Gaussian 09 GINC-KIMIK2024 CBGUSER 000263694 EM64L-G09RevD.01 6-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,9,10,7,8,6,11,12,15,13,14,5,4,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:30O1O1O1NNC3CCCCC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s11;s1s4s11;s2s4s12;s3s5s12;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3760.inp" -scrdir="/scratch/" chk=000263694.chk nprocshared=4 mem=7GB #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 000263694 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 R31 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 16 16 16 13 14 15 13 14 26 15 16 27 7 8 11 9 17 18 10 19 20 10 21 22 23 24 12 13 14 15 25 28 29 30 1.206 1.21 1.2207 1.4464 1.4085 1.0167 1.3857 1.4774 1.0238 1.4965 1.5016 1.3498 1.5384 1.1038 1.1207 1.5383 1.1106 1.11 1.5424 1.1039 1.1029 1.1046 1.1024 1.5096 1.4792 1.541 1.5366 1.1227 1.1028 1.1089 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 13 13 14 15 15 16 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 6 6 12 11 11 11 14 14 15 1 1 4 2 2 4 3 3 5 5 5 5 28 28 29 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 26 26 16 27 27 8 11 11 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 13 13 14 15 25 15 25 25 4 11 11 4 12 12 5 12 12 28 29 30 29 30 30 112.3848 123.7118 123.8976 120.4858 122.5284 116.4464 110.5141 125.8042 123.6795 106.6772 112.5572 108.9188 112.2793 111.3876 105.0585 106.7848 111.1046 110.8449 112.0811 111.9941 104.1208 106.6981 110.6457 111.1973 110.7088 111.279 106.3734 106.8328 110.4503 111.3384 110.5994 111.3427 106.3323 127.5652 123.3975 109.0204 104.2017 113.9111 109.8882 112.4973 108.7812 107.4722 121.503 131.9354 106.5509 124.8736 127.3376 107.7888 121.7452 123.2337 114.8906 110.1105 110.8054 110.98 108.0187 109.0166 107.8219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 14 14 26 26 13 13 26 26 16 16 27 27 15 15 15 27 27 27 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 6 6 6 13 13 13 6 6 12 12 11 11 15 15 25 25 11 11 14 14 25 25 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 1 11 1 11 2 12 2 12 3 12 3 12 28 29 30 28 29 30 9 17 18 9 17 18 10 19 20 10 19 20 12 13 12 13 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 14 15 25 14 15 25 1 4 1 4 2 4 2 4 2 4 3 5 3 5 3 5 179.4411 -1.6168 0.2886 179.2308 -179.7767 0.248 -0.6261 179.3986 -4.3751 179.6523 -175.6492 8.3782 125.4764 6.036 -113.7235 -62.7369 177.8227 58.0631 8.2072 131.78 -112.1312 -171.2678 -47.6949 68.3938 1.7008 124.2003 -120.5362 -178.8109 -56.3114 58.9521 -0.088 178.2476 -179.4971 -1.1614 -14.787 105.7139 -136.3019 -138.532 -18.0311 99.9531 103.9524 -135.5468 -17.5625 -10.906 109.4335 -132.6694 -132.7916 -12.4521 105.445 110.606 -129.0545 -11.1574 15.8602 -104.3837 137.6209 -104.6001 135.1559 17.1605 137.3233 17.0793 -100.916 176.3702 -60.6761 59.9648 -2.1601 120.7936 -118.5655 2.5299 -176.2576 -178.8655 2.347 -178.7923 1.1822 57.3352 -122.6902 -61.6176 118.3569 22.4637 -161.631 140.7644 -43.3303 -99.5202 76.3851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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= 7750 NPrTT= 39718 LenC2= 7131 LenP2D= 23871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.36D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00286 0.00587 0.00659 0.00772 0.01047 0.01182 0.01291 0.01340 0.01579 0.01854 0.02196 0.02837 0.02991 0.03090 0.03859 0.03943 0.04423 0.04732 0.05124 0.05482 0.05650 0.05765 0.06092 0.06164 0.06424 0.06745 0.06874 0.07039 0.07219 0.07567 0.08440 0.08520 0.09004 0.10137 0.11361 0.15311 0.15896 0.16005 0.16054 0.16067 0.17469 0.20779 0.21673 0.21875 0.22327 0.23705 0.24850 0.24868 0.25164 0.25453 0.27011 0.27129 0.27523 0.27843 0.28425 0.29339 0.30586 0.31274 0.31465 0.31773 0.32331 0.32514 0.32584 0.32837 0.33200 0.33204 0.33312 0.33358 0.33379 0.33401 0.33721 0.34798 0.35525 0.36823 0.41517 0.43444 0.44807 0.47650 0.49753 0.55700 0.72345 0.96833 1.01056 RFO step: Lambda=-1.41819130D-07. 