Gaussian 09 GINC-KIMIK2023 CBGUSER 000053238 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:8,16,14,15,12,13,6,7,9,10,3,4,11,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:32NNCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s3;;s4;s4;s3;s5s6;s5s7;s5;s11;s11;s12;s13;s14s15;s3;s6;s7;s8;s8;s8;s9;s10;s1;s12;s13;s14;s15;s2;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18066.inp" -scrdir="/scratch/" chk=000053238.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 000053238 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 2 3 25 30 31 4 8 17 6 7 9 10 11 9 18 10 19 20 21 22 23 24 12 13 14 26 15 27 16 28 16 29 32 1.4222 1.4745 1.0195 1.0197 1.0191 1.4914 1.5396 1.1001 1.3949 1.3949 1.3951 1.395 1.4467 1.3949 1.0867 1.395 1.0867 1.096 1.096 1.0959 1.0875 1.0875 1.3947 1.395 1.3949 1.0875 1.3948 1.0875 1.395 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 30 1 1 1 4 4 8 3 3 6 9 9 10 4 4 9 4 4 10 3 3 3 20 20 21 5 5 6 5 5 7 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 3 25 25 30 31 31 4 8 17 8 17 17 6 7 7 10 11 11 9 18 18 10 19 19 20 21 22 21 22 22 6 23 23 7 24 24 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 15 32 32 107.6132 109.3257 109.7629 109.6272 108.8877 105.8438 112.3517 108.7642 108.0858 112.5881 109.2804 105.452 120.0014 119.9998 119.9988 119.9704 120.012 120.0176 119.9932 120.9429 119.0639 120.0024 121.1825 118.8147 110.694 110.7885 112.1879 107.6808 107.6405 107.6648 120.0238 120.921 119.0552 120.0114 120.9289 119.0597 120.0259 119.9736 120.0005 119.9997 120.9501 119.0502 120.0032 120.9518 119.045 120.0036 120.0113 119.985 120.0005 120.0101 119.9894 119.9924 120.0084 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 25 25 2 2 2 25 25 25 1 1 8 8 17 17 1 1 1 4 4 4 17 17 17 3 3 7 7 3 3 6 6 10 10 11 11 9 9 11 11 9 9 10 10 4 4 18 18 4 4 19 19 5 5 13 13 5 5 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 29 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 30 31 30 31 4 8 17 4 8 17 6 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7394 LenP2D= 24570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.88D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00245 0.00705 0.00729 0.00967 0.01622 0.01744 0.01942 0.02044 0.02142 0.02148 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02160 0.02168 0.02169 0.02226 0.02292 0.02759 0.04867 0.05356 0.05483 0.05579 0.06296 0.11691 0.14595 0.15288 0.15836 0.15950 0.15991 0.15995 0.15999 0.16000 0.16002 0.16049 0.16071 0.16085 0.16204 0.16292 0.17304 0.18863 0.21836 0.21997 0.22003 0.22532 0.22916 0.23593 0.24217 0.24677 0.24952 0.27350 0.29618 0.32645 0.33404 0.34118 0.34143 0.34215 0.35030 0.35101 0.35104 0.35162 0.35206 0.35222 0.35264 0.35272 0.35287 0.35762 0.39001 0.40906 0.41661 0.42161 0.42240 0.42582 0.43050 0.44596 0.45454 0.45753 0.46295 0.46461 0.46479 0.46481 0.46715 0.46858 0.50980 RFO step: Lambda=-3.06153062D-08. 