Gaussian 09 GINC-KIMIK2020 CBGUSER 000299748 EM64L-G09RevD.01 19-Apr-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 242.1686999999999 0 1 AuxInfo=1/0/N:8,9,18,19,12,13,15,16,6,7,17,10,14,11,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:40OO1NNN2CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s3;s3;;s1s2s10;s10;s10;s5;s12s14;s13s14;s4s5;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2057.inp" -scrdir="/scratch/" chk=000299748.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299748 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 7 11 11 6 8 9 17 18 19 14 17 7 20 21 22 23 24 25 26 27 28 29 11 12 13 15 30 16 31 15 16 32 33 34 35 36 37 38 39 40 1.4602 1.3815 1.2124 1.4966 1.492 1.4928 1.4087 1.4847 1.4861 1.4166 1.3133 1.535 1.1098 1.1142 1.1028 1.1041 1.103 1.0994 1.102 1.1021 1.0997 1.1016 1.4749 1.409 1.4034 1.3885 1.0945 1.3926 1.094 1.414 1.412 1.0897 1.0868 1.1073 1.1018 1.1085 1.1003 1.1046 1.1023 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 7 6 6 8 17 17 18 14 3 3 3 7 7 20 1 1 1 6 6 22 3 3 3 24 24 25 3 3 3 27 27 28 11 11 12 1 1 2 10 10 15 10 10 16 5 5 15 12 12 14 13 13 14 4 4 5 4 4 4 35 35 36 4 4 4 38 38 39 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 8 9 9 18 19 19 17 7 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 2 10 10 15 30 30 16 31 31 15 16 16 14 32 32 14 33 33 5 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.984 111.2552 111.0935 110.6052 118.175 115.4932 113.8231 122.4376 106.3202 114.0522 111.7737 110.0204 108.8813 105.7481 109.403 109.1311 101.3098 112.2833 113.4078 110.6904 108.8691 115.0448 108.8974 108.4556 106.9484 108.3301 108.7053 114.9764 109.1985 108.2627 107.104 108.3141 118.2014 121.7788 120.0186 121.0613 110.6606 128.2771 120.2691 119.1749 120.5559 120.2255 119.4094 120.3651 117.0461 122.7355 120.0854 119.6856 120.8766 119.4338 119.7123 120.0083 120.259 120.1326 113.9648 125.7817 113.3155 109.2613 109.6313 107.0785 109.427 107.9666 108.9452 110.7038 113.3456 106.979 108.0971 108.5443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 18 18 19 19 17 17 17 19 19 19 17 17 17 18 18 18 17 17 14 14 3 3 3 20 20 20 21 21 21 12 12 13 13 11 11 13 13 11 11 12 12 10 10 30 30 10 10 31 31 5 5 16 16 5 5 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 7 7 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 14 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 22 23 2 10 7 20 21 7 20 21 24 25 26 24 25 26 27 28 29 27 28 29 5 34 5 34 35 36 37 35 36 37 38 39 40 38 39 40 15 16 4 34 1 22 23 1 22 23 1 22 23 1 2 1 2 15 30 15 30 16 31 16 31 14 32 14 32 14 33 14 33 12 32 12 32 13 33 13 33 -73.462 49.7473 166.5395 2.1941 -178.1494 -136.952 101.6264 -18.2629 99.3525 -22.069 -141.9583 60.0508 -61.8847 176.3217 -175.9763 62.0882 -59.7054 -173.1949 65.2918 -56.6633 62.7394 -58.774 179.2709 9.0795 -174.6904 148.8123 -34.9576 70.7551 -48.5436 -166.6792 -69.6198 171.0815 52.9459 162.4843 45.1104 -77.1275 -56.0391 -173.4129 64.3492 138.9762 -45.218 166.9502 -8.8026 -163.7669 74.9115 -51.4925 -39.8021 -161.1237 72.4723 75.6599 -45.6617 -172.0657 -179.9733 -0.3481 0.417 -179.9577 179.8396 -0.1723 -0.5436 179.4445 -179.6783 0.2637 0.719 -179.339 0.1009 179.365 -179.887 -0.623 -0.4489 -178.8101 179.6097 1.2485 176.0911 -3.1836 0.1682 -179.1065 -175.6772 2.6798 0.0055 178.3625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 9467 LenP2D= 29655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.41D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00138 0.00303 0.00431 0.00469 0.00476 0.00709 0.00892 0.01100 0.01262 0.01560 0.01736 0.01820 0.01905 0.01957 0.02012 0.02046 0.02076 0.02104 0.02117 0.02129 0.02143 0.02771 0.04447 0.04685 0.05297 0.05573 0.05727 0.06144 0.06834 0.06872 0.07150 0.07207 0.07221 0.07231 0.07312 0.07478 0.08828 0.11612 0.12543 0.13686 0.14613 0.15526 0.15665 0.15932 0.15996 0.15999 0.16000 0.16000 0.16001 0.16009 0.16021 0.16031 0.16059 0.16089 0.16159 0.16191 0.16659 0.18272 0.18594 0.19694 0.22038 0.22340 0.22882 0.23299 0.23835 0.24301 0.24945 0.25011 0.25113 0.25140 0.25796 0.27095 0.28721 0.29111 0.30971 0.32290 0.32625 0.32804 0.32925 0.33154 0.33202 0.33257 0.33356 0.33397 0.33413 0.33442 0.33447 0.33469 0.33486 0.33521 0.33616 0.33662 0.33740 0.34150 0.34187 0.34310 0.34407 0.34427 0.34847 0.35165 0.35660 0.40062 0.40573 0.41365 0.42746 0.43993 0.44293 0.45719 0.46051 0.50888 0.52650 0.63951 0.89102 RFO step: Lambda=-4.36856268D-08. 