Gaussian 09 GINC-KIMIK2026 CBGUSER 000174443 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 285.6436999999998 0 1 AuxInfo=1/0/N:13,21,19,16,20,12,17,14,11,8,10,15,18,6,9,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35ClONN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;s4s5;s9;s6;s8;s8;s10;s1s11;s10;s12s15;s2s14;s16;s18s19;s2;s11;s12;s3;s13;s13;s13;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12634.inp" -scrdir="/scratch/" chk=000174443.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174443 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 35 16 14 14 14 12 12 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 34.9688527 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 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 3 0 2 2 2 0 0 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 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 1 2 2 3 3 3 4 4 5 6 6 6 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 18 19 19 20 21 21 21 15 18 21 5 7 24 7 9 9 7 8 11 12 13 10 14 16 15 22 17 23 25 26 27 18 28 17 19 29 30 20 20 31 32 33 34 35 1.7211 1.3611 1.4268 1.3416 1.36 1.0134 1.3127 1.3652 1.3344 1.4402 1.3975 1.3973 1.3948 1.4952 1.436 1.3949 1.3949 1.3949 1.0883 1.3949 1.0868 1.0948 1.0951 1.0963 1.3949 1.0876 1.3949 1.3947 1.0872 1.087 1.395 1.3949 1.0863 1.0845 1.0953 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 7 7 3 7 7 8 3 3 4 6 6 12 4 4 5 9 9 14 6 6 15 8 8 17 8 8 8 25 25 26 10 10 18 1 1 11 10 10 19 12 12 15 2 2 14 16 16 20 18 18 19 2 2 2 33 33 34 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 7 24 24 9 9 8 11 11 4 6 6 12 13 13 5 10 10 14 16 16 15 22 22 17 23 23 25 26 27 26 27 27 18 28 28 11 17 17 19 29 29 15 30 30 14 20 20 20 31 31 19 32 32 33 34 35 34 35 35 117.0683 111.2192 118.832 129.9453 102.3666 100.9082 121.2273 119.127 119.6456 109.6683 123.0581 127.2736 120.1787 121.3613 118.46 115.8378 121.5632 122.5991 120.0081 119.9931 119.9987 120.1807 120.9982 118.8167 119.9933 121.0175 118.9892 110.8206 111.3407 111.2741 110.2725 106.8481 106.0919 119.998 121.4017 118.6003 120.0447 119.9625 119.9927 120.0067 122.0725 117.9207 120.0089 119.1943 120.7968 120.0254 119.9795 119.9951 119.9997 119.9678 120.0325 120.0018 123.8539 116.1443 111.555 111.5642 107.1676 112.2812 106.9561 106.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 7 24 5 5 24 24 9 9 7 7 3 3 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 6 12 12 12 4 4 5 5 9 9 16 16 9 9 14 14 6 6 22 22 8 8 23 23 10 10 28 28 1 1 11 11 10 10 29 29 2 2 14 14 16 16 31 31 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 21 21 21 5 5 7 7 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 14 20 33 34 35 9 9 4 6 4 6 3 6 5 10 4 10 3 4 3 4 12 13 12 13 15 22 15 22 17 23 17 23 25 26 27 25 26 27 14 16 14 16 18 28 18 28 19 29 19 29 1 17 1 17 15 30 15 30 2 20 2 20 12 30 12 30 20 31 20 31 19 32 19 32 18 32 18 32 179.9607 -0.01 63.2507 -63.2233 -179.9912 0.0051 179.396 0.0115 -179.9545 -179.2926 0.7415 -0.0218 179.9423 0.0273 179.991 -0.0203 -179.9836 -150.0193 30.021 29.9626 -149.9971 179.9926 -0.0189 0.0108 179.9992 -179.9908 0.779 -0.0085 -179.2388 -0.0046 179.9083 -179.9934 -0.0805 -70.3737 52.7573 170.887 109.6149 -127.254 -9.1244 0.0685 -179.958 -179.9702 0.0032 179.9726 -0.0313 -0.0008 179.9952 -179.9762 0.0222 -0.0027 179.9957 179.962 0.0001 -0.7911 179.247 -0.0039 179.9856 -179.9186 0.0709 -179.9716 -0.001 0.0322 -179.9971 -179.9558 0.0549 0.0062 -179.9832 0.0081 179.9964 -179.9904 -0.0021 179.977 -0.0202 0.0063 -179.9908 -0.0099 179.9875 -179.9982 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10383 LenP2D= 33085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.27D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00940 0.01329 0.01438 0.01602 0.01955 0.01981 0.01990 0.02065 0.02103 0.02145 0.02151 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02165 0.02175 0.02209 0.04924 0.05080 0.06953 0.07187 0.09925 0.10698 0.14708 0.14920 0.15786 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16041 0.16065 0.16204 0.19083 0.22015 0.22375 0.23333 0.23531 0.23917 0.24522 0.24803 0.24830 0.24964 0.25000 0.25014 0.25032 0.25878 0.27859 0.32138 0.33183 0.34061 0.34091 0.34210 0.34215 0.34237 0.34449 0.34776 0.35105 0.35127 0.35154 0.35201 0.35244 0.35467 0.36095 0.39773 0.40452 0.41172 0.42180 0.42315 0.42679 0.43760 0.45458 0.45928 0.46079 0.46343 0.46374 0.46435 0.46509 0.46853 0.47168 0.49383 0.50968 0.53397 0.53872 0.58317 0.67648 RFO step: Lambda=-1.41310187D-08. 