Gaussian 09 GINC-KIMIK2070 CBGUSER 000270478 EM64L-G09RevD.01 16-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 242.12409999999988 0 1 AuxInfo=1/0/N:18,16,15,13,12,17,10,9,11,14,8,7,6,4,3,2,5,1/CRV:2.3,3.3,6.3,10.3,11.2,17.1/rA:33OOOOO1NNN2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s6s9;s1s10;s4s12;s5s6s7;s6;s15;s7s8s16;s7;s9;s10;s11;s12;s13;s13;s2;s3;s15;s16;s4;s18;s18;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3442.inp" -scrdir="/scratch/" chk=000270478.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270478 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16 18 18 18 11 12 9 25 10 26 13 29 14 11 14 15 14 17 18 17 33 10 11 19 12 20 21 13 22 23 24 16 27 17 28 30 31 32 1.4376 1.4537 1.4144 0.9854 1.4328 0.9821 1.4288 0.9812 1.2196 1.4835 1.4457 1.4084 1.4036 1.443 1.4896 1.2968 1.0141 1.5526 1.5556 1.1143 1.5437 1.1127 1.1246 1.5395 1.1119 1.1038 1.1082 1.3495 1.1031 1.4683 1.0885 1.1043 1.105 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 11 9 10 13 11 11 14 14 14 17 17 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 6 6 9 1 1 1 10 10 13 4 4 4 12 12 23 5 5 6 6 6 16 15 15 17 7 7 8 7 7 7 30 30 31 1 2 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 25 26 29 14 15 15 17 18 18 33 10 11 19 11 19 19 9 12 20 12 20 20 6 9 21 9 21 21 10 13 22 13 22 22 12 23 24 23 24 24 6 7 7 16 27 27 17 28 28 8 16 16 30 31 32 31 32 32 111.7923 111.7601 110.532 110.623 117.1244 121.5616 120.7085 123.8666 117.4089 118.7172 119.1553 111.5445 111.03 103.0751 105.0209 112.8389 113.5304 109.2209 105.0502 110.367 105.8569 112.72 113.2329 108.3545 107.0613 104.9889 112.3676 109.5042 114.1222 107.5087 104.5756 106.5727 113.1837 111.4425 112.9408 110.1004 110.8224 103.7348 111.594 111.527 108.7922 119.44 123.3743 117.163 120.7188 116.4101 122.8601 123.0216 120.8078 116.1705 117.0026 114.4446 128.5528 110.7379 109.9296 109.8115 109.2875 109.304 107.7121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 12 12 12 11 11 11 25 25 25 26 26 26 29 29 29 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 18 18 14 14 18 18 14 14 14 17 17 17 33 33 2 2 2 11 11 11 19 19 19 2 2 2 10 10 10 19 19 19 3 3 3 9 9 9 20 20 20 1 1 1 10 10 10 22 22 22 6 6 27 27 15 15 28 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 12 12 12 9 9 9 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 6 9 21 10 13 22 10 11 19 9 12 20 12 23 24 1 9 21 1 9 21 5 7 5 7 16 27 16 27 5 6 5 6 8 16 8 16 30 31 32 30 31 32 7 16 3 12 20 3 12 20 3 12 20 1 6 21 1 6 21 1 6 21 1 13 22 1 13 22 1 13 22 4 23 24 4 23 24 4 23 24 17 28 17 28 7 8 7 8 105.072 -16.3424 -137.9922 9.348 129.9161 -110.244 -59.8356 56.9281 178.8257 86.6658 -160.1685 -37.7877 -73.6413 50.308 166.9073 107.8572 -134.0566 -6.1341 -63.279 54.8071 -177.2704 7.3769 -174.2954 178.5931 -3.0792 173.9084 -7.2633 3.0866 -178.0851 -179.7274 2.0166 -0.7254 -178.9814 179.2155 -0.851 0.2257 -179.8408 1.3637 -119.4983 122.1688 -179.5812 59.5568 -58.7761 -179.9519 0.1256 -137.7415 109.6208 -14.6779 101.9004 -10.7374 -135.036 -22.2619 -134.8996 100.8018 -104.2974 136.8549 11.4147 16.4008 -102.447 132.1128 140.1229 21.2752 -104.165 -113.9364 131.0922 2.5015 1.5798 -113.3916 118.0177 125.5576 10.5863 -118.0044 -158.4533 78.0459 -43.8622 -41.7403 -165.2411 72.8508 86.0738 -37.427 -159.3351 -1.8914 178.2379 179.3578 -0.5129 0.7369 -179.3389 -179.3869 0.5373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8585 LenP2D= 28208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.87D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00278 0.00355 0.00502 0.00520 0.00911 0.01056 0.01134 0.01166 0.01261 0.01347 0.01382 0.01765 0.01942 0.02217 0.02566 0.03153 0.03303 0.03672 0.04195 0.04600 0.04778 0.04965 0.05103 0.05534 0.05845 0.06122 0.06474 0.06737 0.07258 0.07484 0.07497 0.07943 0.08568 0.10689 0.11534 0.12775 0.13567 0.14946 0.15863 0.15994 0.16000 0.16010 0.16029 0.16172 0.16227 0.16603 0.16937 0.17901 0.19585 0.20712 0.22184 0.22642 0.24635 0.24946 0.25038 0.25149 0.25190 0.26314 0.27477 0.27729 0.28764 0.31371 0.32181 0.32323 0.32415 0.32799 0.33094 0.33134 0.33187 0.33251 0.33265 0.33476 0.33822 0.34886 0.35006 0.35370 0.37129 0.37742 0.38213 0.40517 0.40932 0.42526 0.42913 0.44375 0.44638 0.45397 0.50452 0.50953 0.51173 0.53644 0.65452 0.90156 RFO step: Lambda=-2.41406785D-07. 