1 2 0.00098731 0.00000055 0.00000030 0.00000005 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 R35 R36 R37 R38 R39 R40 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.81380 2.65767 2.38018 2.79793 2.78858 2.78829 2.60391 2.77766 2.77113 2.65941 2.48485 2.91374 2.11206 2.08533 2.08389 2.08170 2.08585 2.11602 2.08909 2.08812 2.11704 2.08647 2.80173 2.68893 2.68442 2.64981 2.06945 2.65545 2.06697 2.69731 2.70490 2.06807 2.07235 2.09202 2.09237 2.07990 2.09223 2.09266 2.08455 2.09427 2.02602 1.98719 1.97665 1.96016 2.11088 2.11888 2.05240 2.12205 1.92182 1.96344 1.90631 1.90464 1.89036 1.87541 1.93760 1.91430 1.81448 1.92018 1.94975 1.92515 1.91539 1.98291 1.91113 1.88766 1.88325 1.88070 1.91549 1.97250 1.92687 1.88649 1.87837 1.88122 2.06713 2.13757 2.07840 2.13617 1.95642 2.19059 2.10487 2.06655 2.11175 2.10249 2.07573 2.10491 2.05929 2.15757 2.06538 2.10776 2.11478 2.06063 2.10704 2.08987 2.08564 2.14263 1.98192 2.15812 1.92999 1.88495 1.93141 1.90970 1.89528 1.91245 1.93354 1.92156 1.93980 1.89030 1.88686 1.89036 -1.42578 0.69994 2.75851 0.00024 -3.13850 -2.55073 1.60383 -0.47700 1.46482 -0.66381 -2.74464 0.95109 -1.16444 3.01522 -3.05625 1.11140 -0.99212 -2.99343 1.18270 -0.92571 1.00854 -1.09851 3.07626 -0.04088 3.13419 3.05098 -0.05713 2.09018 0.00110 -2.09217 -1.00351 -3.09259 1.09732 2.16627 0.07579 -2.01879 -1.02345 -3.11393 1.07468 2.56345 -0.62566 3.01404 -0.16443 -2.94290 1.21801 -0.92629 -0.77977 -2.90206 1.23684 1.25683 -0.86546 -3.00975 3.13070 -0.00794 0.00289 -3.13575 -3.13742 0.00168 -0.00913 3.12997 3.13888 0.00942 0.01116 -3.11831 -0.01186 3.13539 3.13229 -0.00365 0.00771 -3.09541 3.13697 0.03385 3.12679 -0.02029 0.03015 -3.11692 -3.12201 -0.01880 -0.02809 3.07512 0.00000 0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 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0.00002 -0.00004 -0.00024 0.00029 -0.00006 0.00007 0.00004 -0.00011 0.00001 -0.00020 0.00019 -0.00011 -0.00006 0.00017 0.00001 0.00003 -0.00008 -0.00003 -0.00004 0.00010 0.00007 0.00001 -0.00008 0.00003 0.00001 -0.00004 -0.00101 -0.00113 -0.00105 0.00002 0.00010 -0.00094 -0.00106 -0.00106 -0.00078 -0.00091 -0.00090 0.00032 0.00036 0.00036 0.00023 0.00027 0.00027 -0.00035 -0.00030 -0.00033 -0.00020 -0.00016 -0.00018 0.00033 0.00023 -0.00055 -0.00066 -0.00097 -0.00096 -0.00106 -0.00012 -0.00012 -0.00021 0.00083 0.00075 0.00084 -0.00002 -0.00011 -0.00002 0.00150 0.00138 -0.00038 -0.00027 -0.00021 -0.00017 -0.00014 0.00000 0.00004 0.00008 -0.00011 -0.00007 -0.00003 0.00010 0.00019 0.00020 0.00030 -0.00002 0.00004 -0.00012 -0.00006 -0.00011 -0.00001 -0.00001 0.00010 0.00006 0.00005 0.00000 -0.00001 0.00021 0.00022 0.00010 0.00011 0.00002 0.00003 0.00013 0.00014 -0.00014 -0.00016 -0.00026 -0.00028 2.81372 2.65780 2.38011 2.79782 2.78859 2.78832 2.60384 2.77766 2.77111 2.65946 2.48490 2.91376 2.11215 2.08533 2.08387 2.08172 2.08584 2.11604 2.08906 2.08809 2.11705 2.08644 2.80178 2.68892 2.68437 2.64978 2.06944 2.65545 2.06697 2.69734 2.70485 2.06807 2.07235 2.09204 2.09240 2.07988 2.09221 2.09266 2.08455 2.09428 2.02608 1.98712 1.97669 1.96006 2.11087 2.11894 2.05232 2.12201 1.92204 1.96354 1.90619 1.90456 1.89021 1.87542 1.93740 1.91439 1.81461 1.92014 1.94980 1.92512 1.91536 1.98291 1.91115 1.88765 1.88329 1.88069 1.91544 1.97244 1.92691 1.88651 1.87839 1.88125 2.06713 2.13757 2.07841 2.13616 1.95641 2.19060 2.10482 2.06662 2.11174 2.10250 2.07575 2.10487 2.05905 2.15786 2.06533 2.10783 2.11482 2.06052 2.10705 2.08967 2.08583 2.14252 1.98186 2.15829 1.93000 1.88499 1.93133 1.90967 1.89525 1.91255 1.93361 1.92156 1.93972 1.89032 1.88687 1.89032 -1.42679 0.69881 2.75746 0.00026 -3.13840 -2.55167 1.60276 -0.47806 1.46404 -0.66471 -2.74554 0.95141 -1.16408 3.01558 -3.05602 1.11167 -0.99186 -2.99378 1.18240 -0.92604 1.00834 -1.09867 3.07608 -0.04055 3.13442 3.05043 -0.05779 2.08921 0.00014 -2.09323 -1.00364 -3.09271 1.09710 2.16710 0.07654 -2.01795 -1.02347 -3.11403 1.07466 2.56495 -0.62428 3.01366 -0.16470 -2.94311 1.21783 -0.92642 -0.77977 -2.90201 1.23691 1.25672 -0.86552 -3.00978 3.13080 -0.00774 0.00309 -3.13545 -3.13744 0.00172 -0.00925 3.12991 3.13877 0.00941 0.01115 -3.11821 -0.01180 3.13544 3.13229 -0.00366 0.00791 -3.09519 3.13707 0.03396 3.12681 -0.02025 0.03028 -3.11679 -3.12214 -0.01895 -0.02835 3.07484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.003702 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.526478e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 7 11 11 6 8 9 17 18 19 14 17 7 20 21 22 23 24 25 26 27 28 29 11 12 13 15 30 16 31 15 16 32 33 34 35 36 37 38 39 40 1.489 1.4064 1.2595 1.4806 1.4757 1.4755 1.3779 1.4699 1.4664 1.4073 1.3149 1.5419 1.1177 1.1035 1.1027 1.1016 1.1038 1.1197 1.1055 1.105 1.1203 1.1041 1.4826 1.4229 1.4205 1.4022 1.0951 1.4052 1.0938 1.4274 1.4314 1.0944 1.0966 1.107 1.1072 1.1006 1.1072 1.1074 1.1031 1.1082 -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 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 7 6 6 8 17 17 18 14 3 3 3 7 7 20 1 1 1 6 6 22 3 3 3 24 24 25 3 3 3 27 27 28 11 11 12 1 1 2 10 10 15 10 10 16 5 5 15 12 12 14 13 13 14 4 4 5 4 4 4 35 35 36 4 4 4 38 38 39 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 8 9 9 18 19 19 17 7 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 2 10 10 15 30 30 16 31 31 15 16 16 14 32 32 14 33 33 5 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.0825 113.8575 113.2535 112.3086 120.9443 121.4031 117.5941 121.5844 110.1121 112.4969 109.2234 109.1276 