1 2 0.00090093 0.00000055 0.00000051 0.00000023 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 R31 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.37727 2.38789 2.39273 2.71906 2.62564 1.93242 2.59907 2.77437 1.94683 2.87174 2.88227 2.58701 2.93201 2.09076 2.09328 2.93572 2.08452 2.09677 2.93092 2.09223 2.08559 2.09119 2.08562 2.87729 2.80024 2.91721 2.96967 2.09629 2.08833 2.08127 2.08934 1.98997 2.13762 2.15556 2.13369 2.05092 2.09057 1.90401 2.19191 2.18707 1.82798 1.96930 1.88300 1.99165 1.94137 1.84978 1.82832 1.95860 1.90615 1.99796 1.93702 1.83652 1.79973 1.92562 1.96217 1.92020 1.97416 1.88168 1.81178 1.91799 1.96310 1.91626 1.97475 1.87956 2.22856 2.15916 1.89402 1.81657 2.01770 1.95202 1.95117 1.88079 1.84365 2.14517 2.28777 1.84992 2.19801 2.21287 1.87208 2.16935 2.13170 1.98103 1.93390 1.88690 1.93903 1.90538 1.89871 1.89938 -3.12840 -0.01161 0.00348 3.12027 3.13479 -0.02852 0.00302 3.12290 -0.01989 -3.11165 -3.02542 0.16601 2.16963 0.08232 -2.00071 -1.11102 3.08485 1.00182 0.25703 2.43322 -1.81257 -2.86393 -0.68775 1.34966 0.15872 2.33647 -1.91723 -3.00344 -0.82569 1.20380 -0.01328 3.06370 -3.13098 -0.05400 -0.56946 1.48069 -2.70139 -2.73140 -0.68125 1.41985 1.46018 -2.77286 -0.67175 -0.51176 1.53677 -2.65266 -2.66438 -0.61585 1.47791 1.54324 -2.69141 -0.59765 0.66856 -1.38117 2.80175 -1.38539 2.84806 0.74779 2.79242 0.74269 -1.35758 3.02247 -1.11391 0.99677 -0.06244 2.08436 -2.08814 0.07381 -3.04015 -3.12170 0.04753 -3.10855 0.05499 0.98491 -2.13473 -1.03352 2.13002 0.33736 -2.85285 2.41132 -0.77889 -1.83088 1.26209 -0.00001 -0.00001 0.00002 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00007 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00007 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00009 0.00005 -0.00014 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00006 -0.00004 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00002 0.00008 -0.00002 0.00002 -0.00006 0.00003 -0.00005 0.00004 -0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00010 -0.00003 -0.00003 0.00002 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0.00003 0.00005 0.00004 -0.00010 0.00027 -0.00043 0.00030 -0.00006 -0.00001 0.00005 -0.00007 0.00007 -0.00007 0.00000 0.00022 0.00008 -0.00028 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00005 0.00019 -0.00057 0.00070 -0.00007 0.00075 0.00088 0.00023 0.00037 0.00007 -0.00039 -0.00017 -0.00063 -0.00088 -0.00084 -0.00089 -0.00064 -0.00060 -0.00064 -0.00036 -0.00075 -0.00062 -0.00080 -0.00119 -0.00106 0.00072 0.00052 0.00057 0.00115 0.00095 0.00101 0.00042 0.00039 -0.00009 -0.00012 -0.00014 -0.00041 -0.00034 0.00028 0.00002 0.00009 -0.00008 -0.00034 -0.00027 -0.00078 -0.00104 -0.00090 -0.00059 -0.00085 -0.00071 -0.00059 -0.00085 -0.00070 0.00062 0.00095 0.00079 0.00088 0.00121 0.00105 0.00092 0.00125 0.00109 0.00043 -0.00014 -0.00007 0.00046 -0.00011 -0.00004 -0.00080 0.00005 -0.00084 0.00002 -0.00066 -0.00079 -0.00031 -0.00045 -0.00019 -0.00032 -0.00111 -0.00066 -0.00145 -0.00100 -0.00134 -0.00089 2.37725 2.38788 2.39275 2.71914 2.62568 1.93243 2.59907 2.77438 1.94681 2.87198 2.88212 2.58698 2.93191 2.09079 2.09331 2.93573 2.08456 2.09675 2.93089 2.09234 2.08553 2.09126 2.08557 2.87720 2.80026 2.91715 2.96979 2.09623 2.08832 2.08127 2.08934 1.98998 2.13750 2.15567 2.13373 2.05088 2.09060 1.90406 2.19168 2.18725 1.82782 1.96911 1.88301 1.99151 1.94166 1.84997 1.82817 1.95857 1.90634 1.99790 1.93713 1.83648 1.79970 1.92548 1.96240 1.92005 1.97423 1.88169 1.81163 1.91781 1.96328 1.91618 1.97485 1.87968 2.22847 2.15919 1.89407 1.81661 2.01760 1.95229 1.95075 1.88109 1.84359 2.14516 2.28782 1.84985 2.19808 2.21280 1.87209 2.16957 2.13178 1.98075 1.93391 1.88689 1.93902 1.90535 1.89871 1.89943 -3.12821 -0.01219 0.00418 3.12020 3.13553 -0.02764 0.00326 3.12327 -0.01982 -3.11204 -3.02559 0.16538 2.16875 0.08147 -2.00160 -1.11166 3.08425 1.00118 0.25667 2.43246 -1.81319 -2.86473 -0.68894 1.34860 0.15943 2.33698 -1.91666 -3.00229 -0.82474 1.20481 -0.01286 3.06409 -3.13106 -0.05412 -0.56960 1.48028 -2.70173 -2.73111 -0.68124 1.41994 1.46011 -2.77320 -0.67202 -0.51254 1.53573 -2.65356 -2.66497 -0.61670 1.47720 1.54266 -2.69226 -0.59836 0.66919 -1.38022 2.80254 -1.38451 2.84927 0.74884 2.79335 0.74394 -1.35648 3.02291 -1.11405 0.99670 -0.06198 2.08425 -2.08819 0.07301 -3.04010 -3.12253 0.04754 -3.10921 0.05420 0.98460 -2.13518 -1.03371 2.12970 0.33625 -2.85350 2.40987 -0.77989 -1.83223 1.26120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000021 0.003737 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.663320e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 16 16 16 13 14 15 13 14 26 15 16 27 7 8 11 9 17 18 10 19 20 10 21 22 23 24 12 13 14 15 25 28 29 30 1.258 1.2636 1.2662 1.4389 1.3894 1.0226 1.3754 1.4681 1.0302 1.5197 1.5252 1.369 1.5516 1.1064 1.1077 1.5535 1.1031 1.1096 1.551 1.1072 1.1036 1.1066 1.1037 1.5226 1.4818 1.5437 1.5715 1.1093 1.1051 1.1014 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 13 13 14 15 15 16 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 6 6 12 11 11 11 14 14 15 1 1 4 2 2 4 3 3 5 5 5 5 28 28 29 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 