Gaussian 09 GINC-KIMIK2031 CBGUSER 000249136 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19799999999987 0 1 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,10,15,8,9,5,6,7,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5s6;s5;s6;s8s9;s5;s6;s8;s9;s1s7;s11;s12;s13s16;s14s17;s2s3s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29156.inp" -scrdir="/scratch/" chk=000249136.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 000249136 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 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 2 15 20 20 31 32 20 33 34 7 8 11 7 9 12 15 10 13 10 14 21 16 22 17 23 18 24 19 25 26 18 27 19 28 29 30 1.3808 1.3016 1.3347 1.4252 1.02 1.0145 1.4173 1.0124 1.0201 1.4096 1.433 1.4459 1.4097 1.4328 1.4458 1.486 1.4016 1.4459 1.4017 1.4459 1.0894 1.3624 1.0913 1.3625 1.0908 1.3621 1.0888 1.3621 1.0889 1.1017 1.4378 1.0887 1.4378 1.0886 1.0887 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 20 20 31 20 20 33 7 7 8 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 5 5 16 6 6 17 8 8 18 9 9 19 1 1 7 11 11 18 12 12 19 13 13 16 14 14 17 2 2 3 1 2 3 3 3 4 4 4 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 20 31 32 32 33 34 34 8 11 11 9 12 12 6 15 15 10 13 13 10 14 14 9 21 21 16 22 22 17 23 23 18 24 24 19 25 25 7 26 26 18 27 27 19 28 28 16 29 29 17 30 30 3 4 4 115.6284 116.4315 114.0595 115.4758 111.1549 117.2966 114.9548 112.0805 119.2288 122.3819 118.3892 119.2333 122.3816 118.3851 120.9471 119.533 119.4862 119.8539 118.9213 121.2249 119.8523 118.9221 121.2255 120.8808 119.5588 119.5603 120.9554 118.1546 120.8882 120.9643 118.1602 120.8738 120.7813 117.9086 121.3101 120.7874 117.9058 121.3068 118.5611 126.8596 114.5793 120.5578 121.2279 118.2142 120.553 121.2405 118.2064 120.3944 121.384 118.2215 120.3875 121.3866 118.2258 116.8901 128.1997 114.8561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 15 2 2 1 1 31 31 32 32 33 33 34 34 8 8 11 11 7 7 11 11 7 7 8 8 9 9 12 12 7 7 12 12 7 7 9 9 5 5 6 6 5 5 13 13 5 5 10 10 6 6 14 14 6 6 10 10 5 5 22 22 6 6 23 23 8 8 24 24 9 9 25 25 11 11 27 27 12 12 28 28 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 2 15 15 20 20 20 20 20 20 20 20 20 20 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 15 15 15 15 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 7 26 3 4 2 4 2 4 2 3 2 3 6 15 6 15 10 13 10 13 16 22 16 22 5 15 5 15 10 14 10 14 17 23 17 23 1 26 1 26 9 21 9 21 18 24 18 24 8 21 8 21 19 25 19 25 18 27 18 27 19 28 19 28 16 29 16 29 17 30 17 30 13 29 13 29 14 30 14 30 -172.717 -178.5457 1.3601 -167.4994 15.3361 -6.035 171.5095 -136.6158 40.9286 -152.2763 30.5108 -17.3075 165.4795 -0.6892 177.1873 179.3469 -2.7767 0.268 -179.7057 -179.7666 0.2596 179.7509 -0.7424 -0.2133 179.2934 0.6769 -177.2005 -179.3204 2.8022 -0.2431 179.7332 179.7543 -0.2694 -179.7838 0.6835 0.2189 -179.3138 90.0592 -89.858 -92.033 88.0498 0.1581 -179.9208 -179.8688 0.0523 -0.1132 179.9147 179.9135 -0.0587 -0.1706 179.9083 179.8536 -0.0675 0.1224 -179.9064 -179.9017 0.0696 0.014 179.9017 -179.4793 0.4085 -0.0143 -179.9034 179.5056 -0.3835 -0.089 179.9859 179.8822 -0.043 0.0849 -179.9876 -179.8853 0.0421 0.1413 -179.9312 -179.7498 0.1776 -0.1417 179.9286 179.7507 -0.179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9673 LenP2D= 31340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.93D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00527 0.01218 0.01384 0.01623 0.01633 0.01648 0.01674 0.01703 0.01722 0.01807 0.01876 0.01886 0.01904 0.01939 0.01963 0.01983 0.02038 0.02051 0.02070 0.02081 0.02083 0.02182 0.02189 0.02296 0.02327 0.02351 0.02807 0.03350 0.03927 0.05906 0.10916 0.13458 0.14521 0.15691 0.15793 0.15982 0.15998 0.16000 0.16002 0.16013 0.16026 0.16164 0.16345 0.16562 0.21153 0.21960 0.22004 0.22276 0.22476 0.22617 0.23193 0.24110 0.24655 0.25081 0.25359 0.26128 0.29474 0.32125 0.33509 0.33950 0.34764 0.34777 0.34891 0.34943 0.34952 0.34953 0.34963 0.34972 0.35036 0.35943 0.36698 0.37039 0.37587 0.38174 0.38690 0.39320 0.40145 0.40762 0.41959 0.43043 0.44019 0.44750 0.44875 0.45271 0.45870 0.47961 0.49531 0.50075 0.50249 0.51788 0.55019 0.60126 0.61669 0.69023 1.58754 RFO step: Lambda=-1.81397391D-07. 1 2 0.00076235 0.00000046 0.00000289 0.00000287 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.67632 2.50332 2.54794 2.61525 1.92353 1.92050 2.60518 1.91928 1.93358 2.73169 2.75995 2.72566 2.73544 2.75777 2.72869 2.77439 2.67160 2.72428 2.67038 2.72422 2.07393 2.63390 2.06309 2.63317 2.06576 2.62590 2.07259 2.62522 2.07248 2.08082 2.71177 2.07155 2.71168 2.07075 2.07052 2.06999 1.97738 1.92987 2.02746 2.12533 2.08425 2.14728 1.99057 2.11387 2.08760 2.15111 2.04395 2.09344 2.14989 2.03952 2.08155 2.15206 2.04903 2.09442 2.09040 2.09829 2.08887 2.09262 2.10162 2.12028 2.08140 2.08150 2.12228 2.05853 2.10237 2.12611 2.09299 2.06384 2.11416 2.06404 2.10496 2.11505 2.06345 2.10468 2.18452 2.04625 2.05241 2.11005 2.08929 2.08383 2.10828 2.08911 2.08576 2.08486 2.10457 2.09366 2.08426 2.10644 2.09243 2.04782 2.16454 