1 2 0.00062131 0.00000017 0.00000012 0.00000001 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 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 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 3.44772 2.65497 2.76664 2.62402 2.62915 1.92358 2.56908 2.64035 2.59636 2.78076 2.70735 2.69261 2.67995 2.86387 2.77929 2.66960 2.69005 2.64947 2.06868 2.66804 2.07042 2.08556 2.08650 2.08483 2.67318 2.06603 2.65739 2.65738 2.06686 2.06638 2.67809 2.67647 2.07059 2.06726 2.09336 2.09327 2.07857 2.05109 1.94698 2.07631 2.25819 1.82935 1.77913 2.13100 2.05875 2.09343 1.88425 2.15374 2.24504 2.05533 2.14555 2.08229 1.98504 2.15590 2.14225 2.08411 2.10442 2.09465 2.09399 2.10741 2.08093 2.14139 2.07028 2.07151 1.93948 1.95118 1.92918 1.83958 1.90186 1.89981 2.09347 2.09928 2.09043 2.07697 2.08538 2.12078 2.08404 2.08482 2.11433 2.06134 2.11309 2.10875 2.00794 2.17237 2.10288 2.11514 2.08918 2.07886 2.07619 2.11716 2.08983 1.94466 1.94422 1.83451 1.91141 1.91375 1.91387 3.13476 -0.00582 1.07339 -1.06680 -3.13825 0.00317 3.08777 0.00054 -3.12360 -3.07653 0.08251 -0.00397 3.11897 0.00642 -3.13592 -0.00590 3.13644 -2.69986 0.46299 0.43572 -2.68462 3.12062 -0.01634 -0.01484 3.13138 -3.11786 0.06866 0.01785 -3.07882 0.00333 -3.13560 3.14047 0.00154 -1.16102 0.88899 3.00824 1.98527 -2.24790 -0.12866 0.01774 -3.12516 -3.12467 0.01562 3.14075 0.00172 0.00046 -3.13858 -3.14068 0.00078 -0.00040 3.14106 -3.13865 -0.00905 -0.04130 3.08830 0.00532 -3.14149 -3.13894 -0.00256 -3.14095 -0.00033 -0.00190 3.13872 3.12708 -0.00931 -0.00246 -3.13885 0.00021 -3.14137 -3.14125 0.00036 3.14066 -0.00085 0.00013 -3.14138 -0.00008 3.14143 3.14151 -0.00017 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00004 0.00001 0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00007 0.00005 0.00005 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00006 0.00001 0.00002 0.00001 -0.00007 0.00002 0.00002 0.00006 0.00006 -0.00011 -0.00003 -0.00007 0.00003 0.00014 -0.00002 -0.00007 -0.00015 -0.00020 0.00000 0.00005 0.00002 -0.00002 -0.00003 0.00001 0.00031 0.00025 0.00026 0.00020 -0.00008 -0.00009 -0.00003 -0.00004 0.00008 0.00011 0.00003 0.00007 0.00000 0.00000 0.00001 0.00001 0.00019 0.00008 0.00013 0.00018 0.00007 0.00013 -0.00026 -0.00024 -0.00030 -0.00028 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00006 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0.00001 -0.00002 0.00000 -0.00002 0.00006 -0.00003 0.00001 0.00003 -0.00010 0.00008 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00005 0.00007 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00007 0.00005 -0.00001 -0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00006 0.00005 0.00003 0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00020 0.00022 -0.00020 -0.00020 -0.00019 0.00002 0.00021 -0.00001 -0.00017 -0.00023 -0.00038 0.00000 0.00016 0.00001 -0.00003 -0.00002 0.00003 0.00024 0.00006 0.00024 0.00005 -0.00009 -0.00016 -0.00008 -0.00015 0.00009 0.00015 0.00008 0.00014 0.00001 -0.00002 0.00008 0.00005 0.00088 0.00078 0.00078 0.00081 0.00071 0.00071 -0.00081 -0.00079 -0.00086 -0.00084 0.00003 0.00005 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00007 0.00006 0.00001 0.00008 0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00007 -0.00003 -0.00006 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 3.44766 2.65501 2.76658 2.62400 2.62913 1.92357 2.56903 2.64036 2.59631 2.78075 2.70734 2.69257 2.67993 2.86383 2.77927 2.66960 2.69005 2.64948 2.06867 2.66804 2.07041 2.08556 2.08652 2.08479 2.67315 2.06602 2.65736 2.65736 2.06685 2.06637 2.67808 2.67643 2.07059 2.06725 2.09337 2.09328 2.07854 2.05109 1.94696 2.07637 2.25816 1.82937 1.77916 2.13090 2.05882 2.09345 1.88426 2.15371 2.24506 2.05531 2.14551 2.08236 1.98501 2.15590 2.14228 2.08412 2.10440 2.09466 2.09398 2.10739 2.08095 2.14139 2.07029 2.07151 1.93949 1.95116 1.92922 1.83951 1.90191 1.89980 2.09344 2.09927 2.09048 2.07697 2.08539 2.12077 2.08405 2.08477 2.11436 2.06134 2.11309 2.10874 2.00795 2.17233 2.10290 2.11512 2.08919 2.07887 2.07620 2.11710 2.08989 1.94469 1.94426 1.83448 1.91137 1.91375 1.91386 3.13496 -0.00560 1.07320 -1.06699 -3.13844 0.00319 3.08798 0.00052 -3.12377 -3.07676 0.08213 -0.00397 3.11913 0.00643 -3.13596 -0.00592 3.13646 -2.69961 0.46305 0.43596 -2.68457 3.12053 -0.01650 -0.01492 3.13123 -3.11777 0.06881 0.01794 -3.07867 0.00334 -3.13561 3.14055 0.00159 -1.16014 0.88977 3.00902 1.98608 -2.24719 -0.12795 0.01693 -3.12595 -3.12553 0.01477 3.14078 0.00176 0.00047 -3.13855 -3.14070 0.00076 -0.00040 3.14106 -3.13865 -0.00906 -0.04135 3.08823 0.00538 -3.14148 -3.13885 -0.00252 -3.14094 -0.00034 -0.00191 3.13869 3.12701 -0.00934 -0.00252 -3.13887 0.00020 -3.14140 -3.14126 0.00033 3.14064 -0.00085 0.00014 -3.14135 -0.00007 3.14143 3.14153 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.003367 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.251814e-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 1 2 2 3 3 3 4 4 5 6 6 6 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 18 19 19 20 21 21 21 15 18 21 5 7 24 7 9 