1 2 3 0.00172289 0.00000172 0.00000000 0.00000142 0.00000091 0.00000091 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 R32 R33 R34 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 A58 A59 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 D84 D85 D86 D87 D88 D89 2.80116 2.81308 2.77006 1.87604 2.78511 1.86951 2.77378 1.87215 2.38849 2.78426 2.71191 2.64603 2.64969 2.70684 2.79835 2.49263 1.96118 2.95775 2.93283 2.08059 2.92633 2.08925 2.08016 2.90510 2.09741 2.09372 2.08331 2.58320 2.06966 2.76550 2.06357 2.07590 2.08270 2.08268 1.89712 1.90561 1.91446 1.91019 2.02550 2.13754 2.11731 2.18773 2.05372 2.04173 1.94719 1.93684 1.92425 1.82646 1.83973 1.96302 1.97578 1.97709 1.86778 1.92323 1.83330 1.90648 1.95488 1.97219 1.80849 1.84790 2.02674 1.84120 1.96237 1.86163 1.86982 1.91507 1.99839 1.88828 1.92861 1.93643 1.95379 1.83417 1.91880 1.92547 1.89316 2.11282 2.14846 2.02189 2.12087 2.03186 2.13038 2.11653 2.09665 2.07000 2.04306 2.00197 2.23815 1.88762 1.90942 1.91025 1.93899 1.93973 1.87771 1.63020 -0.57786 -2.64609 0.41000 2.55746 -1.63148 -1.18723 0.84443 2.97442 1.41528 -2.85584 -0.72634 -1.10441 1.04628 3.09776 1.72379 -2.47302 -0.28714 -1.33793 0.74845 2.93433 0.08930 -3.05896 -3.13117 0.00376 3.05938 -0.09549 0.00179 3.13011 3.13449 -0.00029 -0.00613 -3.14091 3.13767 -0.00786 -0.00489 3.13277 0.00318 -2.11103 2.11878 -3.13753 1.03145 -1.02192 3.14069 0.00365 -2.44122 1.80946 -0.29036 1.75889 -0.27361 -2.37342 -0.40181 -2.43432 1.74906 -1.57665 2.53342 0.41066 0.51476 -1.65836 2.50207 2.66737 0.49425 -1.62850 -2.17472 2.04346 -0.11554 -0.06851 -2.13352 1.99067 1.99895 -0.06605 -2.22505 -3.04900 1.06350 -1.02366 -0.98864 3.12386 1.03669 1.14862 -1.02206 -3.10923 -0.01083 3.13123 -3.13840 0.00366 0.01333 -3.13272 -3.12872 0.00841 0.00007 0.00000 0.00009 0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00007 -0.00012 0.00001 0.00001 0.00002 0.00004 0.00000 -0.00006 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00005 -0.00003 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00004 0.00008 0.00001 -0.00005 0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00006 -0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00007 0.00002 0.00008 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00008 0.00006 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 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-0.00031 0.00008 -0.00060 -0.00057 -0.00057 -0.00065 -0.00063 -0.00063 -0.00064 -0.00061 -0.00062 -0.00038 -0.00026 -0.00008 -0.00040 -0.00029 -0.00010 -0.00033 -0.00022 -0.00003 0.00147 0.00147 0.00148 0.00144 0.00144 0.00145 0.00149 0.00148 0.00149 -0.00066 -0.00069 -0.00063 -0.00054 -0.00057 -0.00051 -0.00053 -0.00056 -0.00050 -0.00008 -0.00001 -0.00015 -0.00008 0.00007 -0.00031 0.00000 -0.00038 0.00016 -0.00009 0.00011 0.00004 -0.00005 -0.00001 0.00008 0.00002 -0.00007 -0.00023 -0.00005 0.00003 0.00011 0.00006 0.00001 -0.00004 0.00000 -0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00009 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00022 -0.00009 0.00001 -0.00016 0.00009 0.00006 0.00003 0.00005 -0.00008 0.00009 0.00006 -0.00030 0.00003 0.00004 -0.00004 0.00020 0.00000 0.00009 0.00004 -0.00003 -0.00007 -0.00003 -0.00019 -0.00005 0.00008 0.00022 0.00031 -0.00042 0.00008 -0.00004 -0.00011 0.00022 -0.00018 0.00002 0.00017 -0.00007 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-0.00007 0.00030 0.00019 -0.00001 0.00009 -0.00011 -0.00030 -0.00031 -0.00030 -0.00021 -0.00023 -0.00021 -0.00012 0.00011 -0.00093 -0.00098 -0.00090 -0.00068 -0.00074 -0.00065 -0.00092 -0.00098 -0.00089 -0.00030 -0.00005 -0.00012 -0.00039 -0.00013 -0.00020 -0.00022 0.00004 -0.00003 0.00158 0.00144 0.00140 0.00157 0.00143 0.00140 0.00151 0.00136 0.00133 0.00042 0.00048 0.00073 0.00075 0.00081 0.00107 0.00069 0.00076 0.00101 -0.00009 0.00006 -0.00041 -0.00026 -0.00006 -0.00028 -0.00021 -0.00043 2.80126 2.81308 2.77023 1.87608 2.78511 1.86952 2.77386 1.87217 2.38844 