1 2 0.00031146 0.00000005 0.00000014 0.00000013 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 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 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 2.70838 2.80852 1.94158 1.95484 1.93821 2.89315 2.92666 2.11889 2.67554 2.67779 2.68711 2.68914 2.81880 2.66540 2.07461 2.66255 2.07129 2.08444 2.09248 2.08672 2.07126 2.07143 2.68893 2.68886 2.66669 2.07117 2.66679 2.07121 2.67286 2.07106 2.67271 2.07102 2.07045 2.03640 1.91666 1.96403 1.99271 1.93256 1.95020 1.93605 1.89045 1.93809 1.93785 1.87654 1.88458 2.10920 2.10837 2.06500 2.05343 2.11387 2.11587 2.11131 2.08576 2.08606 2.10820 2.06459 2.11040 1.92977 1.93821 1.92044 1.88830 1.89047 1.89548 2.11249 2.08561 2.08444 2.11588 2.08353 2.08330 2.11121 2.11263 2.05934 2.11277 2.08504 2.08491 2.11255 2.08588 2.08432 2.09950 2.08908 2.09455 2.09973 2.08893 2.09448 2.08248 2.10029 2.10041 0.68416 -1.53504 -1.57706 2.48691 1.20402 -2.94823 -0.88165 -2.84067 -0.70974 1.35684 -2.54003 0.63978 1.64011 -1.46326 -0.41786 2.76195 -3.11681 1.07000 -1.02923 -0.98698 -3.08336 1.10060 1.06610 -1.03028 -3.12950 -3.09259 0.06075 0.01171 -3.11813 3.09494 -0.04645 -0.00938 3.13241 -0.00255 3.10001 -3.14030 -0.03774 0.00487 3.11340 -3.14057 -0.03203 -0.58476 2.55806 2.56082 -0.57955 -0.00583 -3.10842 3.12401 0.02142 0.00114 -3.10740 -3.14066 0.03399 -3.14113 -0.03263 -0.00073 3.10778 3.13907 -0.03457 -0.00134 3.10822 0.00190 3.13239 -3.10661 0.02388 0.00225 3.13310 -3.10734 0.02352 -0.00099 3.14046 -3.13144 0.01001 -0.00106 3.14068 -3.13187 0.00986 0.00001 -0.00008 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00016 -0.00013 -0.00002 0.00000 -0.00002 0.00008 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00020 0.00018 -0.00025 -0.00018 -0.00012 -0.00001 0.00001 0.00007 -0.00006 -0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00010 0.00012 0.00005 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00006 0.00008 -0.00002 -0.00007 0.00009 -0.00002 -0.00001 0.00003 -0.00002 -0.00006 0.00008 -0.00002 -0.00007 0.00009 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00002 -0.00030 0.00022 -0.00040 0.00011 0.00003 -0.00005 0.00001 -0.00005 -0.00013 -0.00008 -0.00008 -0.00002 -0.00005 0.00002 -0.00001 0.00006 0.00012 0.00010 0.00010 0.00008 0.00005 0.00005 0.00003 0.00000 0.00001 0.00004 0.00007 -0.00002 0.00001 -0.00007 -0.00001 -0.00001 0.00006 -0.00003 -0.00008 -0.00002 -0.00007 0.00001 -0.00005 -0.00001 -0.00007 0.00002 0.00008 0.00003 0.00009 0.00004 0.00009 0.00001 0.00007 0.00001 0.00008 -0.00005 0.00001 0.00004 0.00000 -0.00002 -0.00006 -0.00004 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00008 -0.00018 -0.00004 -0.00003 0.00000 0.00004 0.00002 0.00002 -0.00005 0.00002 -0.00004 0.00002 -0.00003 0.00003 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 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0.00024 0.00032 -0.00023 -0.00019 -0.00019 -0.00015 -0.00004 0.00000 0.00015 0.00013 0.00010 0.00011 0.00009 0.00007 -0.00004 -0.00006 -0.00009 0.00006 0.00003 0.00001 -0.00002 -0.00007 -0.00023 -0.00003 -0.00019 -0.00008 -0.00010 0.00000 -0.00003 0.00006 0.00007 -0.00001 0.00000 -0.00032 -0.00023 -0.00025 -0.00015 0.00004 0.00007 0.00007 0.00010 -0.00001 -0.00002 0.00016 0.00015 0.00005 0.00000 -0.00004 -0.00009 -0.00007 -0.00006 0.00003 0.00004 0.00002 -0.00001 0.00007 0.00004 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00003 0.00002 -0.00004 0.00002 2.70845 2.80820 1.94152 1.95481 1.93819 2.89326 2.92671 2.11888 2.67548 2.67783 2.68708 2.68919 2.81879 2.66543 2.07460 2.66249 2.07128 2.08442 2.09247 2.08673 2.07126 2.07144 2.68895 2.68885 2.66667 2.07116 2.66678 2.07122 2.67286 2.07105 2.67271 2.07101 2.07045 2.03647 1.91668 1.96437 1.99254 1.93237 1.95007 1.93609 1.89049 1.93825 1.93769 1.87650 1.88455 2.10920 2.10827 2.06510 2.05350 2.11391 2.11577 2.11125 2.08579 2.08608 2.10815 2.06445 2.11058 1.92975 1.93822 1.92044 1.88832 1.89044 1.89549 2.11246 2.08559 2.08448 2.11585 2.08344 2.08343 2.11118 2.11261 2.05939 2.11274 2.08500 2.08497 2.11252 2.08584 2.08439 2.09948 2.08914 2.09451 2.09971 2.08898 2.09444 2.08253 2.10028 2.10038 0.68392 -1.53481 -1.57787 2.48659 1.20400 -2.94841 -0.88175 -2.84028 -0.70950 1.35716 -2.54026 0.63960 1.63992 -1.46341 -0.41790 2.76195 -3.11666 1.07013 -1.02912 -0.98686 -3.08327 1.10067 1.06606 -1.03034 -3.12959 -3.09254 0.06078 0.01172 -3.11815 3.09487 -0.04668 -0.00941 3.13222 -0.00262 3.09991 -3.14030 -0.03777 0.00493 3.11348 -3.14058 -0.03203 -0.58508 2.55784 2.56057 -0.57970 -0.00579 -3.10835 3.12408 0.02152 0.00113 -3.10742 -3.14050 0.03413 -3.14108 -0.03263 -0.00077 3.10768 3.13900 -0.03462 -0.00131 3.10825 0.00192 3.13238 -3.10654 0.02392 0.00226 3.13312 -3.10733 0.02352 -0.00097 3.14042 -3.13140 0.01000 -0.00109 3.14070 -3.13192 0.00988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000009 0.001175 0.000311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.439430e-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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 2 3 25 30 31 4 8 17 6 7 9 10 11 9 18 10 19 20 21 22 23 24 12 13 14 26 15 27 16 28 16 29 32 1.4332 1.4862 1.0274 1.0345 1.0257 1.531 1.5487 1.1213 1.4158 1.417 1.422 1.423 1.4916 1.4105 1.0978 1.409 1.0961 1.103 1.1073 1.1042 1.0961 1.0962 1.4229 1.4229 1.4112 1.096 1.4112 1.096 1.4144 1.096 1.4143 1.0959 1.0956 -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 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 2 2 3 1 1 30 1 1 1 4 4 8 3 3 6 9 9 10 4 4 9 4 4 10 3 3 3 20 20 21 5 5 6 5 5 7 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 3 25 25 30 31 31 4 8 17 8 17 17 6 7 7 10 11 11 9 18 18 10 19 19 20 21 22 21 22 22 6 23 23 7 24 24 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 15 32 32 116.677 109.8166 112.5305 114.1738 110.7277 111.7381 110.9275 108.315 111.0446 111.0309 107.5179 107.9784 120.8483 120.801 118.3157 117.6531 121.1161 121.2305 120.9691 119.5051 119.5224 120.7909 118.2921 120.917 110.5675 111.0512 110.0333 108.1917 108.3158 108.603 121.0366 119.4966 119.4293 121.2312 119.3776 119.3644 120.9635 121.045 117.9915 121.053 119.4638 119.4563 121.0399 119.5121 119.4228 