Gaussian 09 GINC-KIMIK2158 CBGUSER 000005501 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1432999999999 0 1 AuxInfo=1/0/N:17,15,14,12,11,10,13,8,7,9,16,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1/rA:29OO1NN2NN2C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s3s4s7;s7;s8;s10;s6s8;s11s12;s1;s1s2s5;s15;s10;s11;s12;s13;s14;s3;s5;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11287.inp" -scrdir="/scratch/" chk=000005501.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005501 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 3 3 3 4 4 5 5 6 7 7 7 8 8 10 10 11 11 12 12 13 14 15 15 15 17 17 17 15 16 16 5 9 23 6 9 16 24 13 8 9 10 11 13 12 18 14 19 14 20 21 22 17 25 26 27 28 29 1.4321 1.3665 1.2272 1.3565 1.4157 1.0121 1.3591 1.3507 1.3757 1.0136 1.3505 1.4028 1.3905 1.405 1.405 1.3906 1.3952 1.0866 1.3954 1.0876 1.3935 1.0862 1.0851 1.0862 1.5138 1.0957 1.0957 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 9 6 3 3 16 4 8 8 9 7 7 11 3 3 4 7 7 12 8 8 14 10 10 14 6 6 8 11 11 12 1 1 1 17 17 25 1 1 2 15 15 15 27 27 28 1 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 9 23 23 9 16 24 24 13 9 10 10 11 13 13 4 7 7 12 18 18 14 19 19 14 20 20 8 21 21 12 22 22 17 25 26 25 26 26 2 5 5 27 28 29 28 29 29 115.8424 118.8962 116.6736 119.285 119.3236 118.3675 117.1535 124.4759 119.3214 117.3769 119.6388 122.9842 119.646 117.3925 122.9615 116.9901 119.7139 123.296 120.2785 122.1186 117.6015 120.2636 120.6103 119.1261 120.0795 119.9673 119.9531 123.2895 114.7969 121.9136 120.0936 119.9329 119.9735 109.0052 109.4486 109.4487 109.7449 109.7529 109.426 124.5477 109.6753 125.777 110.9548 110.6015 110.6066 108.8459 108.8477 106.8703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 9 9 23 23 5 5 23 23 9 6 6 3 3 24 24 4 4 9 9 10 10 8 8 10 10 8 8 9 9 7 7 13 13 7 7 11 11 7 7 18 18 8 8 19 19 10 10 20 20 1 1 1 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 5 5 5 5 9 9 9 9 6 9 9 16 16 16 16 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 25 26 2 5 16 24 16 24 4 7 4 7 13 3 7 1 2 1 2 8 21 11 13 11 13 3 4 3 4 12 18 12 18 14 19 14 19 6 21 6 21 14 20 14 20 12 22 12 22 11 22 11 22 27 28 29 27 28 29 27 28 29 179.9995 -59.9639 59.9531 0.0018 -179.9132 105.9551 -74.6588 -99.5511 79.8349 14.2205 -165.7914 -139.6012 40.3869 0.0391 179.9653 -0.0223 179.9056 -0.008 0.5683 -179.3453 -0.0287 179.9794 -179.9719 0.017 0.0318 -179.9793 -179.9936 -0.0063 0.0026 179.9899 -0.0319 -179.5742 179.972 0.4298 -0.0182 179.9914 179.9934 0.0031 0.0 179.9914 179.9886 -0.0201 0.0181 -179.8901 179.5807 -0.3276 0.0044 179.9771 179.9949 -0.0323 -0.0043 -179.977 179.904 -0.0687 -179.9991 -59.1026 59.0986 60.1474 -178.9561 -60.7549 -60.1407 60.7558 178.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6967 LenP2D= 22886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.15D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00500 0.00588 0.00986 0.01311 0.01899 0.02023 0.02071 0.02084 0.02088 0.02094 0.02104 0.02123 0.02155 0.02159 0.02166 0.02181 0.02245 0.02372 0.02565 0.03994 0.05496 0.05614 0.05716 0.05826 0.07141 0.11349 0.13555 0.14891 0.15764 0.15922 0.16000 0.16002 0.16007 0.16020 0.16032 0.16112 0.16240 0.20430 0.21999 0.22079 0.22454 0.23020 0.23570 0.24051 0.24590 0.24840 0.25160 0.25284 0.27484 0.30924 0.31680 0.34163 0.34224 0.34248 0.34349 0.34438 0.34934 0.35113 0.35248 0.35264 0.35411 0.35468 0.39988 0.41434 0.41641 0.44278 0.44570 0.44956 0.45427 0.45782 0.45954 0.47053 0.47612 0.48460 0.51490 0.52255 0.53788 0.56304 0.60352 0.86423 RFO step: Lambda=-2.59482201D-07. 1 2 3 0.00208581 0.00000418 0.00000000 0.00001274 0.00001242 0.00001242 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 A48 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 2.82430 2.63047 2.39536 2.64912 2.59329 1.93094 2.62491 2.59477 2.59094 1.94541 2.54679 2.71759 2.74488 2.69370 2.69803 2.72673 2.65008 2.07143 2.64656 2.07109 2.69595 2.06946 2.06958 2.06974 2.88090 2.08811 2.08812 2.08865 2.08493 2.08495 2.00713 2.06009 1.99258 2.23051 2.09231 2.05059 1.97973 2.25285 2.07779 2.00847 2.08955 2.18517 2.08171 2.05644 2.14504 1.99162 2.12819 2.16337 2.09458 2.11013 2.07848 2.09944 2.07852 2.10523 2.10170 2.09276 2.08873 2.16800 2.00834 2.10685 2.09938 2.09725 2.08655 1.85776 1.89173 1.89196 1.96454 1.96452 1.89073 2.20453 1.92771 2.15095 1.91398 1.93644 1.93670 1.89169 1.89159 1.89227 3.13644 -1.02954 1.01912 0.00203 -3.14048 -3.13980 -0.00249 0.00010 3.13742 0.00113 -3.14049 -3.13851 0.00306 0.00027 -3.14102 0.00059 3.14111 -0.00137 0.00458 -3.13790 -0.00047 3.14156 -3.14095 0.00094 0.00035 -3.14095 3.14043 -0.00119 -0.00085 3.14071 -0.00025 3.14128 3.14102 -0.00063 -0.00018 3.14156 3.14110 -0.00034 -0.00018 