s4;;s7s8;s8;s8;s9;s10;s11;s12s14;s1s5s13;s2s6s13;s1;s2;s10;s11;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018385 0.000000 7.605560 6.578003 0.000000 5.486596 4.823558 2.276897 0.000000 2.334071 4.287444 6.253933 4.161514 0.000000 3.396057 2.327663 7.109489 5.665644 4.630284 0.000000 6.341591 5.366956 1.291395 1.293739 5.109809 5.876604 0.000000 4.927316 3.908488 3.682308 2.849313 4.338320 3.588400 2.537864 0.000000 6.116182 4.916664 2.383385 2.390496 5.230958 4.931001 1.485901 1.429192 0.000000 3.631946 3.357261 4.281578 2.662026 2.868462 3.315691 3.011871 1.477830 2.558014 0.000000 5.371163 4.168765 4.807832 4.261783 5.217424 3.127691 3.808507 1.425350 2.426519 2.515060 0.000000 7.377981 5.910676 2.734651 3.626495 6.602657 5.710226 2.462702 2.491187 1.411702 3.855122 2.824426 0.000000 2.375200 2.378491 5.504964 3.647298 2.450410 2.460422 4.214759 2.555027 3.775174 1.368892 3.149926 5.006554 0.000000 6.762659 5.289204 4.992098 5.056802 6.586217 4.231158 4.282613 2.473651 2.798881 3.816441 1.410179 2.437587 4.541372 0.000000 7.657380 6.070917 4.141171 4.810199 7.187517 5.421306 3.765107 2.873609 2.435317 4.347535 2.453169 1.407508 5.317704 1.414497 0.000000 1.394956 3.139046 6.352137 4.259634 1.253752 3.459845 5.105771 3.870673 4.967968 2.448012 4.554047 6.289483 1.494252 5.958974 6.709272 0.000000 2.676054 1.386333 6.360242 4.684751 3.750236 1.255268 5.093253 3.141649 4.407754 2.551967 3.208789 5.406418 1.504796 4.466018 5.431159 2.561820 0.000000 1.481938 4.358673 8.669293 6.472306 2.742541 4.799963 7.451187 6.260911 7.387424 4.874842 6.773948 8.700090 3.746382 8.176924 9.049215 2.434810 4.153175 0.000000 4.037664 1.485258 7.740788 6.161743 5.671112 2.739974 6.588338 5.035421 6.010673 4.720732 4.984051 6.800349 3.754328 5.895022 6.749861 4.474485 2.432019 5.248727 0.000000 3.907386 4.213367 4.068528 2.350092 2.437466 4.302694 2.894476 2.211015 2.872929 1.097884 3.381348 4.226112 2.083494 4.581273 4.926388 2.540801 3.496236 4.907983 5.647263 0.000000 4.833549 3.882745 5.787216 4.947359 5.022772 2.308435 4.701944 2.173690 3.421084 2.710906 1.093540 3.917678 2.903466 2.171946 3.440766 4.222570 2.716683 6.226972 4.593296 3.640049 0.000000 8.260705 6.764123 2.348732 3.897750 7.335214 6.753528 2.622200 3.463379 2.159933 4.715461 3.916736 1.092891 5.912523 3.442379 2.190954 7.125264 6.374967 9.540926 7.654389 4.936081 5.010036 0.000000 7.288280 5.800780 6.061219 6.130317 7.334126 4.424130 5.377459 3.456585 3.893772 4.680543 2.167617 3.431904 5.224656 1.094935 2.180569 6.625429 4.932438 8.704431 6.196631 5.492658 2.489576 4.355813 0.000000 8.721271 7.029607 4.781453 5.762185 8.277031 6.326075 4.633219 3.967979 3.428571 5.441499 3.446374 2.171559 6.395517 2.184893 1.094370 7.797008 6.427515 10.123567 7.589173 5.999436 4.346090 2.530766 2.521089 0.000000 2.129136 4.655311 8.507237 6.251526 2.731682 5.507887 7.352102 6.529543 7.505124 5.099312 7.236417 8.871062 4.101579 8.637624 9.375832 2.726216 4.667483 1.102764 5.629968 4.987948 6.828703 