2.07079 -3.03987 -3.12105 0.02470 -3.04293 0.10740 0.02438 -3.12546 -2.79337 0.33997 -2.89394 0.25650 -0.01709 3.13335 0.00871 3.11383 -3.09697 0.00815 -0.01623 3.13842 3.09163 -0.03691 3.13223 -0.01274 0.02571 -3.11926 0.00865 -3.09861 -3.10407 0.07186 -0.01898 3.13604 3.09552 -0.03264 -3.13786 0.02797 0.03178 -3.08558 0.44536 -2.70041 -2.73207 0.40534 0.00593 -3.13654 3.13441 -0.00806 0.01860 -3.13090 -3.10991 0.02377 0.01164 -3.12907 3.13973 -0.00098 0.01159 -3.13452 -3.11647 0.02061 0.00457 -3.12952 -3.13356 0.01554 -0.00925 -3.14157 3.10849 -0.02383 0.01236 3.13877 -3.12113 0.00528 0.01201 -3.14114 -3.12496 0.00508 -0.02433 3.13235 3.10978 -0.01672 -0.01350 3.13956 3.11884 -0.01129 0.00007 -0.00002 -0.00013 -0.00011 -0.00013 -0.00014 -0.00004 -0.00008 -0.00010 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00017 0.00001 0.00007 -0.00009 0.00011 0.00003 -0.00013 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00009 0.00014 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 -0.00001 -0.00006 0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00007 0.00015 0.00007 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-0.00003 -0.00013 -0.00009 0.00007 0.00004 0.00012 0.00009 2.67628 2.50332 2.54792 2.61520 1.92350 1.92046 2.60504 1.91920 1.93348 2.73170 2.76000 2.72564 2.73544 2.75780 2.72868 2.77439 2.67161 2.72426 2.67039 2.72419 2.07394 2.63394 2.06307 2.63321 2.06575 2.62592 2.07259 2.62526 2.07249 2.08084 2.71175 2.07155 2.71166 2.07076 2.07052 2.07000 1.97742 1.92977 2.02761 2.12549 2.08406 2.14774 1.99074 2.11392 2.08758 2.15115 2.04393 2.09344 2.14989 2.03952 2.08157 2.15200 2.04907 2.09442 2.09041 2.09828 2.08886 2.09262 2.10163 2.12030 2.08140 2.08149 2.12229 2.05861 2.10228 2.12612 2.09300 2.06383 2.11416 2.06403 2.10496 2.11505 2.06347 2.10465 2.18436 2.04627 2.05255 2.11005 2.08925 2.08386 2.10827 2.08910 2.08578 2.08485 2.10456 2.09368 2.08426 2.10641 2.09245 2.04781 2.16447 2.07087 -3.04010 -3.12129 0.02464 -3.04310 0.10714 0.02409 -3.12568 -2.79404 0.33938 -2.89617 0.25417 -0.01654 3.13381 0.00907 3.11429 -3.09655 0.00867 -0.01633 3.13835 3.09147 -0.03704 3.13224 -0.01271 0.02578 -3.11917 0.00831 -3.09904 -3.10449 0.07134 -0.01892 3.13610 3.09566 -0.03251 -3.13787 0.02789 0.03169 -3.08574 0.44578 -2.70017 -2.73155 0.40569 0.00576 -3.13666 3.13421 -0.00821 0.01870 -3.13085 -3.10978 0.02385 0.01184 -3.12893 3.13994 -0.00083 0.01151 -3.13455 -3.11656 0.02056 0.00460 -3.12942 -3.13356 0.01560 -0.00927 3.14155 3.10855 -0.02382 0.01236 3.13873 -3.12108 0.00528 0.01199 -3.14113 -3.12503 0.00504 -0.02440 3.13233 3.10965 -0.01681 -0.01343 3.13959 3.11896 -0.01120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000034 0.003537 0.000763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.151766e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 2 15 20 20 31 32 20 33 34 7 8 11 7 9 12 15 10 13 10 14 21 16 22 17 23 18 24 19 25 26 18 27 19 28 29 30 1.4162 1.3247 1.3483 1.3839 1.0179 1.0163 1.3786 1.0156 1.0232 1.4456 1.4605 1.4424 1.4475 1.4593 1.444 1.4681 1.4138 1.4416 1.4131 1.4416 1.0975 1.3938 1.0917 1.3934 1.0932 1.3896 1.0968 1.3892 1.0967 1.1011 1.435 1.0962 1.435 1.0958 1.0957 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 20 20 31 20 20 33 7 7 8 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 5 5 16 6 6 17 8 8 18 9 9 19 1 1 7 11 11 18 12 12 19 13 13 16 14 14 17 2 2 3 1 2 3 3 3 4 4 4 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 20 31 32 32 33 34 34 8 11 11 9 12 12 6 15 15 10 13 13 10 14 14 9 21 21 16 22 22 17 23 23 18 24 24 19 25 25 7 26 26 18 27 27 19 28 28 16 29 29 17 30 30 3 4 4 113.2955 110.5735 116.1648 121.7724 119.4185 123.0299 114.0515 121.116 119.6107 123.2493 117.1099 119.9454 123.1794 116.8557 119.2639 123.3041 117.4007 120.0015 119.7712 120.223 119.6833 119.8985 120.4137 121.4834 119.2552 119.2614 121.5977 117.945 120.4571 121.8173 119.9193 118.2493 121.1323 118.2606 120.6055 121.1832 118.2272 120.5891 125.1636 117.2417 117.5942 120.8968 119.7073 119.3945 120.7954 119.6973 119.5051 119.4537 120.5829 119.9577 119.4191 120.69 119.8876 117.3315 124.0193 118.6473 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 15 2 2 1 1 31 31 32 32 33 33 34 34 8 8 11 11 7 7 11 11 7 7 8 8 9 9 12 12 7 7 12 12 7 7 9 9 5 5 6 6 5 5 13 13 5 5 10 10 6 6 14 14 6 6 10 10 5 5 22 22 6 6 23 23 8 8 24 24 9 9 25 25 11 11 27 27 12 12 28 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 2 15 15 20 20 20 20 20 20 20 20 20 20 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 15 15 15 15 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 20 7 26 3 4 2 4 2 4 2 3 2 3 6 15 6 15 10 13 10 13 16 22 16 22 5 15 5 15 10 14 10 14 17 23 17 23 1 26 1 26 9 21 9 21 18 24 18 24 8 21 8 21 19 25 19 25 18 27 18 27 19 28 19 28 16 29 16 29 17 30 17 30 13 29 13 29 14 30 14 -174.1715 -178.8232 1.4155 -174.347 6.1533 1.3968 -179.0758 -160.0485 19.479 -165.8103 14.6961 -0.9789 179.5276 0.4993 178.4094 -177.4431 0.4671 -0.9297 179.8183 177.1372 -2.1148 179.4637 -0.7299 1.4733 -178.7202 0.4955 -177.5372 -177.85 