3.14096 -3.14146 -0.00033 -0.00002 3.14158 -3.14156 0.00004 -0.00010 3.14152 3.14135 -0.00021 0.00020 -3.14142 -3.14140 0.00016 3.14129 -1.05273 1.05209 1.07126 -3.12276 -1.01794 -1.07159 1.01757 3.12240 -0.00008 -0.00005 0.00002 -0.00020 0.00002 -0.00001 -0.00012 -0.00006 -0.00011 0.00005 -0.00005 -0.00007 -0.00005 -0.00007 0.00000 -0.00006 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 -0.00001 0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00005 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00019 -0.00016 0.00005 -0.00014 -0.00006 -0.00026 -0.00036 -0.00004 -0.00013 -0.00006 0.00014 -0.00006 0.00000 0.00000 -0.00008 0.00002 -0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00031 -0.00030 0.00015 -0.00010 -0.00001 -0.00015 0.00006 0.00011 0.00004 -0.00011 -0.00005 0.00016 0.00002 0.00004 -0.00006 -0.00013 0.00006 0.00007 0.00007 0.00005 -0.00012 0.00004 -0.00013 0.00010 0.00000 0.00007 -0.00007 -0.00004 -0.00001 0.00005 -0.00007 0.00012 -0.00006 -0.00003 0.00010 0.00007 0.00001 0.00005 -0.00018 0.00003 0.00009 -0.00011 -0.00002 -0.00005 -0.00008 0.00001 0.00002 0.00012 0.00030 0.00034 0.00022 -0.00063 -0.00006 -0.00312 -0.00018 -0.00139 0.00155 -0.00065 -0.00078 -0.00262 -0.00275 -0.00015 0.00007 0.00020 0.00055 0.00111 -0.00292 -0.00237 -0.00007 -0.00014 -0.00034 -0.00018 -0.00007 0.00009 0.00012 -0.00003 -0.00017 -0.00032 0.00002 0.00001 0.00032 0.00031 0.00004 0.00002 -0.00012 -0.00015 0.00025 0.00032 0.00041 0.00048 0.00005 0.00001 0.00007 0.00003 0.00003 0.00007 0.00005 0.00009 -0.00008 -0.00012 -0.00004 -0.00008 -0.00016 -0.00020 -0.00013 -0.00027 -0.00030 -0.00023 -0.00007 -0.00011 -0.00004 -0.00028 -0.00018 -0.00001 -0.00014 0.00007 0.00011 -0.00022 0.00009 0.00010 0.00015 0.00002 -0.00006 -0.00018 -0.00010 0.00002 -0.00011 0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00002 0.00003 -0.00002 -0.00004 -0.00002 -0.00003 0.00010 0.00014 0.00007 -0.00021 0.00011 0.00021 -0.00016 -0.00004 0.00002 0.00004 0.00001 -0.00006 -0.00001 0.00009 -0.00007 0.00006 0.00008 -0.00014 0.00002 0.00009 -0.00011 0.00003 -0.00008 0.00005 -0.00001 -0.00001 0.00002 -0.00012 0.00006 0.00006 -0.00004 0.00003 0.00001 0.00009 0.00007 0.00005 -0.00007 -0.00006 -0.00007 -0.00006 0.00015 -0.00010 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00049 -0.00048 -0.00050 -0.00101 -0.00060 -0.00034 0.00120 -0.00051 0.00104 -0.00035 -0.00032 -0.00016 -0.00013 0.00009 -0.00006 -0.00009 0.00030 0.00070 -0.00152 -0.00113 -0.00008 -0.00017 -0.00004 -0.00007 0.00001 -0.00002 0.00005 0.00008 0.00000 0.00003 -0.00001 -0.00001 0.00004 0.00005 0.00001 0.00002 0.00004 0.00005 0.00007 0.00017 0.00005 0.00014 0.00000 0.00004 0.00000 0.00003 -0.00002 0.00006 -0.00004 0.00005 0.00002 -0.00006 -0.00002 -0.00010 -0.00028 -0.00026 -0.00029 -0.00038 -0.00036 -0.00039 -0.00019 -0.00017 -0.00020 -0.00030 -0.00024 0.00018 -0.00030 0.00012 -0.00003 -0.00028 -0.00017 -0.00026 0.00012 -0.00010 -0.00012 -0.00004 -0.00017 0.00003 -0.00011 -0.00004 0.00003 -0.00009 -0.00001 0.00005 -0.00005 -0.00005 -0.00004 0.00003 0.00001 -0.00003 -0.00005 -0.00006 -0.00005 0.00040 -0.00007 0.00031 -0.00023 0.00010 0.00005 -0.00010 0.00007 0.00007 -0.00007 -0.00004 0.00011 0.00000 0.00013 -0.00013 -0.00007 0.00014 -0.00007 0.00008 0.00014 -0.00023 0.00006 -0.00021 0.00014 -0.00001 0.00006 -0.00005 -0.00016 0.00005 0.00011 -0.00010 0.00015 -0.00005 0.00006 0.00017 0.00012 -0.00006 -0.00001 -0.00025 -0.00003 0.00024 -0.00021 -0.00002 -0.00007 -0.00009 0.00003 0.00004 0.00011 -0.00019 -0.00014 -0.00028 -0.00164 -0.00065 -0.00346 0.00102 -0.00190 0.00258 -0.00099 -0.00110 -0.00279 -0.00289 -0.00006 0.00001 0.00011 0.00085 0.00181 -0.00444 -0.00349 -0.00016 -0.00031 -0.00038 -0.00025 -0.00006 0.00007 0.00017 0.00005 -0.00017 -0.00029 0.00001 0.00000 0.00036 0.00036 0.00006 0.00004 -0.00009 -0.00010 0.00032 0.00048 0.00046 0.00062 0.00006 0.00005 0.00006 0.00006 0.00001 0.00013 0.00002 0.00014 -0.00006 -0.00018 -0.00006 -0.00018 -0.00044 -0.00045 -0.00042 -0.00064 -0.00066 -0.00062 -0.00026 -0.00027 -0.00024 2.82400 2.63023 2.39554 2.64882 2.59340 1.93091 2.62463 2.59460 2.59067 1.94553 2.54669 2.71747 2.74483 2.69354 2.69806 2.72662 2.65004 2.07146 2.64648 2.07108 2.69599 2.06941 2.06953 2.06970 2.88093 2.08811 2.08809 2.08860 2.08487 2.08490 2.00753 2.06002 1.99289 2.23028 2.09241 2.05064 1.97963 2.25292 2.07786 2.00840 2.08951 2.18527 2.08172 2.05656 2.14491 1.99155 2.12833 2.16330 2.09467 2.11027 2.07825 2.09950 2.07831 2.10537 2.10169 2.09281 2.08868 2.16784 2.00839 2.10696 2.09928 2.09741 2.08650 1.85781 1.89190 1.89209 1.96448 1.96451 1.89048 2.20450 1.92795 2.15074 1.91396 1.93637 1.93661 1.89172 1.89163 1.89238 3.13624 -1.02967 