26 26 16 27 27 8 11 11 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 13 13 14 15 25 15 25 25 4 11 11 4 12 12 5 12 12 28 29 30 29 30 30 114.0167 122.4765 123.5042 122.2514 117.5089 119.781 109.0916 125.5873 125.3096 104.7353 112.8323 107.8879 114.1133 111.2322 105.9847 104.7552 112.2196 109.2143 114.4746 110.9831 105.2248 103.117 110.33 112.4239 110.0196 113.1108 107.8125 103.8073 109.8929 112.4774 109.7938 113.145 107.6907 127.687 123.7106 108.5194 104.0818 115.6056 111.8426 111.794 107.7615 105.6336 122.9089 131.0797 105.9925 125.9364 126.788 107.2626 124.2944 122.1372 113.5048 110.8044 108.1113 111.0985 109.1701 108.7881 108.8267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 14 14 26 26 13 13 26 26 16 16 27 27 15 15 15 27 27 27 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 6 6 6 13 13 13 6 6 12 12 11 11 15 15 25 25 11 11 14 14 25 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 1 11 1 11 2 12 2 12 3 12 3 12 28 29 30 28 29 30 9 17 18 9 17 18 10 19 20 10 19 20 12 13 12 13 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 14 15 25 14 15 25 1 4 1 4 2 4 2 4 2 4 3 5 3 5 3 -179.2439 -0.6653 0.1995 178.7781 179.6101 -1.634 0.1733 178.9292 -1.1395 -178.2844 -173.3437 9.5115 124.3109 4.7163 -114.6322 -63.6569 176.7486 57.4001 14.7267 139.413 -103.8524 -164.0912 -39.4049 77.3297 9.0937 133.8697 -109.8494 -172.0843 -47.3083 68.9726 -0.7608 175.5369 -179.3919 -3.0942 -32.6274 84.8372 -154.7783 -156.4975 -39.0329 81.3517 83.6624 -158.873 -38.4884 -29.3218 88.0504 -151.9861 -152.6577 -35.2855 84.678 88.4213 -154.2065 -34.243 38.3059 -79.1353 160.5285 -79.3771 163.1817 42.8455 159.994 42.5528 -77.7834 173.175 -63.8226 57.1108 -3.5776 119.4249 -119.6418 4.2292 -174.1876 -178.86 2.7231 -178.107 3.1508 56.4311 -122.3111 -59.2166 122.0412 19.3294 -163.4561 138.1585 -44.6271 -104.9019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:16,9,10,7,8,6,11,12,15,13,14,5,4,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:30O1O1O1NNC3CCCCC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s11;s1s4s11;s2s4s12;s3s5s12;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.595338 0.000000 4.999088 4.291349 0.000000 2.317273 2.323119 4.342339 0.000000 5.722317 2.868201 2.278206 4.113032 0.000000 3.037199 4.882828 3.065490 3.640016 4.579243 0.000000 4.533091 5.613145 2.888382 4.865666 4.643538 1.496534 0.000000 2.928202 6.077109 4.343642 4.401396 5.995348 1.501623 2.463638 0.000000 5.215584 7.066335 4.258289 6.059341 6.160858 2.434655 1.538362 2.473750 0.000000 4.460279 7.316102 4.870744 5.851859 6.798449 2.440330 2.471670 1.538263 1.542417 0.000000 2.454997 3.588809 2.877638 2.345051 3.773481 1.349778 2.534752 2.514905 3.741541 3.741360 0.000000 3.621466 2.469884 2.430454 2.384303 2.464427 2.566223 3.145694 3.951155 4.615486 4.992466 1.509638 0.000000 1.206022 3.529620 4.040633 1.446436 4.570926 2.491595 3.902974 2.996868 4.890299 4.489512 1.479219 2.433648 0.000000 3.501420 1.209951 3.624179 1.408547 2.888659 3.730161 4.601681 4.875201 6.000358 6.147193 2.407306 1.540988 2.372330 0.000000 4.688735 3.108394 1.220714 3.524292 1.385683 3.221773 3.344828 4.630209 4.854626 5.418904 2.553506 1.536554 3.574329 2.558843 0.000000 6.945482 4.182852 2.788763 5.454521 1.477364 5.643333 5.490835 7.008547 6.920786 7.642689 5.018690 3.853771 5.852725 4.306152 2.485934 0.000000 5.041067 5.393903 3.136180 5.000971 4.459685 2.173775 1.103792 3.303207 2.207359 3.353711 2.842043 3.033091 4.261976 4.513427 3.329528 5.371255 0.000000 5.008448 5.649106 2.113321 5.134197 4.153969 2.140851 1.120729 3.149446 2.209084 3.119034 2.913374 3.242094 4.300279 4.724717 2.909939 4.754959 1.765552 0.000000 2.634690 6.224209 4.507325 4.371493 6.177269 2.165490 3.249005 1.110618 3.327859 2.210018 2.840215 4.296371 2.956348 5.024862 4.845293 7.113293 4.184809 3.654690 0.000000 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2.982153 3.379834 4.365473 4.868768 3.160121 5.087183 1.768077 0.000000 2.595032 6.326121 4.664189 4.384412 6.320476 2.194443 3.329931 1.103083 3.410336 2.247244 2.866447 4.350253 2.965470 5.068647 4.996642 7.348502 4.265926 3.679633 0.000000 2.885762 6.367206 5.312936 4.519431 6.686720 2.161333 3.143527 1.109564 2.939865 2.208857 2.949085 4.386676 3.158261 5.131763 5.402832 7.882543 3.809083 3.956358 1.758054 0.000000 5.435345 7.300947 5.277024 6.241801 6.789374 2.891076 2.196986 2.841298 1.107161 2.192498 4.089499 4.944410 5.139946 6.224196 5.574465 7.769703 2.484432 3.099522 3.915087 2.920516 0.000000 6.256881 7.903612 4.870061 6.997403 6.756775 3.388042 2.220749 