108.3095 107.4529 111.0163 109.6811 103.9619 110.018 111.7123 110.3032 109.7437 113.6125 109.4996 108.1549 107.9025 107.7561 109.7495 113.0158 110.4013 108.0879 107.6225 107.7861 118.4381 122.4736 119.0837 122.3936 112.0946 125.5115 120.6004 118.4049 120.9946 120.4636 118.9303 120.6024 117.9887 123.6197 118.3376 120.766 121.1681 118.0652 120.7247 119.7405 119.4984 122.7635 113.5556 123.6512 110.5802 108.0 110.6616 109.4176 108.5918 109.5752 110.7836 110.0971 111.1425 108.306 108.1091 108.3096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 18 18 19 19 17 17 17 19 19 19 17 17 17 18 18 18 17 17 14 14 3 3 3 20 20 20 21 21 21 12 12 13 13 11 11 13 13 11 11 12 12 10 10 30 30 10 10 31 31 5 5 16 16 5 5 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 7 7 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 14 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 22 23 2 10 7 20 21 7 20 21 24 25 26 24 25 26 27 28 29 27 28 29 5 34 5 34 35 36 37 35 36 37 38 39 40 38 39 40 15 16 4 34 1 22 23 1 22 23 1 22 23 1 2 1 2 15 30 15 30 16 31 16 31 14 32 14 32 14 33 14 33 12 32 12 32 13 33 13 -81.6913 40.1035 158.0509 0.0138 -179.8229 -146.1459 91.8926 -27.3303 83.9282 -38.0334 -157.2562 54.4935 -66.7177 172.7594 -175.1103 63.6784 -56.8444 -171.5108 67.7637 -53.0393 57.7852 -62.9402 176.2568 -2.3424 179.576 174.8081 -3.2735 119.7587 0.0633 -119.8726 -57.4971 -177.1926 62.8715 124.1181 4.3426 -115.6679 -58.6393 -178.4149 61.5746 146.875 -35.8476 172.6916 -9.4211 -168.6155 69.7866 -53.0723 -44.6777 -166.2755 70.8655 72.0109 -49.587 -172.446 179.3758 -0.4549 0.1655 -179.6652 -179.7607 0.0964 -0.523 179.3341 179.8448 0.5395 0.6394 -178.6659 -0.6794 179.6443 179.4672 -0.209 0.4415 -177.3541 179.7351 1.9395 179.1516 -1.1623 1.7275 -178.5865 -178.8779 -1.077 -1.6094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:8,9,18,19,12,13,15,16,6,7,17,10,14,11,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:40OO1NNN2CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s3;s3;;s1s2s10;s10;s10;s5;s12s14;s13s14;s4s5;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259764 0.000000 3.703363 4.339981 0.000000 8.389053 8.760091 11.875786 0.000000 6.348782 6.476702 9.885837 2.359331 0.000000 2.444849 3.034968 1.496638 10.462441 8.440152 0.000000 1.460154 2.704162 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13.581353 2.128541 3.597025 12.109343 11.517775 14.368192 14.156237 7.833117 9.305789 7.100320 7.339027 4.994362 5.703850 5.994946 3.206232 1.107234 2.785480 11.743234 11.893452 11.831470 11.966338 14.113707 14.347020 15.429392 15.230702 14.119475 13.733237 7.785807 8.159276 5.322135 5.886293 4.083343 0.000000 8.661688 8.565218 12.301912 2.090879 2.340637 10.848722 10.119504 13.151794 12.918461 6.437750 7.895252 5.703194 6.009637 3.663027 4.329848 4.723323 2.522144 1.100634 3.420316 10.593333 10.652653 10.349943 10.558331 12.873153 13.242451 14.183087 13.964569 12.993726 12.455117 6.403438 6.871493 4.013930 4.750272 3.616375 1.802124 0.000000 9.800442 10.016237 13.488289 2.129501 3.621125 12.053124 11.278094 14.427835 13.957608 7.749630 9.216789 7.224903 7.063367 4.956992 5.895514 5.692690 3.207733 1.107160 2.825754 11.712519 11.975480 11.594193 11.585348 14.245093 14.494471 15.446378 15.006804 13.987561 13.407693 8.025709 7.757220 5.735465 5.377646 4.081552 1.798180 1.803816 0.000000 9.961695 10.611212 13.431277 2.128177 4.386167 12.023817 11.433212 14.375722 13.683075 8.203156 9.638638 7.998673 7.221384 5.551592 6.788309 5.846728 3.234772 2.796031 1.107388 11.456769 12.070158 11.980875 11.636125 14.362169 14.278456 15.399615 14.756650 13.519660 13.134340 8.946895 7.682835 6.907310 5.195653 3.391524 3.149391 3.787916 2.658767 0.000000 8.880283 9.591430 12.143865 2.116334 3.882252 10.742324 10.322614 13.015168 12.376098 7.224827 8.604237 7.127217 6.233869 4.796226 6.040662 4.948560 2.568626 3.442428 1.103099 10.087996 10.778482 10.958183 10.565172 13.038383 12.827366 14.052191 13.464897 12.121322 11.905979 8.091463 6.657211 6.295086 4.332782 2.195901 3.789823 4.205615 3.803240 1.791786 0.000000 10.113759 10.493952 13.430218 2.133290 4.313705 11.987117 11.578129 14.220474 13.792447 8.198251 9.635734 7.806876 7.410507 5.516489 6.551024 6.067901 3.190997 2.823242 1.108241 11.396732 11.895628 12.118715 11.925054 14.136441 14.034584 15.286258 14.890169 13.564353 13.374924 8.652566 8.007373 6.504156 5.653451 3.343501 2.643607 3.783511 3.252382 1.793720 1.792518 0.000000 1.1516760 0.0973119 0.0928415 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= 216 216 216 216 216 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 9393 LenP2D= 29406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 215 215 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -859.290579607110 -859.301628710310 -0.011049103200 -859.497359845924 -0.195731135615 -858.921378156201 0.575981689723 -859.577027230674 -0.655649074473 -859.628158936268 -0.051131705593 -859.629865707214 -0.001706770946 -859.629905476705 -0.000039769491 -859.629913731845 -0.000008255141 -859.629920108694 -0.000006376849 -859.630024155826 -0.000104047132 -859.630024214078 -0.000000058251 -859.630024289648 -0.000000075570 -859.630024402854 -0.000000113206 -859.630024426843 -0.000000023989 -859.630024427136 -0.000000000293 -859.630024427156 -0.000000000020 -859.630024427185 -0.000000000029 -859.630024427 18 8.559094627987e+02 -4.663849648169e+03 1.618420112586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56580716e+00 -1.56522148e+00 -4.34055408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013936469 -0.005102808 -0.018406465 -0.028501127 0.029021622 0.059039699 -0.000666913 -0.017647233 0.013680115 -0.003729320 -0.010146847 0.018965909 -0.003448123 -0.006094717 -0.000172344 -0.007416173 0.011194129 0.000302474 0.003175131 -0.003399279 -0.002689831 -0.002379818 0.013263184 -0.009294290 -0.002671166 0.016283453 -0.006534281 -0.007089430 0.003147592 0.005387638 0.026351366 -0.020699809 -0.043230458 -0.004956576 0.003012388 0.009068458 -0.005335086 -0.005007336 -0.010446473 0.021364426 -0.000926941 0.002758449 0.002787399 0.002740805 0.003244717 0.000921668 -0.001917025 -0.002780680 0.012294993 0.014519404 -0.008429352 -0.008040455 0.008309257 -0.011347177 0.003789212 0.001452456 -0.012482319 -0.001059019 -0.002524342 -0.003491330 -0.003968417 -0.000150948 -0.006882481 -0.004086363 -0.000745271 0.000986905 -0.007938377 -0.000312322 0.003105064 0.000814787 0.000100388 0.000995321 0.002586803 -0.009210979 0.004598219 -0.002431016 -0.000892798 -0.000759473 -0.002114062 -0.000450544 -0.000697586 0.002296082 -0.008031726 0.006914924 0.001854736 -0.000449236 -0.001455780 -0.001447004 -0.000085512 -0.000087926 -0.000288910 0.000552710 0.001142709 0.003126651 0.000431179 0.000955887 0.003779911 -0.001331659 -0.004736335 -0.000360865 0.000624387 0.002085456 -0.000690790 -0.002640760 0.004550483 0.000520650 -0.004715616 0.001728907 0.002071462 -0.002946324 -0.001008430 0.000000632 0.000042582 0.000296625 -0.002558982 -0.000008215 0.000090398 -0.000494386 0.000742712 0.005034657 0.059039699 0.010339580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.645672053903 -859.645683985718 -0.000011931815 -859.645683689725 0.000000295993 -859.645684059304 -0.000000369579 -859.645684086257 -0.000000026953 -859.645684090498 -0.000000004241 -859.645684090815 -0.000000000317 -859.645684090840 -0.000000000025 -859.645684090842 -0.000000000002 -859.645684091 9 8.554198472376e+02 -4.638501982584e+03 1.606039245752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787395 -18.739782 -14.047590 -13.986273 -13.984090 -10.010063 -9.977748 -9.948678 -9.940782 -9.937654 -9.930918 -9.912501 -9.908671 -9.907524 -9.905438 -9.904428 -9.901167 -9.901055 -9.895417 -0.986003 -0.909021 -0.900041 -0.835254 -0.830603 -0.766533 -0.696593 -0.676506 -0.671638 -0.671196 -0.641625 -0.632221 -0.598408 -0.560930 -0.545145 -0.523552 -0.513760 -0.491114 -0.482860 -0.464984 -0.449302 -0.434125 -0.425957 -0.417479 -0.411719 -0.402037 -0.396688 -0.387589 -0.377377 -0.373421 -0.372931 -0.371753 -0.369129 -0.366312 -0.351971 -0.341741 -0.341193 -0.332923 -0.329688 -0.323262 -0.318202 -0.305180 -0.303616 -0.294070 -0.277429 -0.247763 -0.239377 -0.222427 -0.212098 -0.204140 -0.179372 -0.155844 -0.072557 -0.032404 -0.023961 0.032326 0.055019 0.064194 0.081289 0.082965 0.093028 0.103464 0.104652 0.110752 0.114864 0.118531 0.121589 0.126729 0.134575 0.142469 0.145159 0.153302 0.157908 0.162478 0.168904 0.169667 0.170045 0.173692 0.180700 0.182435 0.186849 0.187615 0.194027 0.197070 0.203561 0.209709 0.215668 0.218805 0.225048 0.230021 0.236418 0.255334 0.259427 0.265345 0.268032 0.272992 0.280491 0.285333 0.297163 0.299651 0.308837 0.313018 0.322543 0.329148 0.334624 0.335821 0.340698 0.345482 0.348755 0.358041 0.358861 0.370250 0.371074 0.379070 0.384241 0.389476 0.398003 0.403066 0.405014 0.416776 0.421144 0.426617 0.440420 0.441491 0.452275 0.457817 0.470639 0.485870 0.495886 0.500661 0.519574 0.522628 0.547775 0.560167 0.568787 0.621724 0.635354 0.638532 0.641191 0.652907 0.664010 0.682748 0.698381 0.709616 0.721165 0.760403 0.772415 0.783316 0.794517 0.816990 0.826705 0.846099 0.851295 0.865612 0.869387 0.906303 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1.15954 0.83059 0.86288 0.72968 0.96692 1.05102 0.96438 0.07965 0.18567 0.29800 1.17434 0.81423 0.73475 0.61955 0.79062 0.91218 0.93067 0.02520 0.17527 0.17115 1.17447 0.81408 0.75330 0.60387 0.65751 0.95899 0.95293 0.04573 0.15514 0.17331 1.17431 0.81436 0.73491 0.68456 0.89513 0.93291 0.84289 0.18671 0.21608 0.13776 1.17430 0.81434 0.73464 0.68610 0.93729 0.87936 0.85631 0.22396 0.17361 0.13786 1.17430 0.81393 0.74922 0.47668 0.88029 0.85059 0.89199 -0.06424 0.09424 -0.08261 1.17461 0.81383 0.80318 0.24026 0.91430 0.75699 0.77734 0.06302 0.15176 0.11744 1.17441 0.81400 0.75471 0.55581 0.92729 0.79987 0.87655 0.06886 0.20759 0.15993 1.17441 0.81397 0.75335 