1.01885 0.00039 -3.14114 3.13992 -0.00146 -0.00180 3.13999 0.00014 -3.14158 -3.14130 0.00017 0.00020 -3.14102 0.00071 -3.14122 0.00044 0.00013 -3.14140 -0.00062 3.14125 -3.14133 0.00069 0.00029 -3.14087 3.14060 -0.00114 -0.00103 3.14042 -0.00024 3.14128 3.14138 -0.00028 -0.00012 -3.14158 3.14102 -0.00044 0.00014 3.14144 -3.14100 0.00030 0.00003 -3.14155 -3.14150 0.00010 -0.00009 -3.14154 3.14137 -0.00008 0.00014 3.14158 -3.14146 -0.00002 3.14086 -1.05319 1.05168 1.07062 -3.12342 -1.01856 -1.07185 1.01730 3.12216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000031 0.007983 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.343163e-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 1 1 2 3 3 3 4 4 5 5 6 7 7 7 8 8 10 10 11 11 12 12 13 14 15 15 15 17 17 17 15 16 16 5 9 23 6 9 16 24 13 8 9 10 11 13 12 18 14 19 14 20 21 22 17 25 26 27 28 29 1.4946 1.392 1.2676 1.4019 1.3723 1.0218 1.389 1.3731 1.3711 1.0295 1.3477 1.4381 1.4525 1.4254 1.4277 1.4429 1.4024 1.0962 1.4005 1.096 1.4266 1.0951 1.0952 1.0953 1.5245 1.105 1.105 1.1053 1.1033 1.1033 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 9 6 3 3 16 4 8 8 9 7 7 11 3 3 4 7 7 12 8 8 14 10 10 14 6 6 8 11 11 12 1 1 1 17 17 25 1 1 2 15 15 15 27 27 28 1 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 9 23 23 9 16 24 24 13 9 10 10 11 13 13 4 7 7 12 18 18 14 19 19 14 20 20 8 21 21 12 22 22 17 25 26 25 26 26 2 5 5 27 28 29 28 29 29 114.9999 118.0345 114.1667 127.7987 119.8806 117.4902 113.4303 129.079 119.0484 115.0768 119.7224 125.2008 119.2733 117.8251 122.9016 114.1116 121.9363 123.9521 120.0108 120.9013 119.0879 120.2891 119.0904 120.6205 120.4186 119.9063 119.6752 124.217 115.0695 120.7135 120.2858 120.1637 119.5505 106.4415 108.3883 108.4015 112.5598 112.5585 108.3311 126.3104 110.4494 123.2402 109.663 110.9497 110.9645 108.3858 108.3803 108.4191 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 9 9 23 23 5 5 23 23 9 6 6 3 3 24 24 4 4 9 9 10 10 8 8 10 10 8 8 9 9 7 7 13 13 7 7 11 11 7 7 18 18 8 8 19 19 10 10 20 20 1 1 1 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 16 16 5 5 5 5 9 9 9 9 6 9 9 16 16 16 16 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 25 26 2 5 16 24 16 24 4 7 4 7 13 3 7 1 2 1 2 8 21 11 13 11 13 3 4 3 4 12 18 12 18 14 19 14 19 6 21 6 21 14 20 14 20 12 22 12 22 11 22 11 22 27 28 29 27 28 29 27 28 179.7045 -58.9882 58.3915 0.1165 -179.9364 180.1026 -0.1424 0.0058 179.7607 0.0647 -179.9366 -179.8234 0.1753 0.0152 -179.9673 0.034 -180.0274 -0.0783 0.2622 -179.7887 -0.0268 179.998 -179.9632 0.0537 0.0202 -179.9629 179.9334 -0.068 -0.0489 179.9497 -0.0145 179.9823 179.9671 -0.0362 -0.0101 -180.0019 179.972 -0.0197 -0.0102 179.9636 -179.9926 -0.0188 -0.0014 -180.0008 -179.9982 0.0024 -0.0057 -180.0039 179.9859 -0.0123 0.0116 180.0098 -179.9889 0.0093 179.9829 -60.3172 60.2806 61.3788 -178.9212 -58.3235 -61.3975 58.3024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1432999999999 AuxInfo=1/0/N:17,15,14,12,11,10,13,8,7,9,16,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1/rA:29OO1NN2NN2C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s3s4s7;s7;s8;s10;s6s8;s11s12;s1;s1s2s5;s15;s10;s11;s12;s13;s14;s3;s5;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296772 0.000000 3.507691 2.744775 0.000000 4.411665 4.155665 2.358811 0.000000 2.241780 2.317812 1.356540 2.700476 0.000000 5.634880 5.307187 3.613017 1.359077 4.054107 0.000000 5.661930 4.444333 2.426698 2.412406 3.642710 2.779683 0.000000 6.688677 5.567341 3.690363 2.779435 4.764992 2.412318 1.402758 0.000000 4.426675 3.623925 1.415661 1.350677 2.387523 2.338682 1.390463 2.386409 0.000000 6.175194 4.627039 2.857517 3.703546 4.192348 4.184689 1.405010 2.427162 2.456536 0.000000 7.960792 6.617250 4.853175 4.184384 6.029838 3.703232 2.427200 1.404952 3.677298 2.792524 0.000000 7.529725 5.846650 4.252357 4.840823 5.584375 5.032669 2.428492 2.802241 3.719386 1.395245 2.416452 0.000000 6.621386 5.884858 4.096826 2.338541 4.872579 1.350545 2.386705 1.390578 2.681934 3.677539 2.456322 4.191907 0.000000 8.324198 6.734270 5.075521 5.032462 6.368512 4.840661 2.802109 2.428414 4.191650 2.416127 1.395421 1.393542 3.719329 0.000000 1.432131 2.701031 4.709683 5.609915 3.563722 6.750937 6.738852 7.743691 5.602909 7.159431 8.956725 8.452316 7.695408 9.267997 0.000000 1.366496 1.227162 2.346471 3.626270 1.375656 4.891959 4.445716 5.557837 3.329419 4.854977 6.761310 6.193042 5.688372 7.028797 2.371584 0.000000 2.398912 4.190894 5.905549 6.580512 4.630039 7.675158 8.000979 8.950825 6.768424 8.516694 10.226575 9.843366 8.752139 10.624716 1.513845 3.665528 0.000000 5.743402 4.143378 2.575239 4.098190 3.850825 4.851919 2.185858 3.426436 2.750722 1.086553 3.878329 2.128872 