120.2924 119.6957 120.0089 120.3057 119.6867 120.0048 119.3173 120.3379 120.3447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 25 25 2 2 2 25 25 25 1 1 8 8 17 17 1 1 1 4 4 4 17 17 17 3 3 7 7 3 3 6 6 10 10 11 11 9 9 11 11 9 9 10 10 4 4 18 18 4 4 19 19 5 5 13 13 5 5 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 30 31 30 31 4 8 17 4 8 17 6 7 6 7 6 7 20 21 22 20 21 22 20 21 22 9 18 9 18 10 19 10 19 6 23 6 23 7 24 7 24 12 13 12 13 5 23 5 23 5 24 5 24 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 32 15 32 14 32 14 39.1997 -87.9515 -90.3591 142.4897 68.9853 -168.9214 -50.5151 -162.7585 -40.6652 77.7412 -145.5329 36.657 93.9713 -83.8388 -23.9415 158.2483 -178.5798 61.3064 -58.9704 -56.5497 -176.6636 63.0597 61.0832 -59.0307 -179.3074 -177.1925 3.4808 0.6708 -178.6559 177.3269 -2.6615 -0.5375 179.4741 -0.146 177.6175 -179.9259 -2.1624 0.2789 178.3849 -179.9414 -1.8354 -33.5041 146.5661 146.7239 -33.2059 -0.3342 -178.0991 178.9925 1.2275 0.0653 -178.0409 -179.9466 1.9472 -179.9738 -1.8694 -0.0419 178.0625 179.8553 -1.9805 -0.0766 178.0877 0.109 179.4726 -177.9956 1.3681 0.1287 179.5133 -178.0372 1.3474 -0.0569 179.9349 -179.4186 0.5733 -0.0605 179.9476 -179.4432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:8,16,14,15,12,13,6,7,9,10,3,4,11,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:32NNCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s3;;s4;s4;s3;s5s6;s5s7;s5;s11;s11;s12;s13;s14s15;s3;s6;s7;s8;s8;s8;s9;s10;s1;s12;s13;s14;s15;s2;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.422194 0.000000 1.474526 2.337939 0.000000 2.463934 2.835425 1.491367 0.000000 5.031074 4.980830 4.281613 2.790246 0.000000 3.527163 3.465420 2.500104 1.394948 2.416465 0.000000 3.052897 3.528990 2.500063 1.394923 2.416354 2.416085 0.000000 2.450542 3.694715 1.539612 2.521604 5.075693 3.584505 3.093282 0.000000 4.696662 4.515719 3.781808 2.415969 1.395090 1.394869 2.789675 4.748423 0.000000 4.351882 4.564687 3.781955 2.416158 1.395023 2.789914 1.394982 4.389713 2.415948 0.000000 6.435562 6.295243 5.728353 4.236986 1.446741 3.739980 3.739985 6.477301 2.461381 2.461393 0.000000 7.418983 7.441297 6.538946 5.080793 2.461238 4.569477 4.568437 7.050199 3.316962 3.315611 1.394723 0.000000 7.015905 6.639465 6.537711 5.079433 2.460804 4.567812 4.567796 7.464971 3.315637 3.315494 1.394972 2.415953 0.000000 8.744966 8.693113 7.913931 6.444089 3.739677 5.886489 5.884889 8.439567 4.569618 4.567582 2.415900 1.394921 2.789675 0.000000 8.405649 8.017375 7.912845 6.442959 3.739368 5.885103 5.884383 8.788976 4.568567 4.567517 2.416069 2.789821 1.394818 2.416037 0.000000 9.180588 8.945641 8.518196 7.026829 4.236585 6.444285 6.442923 9.219478 5.081026 5.079239 2.789845 2.416171 2.415994 1.394982 1.394924 0.000000 2.095625 2.558066 1.100115 2.125535 4.759543 2.557960 3.399780 2.117356 3.950751 4.541466 6.179477 6.968960 6.978145 8.334051 8.341639 8.942378 0.000000 3.773693 3.588129 2.723270 2.164666 3.394813 1.086726 3.407162 3.831526 2.144616 3.876534 4.604330 5.369699 5.367714 