2.78401 2.71187 2.64603 2.64978 2.70691 2.79834 2.49258 1.96117 2.95764 2.93289 2.08057 2.92629 2.08924 2.08017 2.90525 2.09738 2.09371 2.08330 2.58318 2.06970 2.76557 2.06358 2.07589 2.08270 2.08268 1.89741 1.90540 1.91431 1.91018 2.02544 2.13750 2.11739 2.18778 2.05374 2.04166 1.94725 1.93681 1.92398 1.82648 1.83987 1.96303 1.97589 1.97706 1.86786 1.92327 1.83327 1.90646 1.95483 1.97180 1.80860 1.84824 2.02699 1.84146 1.96178 1.86187 1.86974 1.91487 1.99853 1.88814 1.92864 1.93665 1.95374 1.83432 1.91858 1.92546 1.89307 2.11269 2.14869 2.02179 2.12090 2.03170 2.13051 2.11648 2.09672 2.06999 2.04309 2.00195 2.23813 1.88767 1.90944 1.91032 1.93897 1.93967 1.87766 1.63182 -0.57639 -2.64415 0.40810 2.55582 -1.63325 -1.18484 0.84681 2.97681 1.41593 -2.85519 -0.72568 -1.10585 1.04467 3.09611 1.72523 -2.47155 -0.28605 -1.33613 0.75028 2.93578 0.08968 -3.05894 -3.13115 0.00342 3.05929 -0.09526 0.00209 3.13072 3.13432 -0.00009 -0.00621 -3.14061 3.13786 -0.00787 -0.00480 3.13266 0.00288 -2.11135 2.11848 -3.13774 1.03122 -1.02213 3.14057 0.00377 -2.44215 1.80847 -0.29126 1.75821 -0.27435 -2.37408 -0.40273 -2.43529 1.74816 -1.57695 2.53337 0.41055 0.51437 -1.65849 2.50187 2.66715 0.49429 -1.62853 -2.17314 2.04490 -0.11414 -0.06694 -2.13209 1.99206 2.00046 -0.06469 -2.22372 -3.04858 1.06398 -1.02293 -0.98789 3.12467 1.03776 1.14932 -1.02130 -3.10822 -0.01092 3.13129 -3.13881 0.00340 0.01328 -3.13300 -3.12893 0.00798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000025 0.008911 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.147138e-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 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16 18 18 18 11 12 9 25 10 26 13 29 14 11 14 15 14 17 18 17 33 10 11 19 12 20 21 13 22 23 24 16 27 17 28 30 31 32 1.4823 1.4886 1.4659 0.9928 1.4738 0.9893 1.4678 0.9907 1.2639 1.4734 1.4351 1.4002 1.4022 1.4324 1.4808 1.319 1.0378 1.5652 1.552 1.101 1.5485 1.1056 1.1008 1.5373 1.1099 1.108 1.1024 1.367 1.0952 1.4634 1.092 1.0985 1.1021 1.1021 -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 = -0.0001|-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 = -0.0001|-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 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 A58 A59 11 9 10 13 11 11 14 14 14 17 17 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 6 6 9 1 1 1 10 10 13 4 4 4 12 12 23 5 5 6 6 6 16 15 15 17 7 7 8 7 7 7 30 30 31 1 2 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 25 26 29 14 15 15 17 18 18 33 10 11 19 11 19 19 9 12 20 12 20 20 6 9 21 9 21 21 10 13 22 13 22 22 12 23 24 23 24 24 6 7 7 16 27 27 17 28 28 8 16 16 30 31 32 31 32 32 108.6969 109.1832 109.6902 109.4459 116.0525 122.4723 121.313 125.348 117.6697 116.9823 111.5659 110.9725 110.2512 104.6487 105.4086 112.4729 113.2037 113.2789 107.0161 110.1927 105.0402 109.2333 112.0062 112.9982 103.6191 105.8771 116.1234 105.4928 112.4356 106.6636 107.133 109.7254 114.4991 108.1906 110.5011 110.949 111.9439 105.0901 109.9393 110.3212 108.4702 121.0557 123.0976 115.8455 121.517 116.4168 122.0617 121.2682 120.1294 118.6025 117.0586 114.7042 128.2367 108.1528 109.402 109.4495 111.0957 111.1384 107.5847 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 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 D84 D85 D86 D87 D88 12 12 12 11 11 11 25 25 25 26 26 26 29 29 29 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 18 18 14 14 18 18 14 14 14 17 17 17 33 33 2 2 2 11 11 11 19 19 19 2 2 2 10 10 10 19 19 19 3 3 3 9 9 9 20 20 20 1 1 1 10 10 10 22 22 22 6 6 27 27 15 15 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 11 11 11 12 12 12 9 9 9 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 6 9 21 10 13 22 10 11 19 9 12 20 12 23 24 1 9 21 1 9 21 5 7 5 7 16 27 16 27 5 6 5 6 8 16 8 16 30 31 32 30 31 32 7 16 3 12 20 3 12 20 3 12 20 1 6 21 1 6 21 1 6 21 1 13 22 1 13 22 1 13 22 4 23 24 4 23 24 4 23 24 17 28 17 28 7 8 7 93.4034 -33.1088 -151.6097 23.4913 146.5316 -93.4772 -68.0233 48.3821 170.4219 81.0894 -163.6273 -41.6164 -63.2778 59.9471 177.4885 98.7657 -141.6934 -16.4516 -76.6579 42.883 168.1248 5.1165 -175.2652 -179.4026 0.2157 