4.569327 3.383560 6.683761 4.417322 8.055047 0.000000 8.809605 7.538652 5.818680 4.831024 6.930229 4.072825 3.417735 2.170889 4.554986 3.879975 1.087562 3.395595 2.725101 2.146470 9.793817 7.661507 11.024115 4.965534 0.000000 8.096043 6.295368 4.902417 5.808966 6.220248 6.091969 3.412253 3.888418 4.605472 2.154176 3.400272 1.086178 5.277987 2.152494 8.949852 6.742554 10.373178 2.441322 4.289237 0.000000 7.566593 6.876993 5.178218 3.288732 5.906455 2.056859 3.391748 2.169448 3.764630 4.587375 2.740751 4.877016 1.085102 4.126952 8.603769 6.691885 9.610357 5.545716 2.560264 5.950169 0.000000 9.378174 7.713479 6.139184 6.091655 7.440507 5.808549 3.888313 3.412000 5.277749 3.400147 2.153991 2.152732 4.605095 1.086204 10.286520 8.069573 11.664108 4.273355 2.466789 2.478528 4.836532 0.000000 4.084117 3.254775 1.012140 3.196160 2.024188 4.373048 2.715413 4.070379 2.104826 2.707943 5.063343 4.050621 4.691464 5.053842 5.257867 2.953018 6.445112 2.147691 6.087104 4.535191 5.768925 6.067236 0.000000 2.451381 3.234970 2.030401 2.811753 1.013575 4.124125 4.164975 5.171220 2.832669 4.840158 6.490672 6.224969 5.097682 6.934133 3.880789 2.120923 4.660174 4.559547 7.334331 6.901171 6.080760 8.013833 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0.26131 0.51182 0.27379 0.51291 0.26161 0.51239 0.25475 -2.1578 3.2295 2.0822 4.4069 -69.2055 -105.3755 -95.7246 -3.5476 3.8351 6.2709 20.8964 -15.2736 -5.6227 -3.5476 3.8351 6.2709 -17.1115 41.5837 13.8854 -34.4121 3.8402 -37.0782 2.5618 -4.4793 7.2267 0.3478 -5210.5597 -1067.8354 -280.1254 30.8424 -3.6020 -40.0837 19.5477 13.3099 -2.9854 -1108.6736 -1072.9208 -219.3099 18.0220 24.0162 7.1287 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 0 220.1432999999999 AuxInfo=1/0/N:17,15,14,12,11,10,13,8,7,9,16,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1/rA:29OO1NN2NN2C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s3s4s7;s7;s8;s10;s6s8;s11s12;s1;s1s2s5;s15;s10;s11;s12;s13;s14;s3;s5;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373608 0.000000 3.572663 2.719169 0.000000 4.639215 4.775235 2.303944 0.000000 2.269586 2.322034 1.401855 2.592165 0.000000 5.952267 6.155078 3.595983 1.389045 3.977168 0.000000 5.992811 5.050388 2.470201 2.494600 3.733427 2.876345 0.000000 7.072822 6.400117 3.722817 2.833629 4.811691 2.466856 1.438085 0.000000 4.646194 4.089943 1.372308 1.373095 2.378401 2.390657 1.452526 2.438970 0.000000 6.530091 5.080607 3.000135 3.815180 4.399779 4.301569 1.425447 2.476425 2.555148 0.000000 8.402177 7.509278 4.934865 4.261250 6.132611 3.769512 2.472743 1.427735 3.759184 2.842959 0.000000 7.931791 6.411482 4.398572 4.942891 5.795438 5.133493 2.449116 2.840068 3.814746 1.402363 2.451922 0.000000 6.981553 6.800556 4.094772 2.358744 4.837981 1.347706 2.467238 1.442921 2.727518 3.776667 2.521615 4.282009 0.000000 8.771930 7.513742 5.201609 5.123037 6.538432 4.919685 2.837645 2.452921 4.286355 2.455162 1.400501 1.426633 3.791354 0.000000 1.494554 2.794138 4.802542 6.109466 3.637096 7.438041 7.270125 8.437254 5.998295 7.629281 9.721633 9.013021 8.435793 9.972864 0.000000 1.391984 1.267572 2.370533 3.963222 1.371064 5.347784 4.840485 6.046790 3.615783 5.224660 7.300591 6.619510 6.186122 7.541306 2.435104 0.000000 2.418178 4.283053 5.987763 6.903047 4.679806 8.132807 8.409474 9.459270 7.047653 8.922871 10.806793 10.321391 9.261764 11.188774 1.524506 3.706817 0.000000 6.038571 4.301811 2.745591 4.204032 4.104215 4.966348 2.199624 3.477239 2.836407 1.096156 3.938902 2.159354 4.664282 3.442498 6.987402 4.669419 8.365362 0.000000 9.253075 8.511914 5.878207 4.880193 6.993578 4.101620 3.462563 2.182000 4.620234 3.938919 1.095974 3.450181 2.756084 2.173977 10.618297 8.221060 11.633524 5.034876 0.000000 8.505941 6.753810 5.084921 5.926279 6.482920 6.205163 3.442508 3.935137 4.715306 2.167320 3.438805 1.095111 5.377109 2.186665 9.466184 7.145704 10.845590 2.481278 4.349457 0.000000 7.961660 7.884962 5.185617 3.324006 5.873071 2.065551 3.470847 2.212608 3.821045 4.680319 2.789697 4.956331 1.095173 4.181335 9.433358 7.233219 10.186386 5.638935 2.573321 6.036499 0.000000 9.851204 8.521565 6.278713 6.190330 7.625995 5.893571 3.932828 3.447517 5.381494 3.440960 2.168521 2.185434 4.685510 1.095257 11.030567 8.604021 12.266171 4.335732 2.509074 2.508974 4.898203 0.000000 3.836219 2.300528 1.021808 3.285950 2.045028 4.514073 2.799407 4.202361 2.155493 2.814418 5.229320 4.185955 4.836326 5.222572 4.828903 2.469441 6.172521 2.202596 6.255043 4.676301 5.929996 6.247075 0.000000 2.556758 3.290516 2.042719 2.104413 1.029468 3.395516 3.922426 4.742496 2.470634 4.861151 6.142076 6.210870 4.462361 6.756708 4.044582 2.172366 4.801472 4.770368 6.885833 7.013423 5.414465 