6.639310 6.637584 7.189789 2.313740 0.000000 2.946426 3.698023 2.727364 2.167106 3.392943 3.408672 1.086673 2.975701 3.876176 2.141981 4.601798 5.366266 5.364140 6.634433 6.632726 7.184419 3.787200 4.318140 0.000000 3.410160 4.507315 2.182698 2.752851 4.978266 3.522429 3.368847 1.095988 4.583322 4.466664 6.311630 6.695691 7.434141 8.078235 8.700081 8.982726 2.480347 3.712402 3.454119 0.000000 2.712753 3.982904 2.183905 3.465786 6.124061 4.446911 4.122157 1.096008 5.702410 5.453183 7.540136 8.129016 8.496506 9.520820 9.836401 10.294912 2.423781 4.501079 3.915596 1.769767 0.000000 2.730460 4.069617 2.201314 2.852466 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2.450754 1.414416 1.414338 0.000000 2.159365 2.728250 1.121269 2.152812 4.868427 2.641289 3.430994 2.174346 4.041214 4.594299 6.333568 7.051733 7.270980 8.451018 8.635203 9.165448 0.000000 4.068505 4.412819 2.765795 2.177358 3.454207 1.097837 3.429596 3.543527 2.172723 3.907818 4.708968 5.091914 5.892594 6.463662 7.112480 7.364768 2.403240 0.000000 2.579820 3.201843 2.743392 2.163713 3.463687 3.419525 1.096078 3.356756 3.910059 2.184834 4.722989 5.906240 5.108540 7.128205 6.481607 7.382342 3.765134 4.327061 0.000000 3.427267 4.644849 2.194431 2.767698 5.016154 3.220881 3.699609 1.103038 4.352518 4.717187 6.383685 6.872923 7.470874 8.254936 8.759056 9.112932 2.519489 3.184597 3.980950 0.000000 2.735588 4.027605 2.203776 3.505406 6.207474 4.361827 4.323924 1.107295 5.647716 5.617046 7.659356 8.347027 8.583349 9.740747 9.943840 10.472405 2.515334 4.306825 4.210831 1.790369 0.000000 2.699861 4.103666 2.188511 2.812058 5.096164 3.882853 3.122814 1.104242 4.892006 4.311992 6.469446 7.236348 7.292466 8.576429 8.623225 9.203862 3.097317 4.256735 2.908831 1.789296 1.795987 0.000000 5.838568 6.021331 4.732864 3.445445 2.181307 2.170251 3.909598 5.461820 1.096062 3.431787 2.751817 2.774747 4.055520 4.064854 5.028341 5.040062 4.719030 2.490077 5.005476 5.034969 6.428481 5.815441 0.000000 4.934682 5.227620 4.730384 3.443498 2.181055 3.905952 2.168270 5.340222 3.431072 1.096155 2.753080 4.058438 2.774486 5.031448 4.065504 5.042160 5.554743 5.003744 2.509885 5.566275 6.365805 4.904124 4.344162 0.000000 1.027441 2.026855 2.105859 3.380358 6.108759 4.595217 3.828051 2.558551 5.816590 5.228597 7.567996 8.574758 8.177613 9.928778 9.587508 10.390408 2.604609 4.799724 3.371664 3.615952 2.411213 2.795694 6.741971 5.826910 0.000000 7.518755 7.862472 6.449009 5.046214 2.748956 4.061927 5.024955 6.863275 2.771732 4.055308 2.181775 1.096013 3.435380 2.171118 3.914409 3.438980 6.674055 4.559808 6.036612 6.331248 7.916321 6.934478 2.295893 4.553030 8.415004 0.000000 6.705560 6.618282 6.478570 5.052009 2.751484 5.024917 4.065158 7.329962 4.055083 2.775601 2.182286 3.435738 1.096039 3.914715 2.170824 3.438862 7.074334 6.026426 4.576628 7.454014 8.365787 7.059663 4.550485 2.293171 7.682144 4.346857 0.000000 9.793613 10.022382 8.840627 7.375759 4.708835 6.463656 7.113651 9.284408 5.092083 5.896955 3.455282 2.173658 3.914966 1.095956 