4.1173 -1.0877 179.6819 177.3601 -1.8702 -179.7863 1.6024 1.8207 -176.7907 25.5175 -154.722 -156.536 23.2245 0.3399 -179.7103 179.5885 -0.4617 1.0659 -179.3876 -178.1845 1.362 0.6671 -179.2827 179.8934 -0.0563 0.6643 -179.5947 -178.5604 1.1806 0.2616 -179.3083 -179.54 0.8901 -0.5301 180.0011 178.1035 -1.3653 0.7082 179.8382 -178.8277 0.3022 0.6881 -179.9741 -179.0468 0.291 -1.3939 179.4707 178.1773 -0.9581 -0.7735 179.8833 178.6963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19799999999987 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,10,15,8,9,5,6,7,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5s6;s5;s6;s8s9;s5;s6;s8;s9;s1s7;s11;s12;s13s16;s14s17;s2s3s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.380802 0.000000 3.597413 2.352234 0.000000 2.845729 2.475848 2.395438 0.000000 3.266759 4.479804 6.696743 5.844997 0.000000 3.280928 4.506418 6.776037 5.613983 2.453156 0.000000 2.398320 3.648384 5.966952 5.063109 1.409615 1.409689 0.000000 4.568886 5.849005 8.062355 7.003262 1.432963 2.834599 2.452152 0.000000 4.578831 5.869162 8.127785 6.812598 2.834670 1.432839 2.452165 2.438470 0.000000 5.083134 6.414613 8.674874 7.410523 2.453085 2.453001 2.819044 1.401648 1.401696 0.000000 3.456607 4.404456 6.393415 5.882807 1.445868 3.790325 2.502124 2.472671 4.279776 3.759015 0.000000 3.483628 4.459315 6.561413 5.404007 3.790224 1.445781 2.502107 4.279616 2.472436 3.758838 5.004072 0.000000 5.660193 6.873053 8.975596 7.995132 2.479482 4.280267 3.766114 1.445860 3.767100 2.481186 2.819656 5.725449 0.000000 5.676463 6.907891 9.094822 7.652409 4.280329 2.479379 3.766127 3.767088 1.445852 2.481230 5.725601 2.819412 4.962331 0.000000 1.301603 2.270579 4.621215 4.124026 2.502076 2.501545 1.486030 3.813308 3.812899 4.304268 2.917988 2.916981 4.980880 4.980246 0.000000 4.758485 5.652535 7.481175 6.992207 2.444041 4.897149 3.739419 2.829493 5.089889 4.231116 1.362447 6.212154 2.429893 6.506387 4.280140 0.000000 4.787246 5.715201 7.691436 6.399997 4.897227 2.444121 3.739546 5.089907 2.829467 4.231138 6.212313 1.362505 6.506406 2.429786 4.279198 7.341123 0.000000 5.735840 6.794068 8.730384 7.991208 2.837163 5.099978 4.246495 2.441620 4.880026 3.720954 2.432183 6.523137 1.362087 6.179539 5.161179 1.437827 7.470947 0.000000 5.759650 6.846141 8.910704 7.479882 5.100135 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AuxInfo=1/0/N:18,19,16,17,13,14,11,12,10,15,8,9,5,6,7,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5s6;s5;s6;s8s9;s5;s6;s8;s9;s1s7;s11;s12;s13s16;s14s17;s2s3s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416250 0.000000 3.559692 2.333814 0.000000 2.627015 2.407979 2.375957 0.000000 3.069238 4.448105 6.567271 5.112443 0.000000 3.711009 4.745259 7.068475 6.226872 2.496140 0.000000 2.480000 3.702569 5.995862 4.953548 1.445550 1.447532 0.000000 4.511923 5.890962 8.022752 6.484167 1.460503 2.874823 2.511777 0.000000 4.968667 6.117394 8.434926 7.389658 2.882659 1.459349 2.516748 2.466218 0.000000 5.260398 6.565027 8.818709 7.470279 2.489306 2.483747 2.881917 1.413750 1.413104 0.000000 2.940916 4.252738 6.048925 4.363758 1.442356 3.841877 2.540933 2.476565 4.321767 3.777048 0.000000 4.172895 4.856025 7.095558 6.665619 3.842685 1.443959 2.543250 4.315759 2.473578 3.772332 5.080980 0.000000 5.466976 6.858760 8.821458 7.065283 2.510432 4.316447 3.827018 1.441625 3.779630 2.475640 2.834176 5.757007 0.000000 6.208156 7.242413 9.558375 8.663876 4.324251 2.511020 3.831841 3.781318 1.441594 2.477418 5.762990 2.830800 4.952434 0.000000 1.324700 2.290086 4.617986 3.942851 2.564305 2.491355 1.468141 3.882449 3.837097 4.348235 3.042587 2.916350 5.073943 5.001647 0.000000 4.250516 5.503422 7.074240 5.201731 2.475829 4.970541 3.812283 2.840611 5.142034 4.253804 1.393802 6.306136 2.439497 6.545168 4.436147 0.000000 5.561683 6.191050 8.378708 8.023047 4.974723 2.479547 3.816297 5.140234 2.840561 4.253296 6.308451 1.393413 6.542939 2.438720 4.309150 7.447469 0.000000 5.373757 6.709344 8.423911 6.533693 2.886398 5.173687 4.331503 2.465881 4.931340 3.749417 2.460898 6.602629 1.389564 6.209813 5.301964 1.435007 7.558184 0.000000 6.460461 7.283676 9.544529 8.946110 5.180350 2.889378 4.336591 4.931844 2.466163 3.750504 6.607295 2.459288 6.209167 1.389206 5.197525 7.559669 1.434962 7.396095 0.000000 2.272831 1.348310 1.383933 1.378603 5.238731 5.903598 4.748421 6.685481 7.215113 7.516970 4.730118 6.104838 7.474153 8.401028 3.457860 5.791642 7.443259 7.108788 8.508557 0.000000 6.342638 7.658715 9.902204 8.488847 3.481814 3.477424 3.979390 2.172474 2.171961 1.097477 4.647341 4.643651 2.691242 2.694536 5.445573 4.878944 4.880072 4.076727 4.079601 8.590300 0.000000 2.183577 3.351536 5.000794 3.383578 2.179024 4.192578 2.757433 3.462535 4.967689 4.658483 1.091739 5.226041 3.925907 6.393226 2.684901 2.162689 6.554391 3.453071 7.067194 3.711363 5.606057 0.000000 3.718214 4.122909 6.255504 6.102234 4.226136 2.203320 2.794050 4.989745 3.474241 4.674086 5.262315 1.093153 6.416564 3.922854 2.578075 6.588594 2.139740 7.095853 3.437710 