9 7 8 11 12 13 10 14 16 15 22 17 23 25 26 27 18 28 17 19 29 30 20 20 31 32 33 34 35 1.8245 1.405 1.464 1.3886 1.3913 1.0179 1.3595 1.3972 1.3739 1.4715 1.4327 1.4249 1.4182 1.5155 1.4707 1.4127 1.4235 1.402 1.0947 1.4119 1.0956 1.1036 1.1041 1.1032 1.4146 1.0933 1.4062 1.4062 1.0937 1.0935 1.4172 1.4163 1.0957 1.0939 1.1078 1.1077 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 5 5 7 7 3 7 7 8 3 3 4 6 6 12 4 4 5 9 9 14 6 6 15 8 8 17 8 8 8 25 25 26 10 10 18 1 1 11 10 10 19 12 12 15 2 2 14 16 16 20 18 18 19 2 2 2 33 33 34 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 7 24 24 9 9 8 11 11 4 6 6 12 13 13 5 10 10 14 16 16 15 22 22 17 23 23 25 26 27 26 27 27 18 28 28 11 17 17 19 29 29 15 30 30 14 20 20 20 31 31 19 32 32 33 34 35 34 35 35 117.5188 111.5537 118.9637 129.3845 104.8141 101.9366 122.0971 117.9575 119.9445 107.9597 123.4001 128.6313 117.7619 122.931 119.3066 113.7345 123.5237 122.7417 119.4108 120.5746 120.0146 119.9766 120.7456 119.2285 122.6923 118.6186 118.6889 111.1239 111.7942 110.534 105.4 108.9688 108.851 119.947 120.2798 119.773 119.0014 119.4836 121.5115 119.4067 119.4512 121.1421 118.1059 121.0709 120.8225 115.0465 124.4675 120.4859 121.1886 119.7014 119.11 118.9571 121.3042 119.7387 111.4207 111.3958 105.1094 109.5155 109.6497 109.6564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 18 18 18 7 24 5 5 24 24 9 9 7 7 3 3 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 6 12 12 12 4 4 5 5 9 9 16 16 9 9 14 14 6 6 22 22 8 8 23 23 10 10 28 28 1 1 11 11 10 10 29 29 2 2 14 14 16 16 31 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 18 18 21 21 21 5 5 7 7 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 14 20 33 34 35 9 9 4 6 4 6 3 6 5 10 4 10 3 4 3 4 12 13 12 13 15 22 15 22 17 23 17 23 25 26 27 25 26 27 14 16 14 16 18 28 18 28 19 29 19 29 1 17 1 17 15 30 15 30 2 20 2 20 12 30 12 30 20 31 20 31 19 32 19 32 18 32 18 179.6085 -0.3333 61.5009 -61.123 -179.8085 0.1818 176.9164 0.0307 -178.9694 -176.2723 4.7277 -0.2275 178.7038 0.3678 -179.6752 -0.338 179.7046 -154.6904 26.5273 24.9648 -153.8175 178.7985 -0.9365 -0.8501 179.415 -178.6401 3.9338 1.0228 -176.4032 0.1907 -179.6566 179.9356 0.0883 -66.5215 50.9356 172.3592 113.7475 -128.7955 -7.3719 1.0166 -179.0584 -179.0302 0.8948 179.9518 0.0983 0.0264 -179.8271 -179.9476 0.0447 -0.0231 179.9692 -179.8313 -0.5186 -2.3661 176.9465 0.3048 -179.994 -179.848 -0.1468 -179.963 -0.0187 -0.1087 179.8356 179.1683 -0.5337 -0.1411 -179.8431 0.0121 -179.9874 -179.9801 0.0205 179.9463 -0.0488 0.0075 -179.9877 -0.0043 179.991 179.9951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.6436999999998 AuxInfo=1/0/N:13,21,19,16,20,12,17,14,11,8,10,15,18,6,9,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35ClONN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;s4s5;s9;s6;s8;s8;s10;s1s11;s10;s12s15;s2s14;s16;s18s19;s2;s11;s12;s3;s13;s13;s13;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.258895 0.000000 5.417867 6.871773 0.000000 6.332845 5.073964 2.185083 0.000000 6.723466 6.050967 1.341585 2.287436 0.000000 4.004237 7.414582 2.461797 2.467224 3.600421 0.000000 5.146526 6.382306 1.359993 1.312721 2.229388 1.440161 0.000000 4.510909 7.432477 3.678964 3.019470 4.665977 1.397468 2.472602 0.000000 7.124754 4.838974 2.063515 1.365194 1.334424 3.505002 2.086770 4.277919 0.000000 8.522285 3.658865 3.459043 2.445005 2.430522 4.838139 3.468334 5.432915 1.435974 0.000000 2.704028 8.645452 2.927534 3.645365 4.223755 1.397338 2.446562 2.416039 4.466959 5.863545 0.000000 3.999926 8.669456 4.845175 4.393554 5.948686 2.420389 3.746474 1.394847 5.649322 6.819441 2.789839 0.000000 6.005670 6.392229 4.190780 2.837084 4.833205 2.522560 2.922586 1.495174 4.105036 4.959466 3.797932 2.483717 0.000000 9.133963 2.387139 4.491657 2.848565 3.684564 5.298079 4.115604 5.583338 2.451836 1.394947 6.470687 6.927094 4.813629 0.000000 1.721066 9.729520 4.302496 4.845147 5.608556 2.420347 3.729380 2.789843 5.793841 7.167309 1.394899 2.416162 4.284667 7.660422 0.000000 9.432156 4.150870 4.139602 3.705898 2.853448 5.953621 4.524488 6.682167 2.451618 1.394910 6.841216 8.068122 6.280327 2.416072 8.200390 0.000000 2.702919 9.740079 5.095398 5.146020 6.342554 2.794674 4.234675 2.415934 6.288700 7.578287 2.415940 1.394927 3.772242 7.857332 1.394891 8.740178 0.000000 10.515005 1.361068 5.792757 4.243388 4.845512 6.691026 5.503517 6.925744 3.729518 2.416089 7.859991 8.249533 6.049175 1.394941 9.048202 2.789803 9.219844 0.000000 10.774875 3.658545 5.524068 4.860505 4.247772 7.221053 5.815469 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2.502287 6.186568 5.354482 5.459836 4.689476 8.434039 10.099279 0.000000 11.776091 4.659635 6.377040 5.937532 5.003367 8.310450 6.850636 9.040179 4.679603 3.437522 9.174157 10.448639 8.577857 3.916335 10.553068 