175.2895 -5.4709 0.1025 179.342 179.5929 -0.0168 -0.3515 -179.9612 179.7752 -0.4505 -0.2801 179.4942 0.182 -120.9532 121.3974 -179.7672 59.0977 -58.5517 179.9482 0.2093 -139.8719 103.6741 -16.6361 100.7771 -15.6769 -135.9872 -23.0221 -139.4761 100.2136 -90.3353 145.1543 23.5294 29.4935 -95.0169 143.3582 152.8289 28.3185 -93.3064 -124.6023 117.0819 -6.6199 -3.9256 -122.2414 114.0568 114.5316 -3.7843 -127.4861 -174.6947 60.9343 -58.6517 -56.645 178.984 59.3981 65.8113 -58.5597 -178.1456 -0.6205 179.4063 -179.8169 0.2099 0.764 -179.4919 -179.2623 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 242.12409999999988 AuxInfo=1/0/N:18,16,15,13,12,17,10,9,11,14,8,7,6,4,3,2,5,1/CRV:2.3,3.3,6.3,10.3,11.2,17.1/rA:33OOOOO1NNN2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s6s9;s1s10;s4s12;s5s6s7;s6;s15;s7s8s16;s7;s9;s10;s11;s12;s13;s13;s2;s3;s15;s16;s4;s18;s18;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.271458 0.000000 3.306059 3.558977 0.000000 3.610245 4.352645 3.646025 0.000000 3.630604 4.463711 5.787879 7.103588 0.000000 2.368670 3.629426 3.638541 5.640662 2.304546 0.000000 4.499723 5.797204 5.838368 7.975563 2.311036 2.431660 0.000000 6.172793 7.632989 6.737850 9.354382 4.648353 4.162680 2.337386 0.000000 2.408017 1.414398 2.434808 4.084234 3.998440 2.525282 4.864975 6.498276 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4.290388 2.357452 2.792595 5.158966 3.286388 5.246419 6.348089 3.160941 2.168636 2.951108 1.109899 2.188688 4.494084 3.084869 4.131570 5.183843 6.594154 3.830095 2.968320 3.938188 0.000000 2.684898 4.907203 4.391348 2.144186 6.062196 4.977497 6.854519 8.313838 4.442365 3.541902 4.116250 2.180044 1.107951 5.872565 5.302709 6.378248 7.154673 7.966064 5.445925 3.716115 4.661361 2.518687 0.000000 2.669405 3.609392 4.083336 2.052419 6.034548 4.996258 7.182840 8.873918 3.605118 2.852489 3.753548 2.180788 1.102438 5.991960 5.495418 6.771333 7.606580 8.332595 4.654957 2.600749 4.162838 3.103050 1.793561 0.000000 2.815912 0.992756 4.138269 4.497793 4.646769 4.002589 6.182903 8.160776 2.022530 2.742739 2.571226 3.189939 3.587007 4.833480 4.871462 6.202011 6.850530 7.237195 2.875846 2.652308 2.487505 4.237110 4.343908 2.958934 0.000000 4.304266 3.843933 0.989300 4.071314 6.550035 4.372339 6.493314 7.320247 2.898962 2.033074 4.031009 3.288757 4.258090 5.790597 3.804494 4.834211 6.186021 7.953582 2.734110 2.299971 4.992361 3.327365 5.193490 4.655612 4.424878 0.000000 3.208292 4.190801 2.092680 4.966607 4.475855 2.127123 3.868531 4.648593 2.726935 2.652865 2.693378 2.935748 4.441637 3.435783 1.095218 2.158138 3.475795 5.349295 2.600512 3.711150 3.714493 2.551650 4.953189 5.045025 4.648627 2.766619 0.000000 5.206883 6.485897 4.364554 7.133826 5.216774 3.402709 3.433517 2.803662 5.060705 5.143268 4.652509 5.175584 6.622434 3.953246 2.135326 1.091995 2.205494 4.679409 4.714752 6.194333 5.448536 4.495281 6.884543 7.346221 6.964661 4.874835 2.496534 0.000000 4.052456 5.452488 3.497593 0.990701 7.521470 5.783315 7.834424 8.857569 4.801341 3.325896 5.096626 2.690261 2.025890 7.011321 5.572859 6.594906 7.738116 9.161532 5.537149 3.260010 5.954743 2.591991 2.420495 2.887611 5.227034 4.075985 4.807211 6.757605 0.000000 5.548479 6.819925 7.585091 9.214968 2.267310 3.911514 2.100758 3.789883 6.147048 7.179388 4.821947 6.786332 7.941799 2.482102 4.719887 4.539086 3.391081 1.098518 6.191217 8.126483 4.428130 6.795101 7.881847 8.137882 6.901303 8.241481 5.779952 5.517815 9.299615 0.000000 6.097670 7.856351 7.797322 9.484420 3.554571 4.388149 2.119386 2.651187 6.912135 7.662943 5.580479 7.126727 8.318847 3.192321 4.735803 4.118183 2.753406 1.102115 6.930180 8.707061 5.503200 6.849697 8.149486 8.735508 7.964680 8.518778 5.815200 4.888283 9.379540 1.814641 0.000000 6.520633 7.579332 7.801343 9.983457 3.556126 4.390325 2.119982 2.648123 6.721842 7.715985 5.618553 7.527691 8.860991 3.195510 4.734221 4.111398 2.750213 1.102107 6.493812 8.729071 5.465049 7.365668 8.901264 9.177123 7.865823 8.360378 5.810607 4.876332 9.953836 1.815098 1.778546 0.000000 6.796677 8.260206 6.752583 9.283740 5.578706 4.715012 3.248610 1.037809 6.947771 7.319456 6.175820 