5.386559 5.618782 5.178608 0.000000 6.508983 7.905284 9.901992 8.136261 3.493542 4.931096 4.694899 2.185966 4.095480 2.684874 3.930828 6.334147 1.096765 5.031056 6.028904 3.442743 6.933989 2.164629 6.378427 8.550280 2.432547 5.022554 7.108440 0.000000 7.134915 8.236032 10.555113 9.540991 4.939560 3.493288 4.699440 4.098740 2.185520 2.687641 6.341103 3.927380 5.032258 1.096708 5.969502 6.936957 3.441978 6.380040 2.164085 9.361208 2.437433 7.089330 5.019405 4.869391 0.000000 2.074294 2.410563 4.663440 4.533305 3.496807 2.700283 2.205801 4.692207 4.139461 4.920237 4.080571 2.585060 5.968659 5.079538 1.101124 5.467609 3.902999 6.293674 4.998168 3.740162 5.995727 3.694207 1.942572 6.866761 6.121253 0.000000 4.645491 5.743993 6.998011 5.073684 3.464990 5.949743 4.696695 3.936613 6.214801 5.349496 2.158411 7.231384 3.426715 7.627353 5.082083 1.096215 8.428256 2.192060 8.611420 5.803654 5.955174 2.490515 7.412106 4.343341 8.032139 6.107133 0.000000 6.139389 6.561013 8.614999 8.513078 5.951930 3.467596 4.698607 6.212144 3.936264 5.348829 7.231382 2.157607 7.624592 3.426504 4.940124 8.426691 1.095794 8.609013 2.192880 7.813686 5.956768 7.373822 2.453821 8.029142 4.343536 4.343488 9.375346 0.000000 6.366239 7.669561 9.255586 7.289438 3.981934 6.243003 5.427142 3.462550 5.903832 4.636843 3.446822 7.678213 2.163478 7.114151 6.372016 2.197732 8.595465 1.095670 8.354187 7.967326 4.777097 4.350500 8.189409 2.505419 7.172129 7.370909 2.520244 9.657567 0.000000 7.526575 8.299561 10.530706 9.998706 6.250001 3.984631 5.431932 5.905482 3.463135 4.639164 7.683118 3.444817 7.114787 2.164055 6.262256 8.597431 2.196702 8.355179 1.095392 9.533217 4.781941 8.160801 4.328580 7.172159 2.506382 5.996908 9.660201 2.520502 9.275243 0.000000 3.855933 2.468386 1.017889 3.275243 6.877832 7.088968 6.143403 8.331134 8.504488 9.016675 6.505791 6.948999 9.232710 9.541304 4.696708 7.619529 8.169245 8.936338 9.406910 2.047854 10.112045 5.485750 6.031948 10.300119 10.573233 4.505666 7.623044 8.305320 9.816623 10.351630 0.000000 4.370771 3.250959 1.016283 2.625941 7.330529 7.929121 6.835497 8.771530 9.274741 9.613564 6.724051 7.970309 9.498913 10.410001 5.500293 7.654117 9.244725 9.021965 10.407499 2.104577 10.685306 5.672245 7.129468 10.580692 11.396080 5.604875 7.482799 9.466758 9.797700 11.390414 1.756461 0.000000 3.616263 3.322135 2.633825 1.015637 5.943192 7.210107 5.907898 7.274217 8.334572 8.333899 5.044053 7.679493 7.721098 9.631112 4.938600 5.691849 9.036619 7.048294 9.946671 2.111506 9.324968 4.071346 7.114666 8.786469 10.483995 5.527911 5.381664 9.523829 7.697672 11.001607 3.634705 2.527378 0.000000 2.192385 2.556591 3.265707 1.023207 4.236129 5.539914 4.229556 5.556691 6.599513 6.579312 3.479420 6.140377 6.099451 7.911001 3.448806 4.308775 7.496985 5.591784 8.303881 2.024179 7.570143 2.595941 5.720151 7.158950 8.736193 4.235514 4.274609 8.087646 6.365614 9.369953 4.063551 3.625568 1.775539 0.000000 0.4493216 0.2300120 0.1542207 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9621 LenP2D= 31198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.00D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -835.699945816269 -835.791221416348 -0.091275600079 -835.945373028279 -0.154151611931 -835.941813903112 0.003559125167 -835.963490481036 -0.021676577923 -835.971016974669 -0.007526493633 -835.971401303230 -0.000384328561 -835.971421032330 -0.000019729100 -835.971423962812 -0.000002930482 -835.971341743562 0.000082219250 -835.971342166386 -0.000000422823 -835.971342059469 0.000000106916 -835.971342282747 -0.000000223278 -835.971342309503 -0.000000026756 -835.971342310586 -0.000000001083 -835.971342310658 -0.000000000072 -835.971342310681 -0.000000000022 -835.971342310687 -0.000000000006 -835.971342311 18 8.324746363574e+02 -4.699891354657e+03 1.654230979427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02485448e+00 -1.91554331e-01 -5.16899749e-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 7 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 0.003973676 -0.003353105 -0.018102833 -0.026791910 0.004494567 0.012624972 0.016264486 -0.010828202 -0.002483124 0.007348624 0.012836334 0.015911790 -0.007437385 0.008449117 0.002146898 -0.007543360 -0.008202023 0.002073887 -0.008489994 -0.000145928 0.002123962 0.013051448 0.011084260 -0.003433721 0.012975518 -0.011213327 -0.003717207 0.004240780 -0.000024076 -0.001221101 -0.011803215 -0.020211712 0.003560048 -0.011065860 0.020188351 0.004009378 0.007269613 -0.021130749 -0.002499148 0.007620350 0.021115617 -0.001901772 0.013353592 -0.000463221 0.000881553 0.011134005 0.017777135 -0.002740443 0.010847598 -0.017861559 -0.003271715 -0.009512790 0.019061711 0.002924225 -0.009794580 -0.019002048 0.002394130 -0.010609086 -0.002034203 -0.004662453 0.005026148 -0.000015782 -0.001364913 -0.002363049 0.000373590 0.000444656 -0.002704215 -0.000326863 0.000555128 0.005165830 0.000491679 -0.001508101 0.005126130 -0.000531678 -0.001512965 -0.011079592 0.000260598 0.001801122 -0.003356497 0.003618345 0.000993256 -0.003432918 -0.003632978 0.000897273 0.003523074 0.003526733 -0.000959253 0.003469353 -0.003561049 -0.001062190 0.006086079 0.005957722 0.002672122 -0.007251064 -0.003267461 -0.008738306 -0.010919620 0.001804854 -0.002367511 0.007678832 -0.005234650 0.005532356 0.026791910 0.008928030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.993066886023 -835.993085351942 -0.000018465920 -835.993083956848 0.000001395094 -835.993085619986 -0.000001663138 -835.993085621933 -0.000000001947 -835.993085641334 -0.000000019401 -835.993085642101 -0.000000000767 -835.993085642125 -0.000000000024 -835.993085642146 -0.000000000021 -835.993085642 9 8.318389680211e+02 -4.683521123273e+03 1.646506286081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 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 -14.024112 -14.018068 -14.010460 -13.987495 -10.008400 -9.915955 -9.914567 -9.914281 -9.911706 -9.911090 -9.910164 -9.901855 -9.901604 -9.901114 -9.900147 -9.899282 -9.899185 -9.899119 -9.898421 -9.889725 -0.920954 -0.860189 -0.810373 -0.795237 -0.764960 -0.742382 -0.718449 -0.700313 -0.672920 -0.663396 -0.634190 -0.588110 -0.571941 -0.553446 -0.546365 -0.525501 -0.517795 -0.501200 -0.486390 -0.474673 -0.461725 -0.438814 -0.435221 -0.422945 -0.407554 -0.406954 -0.390685 -0.388860 -0.373066 -0.364868 -0.361415 -0.354736 -0.350664 -0.341107 -0.327396 -0.315660 -0.307488 -0.300053 -0.294982 -0.285666 -0.270064 -0.263761 -0.256708 -0.233948 -0.222857 -0.214184 -0.189991 -0.175952 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0.953888 0.972245 0.985251 0.994741 1.001008 1.004029 1.020775 1.026827 1.033334 1.056141 1.108444 1.119302 1.146582 1.156914 1.165132 1.177690 1.206830 1.233433 1.240228 1.271511 1.290198 1.300727 1.336214 1.364723 1.387483 1.403841 1.438707 1.454315 1.484176 1.557912 22.266425 22.363510 22.456181 22.514556 22.571366 22.581654 22.611920 22.635588 22.664583 22.679168 22.708216 22.731366 22.769649 22.787813 22.798859 22.818978 31.418115 31.472615 31.516256 31.557288 22.046707 22.046582 22.046643 22.047209 15.960508 15.952714 15.954444 15.953442 15.953841 15.952939 15.952950 15.955435 15.954909 15.954847 15.955264 15.954133 15.954294 15.952649 15.955540 15.953474 1.906071 1.997209 2.015743 1.490418 1.491871 1.827141 1.562037 1.733749 1.605861 1.659185 1.682780 1.662967 1.556059 1.513868 1.516702 1.488683 1.435685 1.458046 1.469047 1.367132 1.287604 1.505163 1.225747 1.539555 1.453880 1.316154 1.410746 1.367206 1.258783 1.371363 1.278396 1.476750 0.996279 1.369650 1.412131 0.960727 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31.51626 31.55729 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 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 -14.02411 -14.01807 -14.01046 -13.98749 -10.00840 -9.91596 -9.91457 -9.91428 -9.91171 -9.91109 -9.91016 -9.90186 -9.90160 -9.90111 -9.90015 -9.89928 -9.89918 -9.89912 -9.89842 -9.88973 -0.92095 -0.86019 -0.81037 -0.79524 -0.76496 -0.74238 -0.71845 -0.70031 -0.67292 -0.66340 -0.63419 -0.58811 -0.57194 -0.55345 -0.54636 -0.52550 -0.51780 -0.50120 -0.48639 -0.47467 -0.46173 -0.43881 -0.43522 -0.42295 -0.40755 -0.40695 -0.39068 -0.38886 -0.37307 -0.36487 -0.36142 -0.35474 -0.35066 -0.34111 -0.32740 -0.31566 -0.30749 -0.30005 -0.29498 -0.28567 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-0.08674 -0.03771 0.00284 0.21642 0.03053 -0.01367 -0.08141 -0.58621 0.20845 -0.14444 -0.44077 -0.27598 0.04450 0.43163 0.25948 0.10758 -0.01223 -0.01099 -0.01675 0.01769 0.00724 -0.01209 -0.01224 0.00324 -0.00570 0.01998 0.02179 -0.01434 0.02077 -0.02710 -0.02913 -0.00630 -0.04100 -0.04508 -0.01121 0.04448 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15987 0.83017 0.89219 0.80544 0.87448 1.06157 0.93334 -0.00878 0.29328 0.31041 1.15987 0.83023 0.89401 0.77970 0.82726 1.03772 1.01450 -0.01587 0.29682 0.32467 1.15906 0.83140 0.82142 0.72062 0.94853 1.12567 1.08229 0.16545 0.42173 0.34595 1.15904 0.83142 0.82117 0.71583 1.01830 1.03561 1.10647 0.24658 0.29232 0.40040 1.17435 0.81375 0.74957 0.49845 0.90440 0.91639 0.77695 -0.15937 -0.07745 0.20338 1.17435 0.81375 0.74879 0.50844 0.90626 0.91611 0.77498 -0.17287 -0.07645 0.21610 1.17433 0.81378 0.74789 0.47395 0.90159 0.91160 0.78561 -0.06629 -0.10055 0.21445 1.17434 0.81376 0.75255 0.45551 0.91214 0.92598 0.77141 -0.39962 -0.06177 0.19542 1.17434 0.81377 0.75250 0.45413 0.90938 0.92808 0.77405 -0.38176 -0.07130 0.19138 1.17434 0.81387 0.74792 0.60710 0.93236 0.92253 0.76685 0.22221 0.34715 0.25764 1.17438 0.81393 0.75477 0.55551 0.96083 0.90709 0.74629 0.20084 0.00269 0.23948 1.17436 0.81398 0.75168 0.54937 0.94587 0.90930 0.76055 0.17470 0.03963 0.24830 1.17437 0.81398 0.75210 0.56036 0.93497 0.91348 0.76534 0.20232 0.09598 0.25036 1.17438 0.81398 0.75287 0.55702 0.93126 0.91935 0.76206 0.18666 0.10412 0.25079 1.17436 0.81396 0.75996 0.53060 0.89696 0.88536 0.81491 0.09448 0.20829 0.20268 1.17441 0.81411 0.75251 0.53913 0.90854 0.93588 0.76063 0.02219 0.10900 0.24962 1.17441 0.81412 0.75399 0.53436 0.91012 0.93801 0.75611 -0.00588 