7.851708 2.914326 0.000000 2.120515 2.736375 4.968219 6.460487 3.951114 7.807153 7.406833 8.629935 6.217937 7.643854 9.862022 8.997654 8.731694 10.022422 1.104979 2.690661 2.199464 6.931726 10.792489 9.378741 9.751708 11.056832 4.860263 4.480287 0.000000 2.120691 2.729802 4.963248 6.456664 3.947971 7.803579 7.401416 8.625089 6.213126 7.637632 9.856932 8.991437 8.727619 10.016731 1.104986 2.686494 2.199454 6.924956 10.787725 9.372166 9.747848 11.051104 4.853779 4.477449 1.791645 0.000000 3.391415 4.924310 6.910460 7.965184 5.657977 9.215558 9.362564 10.464200 8.036167 9.782984 11.788782 11.170829 10.322763 12.103957 2.163259 4.566144 1.105268 9.150455 12.644186 11.628692 11.263083 13.169747 6.989446 5.860780 2.547749 2.547854 0.000000 2.671815 4.702576 6.125983 6.818122 4.786101 7.980792 8.475183 9.446420 7.085464 9.081754 10.815784 10.478103 9.153274 11.274328 2.178112 3.986784 1.103300 8.595918 11.597396 11.055878 10.034262 12.357726 6.409752 4.767837 3.113616 2.546993 1.791129 0.000000 2.671733 4.706605 6.130088 6.821690 4.788735 7.984199 8.479965 9.450853 7.089709 9.087096 10.820449 10.483552 9.157107 11.279459 2.178306 3.989715 1.103310 8.601521 11.601829 11.061598 10.037935 12.362930 6.414800 4.770458 2.547368 3.113751 1.791075 1.789917 0.000000 1.2520881 0.1918116 0.1666855 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6826 LenP2D= 22341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.48D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -794.464930210676 -794.391572810476 0.073357400200 -794.670234778868 -0.278661968392 -794.666061056394 0.004173722474 -794.722762456474 -0.056701400080 -794.749872293575 -0.027109837101 -794.750867706828 -0.000995413253 -794.751051832540 -0.000184125712 -794.751078720930 -0.000026888390 -794.751041971231 0.000036749698 -794.751037409641 0.000004561590 -794.751042616988 -0.000005207347 -794.751042747803 -0.000000130815 -794.751042772434 -0.000000024631 -794.751042776265 -0.000000003831 -794.751042776478 -0.000000000213 -794.751042776551 -0.000000000073 -794.751042776541 0.000000000010 -794.751042777 18 7.922095666990e+02 -4.128579626515e+03 1.404855918217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740418. IVT= 135008 IEndB= 135008 NGot= 2818572288 MDV= 2639539211 LenX= 2639539211 LenY= 2639501134 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.48925567e-01 1.27058401e+00 8.19186004e-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 8 8 7 7 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 0.003179858 -0.020296903 0.024214909 -0.009794961 0.027305651 -0.027846939 -0.027765862 -0.009597356 -0.005079575 0.021329423 0.003963449 0.006684061 0.010276914 -0.000879948 0.015649377 -0.010642446 -0.018749045 -0.008580246 -0.010433786 0.025853935 0.004141335 -0.016547327 0.005010819 -0.004333068 0.036013992 -0.002698752 0.012546078 -0.007053548 0.019649755 0.001924474 -0.017416057 0.008226362 -0.004412847 0.015315040 0.013000091 0.007704354 0.010233811 -0.029895731 -0.002506785 -0.016059928 -0.015407044 -0.007499505 0.020123252 0.005767571 -0.016065443 -0.000651323 -0.012506935 0.010940322 -0.001484428 -0.006199689 0.008047301 0.006145404 0.001413182 -0.000119421 -0.002292653 -0.005470284 -0.001741793 -0.000742730 0.006036951 0.000538992 -0.004426301 -0.004730797 -0.001628637 -0.005759733 0.001802428 -0.001548642 -0.003656979 0.009262891 0.001467446 0.010186867 -0.009401262 -0.001942633 -0.003610105 0.002427667 -0.006540535 -0.001790877 0.007534215 -0.002711278 0.004001829 0.002419586 -0.004602514 0.003282689 0.002385725 0.005329622 0.000039966 -0.006226532 -0.002028409 0.036013992 0.011830445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.778269363900 -794.778305768154 -0.000036404254 -794.778303988295 0.000001779860 -794.778306286547 -0.000002298252 -794.778306297882 -0.000000011335 -794.778306318373 -0.000000020491 -794.778306318556 -0.000000000183 -794.778306318628 -0.000000000072 -794.778306318624 0.000000000004 -794.778306319 9 7.911036702524e+02 -4.068494122615e+03 1.375267169884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740418. IVT= 135008 IEndB= 135008 NGot= 2818572288 MDV= 2639539211 LenX= 2639539211 LenY= 2639501134 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 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 1.13238 0.85932 0.95019 0.88948 0.96316 1.16595 1.29287 0.15934 0.39206 0.47619 1.13252 0.85922 0.97077 0.85913 1.27752 1.01548 1.08965 0.46891 0.23297 0.42281 1.15904 0.83121 0.81966 0.73110 0.88627 0.99896 1.23162 0.10621 0.14606 0.45484 1.15989 0.83016 0.89122 0.79850 1.06032 0.89112 0.91851 0.31017 0.04462 0.32746 1.15907 0.83122 0.82909 0.69744 0.87662 1.01428 1.22479 0.06546 0.14846 0.45358 