7.154395 8.566904 4.466831 3.963137 2.612764 1.955318 3.745327 6.604678 8.409007 6.663195 6.515792 8.635643 9.247086 8.677608 7.288632 4.733305 2.480029 8.918469 4.823442 3.632843 3.628070 0.000000 0.7949086 0.2345757 0.2157716 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8598 LenP2D= 28176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.89D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -928.853870771763 -928.604030022734 0.249840749028 -929.137662958211 -0.533632935477 -929.198443789580 -0.060780831369 -929.248775231163 -0.050331441582 -929.254058319057 -0.005283087894 -929.254430424263 -0.000372105206 -929.254485208131 -0.000054783868 -929.254495217175 -0.000010009044 -929.254337165683 0.000158051492 -929.254337178695 -0.000000013012 -929.254337536251 -0.000000357556 -929.254338030149 -0.000000493898 -929.254338081782 -0.000000051633 -929.254338084684 -0.000000002902 -929.254338084755 -0.000000000071 -929.254338084782 -0.000000000027 -929.254338084815 -0.000000000033 -929.254338085 18 9.257346161741e+02 -5.030843838312e+03 1.748304624900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78770585e+00 -1.03854449e+00 1.14156647e+00 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001958849 -0.004288631 -0.017396438 -0.012663152 0.031673464 -0.006150654 -0.000611866 -0.019201224 0.023475776 -0.027207258 0.001416405 0.009423603 0.000701540 0.041973921 -0.048252872 0.014007493 -0.001188747 0.001596387 0.000002104 -0.002850571 0.001692945 0.021751295 0.007534890 -0.012030068 0.005306480 -0.003554261 0.000121978 0.002189779 -0.001658949 -0.003643595 0.017991134 0.001799638 0.001766667 -0.004536276 -0.000791107 -0.011079055 0.002873006 0.000793355 -0.005041339 -0.007771728 -0.031044732 0.040446540 -0.018519427 0.012809345 -0.009882673 0.017753891 -0.009208439 0.006762353 -0.012290948 0.007464265 -0.005204616 0.002364762 -0.001065057 0.001165413 -0.001938007 -0.008071706 -0.007040695 0.005526288 0.000719747 -0.005023224 0.005308098 -0.004416948 0.017875022 -0.008054224 0.003049872 0.004181983 0.004487468 -0.000674449 -0.003301897 0.006969701 -0.003183226 0.001555569 -0.002132962 -0.000146690 -0.003753589 0.000059765 0.002166146 0.005622117 0.005518673 0.002498727 -0.001264996 -0.001836870 -0.002231931 0.001870636 -0.002709896 -0.005761150 0.003382407 -0.005262250 -0.002769760 0.003822382 -0.001111382 -0.000044155 0.002375291 -0.001571451 -0.002292256 0.000400537 -0.006552627 -0.009455787 0.011528105 0.048252872 0.011887370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.274547410211 -929.274805380767 -0.000257970556 -929.274788350380 0.000017030387 -929.274811148014 -0.000022797633 -929.275015299679 -0.000204151665 -929.275013120726 0.000002178953 -929.275016316135 -0.000003195409 -929.275016440758 -0.000000124623 -929.275016503444 -0.000000062686 -929.275016503893 -0.000000000449 -929.275016504308 -0.000000000415 -929.275016504303 0.000000000005 -929.275016504301 0.000000000002 -929.275016504 13 9.251517540490e+02 -5.008837503196e+03 1.737374018260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800819 -18.793053 -18.787683 -18.780875 -18.748586 -14.069320 -14.057360 -13.974598 -10.044144 -10.006224 -9.988266 -9.985408 -9.983480 -9.975000 -9.965299 -9.963576 -9.922358 -9.916197 -0.992355 -0.978444 -0.961042 -0.951963 -0.945830 -0.901814 -0.879883 -0.805462 -0.736789 -0.726643 -0.701099 -0.661335 -0.636610 -0.606521 -0.592306 -0.574039 -0.559432 -0.509635 -0.507017 -0.499341 -0.487434 -0.469448 -0.452185 -0.441002 -0.433606 -0.429358 -0.423550 -0.409390 -0.404533 -0.392995 -0.384287 -0.377558 -0.370525 -0.361804 -0.355144 -0.340859 -0.338338 -0.329206 -0.311072 -0.307949 -0.298718 -0.292429 -0.275367 -0.257471 -0.239182 -0.238166 -0.230346 -0.222659 -0.212791 -0.201363 -0.069435 -0.035724 -0.010167 0.006194 0.024572 0.041971 0.055453 0.061983 0.075074 0.083104 0.084637 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13246 0.85926 0.95025 0.92552 1.10720 1.15603 1.12772 0.29832 0.32745 0.35467 1.13236 0.85942 0.94809 0.91409 1.25743 1.10133 1.07539 0.45563 0.38721 0.28943 1.13234 0.85947 0.94251 0.92064 1.29462 1.17345 