3.424895 1.103645 2.228741 4.673699 5.403490 5.893781 6.851476 5.537644 7.447973 2.762095 2.468264 4.284438 3.991263 1.786452 0.000000 4.956227 7.732902 4.728565 6.277991 6.868564 2.920497 2.821847 2.192695 2.189181 1.106608 4.167878 5.340376 4.963125 6.536502 5.509363 7.603442 3.897625 2.845268 2.466416 3.084477 3.090591 2.474222 0.000000 5.071315 8.299229 5.998597 6.669361 7.893258 3.385182 3.415526 2.223174 2.229178 1.103664 4.667850 5.973977 5.284194 7.070475 6.532837 8.822266 4.295068 3.943330 2.788355 2.448814 2.480235 2.733291 1.784635 0.000000 4.394107 2.830076 3.058036 3.102950 2.786498 2.950896 3.176514 4.403865 4.569736 5.240798 2.192191 1.109306 3.202245 2.158337 2.153992 4.156996 2.615047 3.545489 4.960379 4.639636 4.691981 5.297266 5.708872 6.152818 0.000000 2.678427 2.700885 5.267705 1.022592 4.835474 4.580146 5.874567 5.230924 6.968246 6.720439 3.312446 3.351360 2.167060 2.131852 4.427839 6.128895 5.964727 6.217495 5.030227 5.183598 7.135455 7.953591 7.104004 7.427408 4.035700 0.000000 5.787446 2.036626 3.225719 3.777966 1.030219 5.036662 5.288814 6.478374 6.831262 7.352905 4.002756 2.540588 4.560699 2.457049 2.064439 2.172384 4.878883 5.131264 6.699312 6.921333 7.201876 7.392730 7.509148 8.380448 2.746653 4.399247 0.000000 7.907251 4.609813 3.676238 6.195067 2.128184 6.452389 6.165365 7.912744 7.646531 8.381190 5.814733 4.486268 6.706583 4.936253 3.241399 1.105097 5.711716 5.639384 8.191216 8.570071 8.173565 7.860792 8.314319 9.464490 4.523396 6.881800 2.583584 0.000000 7.117972 4.884416 2.410501 5.821166 2.091346 5.549702 5.285655 6.874475 6.711858 7.246646 5.091231 4.099061 6.032634 4.807275 2.548733 1.101363 5.135225 4.541262 7.028670 7.690011 7.430455 6.877937 6.997593 8.348802 4.453291 6.583068 3.026042 1.798213 0.000000 7.346704 4.272044 3.591740 5.644873 2.132243 6.460256 6.521854 7.799026 8.031043 8.450030 5.655109 4.476803 6.247487 4.595665 3.190223 1.105629 6.325865 5.937441 7.834477 8.504338 8.667216 8.358088 8.275387 9.545781 4.916551 6.186680 2.554162 1.797409 1.794807 0.000000 0.7441586 0.3959386 0.2814200 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= 185 185 185 185 185 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 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= 7750 NPrTT= 39718 LenC2= 7105 LenP2D= 23728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.89D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -761.410742199514 -761.156025930900 0.254716268614 -761.691319166586 -0.535293235686 -761.745517118849 -0.054197952264 -761.801785914524 -0.056268795675 -761.812980004976 -0.011194090452 -761.814900293282 -0.001920288305 -761.815019648459 -0.000119355177 -761.815030300521 -0.000010652062 -761.815031500174 -0.000001199653 -761.815068816002 -0.000037315829 -761.815068945986 -0.000000129984 -761.815069017442 -0.000000071456 -761.815069123487 -0.000000106045 -761.815069132226 -0.000000008739 -761.815069132736 -0.000000000510 -761.815069132787 -0.000000000052 -761.815069132770 0.000000000018 -761.815069132772 -0.000000000002 -761.815069133 19 7.589602114530e+02 -4.023962566017e+03 1.381044101041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.54021069e-02 -7.00577103e-01 -5.57123445e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.047017798 0.055428846 0.031665269 0.071535354 -0.009920253 -0.022985839 -0.041248930 -0.029380208 0.040379737 -0.005558107 -0.023041545 -0.004334436 0.003848635 -0.008835944 0.007530677 -0.007115985 -0.000828253 0.000542064 0.002150961 -0.016418899 0.005344803 -0.005231985 0.012527412 0.006896525 -0.007541022 -0.006934122 -0.006350987 -0.009325819 0.000345634 0.005936916 0.013235750 0.007433622 -0.000185539 -0.005247619 0.005794936 -0.010260014 0.045384048 -0.041374234 -0.027733607 -0.060890888 0.019188237 0.019220490 0.050005257 0.015717309 -0.034404432 -0.002602795 -0.002484378 -0.000208208 0.002299522 -0.000340708 -0.002176364 -0.003238548 0.007593359 -0.005644032 0.000211292 -0.000041193 -0.003372215 0.001536658 -0.001410116 0.000619068 -0.000497467 0.000872731 -0.001336135 -0.000448005 -0.001059797 -0.000469789 0.000690898 -0.000290087 0.000463184 -0.001411609 0.000437027 0.000176204 0.004921932 0.001259631 0.006912027 0.001855332 0.003780337 0.000740462 -0.004825562 0.006390288 -0.002302830 0.001645301 -0.001112906 -0.000773241 0.000852165 0.005863894 -0.004460595 0.002029032 0.000839379 0.000570840 0.071535354 0.018707028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.834446716140 -761.834472664575 -0.000025948435 -761.834472595542 0.000000069033 -761.834472745076 -0.000000149534 -761.834472787821 -0.000000042745 -761.834472792257 -0.000000004436 -761.834472792686 -0.000000000429 -761.834472792750 -0.000000000064 -761.834472792742 0.000000000008 -761.834472793 9 7.582373328259e+02 -3.999117878840e+03 1.368964300720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.775201 -18.760883 -18.742434 -14.060828 -14.030721 -10.037736 -10.024459 -10.014519 -9.948998 -9.940093 -9.930611 -9.926621 -9.901942 -9.900795 -9.898516 -9.896643 -0.989755 -0.966911 -0.954598 -0.883420 -0.848620 -0.783435 -0.745221 -0.684414 -0.651814 -0.646995 -0.622425 -0.580071 -0.562297 -0.534284 -0.520877 -0.480644 -0.479218 -0.453315 -0.443516 -0.438651 -0.428646 -0.416413 -0.402591 -0.392037 -0.384188 -0.375019 -0.370651 -0.360960 -0.359802 -0.346852 -0.340022 -0.335193 -0.327387 -0.316068 -0.303535 -0.300890 -0.285508 -0.261590 -0.247981 -0.232461 -0.223089 -0.220831 -0.212146 -0.093556 -0.059903 -0.027895 0.028604 0.056422 0.072764 0.078951 0.085423 0.099729 0.103731 0.112813 0.121661 0.125928 0.128929 0.137205 0.143138 0.150454 0.156213 0.163704 0.169926 0.177221 0.184639 0.191849 0.194211 0.197868 0.207646 0.212743 0.218909 0.225984 0.231207 0.240803 0.249537 0.259734 0.273432 0.276585 0.284383 0.290188 0.295847 0.310576 0.316479 0.323633 0.333611 0.338177 0.353019 0.361017 0.364717 0.368492 0.385560 0.391678 0.401680 0.405583 0.424739 0.433815 0.447834 0.449269 0.464179 0.471732 0.473917 0.491343 0.504859 0.509091 0.512147 0.534769 0.548503 0.559146 0.574118 0.583633 0.595746 0.614632 0.635477 0.649515 0.686813 0.720060 0.744787 0.755719 0.776128 0.796152 0.815210 0.837335 0.848110 0.857663 0.871205 0.876365 0.899051 0.910819 0.915867 0.942374 0.948805 0.982390 0.984391 0.995530 1.023390 1.041036 1.049363 1.066842 1.090690 1.100887 1.109039 1.124786 1.141395 1.165959 1.199684 1.231325 1.258406 1.275440 1.334398 1.384924 1.401986 1.415523 1.433920 1.657740 1.693537 1.735446 22.321695 22.428811 22.495637 22.539269 22.543368 22.574902 22.614453 22.647463 22.652769 22.681911 22.800766 31.459030 31.481000 41.525127 41.547722 41.563269 29.117242 29.117110 29.117441 22.043143 22.045692 15.956980 15.956135 15.957872 15.954517 15.954964 15.958057 15.952667 15.955987 15.956420 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1.821272 2.428833 2.290095 2.199140 2.521872 2.376213 2.510420 2.516681 2.147903 2.449255 2.546984 3.023385 2.720915 2.672310 2.864304 2.860661 2.701120 2.809174 3.029653 2.870358 2.987263 2.951154 2.985894 2.869294 2.932086 3.029975 2.935834 2.594568 2.589736 2.551924 2.660109 2.595514 2.655858 2.944645 2.816450 2.726302 2.771611 3.233167 2.786611 3.130433 3.400197 3.456796 3.018843 3.076747 5.142262 5.166804 5.197550 57.411606 57.402782 57.397039 57.395994 57.406972 57.400580 57.410859 57.402139 57.383142 57.373094 57.407795 80.074904 80.073141 105.843760 105.844477 105.842666 7.582373328259D+02 PT2845.200S Tue Mar 6 10:59:49 2018 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.189965 -0.201827 -0.247734 -0.414481 -0.396017 0.300629 -0.560462 -0.536440 -0.462867 -0.453694 0.129859 -0.487187 0.087057 0.141551 0.270488 -0.620228 0.223857 0.304244 0.257432 0.247587 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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0.18207 0.51185 0.26945 0.50018 0.21309 0.50729 0.22696 0.50504 0.25864 0.51425 0.27730 0.51457 0.25961 0.51374 0.26880 0.51485 0.26124 0.50294 0.20524 0.48234 0.17135 0.47696 0.16607 0.51096 0.25963 0.50449 0.22571 0.51040 0.25743 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.222718 -0.246782 -0.272173 -0.381726 -0.375197 0.359055 -0.548848 -0.531671 -0.441943 -0.436352 0.102504 -0.489171 0.075255 0.158587 0.254259 -0.612696 0.218697 0.286727 0.265753 0.236320 0.208451 0.225821 0.217465 0.223909 0.291820 0.346316 0.356962 0.229412 0.269799 0.232164 0.00000 1.34477425e-04 -7.14332662e-01 -6.90670921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -1.8157 -1.7555 2.5256 -86.5877 -95.7776 -95.5643 -1.1380 4.6618 1.3608 6.0555 -3.1344 -2.9211 -1.1380 4.6618 1.3608 9.2221 45.9325 25.8775 53.6917 -8.3177 29.1223 4.8086 20.7965 -3.8428 5.2798 -3150.5906 -1653.2616 -321.2007 21.4688 139.7413 170.0197 3.9894 78.1724 41.7011 -699.7844 -601.8623 -338.4713 12.4266 34.9015 37.7687 0 -761.8344728 7.413E-9 4.018E-5 4.5021441,-2.3303471,-2.171797,-0.8460473,3.4659528,1.0117144 C01 [X(C11H14N2O3)] 0.0001345 -0.7143327 -0.6906709 @ 0.000002226 0.000006024 -0.000028556 -0.000002396 -0.000018930 0.000037314 -0.000027272 0.000000185 0.000015763 0.000001355 -0.000008245 -0.000029033 