0.13438 0.24816 1.17441 0.81413 0.75345 0.53669 0.91040 0.93714 0.75951 -0.00062 0.12094 0.24341 1.17440 0.81414 0.75317 0.53675 0.91470 0.93452 0.75909 0.03366 0.08892 0.24308 1.17449 0.81457 0.79576 0.14778 0.87185 0.82795 0.81484 0.00910 0.13789 0.14565 0.51580 0.24184 0.51026 0.20880 0.51756 0.25404 0.51683 0.24131 0.51672 0.24070 0.51432 0.26259 0.51673 0.26145 0.51631 0.25806 0.51647 0.25738 0.51623 0.25551 0.48631 0.17792 0.49353 0.19652 0.49357 0.20100 0.47468 0.15847 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 N 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 -0.151974 -0.148920 -0.622111 -0.627153 0.199587 0.190528 0.143643 0.460271 0.455436 -0.791953 -0.355807 -0.367751 -0.463278 -0.452470 -0.381569 -0.266011 -0.257792 -0.249465 -0.252417 0.260117 0.242362 0.280939 0.228402 0.241857 0.242577 0.223094 0.221824 0.225634 0.226144 0.228251 0.335769 0.309956 0.305433 0.366849 0.00000 -1.48884746e+00 5.62970748e-01 -5.03809490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7843 1.4309 -1.2806 4.2436 -68.0132 -101.1320 -122.4794 -9.3665 4.2019 -6.6022 29.1950 -3.9238 -25.2712 -9.3665 4.2019 -6.6022 -222.7051 14.5170 13.0927 2.4869 47.1770 -33.5352 -8.4386 9.8583 -2.9553 19.3319 -3128.0169 -2937.4271 -262.2148 137.9596 115.1266 311.6317 124.8057 -5.7098 224.0661 -1275.7388 -965.5167 -647.7327 -67.9875 27.8409 134.2022 0 -835.9930856 8.606E-9 4.283E-5 21.705755,-2.9172355,-18.7885195,-6.9637734,3.1240273,-4.9086066 C01 [X(C16H14N4)] -1.4888475 0.5629707 -0.5038095 @ 0.000071927 0.000107425 -0.000048490 -0.000156704 -0.000070875 -0.000006785 0.000101842 0.000019495 -0.000007748 0.000039933 -0.000059049 0.000135668 -0.000021914 -0.000003205 0.000007369 -0.000010463 -0.000000049 -0.000004110 0.000044247 0.000028448 0.000005250 0.000011598 -0.000009049 -0.000002449 0.000016401 0.000003398 -0.000008074 -0.000015684 0.000003485 0.000006252 0.000006251 0.000001590 -0.000000383 0.000008468 -0.000009514 0.000003444 -0.000000786 0.000006845 0.000002896 -0.000004789 -0.000005683 -0.000000046 -0.000090374 -0.000054727 -0.000002928 0.000007898 -0.000009050 0.000000034 -0.000000621 0.000005900 -0.000005213 0.000002163 -0.000006630 0.000002076 -0.000006055 0.000010557 -0.000000115 -0.000049296 0.000021513 0.000017594 -0.000002180 -0.000002539 -0.000004618 0.000006285 0.000003046 0.000003038 0.000004587 0.000001312 0.000005823 -0.000002287 -0.000001185 0.000002129 -0.000003499 -0.000002549 0.000001584 0.000003740 0.000013593 -0.000008546 0.000005876 0.000001207 0.000001581 0.000001696 0.000001322 0.000000151 -0.000000857 -0.000000417 0.000005519 -0.000004923 -0.000001466 -0.000003175 -0.000034903 0.000080875 -0.000107433 0.000056236 -0.000107339 0.000109247 0.000132015 -0.000008859 -0.000065661 -0.000115828 0.000042178 -0.000033882 248.19799999999987 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,10,15,8,9,5,6,7,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5s6;s5;s6;s8s9;s5;s6;s8;s9;s1s7;s11;s12;s13s16;s14s17;s2s3s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249136 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19799999999987 0 1 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,10,15,8,9,5,6,7,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5s6;s5;s6;s8s9;s5;s6;s8;s9;s1s7;s11;s12;s13s16;s14s17;s2s3s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6297.inp" -scrdir="/scratch/" chk=000249136-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 000249136 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 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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| 0.000156 0.000047 0.059344 0.015900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.112991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1369.1827795537 228 536 228 69 69 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 34 34 34 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 0 248.19799999999987 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,10,15,8,9,5,6,7,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5s6;s5;s6;s8s9;s5;s6;s8;s9;s1s7;s11;s12;s13s16;s14s17;s2s3s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416249 0.000000 3.559691 2.333813 0.000000 2.627015 2.407979 2.375958 0.000000 3.069239 4.448105 6.567271 5.112443 0.000000 3.711010 4.745259 7.068475 6.226873 2.496140 0.000000 2.480000 3.702569 5.995861 4.953549 1.445551 1.447533 0.000000 4.511923 5.890962 8.022752 6.484167 1.460503 2.874823 2.511777 0.000000 4.968667 6.117394 8.434926 7.389658 2.882659 1.459349 2.516748 2.466218 0.000000 5.260399 6.565027 8.818709 7.470279 2.489306 2.483746 2.881917 1.413751 1.413104 0.000000 2.940916 4.252738 6.048925 4.363758 1.442355 3.841877 2.540933 2.476564 4.321767 3.777048 0.000000 4.172896 4.856024 7.095558 6.665619 3.842684 1.443959 2.543249 4.315758 2.473578 3.772332 5.080980 0.000000 5.466976 6.858760 8.821458 7.065283 2.510432 4.316447 3.827019 1.441624 3.779630 2.475640 2.834176 5.757006 0.000000 6.208156 7.242413 9.558375 8.663876 