0.97211 0.50418 0.45073 0.22531 1.13237 0.85949 0.94863 0.90468 1.12822 1.07816 1.22660 0.42181 0.28806 0.43877 1.13251 0.85920 0.97128 0.86333 1.28979 1.04944 1.04519 0.44390 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0.000010486 0.000020333 0.000087973 -0.000091159 -0.000014626 -0.000013638 0.000004409 0.000021380 -0.000024808 -0.000005775 0.000006217 0.000009877 0.000009685 -0.000007934 -0.000046207 0.000048369 0.000034639 0.000014276 0.000008940 0.000001934 0.000010914 -0.000004634 0.000006080 0.000020482 -0.000003655 -0.000012423 -0.000026212 -0.000050180 -0.000012516 -0.000031115 -0.000000073 -0.000013639 -0.000025715 -0.000012988 -0.000026371 0.000007470 -0.000007219 0.000000846 0.000016282 -0.000019275 -0.000016213 0.000007588 0.000013264 0.000004142 0.000005486 0.000012203 0.000005786 0.000007546 0.000009249 -0.000008721 0.000003526 0.000005243 -0.000001662 242.12409999999988 AuxInfo=1/0/N:18,16,15,13,12,17,10,9,11,14,8,7,6,4,3,2,5,1/CRV:2.3,3.3,6.3,10.3,11.2,17.1/rA:33OOOOO1NNN2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s6s9;s1s10;s4s12;s5s6s7;s6;s15;s7s8s16;s7;s9;s10;s11;s12;s13;s13;s2;s3;s15;s16;s4;s18;s18;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000270478 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H15N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.12409999999988 0 1 AuxInfo=1/0/N:18,16,15,13,12,17,10,9,11,14,8,7,6,4,3,2,5,1/CRV:2.3,3.3,6.3,10.3,11.2,17.1/rA:33OOOOO1NNN2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s6s9;s1s10;s4s12;s5s6s7;s6;s15;s7s8s16;s7;s9;s10;s11;s12;s13;s13;s2;s3;s15;s16;s4;s18;s18;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1861.inp" -scrdir="/scratch/" chk=000270478-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 000270478 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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| 0.000301 0.000078 0.022807 0.010090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.589618e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.0367358483 210 492 210 68 68 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 33 33 33 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 0 0 0 242.12409999999988 AuxInfo=1/0/N:18,16,15,13,12,17,10,9,11,14,8,7,6,4,3,2,5,1/CRV:2.3,3.3,6.3,10.3,11.2,17.1/rA:33OOOOO1NNN2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s6s9;s1s10;s4s12;s5s6s7;s6;s15;s7s8s16;s7;s9;s10;s11;s12;s13;s13;s2;s3;s15;s16;s4;s18;s18;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.128943 0.000000 3.477756 3.698810 0.000000 3.746913 4.816175 3.555711 0.000000 3.553289 4.642189 5.899870 7.286070 0.000000 2.464677 3.736460 3.685424 5.701972 2.351257 0.000000 4.520592 5.940368 5.835413 7.881538 2.345011 2.404149 0.000000 6.312364 7.796345 6.734231 9.132293 4.691602 4.173512 2.347469 0.000000 2.385223 1.465850 2.538745 4.399658 4.106795 2.567706 4.910761 6.565433 0.000000 2.436395 2.498170 1.473818 3.008929 5.214649 3.349988 5.726817 7.096488 1.565176 0.000000 1.482310 2.476344 3.373815 4.790222 2.746875 1.473368 3.732073 5.641120 1.551984 2.479773 0.000000 1.488617 3.359497 2.430209 2.476166 4.885424 3.237555 5.441555 6.871011 2.470968 1.548548 2.414109 0.000000 2.434672 4.056312 3.548040 1.467823 5.980801 4.665657 6.791866 8.275045 3.635570 2.595323 3.662154 1.537311 0.000000 3.355233 4.666698 5.119634 6.914498 1.263932 1.435083 1.402156 3.668913 3.767058 4.716003 2.467295 4.443390 5.738614 0.000000 3.221386 4.466164 3.134129 5.698792 3.621749 1.400219 2.774841 3.714255 3.063349 3.391809 2.519261 3.423918 4.944110 2.471585 0.000000 4.427530 5.777133 4.233524 6.849078 4.124883 2.414616 2.438360 2.504188 4.399860 4.709940 3.772823 4.659873 6.140429 2.861281 1.366970 0.000000 5.043250 6.496965 5.566407 7.941712 3.673258 2.859130 1.432397 1.319042 5.260324 5.821141 4.329123 5.621768 7.051025 2.518280 2.467174 1.463442 0.000000 5.673030 7.061666 7.301184 9.183190 2.791466 3.761544 1.480822 2.708193 6.191846 7.107641 4.933326 6.747295 8.006360 2.467240 4.255628 3.793921 2.483821 0.000000 3.338372 2.043823 2.632442 5.229450 4.360205 2.712515 4.837558 6.287046 1.101004 2.231457 2.228757 3.359562 