0.000040196 0.000084349 -0.000035561 -0.000029920 0.000106332 0.000035287 -0.000013871 -0.000099353 -0.000035779 0.000026373 -0.000016058 -0.000052604 0.000033919 -0.000060104 0.000057594 -0.000063727 0.000037559 -0.000054307 0.000047751 -0.000066483 -0.000023485 -0.000047063 0.000090271 -0.000139915 -0.000032852 0.000029161 0.000141885 0.000052478 -0.000045857 0.000041859 -0.000015953 -0.000072203 0.000052147 0.000009219 -0.000006526 0.000010192 0.000001218 0.000026738 -0.000016384 -0.000000442 -0.000001160 0.000010010 -0.000004773 0.000000851 0.000009264 0.000001682 0.000009046 0.000019497 0.000000204 0.000030380 -0.000050156 0.000001743 0.000022668 -0.000032848 0.000017366 -0.000020473 0.000017753 0.000019503 -0.000009706 -0.000003649 0.000014823 -0.000013365 0.000032220 -0.000001682 0.000021311 0.000020164 -0.000020212 -0.000018255 0.000007588 -0.000006950 -0.000001905 0.000001342 -0.000005302 -0.000002749 -0.000007840 0.000002359 -0.000003505 0.000000237 208.12929999999994 AuxInfo=1/0/N:16,9,10,7,8,6,11,12,15,13,14,5,4,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:30O1O1O1NNC3CCCCC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s11;s1s4s11;s2s4s12;s3s5s12;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000263694 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,9,10,7,8,6,11,12,15,13,14,5,4,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:30O1O1O1NNC3CCCCC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s11;s1s4s11;s2s4s12;s3s5s12;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2993.inp" -scrdir="/scratch/" chk=000263694-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 000263694 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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| 0.000206 0.000064 0.015428 0.004030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.888442e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.0818064278 188 440 188 59 59 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 0 208.12929999999994 AuxInfo=1/0/N:16,9,10,7,8,6,11,12,15,13,14,5,4,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:30O1O1O1NNC3CCCCC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s11;s1s4s11;s2s4s12;s3s5s12;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.699756 0.000000 5.072556 4.354097 0.000000 2.370604 2.363907 4.344027 0.000000 5.797083 2.849193 2.336081 4.091753 0.000000 3.075116 4.958867 3.187572 3.647376 4.654615 0.000000 4.593521 5.688496 3.080354 4.882994 4.744494 1.519660 0.000000 2.996839 6.197642 4.466466 4.464649 6.102057 1.525228 2.480305 0.000000 5.225179 7.106010 4.516792 6.037314 6.294391 2.432308 1.551550 2.443154 0.000000 4.542255 7.395031 4.896092 5.894090 6.825936 2.438583 2.430032 1.553515 1.550974 0.000000 2.495645 3.650523 2.946898 2.332596 3.809691 1.368984 2.569984 2.571801 3.748796 3.766330 0.000000 3.676546 2.513192 2.487906 2.363597 2.466822 2.596349 3.184367 4.015162 4.632980 5.008969 1.522599 0.000000 1.257999 3.583802 4.078618 1.438865 4.590274 2.514291 3.942645 3.073721 4.893564 4.554348 1.481826 2.438727 0.000000 3.554041 1.263617 3.665517 1.389431 2.885330 3.757376 4.637886 4.944735 5.999605 6.181155 2.417675 1.543720 2.372387 0.000000 4.780567 3.136412 1.266176 3.522551 1.375368 3.325802 3.476822 4.756468 5.018188 5.462421 2.618402 1.571483 3.616755 2.579532 0.000000 7.058614 4.126187 2.878977 5.443145 1.468136 5.774681 5.658671 7.179029 7.164219 7.726264 5.090150 3.867135 5.903449 4.298407 2.490405 0.000000 5.095372 5.369381 3.223561 4.959813 4.423171 2.199607 1.106380 3.367702 2.243658 3.412856 2.839622 2.990933 4.268605 4.467595 3.340657 5.375231 0.000000 5.065197 5.850495 2.404584 5.218882 4.408853 2.137872 1.107715 3.078972 2.208884 2.883572 2.982153 3.379834 4.365473 4.868768 3.160121 5.087183 1.768076 0.000000 2.595032 6.326121 4.664188 4.384411 6.320476 2.194443 3.329931 1.103083 3.410336 2.247243 2.866447 4.350253 2.965470 5.068646 4.996642 7.348501 4.265925 3.679633 0.000000 2.885761 6.367205 5.312936 4.519430 6.686719 2.161333 3.143527 1.109564 2.939866 2.208857 2.949085 4.386676 3.158261 5.131762 5.402832 7.882542 3.809083 3.956357 1.758053 0.000000 5.435345 7.300946 5.277024 6.241801 6.789373 2.891076 2.196986 2.841298 1.107162 2.192498 4.089498 4.944410 5.139946 6.224196 5.574465 7.769703 2.484432 3.099521 3.915087 2.920516 0.000000 6.256881 7.903612 4.870061 6.997403 6.756775 3.388043 2.220749 3.424896 1.103645 2.228742 4.673699 5.403491 5.893782 6.851477 5.537644 7.447973 2.762094 2.468264 4.284439 3.991263 1.786452 0.000000 4.956227 7.732902 