0.57286 0.92879 0.79285 0.88170 0.05969 0.19261 0.17056 1.17444 0.81407 0.77045 0.37031 0.84286 0.82643 0.89075 -0.01170 0.09282 -0.01078 1.17437 0.81404 0.75090 0.55450 0.92555 0.81489 0.87678 0.06042 0.20581 0.19122 1.17436 0.81407 0.74830 0.53088 0.91841 0.81880 0.88565 0.04663 0.25199 0.16080 1.17443 0.81437 0.77622 0.39342 0.85153 0.93312 0.78170 0.02121 0.20083 0.19873 1.17424 0.81440 0.73295 0.70618 0.90597 0.84830 0.93878 0.17150 0.13791 0.19781 1.17426 0.81441 0.73547 0.68879 0.92643 0.81603 0.94501 0.17043 0.10742 0.21113 0.51046 0.29427 0.51374 0.23643 0.50955 0.24966 0.51727 0.26510 0.51345 0.25102 0.50941 0.30227 0.51324 0.26638 0.51325 0.26005 0.50846 0.30069 0.51521 0.26422 0.51119 0.22261 0.51251 0.22258 0.51327 0.23774 0.51559 0.25244 0.51405 0.26540 0.51031 0.26626 0.50247 0.20456 0.51021 0.26395 0.51024 0.25779 0.51143 0.26264 0.50979 0.25702 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 34 35 36 37 38 39 40 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.289349 -0.268000 -0.096378 -0.077149 -0.128315 -0.347960 -0.289326 -0.619617 -0.617776 0.215613 0.187264 -0.339022 -0.340773 0.240361 -0.368503 -0.349892 -0.145564 -0.628050 -0.589372 0.195270 0.249821 0.240794 0.217628 0.235535 0.188311 0.220388 0.226699 0.190848 0.220570 0.266194 0.264915 0.248990 0.231969 0.220552 0.223434 0.292967 0.225836 0.231966 0.225930 0.233192 0.00000 1.97493240e+00 -1.83338579e+00 -7.03837154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0198 -4.6600 -1.7890 7.0791 -67.7748 -112.4277 -113.4248 -3.9898 -0.1092 1.7425 30.1009 -14.5519 -15.5490 -3.9898 -0.1092 1.7425 251.6162 35.1315 -26.3716 38.2531 -105.2561 -28.6531 4.2208 16.1072 -12.2651 13.8464 -11033.2473 -856.4047 -595.1436 -144.5100 -189.2908 -36.2496 -150.3026 -76.6798 -135.0964 -2284.9069 -2333.5187 -244.0145 -10.4972 -24.7420 24.7406 0 -859.6456841 5.081E-9 1.656E-5 22.3793195,-10.8190034,-11.5603161,-2.966345,-0.0811807,1.2954994 C01 [X(C14H21N3O2)] 1.9749324 -1.8333858 -0.7038372 @ -0.000052419 -0.000041014 -0.000030497 -0.000000507 0.000005541 -0.000004682 0.000018027 0.000018624 0.000007554 -0.000048140 0.000004679 -0.000017542 0.000015877 0.000031674 0.000049736 -0.000018644 0.000002799 -0.000006293 0.000030716 0.000017556 0.000005193 -0.000021886 0.000006865 0.000001563 -0.000020648 0.000004938 -0.000019790 0.000029686 -0.000009575 -0.000005853 0.000051070 0.000023246 0.000035041 0.000006368 0.000009188 0.000003540 -0.000013058 0.000005725 0.000011644 -0.000016169 -0.000031997 -0.000044417 -0.000024502 0.000008182 -0.000011904 0.000008434 0.000017007 0.000033041 0.000025483 -0.000015595 -0.000001081 0.000000998 0.000018344 0.000012236 0.000018306 -0.000015602 -0.000016008 0.000016520 -0.000021730 -0.000000762 -0.000008694 0.000013358 -0.000011976 -0.000007450 -0.000011138 -0.000003564 -0.000010094 0.000002000 -0.000001912 0.000006133 -0.000003237 -0.000010346 0.000001113 -0.000006136 0.000007732 0.000009529 -0.000006619 0.000000510 0.000012024 -0.000000176 0.000011063 0.000003425 -0.000004545 0.000006177 -0.000004301 -0.000003978 0.000012286 0.000005047 -0.000000889 -0.000003391 0.000003028 -0.000004737 -0.000001905 0.000006913 0.000001206 -0.000004975 -0.000018808 0.000003526 -0.000011350 0.000004645 -0.000013850 -0.000003816 0.000005288 -0.000004910 -0.000001878 -0.000002018 -0.000006078 -0.000005368 -0.000000910 -0.000005755 0.000000257 0.000000098 -0.000001787 0.000005776 -0.000001936 0.000006008 0.000009642 -0.000008542 0.000008880 0.000006320 242.1686999999999 AuxInfo=1/0/N:8,9,18,19,12,13,15,16,6,7,17,10,14,11,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:40OO1NNN2CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s3;s3;;s1s2s10;s10;s10;s5;s12s14;s13s14;s4s5;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000299748 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:8,9,18,19,12,13,15,16,6,7,17,10,14,11,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:40OO1NNN2CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s3;s3;;s1s2s10;s10;s10;s5;s12s14;s13s14;s4s5;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2903.inp" -scrdir="/scratch/" chk=000299748-Freq.chk nprocshared=4 mem=7GB #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 000299748 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000114 0.000028 0.045906 0.014473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.871043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.3972118103 232 540 232 71 71 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 40 40 40 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 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:8,9,18,19,12,13,15,16,6,7,17,10,14,11,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:40OO1NNN2CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s3;s3;;s1s2s10;s10;s10;s5;s12s14;s13s14;s4s5;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337158 0.000000 3.786303 4.452258 0.000000 8.457505 8.788904 