1.16008 0.82997 0.91575 0.79870 0.89417 1.11008 0.81329 -0.00722 0.24717 0.27860 1.17428 0.81385 0.74867 0.45940 0.90026 0.92535 0.80212 -0.09198 -0.16232 0.21750 1.17435 0.81388 0.75688 0.43727 0.92244 0.92272 0.76551 -0.19816 -0.14563 0.21149 1.17431 0.81401 0.76875 0.27878 0.88646 0.87881 0.81089 0.00895 0.00267 0.19909 1.17436 0.81404 0.75114 0.55325 0.93549 0.91769 0.76394 0.12684 0.06378 0.24374 1.17439 0.81403 0.75418 0.55804 0.92428 0.93495 0.75073 0.10276 0.12528 0.23803 1.17442 0.81414 0.75685 0.53281 0.91180 0.94303 0.74617 -0.01857 0.14310 0.23624 1.17435 0.81406 0.76061 0.54102 0.89308 0.92424 0.78880 0.15156 0.19103 0.24157 1.17442 0.81416 0.75790 0.52599 0.93964 0.91797 0.74387 0.13056 -0.01901 0.23769 1.17445 0.81422 0.75138 0.60132 0.71036 0.87986 0.98062 0.02170 0.09208 0.19684 1.17444 0.81443 0.79891 0.11461 0.83353 0.85535 0.80569 0.05307 0.08335 0.16315 1.17421 0.81436 0.72629 0.68255 0.88729 0.89668 0.93740 0.15487 0.16463 0.23272 0.51679 0.26252 0.51374 0.24439 0.51475 0.24815 0.51326 0.23372 0.51474 0.24823 0.47816 0.16679 0.45969 0.14787 0.51340 0.25725 0.51336 0.25721 0.50703 0.28107 0.50846 0.25905 0.50846 0.25899 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 O O N N 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 -0.280944 -0.328972 -0.364976 -0.231959 -0.300007 -0.040584 0.212861 0.339261 0.177275 -0.344274 -0.376675 -0.239987 -0.480339 -0.223196 -0.222840 0.303470 -0.671014 0.220689 0.241872 0.237096 0.253015 0.237024 0.355047 0.392444 0.229353 0.229430 0.211893 0.232487 0.232549 0.00000 -6.05990005e-01 1.18797263e+00 -2.43050344e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5403 3.0195 -0.0618 3.3902 -64.3874 -107.3624 -102.1591 -5.6441 -0.4461 0.1801 26.9156 -16.0594 -10.8561 -5.6441 -0.4461 0.1801 11.1047 32.2887 10.3041 -41.4726 -1.5418 2.4539 8.9269 -3.0768 3.2069 1.7957 -5575.9405 -1221.3935 -120.2287 8.9849 34.8597 -141.8104 20.2372 66.6898 18.3074 -1296.1660 -1232.7790 -219.6276 1.7968 25.9442 -4.5646 0 -794.7783063 7.458E-9 6.031E-5 20.0110543,-11.9397798,-8.0712745,-4.1962727,-0.3316574,0.1338968 C01 [X(C11H12N4O2)] -0.60599 1.1879726 -0.024305 @ 0.000040740 0.000137291 0.000056774 -0.000021724 0.000025672 0.000037732 0.000254164 -0.000089591 -0.000021408 -0.000091685 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AuxInfo=1/0/N:17,15,14,12,11,10,13,8,7,9,16,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1/rA:29OO1NN2NN2C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s3s4s7;s7;s8;s10;s6s8;s11s12;s1;s1s2s5;s15;s10;s11;s12;s13;s14;s3;s5;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000005501 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:17,15,14,12,11,10,13,8,7,9,16,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1/rA:29OO1NN2NN2C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s3s4s7;s7;s8;s10;s6s8;s11s12;s1;s1s2s5;s15;s10;s11;s12;s13;s14;s3;s5;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24294.inp" -scrdir="/scratch/" chk=000005501-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 000005501 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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| 0.000268 0.000062 0.008295 0.002760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.422277e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.3450048929 194 456 194 61 61 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 29 29 29 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 0 220.1432999999999 AuxInfo=1/0/N:17,15,14,12,11,10,13,8,7,9,16,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1/rA:29OO1NN2NN2C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s3s4s7;s7;s8;s10;s6s8;s11s12;s1;s1s2s5;s15;s10;s11;s12;s13;s14;s3;s5;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373609 0.000000 3.572663 2.719168 0.000000 4.639214 4.775234 2.303944 0.000000 2.269586 2.322034 1.401856 2.592165 0.000000 5.952266 6.155077 3.595983 1.389045 3.977168 0.000000 5.992811 5.050387 2.470201 2.494600 3.733427 2.876344 0.000000 7.072822 6.400117 3.722818 2.833630 4.811691 2.466856 1.438086 0.000000 4.646194 4.089942 1.372308 1.373096 2.378401 2.390657 1.452526 2.438970 0.000000 6.530091 5.080607 3.000135 3.815180 4.399779 4.301568 1.425447 2.476424 2.555148 0.000000 8.402176 7.509277 4.934864 4.261250 6.132611 3.769512 2.472742 1.427735 3.759184 2.842958 0.000000 7.931791 6.411482 4.398572 4.942892 5.795438 5.133493 2.449116 2.840068 3.814746 1.402362 2.451922 0.000000 6.981553 6.800555 4.094772 2.358744 4.837981 1.347706 2.467238 1.442921 2.727518 3.776667 2.521615 4.282009 0.000000 8.771930 7.513742 5.201609 5.123037 6.538432 4.919685 2.837645 2.452921 4.286355 2.455162 1.400501 1.426633 