4.728565 6.277991 6.868564 2.920497 2.821847 2.192695 2.189181 1.106608 4.167878 5.340377 4.963126 6.536502 5.509363 7.603442 3.897625 2.845268 2.466416 3.084477 3.090591 2.474223 0.000000 5.071315 8.299229 5.998597 6.669361 7.893258 3.385182 3.415527 2.223174 2.229178 1.103664 4.667849 5.973977 5.284194 7.070475 6.532836 8.822266 4.295068 3.943330 2.788355 2.448814 2.480235 2.733291 1.784635 0.000000 4.394107 2.830076 3.058037 3.102950 2.786498 2.950896 3.176514 4.403864 4.569736 5.240798 2.192191 1.109306 3.202245 2.158337 2.153992 4.156996 2.615048 3.545489 4.960378 4.639635 4.691981 5.297266 5.708872 6.152818 0.000000 2.678427 2.700884 5.267704 1.022591 4.835473 4.580146 5.874567 5.230924 6.968246 6.720438 3.312446 3.351360 2.167059 2.131852 4.427839 6.128895 5.964727 6.217494 5.030227 5.183597 7.135455 7.953591 7.104004 7.427408 4.035700 0.000000 5.787445 2.036626 3.225719 3.777966 1.030219 5.036662 5.288813 6.478373 6.831261 7.352904 4.002755 2.540588 4.560698 2.457049 2.064440 2.172384 4.878883 5.131264 6.699311 6.921332 7.201876 7.392730 7.509148 8.380448 2.746653 4.399246 0.000000 7.907251 4.609814 3.676238 6.195068 2.128185 6.452389 6.165365 7.912743 7.646531 8.381190 5.814734 4.486268 6.706583 4.936254 3.241399 1.105097 5.711716 5.639384 8.191216 8.570071 8.173565 7.860792 8.314319 9.464490 4.523396 6.881800 2.583584 0.000000 7.117971 4.884416 2.410501 5.821166 2.091346 5.549702 5.285655 6.874475 6.711858 7.246646 5.091231 4.099060 6.032634 4.807275 2.548733 1.101362 5.135225 4.541262 7.028670 7.690010 7.430456 6.877938 6.997593 8.348802 4.453291 6.583068 3.026042 1.798214 0.000000 7.346704 4.272044 3.591739 5.644873 2.132243 6.460256 6.521854 7.799025 8.031042 8.450029 5.655109 4.476803 6.247487 4.595665 3.190222 1.105628 6.325865 5.937441 7.834477 8.504338 8.667215 8.358088 8.275387 9.545781 4.916550 6.186680 2.554162 1.797409 1.794806 0.000000 C11H14N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,9,10,7,8,6,11,12,15,13,14,5,4,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:30O1O1O1NNC3CCCCC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s11;s1s4s11;s2s4s12;s3s5s12;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7441585 0.3959387 0.2814201 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= 7750 NPrTT= 39718 LenC2= 7105 LenP2D= 23728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.89D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -761.424158132800 -760.989526583742 0.434631549058 -761.538092301355 -0.548565717614 -761.781228416279 -0.243136114924 -761.765609490454 0.015618925825 -761.831459775342 -0.065850284888 -761.834334560532 -0.002874785190 -761.834456455366 -0.000121894834 -761.834508974890 -0.000052519523 -761.834515967734 -0.000006992844 -761.834445771722 0.000070196013 -761.834445571739 0.000000199983 -761.834446113883 -0.000000542144 -761.834446177653 -0.000000063770 -761.834446234350 -0.000000056698 -761.834446236933 -0.000000002583 -761.834446237041 -0.000000000108 -761.834446237071 -0.000000000030 -761.834446237081 -0.000000000010 -761.834446237 19 7.582374188023e+02 -3.999118244115e+03 1.368964572648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208720. 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= 17766 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= 8.18D-15 1.08D-09 XBig12= 3.20D+02 8.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.61D+02 1.86D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 2.66D-01 6.85D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 1.90D-04 1.24D-03. 60 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 3.06D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 2.64D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 9.06D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.37D-14 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.108 -6.318 145.509 -10.478 -5.534 92.445 332.328 -22.918 265.904 -47.267 -11.264 169.