2.169086 11.155041 3.431343 1.095709 2.171750 4.956668 8.891147 11.106811 7.028756 8.105628 7.939049 9.513484 5.009611 2.514814 12.247356 0.000000 12.648495 2.789673 7.475981 6.279461 6.258559 8.829414 7.495803 9.221825 5.403352 3.932634 9.924902 10.615046 8.420513 3.456298 11.209237 3.443226 11.547425 2.194578 2.177117 1.093949 2.584502 9.876720 11.074752 8.330274 7.760013 7.863598 9.191195 4.358109 4.350448 12.606062 2.492034 0.000000 13.452482 2.134281 8.615679 6.953594 7.607963 9.420426 8.286074 9.453496 6.483667 5.135739 10.692062 10.765073 8.344706 4.095142 11.836168 5.193434 11.895727 2.780081 4.229751 2.873993 1.107758 10.876574 10.997480 9.563068 7.643637 7.823534 8.875073 4.536052 6.224551 12.886852 4.751801 2.377162 0.000000 13.261678 2.133938 8.602480 6.950040 7.594777 9.408586 8.277727 9.544845 6.475357 5.128890 10.583336 10.837392 8.579374 4.089111 11.735135 5.187560 11.876563 2.777005 4.226312 2.872779 1.107713 10.690533 11.135929 9.556729 7.723524 8.241631 9.189285 4.528691 6.218184 12.865936 4.749588 2.380771 1.809418 0.000000 13.367870 2.047627 9.008144 7.085588 8.176556 9.401820 8.444214 9.266495 6.912052 5.720049 10.690647 10.474686 8.097444 4.425897 11.719874 6.115887 11.647843 3.329547 5.367531 3.959105 1.099929 10.977187 10.600355 10.007338 7.255906 7.788862 8.514161 4.499137 7.203129 12.575115 6.053114 3.678333 1.804559 1.804596 0.000000 0.7170069 0.1040114 0.0929101 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10270 LenP2D= 32529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.02D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 225 225 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1316.05459380367 -1316.10028250927 -0.045688705600 -1316.29400039267 -0.193717883395 -1315.66681808415 0.627182308513 -1316.32391380941 -0.657095725253 -1316.39197452880 -0.068060719389 -1316.39314068071 -0.001166151916 -1316.39325705386 -0.000116373148 -1316.39327730527 -0.000020251414 -1316.39328111249 -0.000003807221 -1316.39336712359 -0.000086011094 -1316.39336727758 -0.000000153987 -1316.39336715113 0.000000126442 -1316.39336744815 -0.000000297019 -1316.39336745728 -0.000000009125 -1316.39336745757 -0.000000000288 -1316.39336745757 -0.000000000004 -1316.39336745759 -0.000000000019 -1316.39336746 18 1.312711514600e+03 -6.327705986748e+03 2.078573577906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.43448440e-01 -1.71991530e-01 -3.63474854e-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 17 8 7 7 7 6 6 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 0.035324994 0.025784873 0.015198595 0.015134216 -0.031820755 0.005147261 0.035491888 0.024115159 -0.003637318 -0.019087235 -0.020689591 0.004232790 -0.018330826 0.030065439 -0.004741154 0.005804692 0.004807858 0.002658593 0.043931292 -0.005081351 -0.000832471 -0.011450578 -0.022090409 -0.007993669 -0.040534144 -0.013967083 0.004546159 -0.005204958 -0.000908494 0.000369700 0.008323331 0.011858059 0.003621579 0.007069641 0.001951751 0.002147669 -0.000282999 -0.011919294 -0.005668404 0.004351563 -0.017822209 0.002937109 -0.024817003 -0.016113201 -0.010915902 -0.011260336 0.021123357 -0.003397615 0.013413440 -0.008138405 0.000334138 -0.007013869 0.015182122 -0.002501873 0.003146464 0.004501783 -0.000894791 -0.015390359 0.017103873 -0.002552846 -0.012145603 -0.015559339 0.003066592 -0.000906392 0.004298216 0.002929065 -0.001237175 -0.004712483 -0.001973502 0.004625385 0.000274833 -0.001408846 -0.007651682 0.002346042 0.000039815 -0.008442942 0.002705026 0.000304591 0.005106549 -0.004846413 -0.001253318 0.004632166 -0.001404962 0.000247251 0.007152973 0.002184562 -0.000582877 0.006032482 -0.000053795 0.001266357 -0.004004924 0.004514913 -0.000685799 -0.004789581 -0.005411093 0.001095364 -0.005205893 0.006027754 -0.004888722 -0.005018016 0.007410161 0.002860535 0.003233441 -0.005716904 0.000925940 0.043931292 0.012538661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1316.42190285446 -1316.42191037852 -0.000007524069 -1316.42191036013 0.000000018397 -1316.42191039967 -0.000000039538 -1316.42191040439 -0.000000004724 -1316.42191040518 -0.000000000794 -1316.42191040520 -0.000000000016 -1316.42191040517 0.000000000025 -1316.42191041 8 1.310977336737e+03 -6.251111149912e+03 2.041356979005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V -100.710841 -18.790134 -14.088794 -14.040328 -14.005344 -9.990019 -9.977819 -9.963064 -9.962981 -9.950001 -9.948678 -9.938774 -9.936454 -9.931692 -9.925530 -9.920987 -9.907292 -9.906268 -9.899144 -9.897830 -9.891646 -9.189845 -7.015635 -7.001828 -7.001555 -1.000412 -0.965661 -0.834880 -0.824028 -0.794690 -0.775524 -0.763003 -0.707699 -0.703565 -0.685867 -0.684510 -0.632333 -0.627662 -0.603803 -0.589066 -0.573245 -0.545045 -0.539727 -0.517961 -0.499392 -0.474186 -0.461535 -0.444183 -0.437388 -0.431563 -0.421210 -0.416923 -0.411208 -0.404364 -0.398685 -0.383929 -0.379362 -0.374182 -0.367368 -0.356429 -0.349860 -0.339609 -0.330601 -0.327798 -0.322282 -0.318298 -0.300424 -0.291394 -0.279820 -0.277865 -0.276938 -0.275016 -0.264363 -0.238917 -0.229423 -0.224395 -0.207731 -0.190895 -0.086610 -0.062913 -0.055536 -0.029097 -0.024064 -0.005410 0.030492 0.041014 0.045976 0.079365 0.090797 0.093030 0.102322 0.107090 0.118285 0.120242 0.131928 0.135032 0.140845 0.148607 0.151134 0.152744 0.160066 0.168928 0.169553 0.171461 0.174683 0.181349 0.187281 0.199723 0.217436 0.219696 0.227553 0.231879 0.235104 0.238286 0.247272 0.258389 0.264131 0.271071 0.272642 0.276360 0.282199 0.286310 0.293829 0.303926 0.307749 0.315967 0.325008 0.331537 0.337316 0.340068 0.349280 0.349933 0.355885 0.358510 0.371238 0.374415 0.377918 0.381289 0.382142 0.389923 0.395722 0.398735 0.404279 0.407007 0.408484 0.417829 0.426633 0.436339 0.439246 0.444342 0.450286 0.459735 0.485615 0.486841 0.490226 0.497454 0.503210 0.522561 0.526196 0.541774 0.548456 0.556188 0.577211 0.594310 0.602873 0.609771 0.614703 0.615466 0.639032 0.646557 0.651265 0.666858 0.672617 0.684734 0.692782 0.713038 0.723095 0.743754 0.759623 0.774634 0.786812 0.791984 0.811484 0.833815 0.844359 0.866048 0.878130 0.910911 0.913704 0.936610 0.953793 0.966283 0.969898 0.977369 0.996980 0.998159 1.037138 1.041459 1.044441 1.078105 1.085448 1.090349 1.106932 1.116858 1.121534 1.152514 1.157906 1.173009 1.191176 1.204029 1.235501 1.281596 1.290881 1.302814 1.353098 1.382825 1.417087 1.479078 1.514066 1.546456 1.782989 5.868212 5.899300 5.903939 8.808402 22.259897 22.383400 22.489227 22.511226 22.519901 22.552961 22.554828 22.615717 22.627493 22.635095 22.674999 22.678555 22.695422 22.721102 22.770305 22.788257 31.406035 31.532815 31.582309 41.559281 217.711411 137.016886 29.116543 22.044108 22.047510 22.045350 15.953391 15.956083 15.956457 15.952712 15.958344 15.953725 15.955390 15.953474 15.954663 15.954602 15.953733 15.955570 15.954777 15.952934 15.954410 15.955377 21.398117 20.479073 20.497613 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97463 1.01028 1.08821 0.92851 1.79079 1.79606 1.80067 0.22824 0.22786 0.22797 0.77110 0.83780 0.89156 0.73416 0.83745 0.94413 1.13234 0.85936 0.94567 0.90215 1.04234 1.07941 1.30636 0.22450 0.30260 0.47581 1.15926 0.83095 0.83978 0.74030 0.94537 0.99942 1.13048 0.17246 0.19855 0.42981 1.15981 0.83017 0.88611 0.79392 0.90279 1.12114 0.88673 -0.05452 0.28951 0.30413 1.16007 0.82993 0.90895 0.82794 0.79343 1.10471 0.91747 -0.03282 0.24028 0.29495 1.17431 0.81382 0.74874 0.49720 0.88409 0.91455 0.81716 -0.05479 -0.18096 0.16260 1.17437 0.81389 0.77083 0.35275 0.92996 0.80411 0.82972 -0.09804 0.03710 0.21246 1.17442 0.81385 0.75771 0.42865 0.91583 0.88969 0.75961 -0.06241 -0.15188 0.15349 1.17439 0.81387 0.77799 0.39421 0.93218 0.81627 0.81611 -0.09082 0.17982 0.23529 1.17434 0.81384 0.75437 0.46124 0.89321 0.93010 0.78956 -0.09516 -0.28661 0.20762 1.17433 0.81397 0.74694 0.54276 0.89891 0.92676 0.80236 -0.00404 0.21137 0.22401 1.17440 0.81403 0.75431 0.54525 0.90659 0.92615 0.77704 0.04429 0.21339 0.24370 1.17418 0.81428 0.72405 0.73439 0.91038 0.89850 0.92909 0.17226 0.20280 0.23380 1.17431 0.81395 0.74601 0.59590 0.91521 0.93820 0.78042 0.12829 0.20015 0.23214 1.17448 0.81396 0.74591 0.67418 0.83402 0.87887 0.82563 -0.02699 -0.00763 0.21923 1.17434 0.81405 0.74840 0.55894 0.91590 0.93315 0.77458 0.06336 0.16706 0.23889 1.17439 0.81407 0.75487 0.52371 0.94729 0.88858 0.77816 0.15976 -0.01140 0.19879 1.17447 0.81395 0.77480 0.32017 0.94320 0.78036 0.80490 -0.13148 -0.02799 0.20081 1.17441 0.81410 0.75275 0.53874 0.92917 0.91991 0.75608 0.01266 0.07813 0.24158 1.17432 0.81412 0.74657 0.53564 0.93116 0.90145 0.80144 0.16044 0.03216 0.28092 1.17435 0.81432 0.74822 0.68627 0.70650 0.96596 0.96251 0.06322 0.22806 0.18809 0.51338 0.23880 0.51509 0.24394 0.48864 0.17186 0.50420 0.23348 0.50575 0.25340 0.51255 0.27320 0.50786 0.20708 0.51321 0.22409 0.51110 0.22945 0.51623 0.26022 0.51565 0.24256 0.51173 0.26831 0.51168 0.26777 0.51308 0.24230 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 Cl O N N N C C 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 -0.057259 -0.270538 -0.446385 -0.119784 -0.044912 0.223281 0.172860 0.321032 -0.049313 0.357484 -0.337374 -0.399132 -0.793739 -0.524595 -0.131659 -0.388690 -0.228215 0.346820 -0.217515 -0.378238 -0.537508 0.247822 0.240967 0.339496 0.262323 0.240851 0.214247 0.285050 0.262701 0.259458 0.223548 0.241786 0.219958 0.220549 0.244621 0.00000 -4.41329010e-01 -3.61603737e-01 -3.59933204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1217 -0.9191 -0.9149 1.7147 -105.0937 -119.4313 -133.9589 -0.8614 -5.4815 0.3962 14.4010 0.0633 -14.4643 -0.8614 -5.4815 0.3962 -371.5305 -24.9137 -13.3675 -22.6629 -84.2471 -9.1826 -38.7180 -8.2738 -10.9195 7.9611 -11056.5306 -1733.2958 -314.2780 -181.8596 -278.7899 -145.5606 -37.0964 -99.7907 -38.1062 -2066.8219 -2204.7608 -368.1282 -47.6530 -59.0431 -26.7823 0 -1316.4219104 7.628E-9 9.257E-6 10.7067731,0.0470927,-10.7538658,-0.6404237,-4.0753398,0.2945907 C01 [X(C16H14Cl1N3O1)] -0.441329 -0.3616037 -0.3599332 @ -0.000000214 -0.000005810 0.000000886 -0.000016502 -0.000016592 0.000009662 -0.000007093 -0.000012629 -0.000007060 0.000026863 0.000015530 0.000010133 0.000002514 -0.000026926 -0.000002921 0.000011259 0.000006912 0.000005690 -0.000040622 -0.000007226 0.000002774 0.000000079 -0.000003114 -0.000010652 0.000008062 0.000023889 -0.000001970 0.000009232 -0.000002092 0.000002660 -0.000000081 -0.000001937 0.000002815 -0.000009011 -0.000001819 -0.000010771 0.000010848 0.000001323 0.000010782 -0.000009772 -0.000008645 -0.000008445 -0.000000433 -0.000018574 -0.000005379 -0.000005260 -0.000000954 0.000012747 0.000005928 0.000011038 0.000003166 0.000016256 0.000027819 -0.000009421 -0.000000796 0.000002782 0.000002777 0.000003351 0.000000359 0.000003361 0.000006199 0.000011604 -0.000007775 -0.000001062 -0.000007354 0.000003794 -0.000001042 0.000000148 -0.000003260 0.000002435 -0.000003937 0.000009189 -0.000006121 0.000003626 -0.000005725 -0.000002591 -0.000000049 -0.000009998 -0.000008563 0.000005800 -0.000001660 -0.000000248 0.000002896 -0.000000462 0.000003755 -0.000000122 0.000004945 -0.000002593 -0.000001882 -0.000004010 0.000002474 0.000000992 0.000005831 0.000002618 0.000000634 0.000002525 -0.000000353 0.000002431 -0.000000119 0.000000117 -0.000002175 0.000000024 0.000000369 0.000004052 -0.000004134 285.6436999999998 AuxInfo=1/0/N:13,21,19,16,20,12,17,14,11,8,10,15,18,6,9,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35ClONN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;s4s5;s9;s6;s8;s8;s10;s1s11;s10;s12s15;s2s14;s16;s18s19;s2;s11;s12;s3;s13;s13;s13;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000174443 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.6436999999998 0 1 AuxInfo=1/0/N:13,21,19,16,20,12,17,14,11,8,10,15,18,6,9,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35ClONN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;s4s5;s9;s6;s8;s8;s10;s1s11;s10;s12s15;s2s14;s16;s18s19;s2;s11;s12;s3;s13;s13;s13;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17452.inp" -scrdir="/scratch/" chk=000174443-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 000174443 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 35 16 14 14 14 12 12 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 34.9688527 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 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 3 0 2 2 2 0 0 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 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| 0.000093 0.000028 0.104599 0.028784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.559769e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1582.3549678172 246 572 246 78 78 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 35 35 35 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 0 285.6436999999998 AuxInfo=1/0/N:13,21,19,16,20,12,17,14,11,8,10,15,18,6,9,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35ClONN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;s4s5;s9;s6;s8;s8;s10;s1s11;s10;s12s15;s2s14;s16;s18s19;s2;s11;s12;s3;s13;s13;s13;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.507697 0.000000 5.487746 6.972628 0.000000 6.524404 5.116931 2.224943 0.000000 6.840993 6.130587 1.388570 2.320609 0.000000 4.123068 7.526401 2.520915 2.551758 3.701572 0.000000 5.262154 6.474505 1.391285 1.359501 2.298533 1.471512 0.000000 4.665094 7.546825 3.789825 3.128918 4.814255 1.432666 2.541313 0.000000 7.320989 4.866466 2.145926 1.397210 1.373933 3.632638 2.184443 4.436040 0.000000 8.762685 3.688304 3.573786 2.526870 2.497312 5.005989 3.604475 5.632249 1.470739 0.000000 2.788316 8.789257 2.953622 3.747071 4.302492 1.424866 2.482243 2.474005 4.596142 6.034560 0.000000 4.104321 8.839271 4.933820 4.525885 6.087677 2.440597 3.810948 1.418168 5.819184 7.041113 2.804616 0.000000 6.179670 6.504537 4.366159 2.974691 5.045087 2.590347 3.038605 1.515492 4.305286 5.200994 3.884686 2.532179 0.000000 9.413777 2.378596 4.611949 2.936935 3.761350 5.470228 4.253481 5.780016 2.489849 1.412688 6.659541 7.165156 5.035407 0.000000 1.824454 9.892033 4.338416 4.962337 5.696424 2.447911 3.774433 2.840732 5.935064 7.353627 1.402041 2.416922 4.355327 7.870561 0.000000 9.664251 4.232637 4.273260 3.809667 2.938808 6.142095 4.681558 6.908443 2.513828 1.423512 7.022785 8.308875 6.559656 2.456407 8.394479 0.000000 2.798491 9.940825 5.183959 