3.791353 0.000000 1.494553 2.794138 4.802541 6.109465 3.637096 7.438040 7.270124 8.437254 5.998295 7.629281 9.721633 9.013021 8.435792 9.972863 0.000000 1.391984 1.267572 2.370533 3.963222 1.371064 5.347783 4.840484 6.046790 3.615783 5.224660 7.300590 6.619510 6.186122 7.541306 2.435104 0.000000 2.418178 4.283053 5.987763 6.903047 4.679806 8.132807 8.409473 9.459270 7.047652 8.922871 10.806793 10.321391 9.261764 11.188774 1.524506 3.706817 0.000000 6.038571 4.301812 2.745591 4.204033 4.104216 4.966348 2.199624 3.477239 2.836407 1.096156 3.938901 2.159354 4.664282 3.442498 6.987402 4.669419 8.365362 0.000000 9.253075 8.511914 5.878207 4.880193 6.993578 4.101619 3.462563 2.182000 4.620234 3.938919 1.095974 3.450181 2.756083 2.173977 10.618297 8.221060 11.633524 5.034876 0.000000 8.505940 6.753810 5.084921 5.926279 6.482920 6.205162 3.442508 3.935137 4.715305 2.167320 3.438804 1.095111 5.377109 2.186665 9.466184 7.145704 10.845590 2.481278 4.349457 0.000000 7.961660 7.884961 5.185617 3.324007 5.873071 2.065552 3.470847 2.212607 3.821045 4.680318 2.789697 4.956331 1.095173 4.181335 9.433358 7.233219 10.186386 5.638935 2.573320 6.036498 0.000000 9.851204 8.521564 6.278713 6.190331 7.625995 5.893571 3.932828 3.447517 5.381494 3.440959 2.168522 2.185434 4.685510 1.095257 11.030567 8.604020 12.266171 4.335731 2.509075 2.508973 4.898203 0.000000 3.836218 2.300528 1.021808 3.285950 2.045028 4.514072 2.799407 4.202362 2.155493 2.814419 5.229319 4.185955 4.836326 5.222572 4.828902 2.469440 6.172521 2.202596 6.255043 4.676301 5.929996 6.247075 0.000000 2.556758 3.290516 2.042720 2.104413 1.029468 3.395515 3.922426 4.742496 2.470634 4.861151 6.142075 6.210870 4.462361 6.756708 4.044582 2.172366 4.801472 4.770368 6.885833 7.013423 5.414465 7.851708 2.914325 0.000000 2.120515 2.736375 4.968219 6.460487 3.951114 7.807152 7.406833 8.629935 6.217937 7.643854 9.862021 8.997654 8.731694 10.022422 1.104978 2.690661 2.199463 6.931727 10.792489 9.378741 9.751709 11.056832 4.860263 4.480287 0.000000 2.120691 2.729802 4.963248 6.456664 3.947970 7.803578 7.401416 8.625088 6.213125 7.637632 9.856931 8.991437 8.727619 10.016731 1.104986 2.686493 2.199453 6.924956 10.787725 9.372166 9.747848 11.051104 4.853779 4.477449 1.791645 0.000000 3.391415 4.924310 6.910459 7.965184 5.657977 9.215558 9.362564 10.464200 8.036166 9.782984 11.788782 11.170829 10.322763 12.103957 2.163259 4.566144 1.105267 9.150456 12.644186 11.628692 11.263083 13.169746 6.989445 5.860780 2.547749 2.547854 0.000000 2.671815 4.702577 6.125984 6.818122 4.786101 7.980792 8.475183 9.446420 7.085464 9.081754 10.815784 10.478103 9.153274 11.274329 2.178112 3.986784 1.103300 8.595919 11.597396 11.055878 10.034263 12.357726 6.409753 4.767838 3.113616 2.546993 1.791130 0.000000 2.671733 4.706604 6.130088 6.821689 4.788735 7.984199 8.479964 9.450853 7.089709 9.087096 10.820448 10.483552 9.157107 11.279459 2.178305 3.989715 1.103310 8.601521 11.601828 11.061598 10.037935 12.362929 6.414799 4.770458 2.547367 3.113750 1.791075 1.789917 0.000000 C11H12N4O2 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 0 220.1432999999999 AuxInfo=1/0/N:17,15,14,12,11,10,13,8,7,9,16,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1/rA:29OO1NN2NN2C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s3s4s7;s7;s8;s10;s6s8;s11s12;s1;s1s2s5;s15;s10;s11;s12;s13;s14;s3;s5;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2520882 0.1918116 0.1666855 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= 8001 NPrTT= 41434 LenC2= 6826 LenP2D= 22341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.48D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -794.499059140537 -794.372166724527 0.126892416011 -794.691892187096 -0.319725462569 -794.724777203773 -0.032885016677 -794.769711861204 -0.044934657431 -794.777131852122 -0.007419990918 -794.778123287337 -0.000991435215 -794.778193258901 -0.000069971563 -794.778215688957 -0.000022430057 -794.778218219668 -0.000002530711 -794.778290573053 -0.000072353385 -794.778290374953 0.000000198101 -794.778290735983 -0.000000361031 -794.778290761873 -0.000000025890 -794.778290776440 -0.000000014567 -794.778290777226 -0.000000000786 -794.778290777267 -0.000000000041 -794.778290777272 -0.000000000005 -794.778290777 18 7.911037553601e+02 -4.068494309849e+03 1.375267258819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614162. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 7.41D+02 1.96D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 2.13D+02 3.79D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 1.17D+00 9.06D-02. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 6.74D-04 2.50D-03. 69 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.42D-07 4.42D-05. 