11.984419 0.000000 6.452286 6.519972 10.034851 2.364063 0.000000 2.498255 3.250620 1.480600 10.532460 8.573254 0.000000 1.489002 2.749483 2.477816 9.944621 7.923848 1.541883 0.000000 4.938839 5.084672 1.475651 12.858260 10.886403 2.477318 3.736681 0.000000 4.404104 5.616784 1.475498 12.418761 10.628889 2.468654 3.200644 2.451050 0.000000 2.396789 2.440081 5.908745 6.453105 4.262736 4.481168 3.769302 6.793719 6.681491 0.000000 1.406377 1.259538 4.561137 7.926758 5.743771 3.196713 2.456914 5.444680 5.466065 1.482609 0.000000 3.708935 2.900670 6.961249 6.046660 3.722734 5.545168 4.948866 7.670322 7.881696 1.422923 2.496416 0.000000 2.776278 3.715756 6.439828 5.691823 3.773496 5.034904 4.264779 7.473950 6.932687 1.420532 2.545117 2.451057 0.000000 5.066307 5.151636 8.649098 3.655491 1.407298 7.191446 6.529423 9.512951 9.279251 2.856728 4.338662 2.459915 2.465498 0.000000 4.850654 4.302121 8.249546 4.762455 2.429650 6.803743 6.199799 8.979165 9.082479 2.454031 3.792696 1.402217 2.827449 1.427356 0.000000 4.181477 4.891158 7.815642 4.297671 2.501984 6.395542 5.669878 8.813306 8.272820 2.452866 3.826279 2.824837 1.405202 1.431370 2.454735 0.000000 7.102369 7.458799 10.611284 1.377930 1.314925 9.156799 8.586815 11.482889 11.069507 5.108186 6.573892 4.784562 4.350437 2.376536 3.585816 2.975649 0.000000 9.243143 9.326591 12.860211 1.469875 2.849970 11.402404 10.723192 13.724381 13.391162 7.096894 8.576037 6.478340 6.509295 4.249069 5.108309 5.143747 2.478334 0.000000 9.351403 9.883484 12.751408 1.466419 3.699854 11.322081 10.823437 13.623454 13.066106 7.516397 8.955076 7.248014 6.619634 4.855497 6.032212 5.254721 2.480885 2.511524 0.000000 2.631274 3.783529 2.169719 10.073170 8.270618 1.117652 2.180803 3.042226 2.627324 4.458662 3.439449 5.590281 4.772142 6.939058 6.719571 6.055884 8.710380 11.052658 10.745811 0.000000 2.828224 2.726406 2.117971 10.451524 8.410227 1.103507 2.159669 2.523083 3.378846 4.319789 3.017521 5.152159 5.129715 7.034139 6.456633 6.439990 9.075923 11.255229 11.302790 1.790721 0.000000 2.130534 2.477981 2.812227 10.389928 8.249220 2.181179 1.102748 3.885096 3.775871 4.029796 2.609860 5.016275 4.764132 6.850275 6.341013 6.145466 9.044655 11.043136 11.373576 3.088404 2.428705 0.000000 2.054784 3.765323 2.704622 10.292320 8.384770 2.201732 1.101589 4.144649 2.921299 4.429973 3.297742 5.717020 4.635070 7.027129 6.875988 6.007307 8.962307 11.112569 11.105933 2.610774 3.089129 1.809027 0.000000 4.953040 4.586677 2.120459 12.728781 10.663941 2.696000 3.835562 1.103785 3.401489 6.554971 5.181131 7.264518 7.419597 9.291818 8.607170 8.740215 11.356449 13.507194 13.576760 3.439328 2.305113 3.744695 4.469627 0.000000 5.326008 5.547122 2.180616 12.812599 10.946700 2.855444 4.321978 1.119749 2.800994 7.039198 5.814579 7.896440 7.644591 9.614688 9.135063 8.919083 11.450815 13.751509 13.489170 3.033713 2.843126 4.663235 4.742758 1.800665 0.000000 5.824888 6.008301 2.118666 13.904574 11.924953 3.419055 4.502289 1.105498 2.678846 7.786816 6.399448 8.681803 8.448796 10.542094 10.009348 9.809383 12.528166 14.765667 14.669091 4.001233 3.569017 4.548777 4.739942 1.786242 1.797494 0.000000 5.377742 6.458978 2.121308 13.499141 11.688707 3.413514 4.066643 2.689800 1.104988 7.686321 6.414030 8.864907 7.973422 10.329855 10.098552 9.326442 12.150307 14.455063 14.154360 3.700395 4.215544 4.450489 3.718568 3.676369 3.138875 2.441461 0.000000 4.788713 6.082924 2.173644 12.334579 10.670910 2.844709 3.824038 2.786616 1.120290 6.923834 5.838492 8.123351 7.069424 9.365842 9.249224 8.338679 11.001570 13.392560 12.877468 2.573439 3.685161 4.564606 3.614216 3.807657 2.672722 3.110234 1.801313 0.000000 3.991606 5.560643 2.128839 11.945076 10.201383 2.684440 2.889018 3.407821 1.104112 6.352480 5.222480 7.644904 6.446585 8.871077 8.790522 7.771136 10.617857 12.911956 12.586983 2.780854 3.747204 3.560276 2.262532 4.232118 3.820490 3.676653 1.782913 1.797161 0.000000 4.051853 2.561903 6.894116 6.933207 4.606873 5.554142 5.055991 7.449285 7.974227 2.169443 2.671674 1.095106 3.435162 3.458040 2.178756 3.919718 5.724473 7.247099 8.167576 5.762196 4.982994 4.930722 5.946775 6.900137 7.724478 8.437903 8.899112 8.279211 7.849028 0.000000 2.408006 4.019615 5.945999 6.372965 4.672329 4.631552 3.811162 7.102465 6.239575 2.171994 2.761342 3.437941 1.093795 3.459942 3.921051 2.176210 5.069349 7.286909 7.156848 4.286056 4.956344 4.477120 3.958620 7.199491 7.278674 8.023273 7.271536 6.360493 5.650573 4.329615 0.000000 5.835929 4.979563 9.106054 4.795210 2.617469 7.675896 7.123287 9.739552 10.018596 3.452905 4.675285 2.179972 3.921597 2.169061 1.094374 3.438799 3.826705 4.883035 6.127331 7.636263 7.224132 7.174581 7.855342 9.279717 9.888582 10.771304 11.019878 10.191642 9.777477 2.532545 5.015205 0.000000 4.819004 5.850854 8.391047 3.975527 2.759197 7.019271 6.277440 9.460606 8.679432 3.443977 4.711221 3.920680 2.169360 2.190271 3.449471 1.096643 2.787905 4.970680 4.730432 6.578494 7.191826 6.846774 