5.304514 6.483382 2.849203 4.319474 2.483450 6.475581 7.814654 2.450342 1.411867 3.852289 8.116529 1.406229 8.988003 0.000000 10.815348 1.404952 5.934559 4.351421 4.943438 6.882593 5.661775 7.141032 3.788980 2.447839 8.068901 8.511029 6.287274 1.414587 9.279441 2.830927 9.501632 0.000000 11.023726 3.761230 5.667165 4.969447 4.344081 7.415532 5.978667 8.067748 3.794482 2.443282 8.360228 9.479957 7.548441 2.820633 9.716130 1.406226 10.243004 2.440894 0.000000 11.563517 2.497188 6.388040 5.206344 5.189558 7.752545 6.406949 8.187569 4.309464 2.838777 8.837715 9.588331 7.450862 2.458367 10.128841 2.458914 10.491068 1.417182 1.416326 0.000000 12.956395 1.464041 8.329908 6.554461 7.391506 8.986421 7.907522 9.002750 6.195381 4.899330 10.239466 10.284563 7.924704 3.720212 11.352409 5.136751 11.399082 2.453172 4.301453 2.886374 0.000000 2.893340 9.019316 2.660209 3.990539 3.971187 2.196229 2.699422 3.470684 4.540649 5.981236 1.094697 3.898241 4.780840 6.788039 2.159387 6.796293 3.431399 8.168951 8.166474 8.789890 10.438070 0.000000 4.961350 9.104210 5.895877 5.228294 6.974547 3.432817 4.701563 2.167950 6.571724 7.687019 3.900208 1.095616 2.708747 7.645288 3.407088 9.006951 2.163077 8.927697 10.103478 10.087378 10.515041 4.993685 0.000000 5.030947 7.967015 1.017914 3.218058 2.081638 2.882418 2.183816 4.233661 3.111447 4.487002 2.851519 5.181815 5.036054 5.596939 4.156897 5.013702 5.181567 6.891291 6.419921 7.253794 9.306791 2.299961 6.202472 0.000000 6.665224 5.700066 4.481808 2.686474 4.968309 2.960842 3.120909 2.172612 4.021414 4.735524 4.279765 3.226920 1.103630 4.376065 4.872681 6.148136 4.475936 5.580532 7.040885 6.819785 7.119510 5.070286 3.412938 5.282762 0.000000 6.689528 6.134389 4.075341 2.714175 4.591073 2.873371 2.917923 2.181357 3.852717 4.678150 4.233163 3.321349 1.104127 4.587671 4.890703 5.966220 4.551931 5.815718 6.940832 6.895471 7.534598 5.010293 3.559499 4.775324 1.756212 0.000000 6.619209 7.098047 5.425841 4.060557 6.128178 3.487889 4.115090 2.164900 5.373494 6.187171 4.636701 2.608653 1.103245 5.888052 4.827914 7.551717 4.019063 7.048205 8.472154 8.271267 8.463104 5.622477 2.318907 6.039988 1.796301 1.795388 0.000000 8.957244 2.572739 4.625755 2.589506 4.079063 4.953676 3.946378 5.045443 2.707252 2.179111 6.228323 6.382826 4.172810 1.093299 7.329144 3.449547 7.422467 2.175385 3.913918 3.445775 4.033541 6.514121 6.772862 5.642335 3.414525 3.853419 4.959867 0.000000 9.398726 5.325682 3.986871 4.122745 2.599021 6.174705 4.708211 7.111492 2.727504 2.180294 6.879549 8.473187 6.964864 3.442570 8.276175 1.093734 9.009248 3.924601 2.182785 3.454201 6.211061 6.509629 9.259093 4.547312 6.671931 6.358429 7.998592 4.347670 0.000000 2.937111 10.923398 6.249678 6.383554 7.564291 3.942683 5.412822 3.472322 7.567936 8.899483 3.441164 2.186922 4.719057 9.164623 2.179205 10.080743 1.093481 10.538673 11.331090 11.556392 12.374601 4.330763 2.502287 6.186567 5.354483 5.459836 4.689476 8.434039 10.099279 0.000000 11.776091 4.659635 6.377041 5.937532 5.003367 8.310450 6.850637 9.040179 4.679604 3.437523 9.174157 10.448640 8.577857 3.916334 10.553068 2.169087 11.155041 3.431343 1.095709 2.171750 4.956668 8.891147 11.106811 7.028756 8.105628 7.939049 9.513484 5.009612 2.514814 12.247356 0.000000 12.648495 2.789672 7.475982 6.279461 6.258559 8.829413 7.495804 9.221825 5.403353 3.932634 9.924902 10.615046 8.420513 3.456297 11.209238 3.443227 11.547425 2.194578 2.177117 1.093949 2.584501 9.876720 11.074752 8.330274 7.760013 7.863599 9.191195 4.358109 4.350448 12.606062 2.492034 0.000000 13.452481 2.134280 8.615680 6.953594 7.607963 9.420426 8.286075 9.453496 6.483668 5.135740 10.692062 10.765073 8.344706 4.095142 11.836168 5.193435 11.895727 2.780082 4.229752 2.873993 1.107758 10.876574 10.997480 9.563068 7.643637 7.823535 8.875073 4.536052 6.224550 12.886852 4.751801 2.377163 0.000000 13.261677 2.133937 8.602480 6.950040 7.594776 9.408586 8.277727 9.544844 6.475357 5.128890 10.583335 10.837392 8.579374 4.089110 11.735135 5.187560 11.876562 2.777005 4.226312 2.872779 1.107712 10.690533 11.135928 9.556728 7.723524 8.241631 9.189285 4.528691 6.218183 12.865936 4.749587 2.380770 1.809418 0.000000 13.367870 2.047626 9.008144 7.085587 8.176555 9.401819 8.444214 9.266495 6.912052 5.720049 10.690646 10.474687 8.097444 4.425896 11.719874 6.115887 11.647842 3.329547 5.367531 3.959104 1.099929 10.977187 10.600354 10.007337 7.255905 7.788862 8.514160 4.499137 7.203128 12.575115 6.053113 3.678333 1.804558 1.804595 0.000000 C16H14ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:13,21,19,16,20,12,17,14,11,8,10,15,18,6,9,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35ClONN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;s4s5;s9;s6;s8;s8;s10;s1s11;s10;s12s15;s2s14;s16;s18s19;s2;s11;s12;s3;s13;s13;s13;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7170070 