17 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 1.13D-11 3.48D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.46D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.482 0.087 169.791 0.017 -0.020 70.934 487.036 6.130 401.281 0.057 -0.082 107.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1349.800S 2017-04-14T03:41:00.000+02:00 -18.80553 -18.75350 -14.07991 -14.06996 -14.03115 -14.02190 -10.05247 -9.99695 -9.95954 -9.94924 -9.94333 -9.93751 -9.93629 -9.93396 -9.93297 -9.93227 -9.89646 -1.02002 -0.96604 -0.93143 -0.91532 -0.81530 -0.80141 -0.74174 -0.72234 -0.70612 -0.69834 -0.62042 -0.61572 -0.58816 -0.58333 -0.55415 -0.52296 -0.50669 -0.48881 -0.47799 -0.46737 -0.44465 -0.44288 -0.41981 -0.41685 -0.40841 -0.39767 -0.39038 -0.38843 -0.36115 -0.35163 -0.34950 -0.34919 -0.33120 -0.33011 -0.31855 -0.30874 -0.27631 -0.26338 -0.26090 -0.25385 -0.23880 -0.23380 -0.19037 -0.18278 -0.09229 -0.08063 -0.02535 -0.00668 0.01836 0.02953 0.04500 0.08523 0.09004 0.09538 0.10204 0.11156 0.11170 0.11471 0.12224 0.12420 0.14734 0.15012 0.16236 0.16509 0.16925 0.18678 0.18794 0.18845 0.19182 0.20069 0.20799 0.22602 0.23355 0.24043 0.24172 0.25011 0.25756 0.26810 0.26995 0.27257 0.28403 0.28963 0.29950 0.30505 0.30831 0.32795 0.33702 0.34306 0.35132 0.35490 0.36212 0.36333 0.36781 0.37702 0.38581 0.39048 0.40266 0.40342 0.40816 0.41880 0.42602 0.44772 0.45773 0.46911 0.47861 0.48589 0.52649 0.52820 0.53695 0.54681 0.56634 0.56688 0.57620 0.58627 0.59475 0.61130 0.62930 0.65744 0.66989 0.69072 0.70417 0.72898 0.74401 0.74795 0.76979 0.78288 0.78781 0.82455 0.83916 0.85645 0.86636 0.87923 0.90175 0.92611 0.94278 0.97534 0.98288 0.98342 1.00101 1.03648 1.04854 1.06284 1.07483 1.07891 1.10907 1.12823 1.15587 1.17619 1.21584 1.25049 1.26004 1.27082 1.29600 1.34517 1.40487 1.44398 1.48597 1.56609 1.64244 1.71908 22.25201 22.36103 22.48304 22.48832 22.54788 22.60094 22.60672 22.61621 22.66469 22.68709 22.75862 31.41864 31.46854 31.49959 31.55595 41.51320 41.52282 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 O O N N 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 -0.280937 -0.328968 -0.364977 -0.231983 -0.300006 -0.040591 0.212844 0.339262 0.177313 -0.344251 -0.376674 -0.240002 -0.480335 -0.223191 -0.222845 0.303464 -0.671000 0.220681 0.241865 0.237100 0.253020 0.237018 0.355050 0.392443 0.229351 0.229431 0.211890 0.232484 0.232544 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 O O N N N N C C C C C C C C C C C -0.280937 -0.328968 -0.009927 -0.231983 0.092437 -0.040591 0.212844 0.339262 0.177313 -0.123570 -0.134809 -0.002902 -0.227315 0.013827 0.235937 0.303464 0.005917 0.00000 5.84480128e-01 -1.19891604e+00 3.42231147e-03 2.78481536e+02 8.68765107e-02 1.69791498e+02 1.66654803e-02 -2.00410751e-02 7.09336912e+01 -9.9750 -4.4413 -0.0005 0.0004 0.0005 5.5091 17.3803 35.2401 52.1799 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 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 13.9899 35.1811 52.1687 71.8554 93.1723 120.5450 142.7694 172.6174 213.6965 221.6614 247.5370 257.6444 269.1516 348.4804 389.4689 398.4277 444.4978 470.2528 481.5192 500.7904 568.8094 578.4813 619.4616 641.9940 662.1073 683.4823 700.4034 747.5154 760.1665 782.9538 792.0134 800.3250 847.2436 852.6906 884.8571 890.2838 959.6655 974.8333 997.6213 1013.9286 1031.1962 1042.4173 1096.2408 1112.8300 1138.5197 1139.0794 1177.6088 1183.6488 1217.8491 1236.9944 1249.2119 1251.8000 1280.8336 1327.0130 1351.7746 1365.9168 1400.1792 1401.6885 1405.5746 1446.8381 1462.5817 1476.4205 1482.9018 1490.6927 1503.4020 1568.8573 1576.5181 1619.2948 1626.6170 2996.8662 3010.6223 3069.6559 3093.7436 3109.2067 3127.0392 3133.5133 3142.9642 3149.7043 3167.9402 3440.6280 3552.0966 2.4676 3.6674 4.9005 5.9875 3.8344 4.5935 4.8180 6.0074 6.7346 5.2840 1.1847 6.0237 6.5258 3.8771 1.8689 4.5315 1.9023 2.7918 6.8348 7.0890 6.2835 3.5894 7.3347 2.0161 4.7590 6.8131 1.9300 5.6446 1.3897 3.1426 7.6269 1.0944 3.8679 1.2981 1.5926 4.5369 1.3958 5.2326 1.3477 3.9575 2.4689 2.7481 4.9533 2.2481 1.4553 1.7923 1.2054 2.2696 2.3670 1.8439 1.1330 2.5208 2.2871 1.6611 2.4684 1.4493 1.4950 1.7787 5.3992 2.8164 1.0401 1.0888 2.2455 1.2545 3.4741 4.6306 4.5496 6.4571 10.7596 1.0359 1.0580 1.1071 1.0985 1.1027 1.0865 1.0887 1.0916 1.0948 1.1005 1.0805 1.0793 0.0003 0.0027 0.0079 0.0182 0.0196 0.0393 0.0579 0.1055 0.1812 0.1530 0.0428 0.2356 0.2785 0.2774 0.1670 0.4238 0.2214 0.3637 0.9337 1.0475 1.1978 0.7077 1.6583 0.4896 1.2292 1.8752 0.5578 1.8583 0.4732 1.1351 2.8188 0.4130 1.6358 0.5561 0.7347 2.1187 0.7574 2.9297 0.7903 2.3971 1.5468 1.7594 3.5071 1.6403 1.1114 1.3701 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