9.623584 9.266150 10.463689 0.000000 2.057496 4.568086 9.554106 7.361569 3.807003 4.991109 8.314221 6.983136 8.166461 5.677067 7.356684 9.433561 4.431386 8.732096 9.685963 3.312975 4.496267 1.098555 5.166915 5.846913 6.714391 10.309410 9.169104 10.738523 1.817080 0.000000 2.130628 5.148499 8.915996 6.790712 2.721166 5.201139 7.719005 6.480973 7.625764 5.080247 6.957405 8.928377 4.097117 8.357133 9.252702 2.726655 4.687711 1.102893 6.095900 4.978374 6.375959 9.779977 8.860126 10.322844 1.798486 1.817013 0.000000 4.845641 2.134249 7.649135 6.342931 6.313632 2.705671 6.555167 4.879477 5.794889 4.887618 4.590659 6.378209 4.130247 5.288218 6.153358 5.115073 2.728003 6.152993 1.102781 5.910885 4.243705 7.240042 5.474734 6.896096 6.591184 6.115262 6.916166 0.000000 3.848205 2.129489 8.619340 6.945721 5.809197 2.746009 7.418839 5.674387 6.789651 5.224071 5.506970 7.609515 4.085157 6.473521 7.470412 4.579159 2.722565 4.921789 1.102653 6.119651 4.918131 8.522618 6.665509 8.314878 5.450142 4.646629 5.740499 1.800064 0.000000 4.564100 2.057696 7.981317 6.385834 6.137041 3.802602 6.895580 5.690111 6.503275 5.348390 5.805517 7.302889 4.433815 6.673279 7.380160 5.022078 3.306211 5.629308 1.098387 6.194466 5.541643 8.058009 7.042623 8.198767 5.832479 5.507485 6.582931 1.817446 1.817744 0.000000 C12H11NO6 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 0 0 0 0 0 254.13149999999985 AuxInfo=1/0/N:18,19,14,15,11,12,10,8,13,9,16,17,7,5,6,3,4,1,2/E:(1,2)(11,12)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:30OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s4;;s7s8;s8;s8;s9;s10;s11;s12s14;s1s5s13;s2s6s13;s1;s2;s10;s11;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5498027 0.2413645 0.1968174 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= 9316 NPrTT= 48637 LenC2= 8201 LenP2D= 26600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.65D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -968.205498764542 -968.229245703976 -0.023746939434 -966.331265294254 1.897980409722 -968.339004495312 -2.007739201058 -968.505532089437 -0.166527594125 -968.359935223696 0.145596865741 -968.631496830583 -0.271561606887 -968.689179443448 -0.057682612865 -968.692348545101 -0.003169101653 -968.694697574361 -0.002349029260 -968.694752144135 -0.000054569774 -968.694801880457 -0.000049736322 -968.694818763194 -0.000016882737 -968.694836936180 -0.000018172986 -968.694839174807 -0.000002238627 -968.694952446421 -0.000113271614 -968.694951510729 0.000000935691 -968.694952517923 -0.000001007194 -968.694952735339 -0.000000217417 -968.694952857608 -0.000000122268 -968.694952865013 -0.000000007406 -968.694952865849 -0.000000000835 -968.694952865902 -0.000000000054 -968.694952865914 -0.000000000011 -968.694952866 24 9.644047709677e+02 -5.071143880085e+03 1.736212147043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735081. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 7.19D+02 1.17D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 9.75D+02 1.16D+01. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 2.32D+00 1.15D-01. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 2.01D-03 3.44D-03. 75 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 2.81D-07 4.14D-05. 16 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 3.00D-11 6.57D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 7.94D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.813 -10.589 167.348 -0.311 -17.854 105.068 496.214 -9.664 357.532 -8.345 -70.719 193.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1915.700S 2018-03-20T17:17:03.000+01:00 -18.81988 -18.81840 -18.80863 -18.80652 -18.77641 -18.76869 -14.21825 -10.04788 -10.04108 -9.98903 -9.96741 -9.95823 -9.95733 -9.95251 -9.95109 -9.94674 -9.94437 -9.94406 -9.93940 -1.11667 -1.02456 -1.01646 -0.96077 -0.94401 -0.94035 -0.83127 -0.77154 -0.75018 -0.72193 -0.67517 -0.67192 -0.65070 -0.60978 -0.57214 -0.55827 -0.54167 -0.51181 -0.49468 -0.48658 -0.47671 -0.46551 -0.45804 -0.44734 -0.43528 -0.43178 -0.42313 -0.42132 -0.41567 -0.40859 -0.40552 -0.38888 -0.37470 -0.36876 -0.36172 -0.35938 -0.35189 -0.33890 -0.31961 -0.31220 -0.29470 -0.27533 -0.27187 -0.26784 -0.26332 -0.26144 -0.25769 -0.24293 -0.24087 -0.23162 -0.14673 -0.11019 -0.06658 -0.06328 -0.05256 0.00493 0.03355 0.04544 0.04990 0.06993 0.08713 0.08844 0.09978 0.11100 0.12281 0.12764 0.13794 0.14515 0.15354 0.15828 0.16178 0.16827 0.17234 0.17917 0.18112 0.19043 0.20346 0.20790 0.20896 0.21502 0.22016 0.23211 0.23675 0.24604 0.25103 0.25635 0.26103 0.27275 0.27781 0.28924 0.29757 0.30532 0.30967 0.31807 0.32255 0.33337 0.33997 0.35193 0.35438 0.36413 0.36849 0.37640 0.37817 0.38710 0.39614 0.40193 0.41808 0.43144 0.44511 0.45531 0.45952 0.46856 0.48280 0.48792 0.50817 0.51214 0.54261 0.54924 0.55697 0.56855 0.58473 0.59135 0.61024 0.61395 0.62398 0.64824 0.66496 0.68011 0.69348 0.69680 0.72306 0.72865 0.74313 0.75601 0.78072 0.79077 0.79290 0.81199 0.82939 0.83593 0.84311 0.86532 0.87608 0.89039 0.90879 0.91908 0.93590 0.94717 0.96760 0.98680 1.00207 1.03492 1.04256 1.04551 1.05506 1.07206 1.08893 1.09522 1.12581 1.13431 1.17133 1.21983 1.24751 1.28609 1.32663 1.36906 1.42074 1.44975 1.55814 1.64481 1.70050 1.72463 1.73127 1.76759 22.23815 22.40192 22.49357 22.49833 22.50511 22.54240 22.54791 22.56571 22.63264 22.65280 22.73714 22.74651 31.33558 41.44470 41.49085 41.50511 41.53664 41.53933 41.55576 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 26 27 28 29 30 O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.273019 -0.231788 -0.201417 -0.182895 -0.233353 -0.245901 0.018041 0.314549 0.199885 -0.308247 -0.346830 -0.365046 0.177692 -0.245464 -0.207920 0.171200 0.135878 -0.501542 -0.502502 0.288923 0.304834 0.287885 0.245798 0.245986 0.247642 0.234941 0.244790 0.242084 0.246646 0.239152 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 17 18 19 O O O O O O N C C C C C C C C C C C C -0.273019 -0.231788 -0.201417 -0.182895 -0.233353 -0.245901 0.018041 0.314549 0.199885 -0.019325 -0.041997 -0.077162 0.177692 0.000335 0.038066 0.171200 0.135878 0.225831 0.225380 0.00000 3.71002497e-01 2.00254154e+00 -1.31474890e-01 2.46813230e+02 -1.05894867e+01 1.67348004e+02 -3.10933723e-01 -1.78544750e+01 1.05067696e+02 -2.1145 -0.0009 -0.0008 -0.0003 3.9212 4.4563 22.3976 29.4999 51.4683 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3628 29.4469 51.4675 53.3059 68.3911 81.9974 91.8245 99.7072 108.4584 127.1976 141.9908 178.4761 188.5626 218.0114 224.1786 272.5453 290.0832 305.1368 363.4360 386.7449 389.2769 430.6778 474.5610 518.9449 550.2874 581.7171 605.8478 645.0705 668.0921 677.6699 711.2075 734.7218 752.6477 774.4376 784.8334 791.6834 826.3705 895.8151 902.7202 927.4733 945.6669 986.5843 1007.0757 1027.7224 1044.8390 1061.4787 1109.2980 1114.2045 1138.3076 1147.2385 1150.8718 1165.4367 1174.8217 1195.8234 1205.9760 1234.4455 1299.3122 1345.1808 1366.6773 1385.1880 1420.1799 1423.3823 1434.0879 1452.4495 1453.2037 1460.8087 1462.5108 1472.1686 1568.7082 1600.9747 1607.6061 1621.4184 1644.3669 3006.6673 3007.2868 3109.2889 3111.0157 3119.5153 3145.6487 3153.5571 3155.4098 3162.4926 3173.5496 3187.5639 6.3722 6.6055 5.0873 9.1554 4.5208 4.8654 1.6704 1.2292 1.8133 4.0136 4.8684 5.0500 5.0089 6.2891 6.4933 6.4957 4.2847 6.1496 5.1001 8.3989 7.0430 4.0517 5.8456 6.0802 5.6847 5.3195 6.0832 6.9405 5.5739 7.2400 4.3908 5.0137 7.6632 6.6665 3.6804 1.7418 6.2019 2.2454 2.1427 1.5603 7.7377 1.3710 1.3424 5.1015 3.8179 2.6864 1.2682 1.2654 2.3211 1.4531 1.5053 3.6513 1.3307 2.0681 7.0735 3.2377 1.6718 2.6803 3.9708 3.7486 1.2183 1.1876 2.5719 1.0496 1.0503 1.0509 1.0538 2.4334 6.0020 8.4247 7.1670 10.2264 9.8398 1.0295 1.0294 1.1047 1.1047 1.0880 1.0873 1.1048 1.1049 1.0919 1.0969 1.0973 0.0019 0.0034 0.0079 0.0153 0.0125 0.0193 0.0083 0.0072 0.0126 0.0383 0.0578 0.0948 0.1049 0.1761 0.1923 0.2843 0.2124 0.3374 0.3969 0.7402 0.6288 0.4428 0.7756 0.9647 1.0142 1.0606 1.3156 1.7016 1.4658 1.9589 1.3085 1.5946 2.5577 2.3557 1.3357 0.6432 2.4953 1.0616 1.0288 0.7908 4.0770 0.7863 0.8021 3.1747 2.4557 1.7834 0.9195 0.9256 1.7720 1.1268 1.1747 2.9220 1.0821 1.7424 6.0612 2.9069 1.6629 2.8576 4.3698 4.2377 1.4478 1.4177 3.1164 1.3046 1.3068 1.3213 1.3281 3.1073 8.7022 12.7225 10.9131 15.8403 15.6759 5.4834 5.4849 6.2922 6.2996 6.2382 6.3391 6.4734 6.4817 6.4342 6.5091 6.5691 0.9524 2.9915 2.0130 1.3314 0.2101 1.6044 0.6519 0.3701 0.5304 2.0034 1.8297 4.4539 0.5104 0.2969 1.0825 21.3154 28.4528 3.2733 2.9812 1.0499 7.7262 0.6946 6.2378 3.6804 6.8687 4.0544 5.1411 2.1918 17.0883 32.8291 1.2458 14.7341 2.8090 19.8562 24.9959 36.4687 11.8392 2.2908 6.4748 6.0999 24.4477 6.7249 2.4758 62.1609 31.4815 6.8220 0.2922 0.0515 51.7579 4.5739 44.4572 451.9207 56.4368 169.9770 232.8041 154.5483 0.8401 95.9089 82.1511 7.3321 15.6177 29.0062 3.4201 17.3346 9.6925 11.9641 15.4711 66.3038 26.1202 170.0361 45.6212 109.6733 73.0213 36.1685 29.9119 22.2677 20.3735 3.5910 4.7021 15.4793 12.7775 5.4249 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