0.1040114 0.0929101 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= 12561 NPrTT= 64028 LenC2= 10270 LenP2D= 32529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.02D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 225 225 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1316.11962774089 -1316.14263569306 -0.023007952174 -1316.31899555264 -0.176359859577 -1315.75834156116 0.560653991480 -1316.36424867439 -0.605907113233 -1316.41999999116 -0.055751316771 -1316.42170964601 -0.001709654846 -1316.42189785718 -0.000188211169 -1316.42191446400 -0.000016606823 -1316.42192148572 -0.000007021717 -1316.42192708331 -0.000005597590 -1316.42192705408 0.000000029228 -1316.42192716857 -0.000000114488 -1316.42192742522 -0.000000256658 -1316.42192744640 -0.000000021179 -1316.42192744691 -0.000000000504 -1316.42192744702 -0.000000000118 -1316.42192744703 -0.000000000004 -1316.42192745 18 1.310977287815e+03 -6.251111196361e+03 2.041357013282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062847. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 7.19D+02 1.20D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.06D+02 3.03D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.32D+00 1.30D-01. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.12D-03 2.13D-03. 85 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.50D-07 6.20D-05. 17 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.93D-11 3.01D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.74D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.978 2.706 217.310 -4.656 0.116 97.086 584.161 9.957 479.080 -11.735 8.642 156.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2765.800S 2017-09-12T12:55:33.000+02:00 -100.71083 -18.79013 -14.08880 -14.04033 -14.00535 -9.99002 -9.97782 -9.96306 -9.96298 -9.95000 -9.94868 -9.93877 -9.93645 -9.93169 -9.92553 -9.92099 -9.90729 -9.90627 -9.89915 -9.89783 -9.89164 -9.18984 -7.01563 -7.00182 -7.00155 -1.00042 -0.96566 -0.83488 -0.82403 -0.79469 -0.77553 -0.76301 -0.70770 -0.70356 -0.68587 -0.68451 -0.63233 -0.62766 -0.60380 -0.58907 -0.57325 -0.54505 -0.53973 -0.51796 -0.49939 -0.47419 -0.46154 -0.44418 -0.43739 -0.43156 -0.42121 -0.41692 -0.41121 -0.40436 -0.39868 -0.38393 -0.37936 -0.37418 -0.36737 -0.35643 -0.34986 -0.33961 -0.33060 -0.32780 -0.32228 -0.31830 -0.30042 -0.29140 -0.27982 -0.27786 -0.27694 -0.27502 -0.26436 -0.23892 -0.22943 -0.22439 -0.20773 -0.19090 -0.08661 -0.06292 -0.05553 -0.02910 -0.02406 -0.00541 0.03049 0.04101 0.04598 0.07937 0.09080 0.09302 0.10232 0.10709 0.11828 0.12024 0.13193 0.13503 0.14084 0.14861 0.15113 0.15274 0.16006 0.16893 0.16955 0.17146 0.17468 0.18135 0.18729 0.19972 0.21743 0.21969 0.22755 0.23188 0.23510 0.23829 0.24727 0.25838 0.26413 0.27109 0.27262 0.27636 0.28220 0.28631 0.29380 0.30392 0.30774 0.31597 0.32500 0.33152 0.33732 0.34007 0.34928 0.34992 0.35587 0.35852 0.37124 0.37441 0.37792 0.38128 0.38214 0.38991 0.39570 0.39873 0.40426 0.40699 0.40848 0.41782 0.42663 0.43633 0.43924 0.44433 0.45028 0.45974 0.48560 0.48684 0.49022 0.49746 0.50321 0.52256 0.52621 0.54178 0.54847 0.55620 0.57721 0.59430 0.60287 0.60977 0.61470 0.61547 0.63902 0.64656 0.65126 0.66684 0.67262 0.68474 0.69278 0.71304 0.72309 0.74375 0.75963 0.77464 0.78682 0.79198 0.81149 0.83380 0.84435 0.86605 0.87814 0.91092 0.91370 0.93661 0.95379 0.96628 0.96991 0.97737 0.99697 0.99816 1.03714 1.04145 1.04444 1.07809 1.08545 1.09035 1.10693 1.11687 1.12153 1.15252 1.15790 1.17298 1.19117 1.20400 1.23550 1.28160 1.29089 1.30280 1.35310 1.38281 1.41708 1.47907 1.51405 1.54645 1.78300 5.86819 5.89929 5.90393 8.80839 22.25990 22.38340 22.48923 22.51123 22.51990 22.55296 22.55483 22.61572 22.62749 22.63510 22.67500 22.67856 22.69542 22.72110 22.77031 22.78825 31.40603 31.53281 31.58231 41.55928 217.71142 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 Cl O N N N C C 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 -0.057256 -0.270557 -0.446403 -0.119747 -0.044931 0.223271 0.172885 0.321042 -0.049311 0.357542 -0.337381 -0.399153 -0.793751 -0.524627 -0.131677 -0.388723 -0.228198 0.346937 -0.217524 -0.378320 -0.537487 0.247807 0.240967 0.339504 0.262322 0.240852 0.214249 0.285080 0.262709 0.259450 0.223545 0.241783 0.219955 0.220534 0.244616 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 20 21 Cl O N N N C C C C C C C C C C C C C C C C -0.057256 -0.270557 -0.106899 -0.119747 -0.044931 0.223271 0.172885 0.321042 -0.049311 0.357542 -0.089575 -0.158186 -0.076329 -0.239547 -0.131677 -0.126014 0.031251 0.346937 0.006020 -0.136537 0.147618 0.00000 4.62749966e-01 3.56720453e-01 -3.36933392e-01 3.61978077e+02 2.70579748e+00 2.17309731e+02 -4.65574801e+00 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