4.621827 3.873286 2.941397 4.140718 5.039565 6.133063 0.000000 3.163685 2.499482 2.125874 2.715946 6.061907 4.375265 6.773086 8.191968 2.193662 1.105583 3.325435 2.214351 2.628239 5.694257 4.483967 5.798985 6.913413 8.124223 2.832836 0.000000 2.074058 2.551171 4.412337 5.540501 2.180796 2.061298 3.826907 5.992075 2.219086 3.387933 1.100771 3.293413 4.297464 2.431681 3.364438 4.472987 4.730992 4.774939 2.822462 4.055056 0.000000 2.136153 4.290388 2.357452 2.792595 5.158965 3.286388 5.246420 6.348089 3.160940 2.168636 2.951108 1.109899 2.188688 4.494084 3.084869 4.131570 5.183843 6.594154 3.830095 2.968319 3.938188 0.000000 2.684898 4.907203 4.391348 2.144186 6.062196 4.977497 6.854519 8.313837 4.442365 3.541902 4.116250 2.180044 1.107951 5.872565 5.302709 6.378248 7.154673 7.966064 5.445924 3.716115 4.661361 2.518687 0.000000 2.669404 3.609392 4.083336 2.052419 6.034547 4.996258 7.182840 8.873917 3.605118 2.852490 3.753548 2.180788 1.102438 5.991960 5.495418 6.771333 7.606580 8.332595 4.654957 2.600750 4.162838 3.103049 1.793561 0.000000 2.815911 0.992756 4.138270 4.497793 4.646769 4.002589 6.182903 8.160776 2.022531 2.742739 2.571226 3.189939 3.587008 4.833480 4.871462 6.202011 6.850531 7.237195 2.875847 2.652309 2.487505 4.237110 4.343908 2.958934 0.000000 4.304266 3.843934 0.989299 4.071314 6.550034 4.372339 6.493314 7.320247 2.898962 2.033073 4.031009 3.288756 4.258089 5.790597 3.804493 4.834210 6.186021 7.953582 2.734109 2.299971 4.992360 3.327365 5.193490 4.655612 4.424878 0.000000 3.208293 4.190801 2.092679 4.966607 4.475855 2.127124 3.868531 4.648593 2.726934 2.652865 2.693378 2.935748 4.441637 3.435783 1.095218 2.158138 3.475796 5.349295 2.600511 3.711150 3.714493 2.551651 4.953189 5.045025 4.648627 2.766618 0.000000 5.206884 6.485897 4.364555 7.133826 5.216773 3.402709 3.433516 2.803661 5.060705 5.143268 4.652509 5.175584 6.622434 3.953246 2.135326 1.091995 2.205493 4.679408 4.714752 6.194333 5.448536 4.495282 6.884543 7.346221 6.964662 4.874835 2.496534 0.000000 4.052455 5.452488 3.497593 0.990701 7.521469 5.783316 7.834423 8.857569 4.801341 3.325896 5.096626 2.690261 2.025889 7.011320 5.572859 6.594906 7.738116 9.161532 5.537149 3.260010 5.954743 2.591990 2.420495 2.887611 5.227035 4.075984 4.807211 6.757605 0.000000 5.548479 6.819925 7.585091 9.214968 2.267310 3.911514 2.100759 3.789883 6.147048 7.179388 4.821947 6.786332 7.941799 2.482102 4.719888 4.539086 3.391082 1.098519 6.191217 8.126483 4.428130 6.795101 7.881847 8.137882 6.901302 8.241481 5.779952 5.517814 9.299615 0.000000 6.097670 7.856351 7.797321 9.484419 3.554572 4.388149 2.119386 2.651186 6.912135 7.662943 5.580479 7.126727 8.318847 3.192321 4.735803 4.118183 2.753406 1.102115 6.930180 8.707061 5.503200 6.849697 8.149486 8.735508 7.964680 8.518777 5.815200 4.888282 9.379540 1.814642 0.000000 6.520633 7.579332 7.801342 9.983457 3.556126 4.390325 2.119982 2.648123 6.721841 7.715985 5.618553 7.527690 8.860991 3.195510 4.734221 4.111398 2.750212 1.102107 6.493812 8.729071 5.465049 7.365668 8.901264 9.177122 7.865823 8.360377 5.810607 4.876331 9.953836 1.815098 1.778547 0.000000 6.796678 8.260207 6.752583 9.283740 5.578706 4.715012 3.248609 1.037809 6.947770 7.319456 6.175820 7.154394 8.566904 4.466831 3.963137 2.612764 1.955317 3.745326 6.604678 8.409007 6.663195 6.515792 8.635643 9.247086 8.677608 7.288632 4.733306 2.480028 8.918469 4.823442 3.632843 3.628069 0.000000 C10H15N3O5 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 0 0 0 242.12409999999988 AuxInfo=1/0/N:18,16,15,13,12,17,10,9,11,14,8,7,6,4,3,2,5,1/CRV:2.3,3.3,6.3,10.3,11.2,17.1/rA:33OOOOO1NNN2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s6s9;s1s10;s4s12;s5s6s7;s6;s15;s7s8s16;s7;s9;s10;s11;s12;s13;s13;s2;s3;s15;s16;s4;s18;s18;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7949086 0.2345757 0.2157716 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= 9591 NPrTT= 49251 LenC2= 8598 LenP2D= 28176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.89D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -928.879016623366 -928.966157076166 -0.087140452800 -929.106230256953 -0.140073180787 -928.163329114689 