6.454173 9.489652 9.531383 10.431547 9.729613 8.686204 8.093989 5.015413 2.506272 4.343662 0.000000 6.795715 7.403457 10.159910 2.084104 2.137258 8.726747 8.258394 11.035208 10.513707 5.035046 6.431145 4.960483 4.112924 2.685398 3.964229 2.824960 1.107047 3.437192 2.596062 8.167438 8.716968 8.835988 8.581943 10.997233 10.929534 12.078055 11.604801 10.357054 10.068537 5.954656 4.672418 4.404194 2.441761 0.000000 10.045286 9.986225 13.581353 2.128541 3.597026 12.109344 11.517776 14.368193 14.156237 7.833118 9.305789 7.100320 7.339027 4.994363 5.703850 5.994946 3.206232 1.107234 2.785480 11.743234 11.893452 11.831470 11.966338 14.113707 14.347020 15.429392 15.230702 14.119476 13.733237 7.785807 8.159277 5.322136 5.886293 4.083343 0.000000 8.661687 8.565218 12.301912 2.090880 2.340637 10.848722 10.119504 13.151794 12.918461 6.437750 7.895251 5.703193 6.009636 3.663027 4.329848 4.723323 2.522143 1.100634 3.420316 10.593333 10.652652 10.349942 10.558330 12.873153 13.242451 14.183086 13.964569 12.993726 12.455117 6.403437 6.871493 4.013930 4.750272 3.616374 1.802125 0.000000 9.800441 10.016237 13.488289 2.129501 3.621125 12.053124 11.278094 14.427835 13.957608 7.749629 9.216788 7.224903 7.063367 4.956992 5.895513 5.692690 3.207732 1.107160 2.825753 11.712519 11.975480 11.594193 11.585347 14.245092 14.494471 15.446377 15.006804 13.987560 13.407692 8.025708 7.757220 5.735465 5.377646 4.081551 1.798180 1.803815 0.000000 9.961694 10.611212 13.431277 2.128177 4.386167 12.023817 11.433212 14.375722 13.683075 8.203155 9.638637 7.998672 7.221383 5.551592 6.788309 5.846727 3.234772 2.796031 1.107387 11.456769 12.070157 11.980874 11.636125 14.362168 14.278456 15.399615 14.756649 13.519660 13.134340 8.946895 7.682835 6.907310 5.195652 3.391524 3.149392 3.787916 2.658767 0.000000 8.880283 9.591430 12.143865 2.116333 3.882252 10.742324 10.322614 13.015168 12.376098 7.224827 8.604236 7.127217 6.233869 4.796225 6.040661 4.948560 2.568626 3.442428 1.103098 10.087996 10.778481 10.958183 10.565172 13.038382 12.827366 14.052191 13.464897 12.121322 11.905978 8.091463 6.657211 6.295086 4.332781 2.195901 3.789823 4.205615 3.803240 1.791786 0.000000 10.113760 10.493952 13.430218 2.133290 4.313706 11.987117 11.578130 14.220474 13.792448 8.198251 9.635734 7.806876 7.410507 5.516489 6.551024 6.067901 3.190997 2.823243 1.108242 11.396733 11.895628 12.118715 11.925055 14.136441 14.034584 15.286258 14.890169 13.564354 13.374924 8.652567 8.007374 6.504157 5.653451 3.343501 2.643607 3.783512 3.252382 1.793721 1.792519 0.000000 C14H21N3O2 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 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:8,9,18,19,12,13,15,16,6,7,17,10,14,11,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:40OO1NNN2CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s3;s3;;s1s2s10;s10;s10;s5;s12s14;s13s14;s4s5;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1516761 0.0973119 0.0928415 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= 12246 NPrTT= 61887 LenC2= 9393 LenP2D= 29406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 215 215 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -859.303781598796 -859.255009325157 0.048772273639 -859.480387827015 -0.225378501858 -859.534726988217 -0.054339161203 -859.640083020791 -0.105356032574 -859.644278015893 -0.004194995102 -859.645235038277 -0.000957022384 -859.645642693166 -0.000407654889 -859.645671442544 -0.000028749378 -859.645708138817 -0.000036696272 -859.645707434390 0.000000704426 -859.645708466292 -0.000001031902 -859.645708496626 -0.000000030334 -859.645708542822 -0.000000046196 -859.645708546529 -0.000000003707 -859.645708546661 -0.000000000133 -859.645708546719 -0.000000000057 -859.645708546707 0.000000000012 -859.645708547 18 8.554198224458e+02 -4.638501980056e+03 1.606039237253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606333. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 9.04D+02 2.61D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.23D+02 2.31D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 6.95D-01 7.31D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.03D-04 1.23D-03. 65 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.81D-08 1.17D-05. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.84D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 7.74D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 553 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.612 -26.356 167.765 9.582 11.785 115.560 585.131 -77.901 336.857 20.652 41.172 187.