4.324251 2.511020 3.831840 3.781319 1.441594 2.477419 5.762990 2.830799 4.952434 0.000000 1.324701 2.290086 4.617986 3.942852 2.564305 2.491355 1.468141 3.882449 3.837097 4.348235 3.042586 2.916349 5.073943 5.001647 0.000000 4.250516 5.503422 7.074239 5.201731 2.475829 4.970541 3.812283 2.840611 5.142034 4.253804 1.393802 6.306136 2.439498 6.545168 4.436147 0.000000 5.561683 6.191050 8.378708 8.023047 4.974723 2.479548 3.816297 5.140235 2.840562 4.253296 6.308451 1.393414 6.542939 2.438720 4.309150 7.447469 0.000000 5.373757 6.709344 8.423911 6.533693 2.886398 5.173687 4.331503 2.465881 4.931340 3.749417 2.460898 6.602629 1.389565 6.209814 5.301963 1.435007 7.558184 0.000000 6.460462 7.283676 9.544529 8.946111 5.180351 2.889378 4.336591 4.931845 2.466164 3.750505 6.607295 2.459288 6.209167 1.389206 5.197525 7.559669 1.434962 7.396095 0.000000 2.272830 1.348309 1.383933 1.378604 5.238731 5.903597 4.748421 6.685481 7.215113 7.516969 4.730118 6.104838 7.474153 8.401028 3.457859 5.791642 7.443259 7.108787 8.508557 0.000000 6.342639 7.658715 9.902204 8.488847 3.481814 3.477423 3.979390 2.172474 2.171960 1.097477 4.647340 4.643650 2.691242 2.694536 5.445573 4.878945 4.880072 4.076728 4.079601 8.590300 0.000000 2.183577 3.351536 5.000794 3.383578 2.179024 4.192579 2.757433 3.462534 4.967689 4.658483 1.091740 5.226041 3.925907 6.393226 2.684901 2.162689 6.554391 3.453070 7.067194 3.711362 5.606057 0.000000 3.718215 4.122909 6.255504 6.102235 4.226137 2.203321 2.794050 4.989745 3.474241 4.674086 5.262315 1.093154 6.416565 3.922854 2.578075 6.588595 2.139740 7.095854 3.437711 5.386559 5.618782 5.178609 0.000000 6.508983 7.905283 9.901991 8.136260 3.493542 4.931096 4.694899 2.185965 4.095480 2.684874 3.930828 6.334146 1.096764 5.031057 6.028904 3.442742 6.933989 2.164629 6.378428 8.550279 2.432548 5.022553 7.108441 0.000000 7.134915 8.236031 10.555113 9.540991 4.939560 3.493288 4.699440 4.098740 2.185520 2.687642 6.341103 3.927379 5.032258 1.096708 5.969501 6.936957 3.441978 6.380041 2.164084 9.361207 2.437433 7.089330 5.019404 4.869391 0.000000 2.074293 2.410562 4.663439 4.533305 3.496807 2.700283 2.205801 4.692207 4.139461 4.920237 4.080570 2.585060 5.968659 5.079538 1.101123 5.467609 3.902999 6.293674 4.998169 3.740161 5.995727 3.694206 1.942573 6.866761 6.121253 0.000000 4.645491 5.743992 6.998010 5.073683 3.464990 5.949743 4.696695 3.936612 6.214801 5.349496 2.158411 7.231384 3.426716 7.627354 5.082083 1.096214 8.428256 2.192060 8.611421 5.803653 5.955175 2.490515 7.412106 4.343341 8.032139 6.107133 0.000000 6.139389 6.561012 8.614998 8.513078 5.951930 3.467596 4.698607 6.212144 3.936264 5.348829 7.231381 2.157607 7.624592 3.426504 4.940124 8.426690 1.095794 8.609013 2.192880 7.813685 5.956768 7.373821 2.453820 8.029142 4.343535 4.343488 9.375345 0.000000 6.366239 7.669561 9.255585 7.289438 3.981934 6.243003 5.427142 3.462550 5.903832 4.636842 3.446822 7.678213 2.163478 7.114151 6.372016 2.197731 8.595465 1.095670 8.354187 7.967325 4.777097 4.350500 8.189409 2.505419 7.172129 7.370908 2.520244 9.657567 0.000000 7.526576 8.299561 10.530705 9.998706 6.250001 3.984631 5.431932 5.905482 3.463135 4.639165 7.683118 3.444817 7.114788 2.164055 6.262256 8.597431 2.196702 8.355179 1.095391 9.533217 4.781941 8.160802 4.328580 7.172159 2.506381 5.996909 9.660201 2.520503 9.275243 0.000000 3.855933 2.468386 1.017889 3.275244 6.877832 7.088969 6.143403 8.331134 8.504488 9.016675 6.505791 6.948999 9.232711 9.541303 4.696709 7.619529 8.169245 8.936338 9.406910 2.047854 10.112044 5.485750 6.031948 10.300119 10.573233 4.505665 7.623043 8.305320 9.816623 10.351630 0.000000 4.370771 3.250960 1.016283 2.625942 7.330530 7.929121 6.835497 8.771531 9.274742 9.613564 6.724052 7.970309 9.498914 10.410001 5.500294 7.654117 9.244726 9.021965 10.407500 2.104578 10.685306 5.672246 7.129469 10.580692 11.396080 5.604875 7.482799 9.466758 9.797701 11.390414 1.756461 0.000000 3.616262 3.322135 2.633825 1.015637 5.943192 7.210107 5.907897 7.274217 8.334572 8.333899 5.044053 7.679493 7.721098 9.631112 4.938600 5.691848 9.036619 7.048294 9.946671 2.111506 9.324967 4.071345 7.114666 8.786469 10.483994 5.527911 5.381664 9.523829 7.697672 11.001606 3.634705 2.527379 0.000000 2.192385 2.556591 3.265707 1.023207 4.236130 5.539914 4.229556 5.556690 6.599513 6.579312 3.479421 6.140376 6.099451 7.911001 3.448806 4.308775 7.496985 5.591784 8.303881 2.024179 7.570143 2.595941 5.720151 7.158950 8.736193 4.235513 4.274609 8.087645 6.365614 9.369953 4.063551 3.625568 1.775539 0.000000 C16H14N4 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 0 248.19799999999987 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,10,15,8,9,5,6,7,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5s6;s5;s6;s8s9;s5;s6;s8;s9;s1s7;s11;s12;s13s16;s14s17;s2s3s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4493215 0.2300120 0.1542207 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= 11026 NPrTT= 57078 LenC2= 9621 LenP2D= 31198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.00D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -835.730877922478 -835.825899974608 -0.095022052131 -835.918470544406 -0.092570569797 -835.315790592577 0.602679951829 -835.911382955758 -0.595592363181 -835.989520284671 -0.078137328913 -835.992330641676 -0.002810357005 -835.992774425082 -0.000443783406 -835.992887192696 -0.000112767614 -835.992902904784 -0.000015712088 -835.993086525943 -0.000183621159 -835.993086178452 0.000000347491 -835.993086768820 -0.000000590368 -835.993086952482 -0.000000183662 -835.993087024353 -0.000000071871 -835.993087025969 -0.000000001616 -835.993087026241 -0.000000000272 -835.993087026281 -0.000000000040 -835.993087026292 -0.000000000011 -835.993087026 19 8.318389666594e+02 -4.683520983231e+03 1.646506149991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789186. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.31D+03 4.13D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 5.18D+02 3.56D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 3.07D+00 1.58D-01. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.59D-03 2.60D-03. 79 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.15D-07 3.40D-05. 13 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.31D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 5.47D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 502 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.035 12.001 297.670 -3.769 6.041 86.755 934.654 13.416 659.329 -16.230 20.781 139.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2663S Sun Feb 4 01:40:32 2018 -14.02411 -14.01806 -14.01046 -13.98749 -10.00840 -9.91595 -9.91457 -9.91429 -9.91170 -9.91110 -9.91017 -9.90186 -9.90161 -9.90112 -9.90015 -9.89928 -9.89919 -9.89913 -9.89842 -9.88973 -0.92095 -0.86019 -0.81037 -0.79524 -0.76496 -0.74238 -0.71845 -0.70031 -0.67292 -0.66340 -0.63419 -0.58811 -0.57194 -0.55345 -0.54636 -0.52550 -0.51779 -0.50120 -0.48639 -0.47468 -0.46173 -0.43881 -0.43522 -0.42295 -0.40756 -0.40696 -0.39069 -0.38886 -0.37306 -0.36487 -0.36142 -0.35474 -0.35066 -0.34111 -0.32740 -0.31566 -0.30749 -0.30005 -0.29498 -0.28567 -0.27007 -0.26376 -0.25671 -0.23395 -0.22286 -0.21419 -0.18999 -0.17595 -0.15746 -0.09200 -0.04287 -0.03688 -0.02431 0.01758 0.02438 0.03889 0.04192 0.07525 0.09628 0.10351 0.10555 0.11326 0.11634 0.11844 0.13065 0.13858 0.14063 0.14472 0.14634 0.15865 0.17377 0.17620 0.18971 0.20553 0.20912 0.20972 0.21494 0.23096 0.23231 0.23519 0.25005 0.25590 0.26162 0.26441 0.27107 0.27655 0.28962 0.29269 0.29677 0.30147 0.31375 0.31791 0.32113 0.32650 0.33188 0.34740 0.34985 0.35660 0.36379 0.36966 0.37222 0.37578 0.37742 0.38143 0.38519 0.38863 0.39185 0.39996 0.40081 0.41220 0.41760 0.42069 0.42404 0.42895 0.43483 0.44303 0.44753 0.45631 0.46607 0.46936 0.47278 0.48033 0.48976 0.49124 0.49848 0.50319 0.51032 0.52975 0.54064 0.55626 0.56015 0.56654 0.57500 0.58977 0.59424 0.60737 0.62036 0.63584 0.63866 0.65330 0.65988 0.66882 0.67587 0.69463 0.70743 0.72372 0.75570 0.76988 0.79839 0.81144 0.83776 0.85068 0.85306 0.88527 0.89693 0.90865 0.92467 0.93565 0.95389 0.97224 0.98525 0.99475 1.00101 1.00402 1.02076 1.02683 1.03334 1.05616 1.10844 1.11929 1.14655 1.15684 1.16502 1.17767 1.20675 1.23344 1.24024 1.27151 1.29019 1.30070 1.33620 1.36473 1.38745 1.40383 1.43874 1.45433 1.48418 1.55790 22.26642 22.36351 22.45618 22.51455 22.57137 22.58165 22.61192 22.63559 22.66458 22.67916 22.70821 22.73136 22.76965 22.78781 22.79885 22.81897 31.41812 31.47262 31.51626 31.55729 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 N 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 -0.151996 -0.148939 -0.622108 -0.627307 0.199599 0.190492 0.143748 0.460169 0.455295 -0.791857 -0.355800 -0.367765 -0.463237 -0.452415 -0.381598 -0.265986 -0.257813 -0.249458 -0.252416 0.260240 0.242351 0.280915 0.228414 0.241849 0.242577 0.223123 0.221830 0.225657 0.226156 0.228256 0.335775 0.309951 0.305437 0.366859 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 N N N N C C C C C C C C C C C C C C C C -0.151996 -0.148939 0.023618 0.044989 0.199599 0.190492 0.143748 0.460169 0.455295 -0.549506 -0.074885 -0.139350 -0.221388 -0.209838 -0.158474 -0.044156 -0.032157 -0.023301 -0.024160 0.260240 0.00000 1.60272453e+00 1.43744309e-01 4.45280073e-01 3.95034807e+02 1.20007838e+01 2.97669780e+02 -3.76946950e+00 6.04096268e+00 8.67549720e+01 -5.5040 -0.0006 -0.0006 -0.0004 3.4362 7.9443 33.5038 45.2168 59.7584 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 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 33.4996 45.2005 59.7527 84.0049 109.0524 140.1110 155.4036 206.1434 215.0135 234.6230 244.2271 281.2450 299.2733 344.7378 384.9541 388.6019 416.3135 418.7804 425.1388 451.7399 473.8710 504.3463 526.5492 542.3727 565.4075 599.8451 614.8558 623.4397 637.4094 642.6045 664.0688 707.1401 714.8976 747.6643 756.7328 770.2300 813.5057 842.6585 857.8099 869.4547 873.3669 906.2188 929.6240 939.7466 944.9255 963.6868 975.2596 988.3593 994.6084 1009.0341 1026.8771 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