0.942901142264 -929.199702161087 -1.036373046398 -929.266661055259 -0.066958894172 -929.274323235153 -0.007662179893 -929.274963233086 -0.000639997934 -929.275003108616 -0.000039875530 -929.275016810505 -0.000013701889 -929.274999993194 0.000016817311 -929.275000316607 -0.000000323413 -929.275000283999 0.000000032608 -929.275000427525 -0.000000143526 -929.275000442419 -0.000000014893 -929.275000442838 -0.000000000420 -929.275000442911 -0.000000000073 -929.275000442964 -0.000000000053 -929.275000442921 0.000000000043 -929.275000443 19 9.251518720936e+02 -5.008837656371e+03 1.737374047986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139758. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.66D-15 1.00D-09 XBig12= 3.50D+02 1.25D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 1.61D+02 2.40D+00. 99 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 7.01D-01 1.11D-01. 99 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 2.11D-04 1.77D-03. 75 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 1.88D-08 1.24D-05. 9 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 1.32D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 9.66D-15 1.00D-09 XBig12= 4.95D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.503 -17.909 148.891 6.207 6.396 99.668 332.886 -65.155 300.340 18.587 15.720 159.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2341.100S 2018-03-16T23:35:47.000+01:00 -18.80083 -18.79305 -18.78768 -18.78088 -18.74858 -14.06930 -14.05736 -13.97460 -10.04414 -10.00621 -9.98827 -9.98541 -9.98349 -9.97500 -9.96529 -9.96357 -9.92236 -9.91620 -0.99235 -0.97844 -0.96105 -0.95196 -0.94583 -0.90181 -0.87988 -0.80546 -0.73679 -0.72665 -0.70110 -0.66133 -0.63661 -0.60652 -0.59230 -0.57404 -0.55943 -0.50964 -0.50702 -0.49934 -0.48743 -0.46945 -0.45218 -0.44100 -0.43361 -0.42936 -0.42355 -0.40939 -0.40453 -0.39300 -0.38429 -0.37756 -0.37052 -0.36180 -0.35515 -0.34087 -0.33834 -0.32920 -0.31108 -0.30795 -0.29872 -0.29243 -0.27538 -0.25748 -0.23918 -0.23817 -0.23034 -0.22266 -0.21279 -0.20136 -0.06944 -0.03571 -0.01019 0.00620 0.02457 0.04198 0.05547 0.06198 0.07508 0.08310 0.08464 0.09841 0.10129 0.10891 0.11450 0.12066 0.12518 0.13303 0.13837 0.14786 0.15096 0.16347 0.16817 0.17975 0.18159 0.18715 0.19853 0.20064 0.20131 0.22324 0.22542 0.23562 0.23765 0.24383 0.25885 0.26676 0.27227 0.28880 0.29418 0.30634 0.31362 0.31645 0.32675 0.33171 0.33992 0.34694 0.34893 0.35673 0.36412 0.36927 0.37736 0.38293 0.38783 0.39634 0.40798 0.41823 0.42528 0.43767 0.44459 0.45871 0.46935 0.48523 0.50627 0.51891 0.55528 0.56556 0.57128 0.57690 0.59468 0.60604 0.61449 0.64371 0.65263 0.65747 0.67420 0.70746 0.72480 0.73347 0.75669 0.76330 0.78710 0.80274 0.81279 0.83150 0.84358 0.84528 0.85799 0.86053 0.88542 0.88657 0.91291 0.92473 0.94142 0.94647 0.95864 0.97349 0.99719 1.00740 1.02025 1.02567 1.03957 1.05702 1.07922 1.08409 1.09718 1.12226 1.12874 1.15148 1.15935 1.18423 1.24853 1.28175 1.28915 1.31440 1.34481 1.41018 1.46739 1.50494 1.56281 1.61138 1.67434 1.68746 1.73929 1.79914 22.32211 22.40415 22.41390 22.50019 22.53941 22.54598 22.57528 22.60098 22.63154 22.70464 31.47988 31.49236 31.55566 41.44787 41.48220 41.49885 41.53251 41.54717 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 31 32 33 O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.238919 -0.420355 -0.475277 -0.426759 -0.281923 -0.193167 -0.204602 -0.351289 -0.157681 -0.165428 -0.156472 -0.060618 -0.391667 0.277637 -0.112649 -0.334288 0.130230 -0.606593 0.275692 0.284249 0.308241 0.242018 0.228281 0.216807 0.352431 0.360227 0.326838 0.230188 0.345660 0.261755 0.253720 0.252444 0.231269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N N N C C C C C C C C C C -0.238919 -0.067925 -0.115051 -0.081099 -0.281923 -0.193167 -0.204602 -0.120020 0.118011 0.118821 0.151769 0.181400 0.053421 0.277637 0.214189 -0.104099 0.130230 0.161326 0.00000 1.19319649e+00 1.46715724e+00 4.58414851e-01 1.95502849e+02 -1.79090941e+01 1.48890872e+02 6.20694866e+00 6.39595089e+00 9.96680600e+01 -3.9979 -0.0008 -0.0007 0.0006 8.4304 10.8493 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