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2414S 2018-04-19T16:12:27.000+02:00 -18.78741 -18.73979 -14.04758 -13.98627 -13.98409 -10.01008 -9.97774 -9.94868 -9.94078 -9.93766 -9.93092 -9.91250 -9.90868 -9.90752 -9.90544 -9.90443 -9.90117 -9.90105 -9.89542 -0.98601 -0.90903 -0.90004 -0.83525 -0.83060 -0.76653 -0.69659 -0.67651 -0.67164 -0.67119 -0.64162 -0.63222 -0.59841 -0.56093 -0.54515 -0.52355 -0.51376 -0.49112 -0.48286 -0.46498 -0.44930 -0.43412 -0.42596 -0.41748 -0.41172 -0.40203 -0.39669 -0.38759 -0.37738 -0.37342 -0.37294 -0.37175 -0.36913 -0.36631 -0.35197 -0.34174 -0.34119 -0.33292 -0.32969 -0.32326 -0.31820 -0.30518 -0.30362 -0.29407 -0.27743 -0.24776 -0.23938 -0.22243 -0.21210 -0.20414 -0.17937 -0.15584 -0.07255 -0.03241 -0.02396 0.03232 0.05502 0.06420 0.08129 0.08297 0.09303 0.10346 0.10465 0.11076 0.11487 0.11853 0.12159 0.12673 0.13457 0.14246 0.14516 0.15330 0.15792 0.16248 0.16893 0.16967 0.17006 0.17369 0.18070 0.18246 0.18686 0.18763 0.19403 0.19708 0.20357 0.20972 0.21566 0.21881 0.22503 0.23001 0.23642 0.25533 0.25943 0.26534 0.26806 0.27299 0.28050 0.28533 0.29716 0.29967 0.30884 0.31302 0.32255 0.32915 0.33462 0.33583 0.34071 0.34550 0.34876 0.35804 0.35887 0.37024 0.37108 0.37908 0.38425 0.38948 0.39802 0.40307 0.40502 0.41679 0.42113 0.42662 0.44042 0.44151 0.45229 0.45782 0.47065 0.48589 0.49592 0.50064 0.51957 0.52264 0.54777 0.56016 0.56880 0.62174 0.63536 0.63853 0.64119 0.65291 0.66401 0.68277 0.69839 0.70959 0.72116 0.76041 0.77243 0.78331 0.79452 0.81700 0.82669 0.84610 0.85128 0.86562 0.86937 0.90629 0.91149 0.93023 0.93725 0.94913 0.96231 0.96918 0.98421 0.99625 1.00214 1.01261 1.02174 1.03256 1.04297 1.06280 1.08411 1.08643 1.09293 1.09518 1.09897 1.12768 1.12885 1.13784 1.15011 1.19349 1.19632 1.21940 1.24108 1.24863 1.27413 1.29287 1.35724 1.36301 1.37928 1.45319 1.47326 1.48653 1.70857 1.78216 22.29644 22.44647 22.49871 22.49943 22.50948 22.55151 22.56473 22.58200 22.59552 22.59720 22.63679 22.67814 22.72826 22.78661 31.46049 31.52410 31.56065 41.53764 41.57679 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 34 35 36 37 38 39 40 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.289318 -0.267942 -0.096341 -0.077220 -0.128376 -0.348125 -0.289187 -0.619538 -0.617761 0.215418 0.187142 -0.339003 -0.340601 0.240321 -0.368447 -0.349839 -0.145402 -0.627989 -0.589413 0.195290 0.249846 0.240769 0.217612 0.235523 0.188294 0.220366 0.226684 0.190837 0.220569 0.266188 0.264869 0.248979 0.231991 0.220512 0.223422 0.292948 0.225829 0.231967 0.225938 0.233186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.289318 -0.267942 -0.096341 -0.077220 -0.128376 0.097011 0.169195 0.024645 0.020329 0.215418 0.187142 -0.072815 -0.075732 0.240321 -0.119468 -0.117847 0.075110 0.114211 0.101678 0.00000 1.97917450e+00 -1.91413967e+00 4.18530029e-01 3.66611995e+02 -2.63561492e+01 1.67764719e+02 9.58200257e+00 1.17853010e+01 1.15560164e+02 -1.8310 -0.0008 0.0003 0.0004 3.4578 7.7426 23.4788 29.0370 34.0854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 23.2615 28.8409 33.9204 48.0161 57.2452 63.7681 76.0408 84.7224 93.6066 129.0999 146.4540 148.3300 176.4854 205.8378 223.4794 224.5471 238.1649 277.9387 283.3260 315.8965 346.9595 351.6899 375.8106 383.8830 412.9054 416.8469 436.7938 454.0331 515.8892 519.5805 536.6306 630.9407 657.9557 681.3773 744.5296 761.0663 801.7305 827.2023 828.8112 834.2481 859.3146 882.1943 918.0407 950.0260 974.4972 992.6535 1000.0352 1029.1515 1038.7529 1045.4679 1058.5447 1061.7009 1080.5393 1087.6778 1091.9669 1095.4613 1111.8969 1139.0481 1143.6356 1171.6107 1190.0374 1213.4946 1241.4756 1250.9332 1264.2407 1270.9604 1294.3339 1294.7861 1332.1901 1357.8674 1373.4360 1380.0887 1408.5537 1415.1970 1422.1079 1429.3269 1441.3664 1442.0521 1450.7866 1459.7316 1461.7881 1471.3379 1472.1027 1475.3484 1484.8497 1485.4216 1488.0481 1493.4838 1512.8936 1552.8617 1603.2231 1613.1486 1649.8298 2850.3705 2860.2893 2887.8069 2957.3086 2965.9786 2991.8469 3019.3985 3023.1129 3029.2490 3040.2191 3041.5434 3059.6614 3078.8612 3082.9774 3089.6333 3113.0105 3117.7606 3126.5197 3146.3233 3166.6320 3171.2458 4.4023 3.0152 2.7929 3.3174 4.3836 3.3810 2.7399 1.7225 2.7359 1.6495 3.0373 2.9345 2.7649 2.7530 1.0703 1.9544 1.4465 3.2117 4.8428 4.2316 2.7950 2.9732 3.6526 2.9978 2.6281 2.9720 3.0910 4.4609 3.8964 4.2117 3.9539 7.1046 5.8041 4.1147 3.2901 4.6392 1.9864 4.3516 2.6678 1.3969 1.6919 3.6573 7.1077 1.4917 1.3555 1.3533 3.1721 2.4880 1.5727 3.4014 1.3748 1.9536 2.5371 1.8601 1.3098 1.2274 1.3504 1.4592 1.3738 1.2068 1.6364 2.8058 3.3915 3.5708 1.7912 2.1473 1.2557 1.2557 1.3550 4.4707 1.4356 1.3310 2.6922 1.1751 1.1402 3.7726 1.1374 1.2198 1.1174 1.0438 1.0505 1.0539 1.1187 1.0562 1.0463 1.0815 1.0619 1.6204 1.7558 7.4496 6.5934 8.6294 6.2504 1.0569 1.0580 1.0692 1.0356 1.0359 1.0870 1.0733 1.0723 1.1012 1.0574 1.1016 1.0900 1.1004 1.1003 1.0981 1.0980 1.1092 1.0891 1.0879 1.0959 1.0958 0.0014 0.0015 0.0019 0.0045 0.0085 0.0081 0.0093 0.0073 0.0141 0.0162 0.0384 0.0380 0.0507 0.0687 0.0315 0.0581 0.0483 0.1462 0.2290 0.2488 0.1982 0.2167 0.3039 0.2603 0.2640 0.3043 0.3475 0.5418 0.6110 0.6699 0.6709 1.6664 1.4804 1.1255 1.0745 1.5832 0.7523 1.7544 1.0797 0.5728 0.7361 1.6770 3.5294 0.7932 0.7584 0.7856 1.8691 1.5526 0.9998 2.1904 0.9076 1.2975 1.7453 1.2966 0.9202 0.8679 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