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1634.400S Tue Mar 6 11:06:48 2018 -18.77520 -18.76088 -18.74243 -14.06082 -14.03073 -10.03773 -10.02445 -10.01452 -9.94899 -9.94009 -9.93062 -9.92662 -9.90194 -9.90079 -9.89851 -9.89664 -0.98975 -0.96691 -0.95460 -0.88342 -0.84862 -0.78343 -0.74522 -0.68441 -0.65181 -0.64700 -0.62242 -0.58007 -0.56229 -0.53429 -0.52088 -0.48064 -0.47922 -0.45331 -0.44351 -0.43865 -0.42864 -0.41641 -0.40259 -0.39204 -0.38419 -0.37502 -0.37065 -0.36096 -0.35980 -0.34685 -0.34002 -0.33519 -0.32738 -0.31607 -0.30353 -0.30089 -0.28551 -0.26159 -0.24798 -0.23245 -0.22309 -0.22083 -0.21214 -0.09355 -0.05989 -0.02788 0.02861 0.05643 0.07277 0.07895 0.08543 0.09973 0.10373 0.11282 0.12167 0.12594 0.12894 0.13722 0.14312 0.15046 0.15622 0.16371 0.16991 0.17723 0.18464 0.19186 0.19422 0.19787 0.20767 0.21275 0.21890 0.22599 0.23122 0.24083 0.24953 0.25975 0.27345 0.27659 0.28440 0.29021 0.29586 0.31058 0.31650 0.32364 0.33364 0.33820 0.35305 0.36102 0.36473 0.36852 0.38561 0.39167 0.40168 0.40562 0.42473 0.43381 0.44784 0.44928 0.46419 0.47181 0.47393 0.49136 0.50488 0.50911 0.51218 0.53479 0.54851 0.55919 0.57412 0.58363 0.59575 0.61466 0.63548 0.64952 0.68679 0.72006 0.74479 0.75573 0.77611 0.79617 0.81521 0.83738 0.84812 0.85767 0.87121 0.87636 0.89906 0.91082 0.91588 0.94238 0.94880 0.98240 0.98439 0.99553 1.02339 1.04104 1.04937 1.06684 1.09070 1.10089 1.10905 1.12480 1.14143 1.16596 1.19967 1.23132 1.25845 1.27546 1.33439 1.38496 1.40200 1.41553 1.43392 1.65776 1.69356 1.73545 22.32170 22.42882 22.49564 22.53927 22.54337 22.57491 22.61446 22.64747 22.65277 22.68191 22.80077 31.45903 31.48100 41.52513 41.54773 41.56328 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.222771 -0.246833 -0.272248 -0.381801 -0.375193 0.359146 -0.548961 -0.531647 -0.441984 -0.436316 0.102458 -0.489200 0.075346 0.158805 0.254367 -0.612781 0.218694 0.286758 0.265724 0.236310 0.208457 0.225837 0.217449 0.223897 0.291774 0.346321 0.356960 0.229427 0.269823 0.232182 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 C C C C C C C C C C C -0.222771 -0.246833 -0.272248 -0.035480 -0.018233 0.359146 -0.043509 -0.029613 -0.007691 0.005029 0.102458 -0.197426 0.075346 0.158805 0.254367 0.118651 0.00000 -1.67865148e-01 -6.41454121e-01 7.40374899e-01 1.87107901e+02 -6.31769501e+00 1.45509033e+02 -1.04782313e+01 -5.53425799e+00 9.24454059e+01 -21.9291 -10.8330 -0.0008 -0.0008 -0.0004 2.3879 44.9804 57.2387 65.9743 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 44.7375 57.1754 65.9593 90.9900 92.5025 120.5505 135.0891 151.3878 173.9072 210.7075 238.5768 268.1921 305.3017 318.0715 350.2294 380.2196 406.5866 468.9417 540.4496 579.5175 587.0608 612.4045 640.6520 663.4438 704.1996 732.9291 749.9100 763.5879 790.4230 822.2582 855.1367 869.9748 900.8743 905.6431 913.6267 952.5603 959.2907 998.8034 1034.7822 1049.3486 1094.1543 1119.0272 1134.3183 1148.2851 1151.1237 1174.0940 1177.6991 1198.5571 1213.6389 1219.7138 1234.5991 1249.5998 1268.4318 1289.9991 1297.3719 1311.3901 1313.1366 1315.5061 1419.1734 1430.7881 1442.6102 1468.3428 1472.1302 1480.7144 1485.4601 1542.8575 1623.1130 1643.6848 1663.6863 1680.7966 2980.9234 2983.1704 2984.2079 2988.9426 2996.8418 3002.1435 3040.7611 3064.2076 3064.5178 3069.1029 3081.2095 3114.4895 3409.5274 3556.1434 4.2459 3.8835 4.6667 2.5158 1.1422 4.4507 3.6348 4.3046 8.6585 4.1817 1.6004 4.7572 6.3630 4.4964 5.4736 6.6312 6.2197 2.8065 4.9738 2.2361 3.9316 8.3121 4.1595 2.5856 1.4608 2.5660 1.9743 2.3693 2.4855 2.9071 1.9862 5.6952 1.5313 2.5340 3.9664 2.6469 2.0646 1.3448 4.7591 1.9597 2.3774 1.2992 1.3814 1.6958 1.5206 4.9177 1.5190 1.4679 1.7059 1.5365 2.4567 3.3622 1.3679 1.5261 3.2100 1.5834 1.6063 1.7930 1.1724 1.0813 1.0792 1.1058 1.0837 1.0977 1.0464 1.5473 8.2613 7.4492 8.2544 11.2171 1.0692 1.0592 1.0550 1.0613 1.0672 1.0627 1.0985 1.1022 1.0920 1.0988 1.1040 1.0990 1.0805 1.0795 0.0050 0.0075 0.0120 0.0123 0.0058 0.0381 0.0391 0.0581 0.1543 0.1094 0.0537 0.2016 0.3494 0.2680 0.3956 0.5648 0.6058 0.3636 0.8559 0.4425 0.7983 1.8367 1.0059 0.6705 0.4268 0.8121 0.6541 0.8139 0.9149 1.1581 0.8558 2.5396 0.7322 1.2246 1.9507 1.4150 1.1194 0.7904 3.0024 1.2714 1.6769 0.9586 1.0472 1.3174 1.1872 3.9941 1.2413 1.2424 1.4804 1.3468 2.2062 3.0932 1.2967 1.4963 3.1833 1.6044 1.6319 1.8281 1.3912 1.3042 1.3232 1.4047 1.3838 1.4180 1.3604 2.1701 12.8232 11.8576 13.4610 18.6708 5.5976 5.5536 5.5357 5.5864 5.6470 5.6429 5.9842 6.0975 6.0421 6.0978 6.1753 6.2808 7.4004 8.0432 0.7550 3.0194 2.6795 0.9060 0.3510 0.8410 1.3617 3.4540 12.6909 0.4808 0.0886 9.3934 9.5307 4.6972 5.9313 8.9837 28.0092 1.5643 1.6124 0.3371 25.0680 13.3982 8.8508 16.9800 62.8305 41.7135 63.6860 110.4685 17.5837 1.7263 6.3099 3.8669 2.2074 4.0670 3.4373 17.6338 12.1966 3.5204 36.6321 6.8610 41.5960 0.7830 0.3756 76.3226 12.6920 154.6847 56.5352 0.4559 12.6834 15.3985 41.1964 47.0935 10.4094 13.1170 132.0670 5.5054 1.6253 11.4214 30.4293 6.7415 25.0673 48.3722 9.5509 5.6928 14.7783 277.9690 75.6655 353.8928 475.9352 42.3814 6.9490 56.1539 23.2970 13.0317 34.4650 39.3850 22.2006 31.3723 7.8541 32.8870 47.9266 3.7424 101.4915 66.4365 8 8 8 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