3.436771 2.179965 9.101273 6.982010 8.039168 8.780250 10.357164 9.253498 4.561967 6.033700 10.727835 2.493163 5.010664 0.000000 9.183329 9.085144 8.861233 7.379046 4.709715 7.112449 6.465663 9.626910 5.894918 5.095102 3.455099 3.914678 2.173593 3.436740 1.095938 2.179836 9.402412 8.023995 7.000495 9.613345 10.697658 9.335147 6.030137 4.561605 10.160848 5.010339 2.492510 4.346158 0.000000 2.082898 1.034459 2.661336 3.286808 5.569245 4.008451 3.942619 4.062218 5.099577 5.044402 6.930639 7.945315 7.477165 9.241410 8.842386 9.648929 2.464388 4.081240 3.955694 4.774924 4.244021 4.610011 5.838391 5.783166 2.588252 7.864542 6.981103 10.055194 9.390637 0.000000 2.036321 1.025658 2.943020 3.042682 4.856663 4.042284 3.033597 4.298764 4.836707 4.027216 6.127707 7.334032 6.424567 8.554341 7.788401 8.761280 3.336489 4.543068 2.811070 5.099338 4.733545 4.456809 5.742665 4.529169 2.815061 7.458702 5.761065 9.477428 8.215320 1.705284 0.000000 10.497601 10.545946 9.847932 8.318041 5.445868 7.687884 7.689502 10.456350 6.299489 6.302232 3.954225 3.444359 3.444511 2.183224 2.183227 1.095633 10.254788 8.417990 8.436204 10.177805 11.556487 10.269804 6.047210 6.049339 11.476918 4.343652 4.343436 2.515965 2.515922 10.710208 9.804166 0.000000 1.5656316 0.2164504 0.2029165 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7354 LenP2D= 24299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.74D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.367254677857 -651.469283387673 -0.102028709816 -651.635982931367 -0.166699543693 -651.636252480713 -0.000269549347 -651.642842049127 -0.006589568413 -651.643447712139 -0.000605663012 -651.643464856128 -0.000017143989 -651.643471495598 -0.000006639470 -651.643456799743 0.000014695855 -651.643457086472 -0.000000286729 -651.643457055887 0.000000030585 -651.643457183562 -0.000000127675 -651.643457187125 -0.000000003563 -651.643457187225 -0.000000000099 -651.643457187249 -0.000000000025 -651.643457187260 -0.000000000011 -651.643457187 16 6.493224559622e+02 -3.519820267761e+03 1.216611029477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10521262e+00 -8.04875638e-02 -4.48182272e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008760128 0.007918843 0.012437000 0.001017535 -0.021242055 -0.000405390 0.016598016 0.014652663 0.005507583 0.008926933 -0.001908909 -0.000748188 0.006582063 0.000185821 -0.001479242 -0.001097710 0.000671584 -0.005474250 -0.002240045 0.002205828 0.009486201 -0.000157029 0.000849803 0.001021358 0.002075189 -0.000392698 -0.011603470 0.005893224 0.001607491 0.010967968 -0.006598072 -0.000618327 0.000331121 -0.004301269 0.012382358 -0.001245014 -0.002425051 -0.012878147 0.001477132 -0.006729211 0.008784458 -0.000743323 -0.005457842 -0.009498175 0.001235584 -0.013749869 -0.000729173 0.000587914 -0.001149630 -0.000443302 -0.014956773 0.005435205 -0.000929637 -0.004698794 0.006104418 -0.000696519 0.003154335 -0.002444505 0.003171953 -0.003240500 0.007737721 0.000801191 -0.000824033 -0.002009419 -0.001390934 0.005151606 -0.005607924 -0.000813458 -0.002995955 -0.005336689 0.000029908 0.003548758 0.016226967 0.010720193 0.004376414 0.005195118 0.003593498 -0.000592375 0.005672805 -0.002832596 0.000127494 -0.003850237 0.005685887 -0.000487752 -0.003071011 -0.006056017 0.000805221 0.000322203 -0.003820592 -0.022414831 -0.005785184 -0.008622265 0.011388316 -0.007016573 -0.000388675 0.000305886 0.022414831 0.006889169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.674024317599 -651.674037795106 -0.000013477507 -651.674037754388 0.000000040718 -651.674037871491 -0.000000117104 -651.674037874865 -0.000000003374 -651.674037875711 -0.000000000845 -651.674037875746 -0.000000000036 -651.674037875773 -0.000000000027 -651.674037876 8 6.482295603498e+02 -3.482942385177e+03 1.198490904602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15941 0.83099 0.83751 0.77558 1.02508 0.83288 1.15343 0.23338 0.08372 0.39985 1.15938 0.83112 0.84473 0.75487 1.14446 0.92310 0.97148 0.44836 0.26091 0.21768 1.17439 0.81402 0.73090 0.62176 0.86442 0.82772 0.89228 0.11857 0.03740 0.17309 1.17442 0.81394 0.75718 0.40036 0.90016 0.77952 0.89723 -0.17113 0.17128 -0.23298 1.17437 0.81387 0.75397 0.45732 0.90586 0.79170 0.90164 -0.12007 0.18942 -0.21673 1.17438 0.81401 0.74811 0.56978 0.92290 0.78278 0.91043 0.11844 0.25057 0.17606 1.17437 0.81397 0.74871 0.56916 0.92829 0.77692 0.91109 0.07275 0.23501 0.17452 1.17425 0.81429 0.72615 0.69346 0.91328 0.87308 0.92036 0.20835 0.16698 0.22733 1.17438 0.81399 0.74931 0.56690 0.92587 0.77795 0.90935 0.10523 0.23811 0.13773 1.17438 0.81397 0.74861 0.57501 0.92550 0.77729 0.91027 0.07608 0.24608 0.15569 1.17438 0.81386 0.75526 0.44869 0.90740 0.86796 0.82055 -0.11984 -0.10619 0.09777 1.17438 0.81401 0.75119 0.55829 0.92135 0.87644 0.81398 0.06606 0.19080 0.23105 1.17438 0.81401 0.75116 0.55894 0.92538 0.87417 0.81220 0.08457 0.18002 0.22284 1.17442 0.81413 0.75468 0.52665 0.92172 0.87041 0.81159 0.03575 0.13628 0.19036 1.17442 0.81413 0.75468 0.52693 0.91845 0.87242 0.81284 0.00957 0.15054 0.20226 1.17442 0.81417 0.75538 0.53062 0.93741 0.85613 0.80837 0.14713 0.06147 0.15783 0.51437 0.28981 0.51614 0.25309 0.51128 0.21450 0.50935 0.25828 0.51050 0.27953 0.50816 0.25332 0.51684 0.24630 0.51674 0.24616 0.50497 0.21649 0.51689 0.24521 0.51685 0.24493 0.51626 0.25911 0.51624 0.25891 0.50136 0.24365 0.50129 0.19702 0.51594 0.25504 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.331821 -0.556092 -0.254567 0.510029 0.348628 -0.467465 -0.404780 -0.717528 -0.398820 -0.402874 0.340179 -0.397539 -0.397687 -0.235986 -0.236221 -0.242927 0.195821 0.230770 0.274225 0.232367 0.209970 0.238514 0.236866 0.237101 0.278539 0.237897 0.238220 0.224629 0.224855 0.254986 0.301687 0.229024 0.00000 -3.28696974e-02 3.67449632e-01 -5.04396185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0835 0.9340 -1.2820 1.5884 -87.0805 -95.8568 -92.1436 7.4151 -5.7025 -4.2913 4.6132 -4.1632 -0.4500 7.4151 -5.7025 -4.2913 -80.1954 3.9627 -3.0565 -35.2384 46.4257 -21.0857 -4.1130 -0.0303 -3.4428 24.7084 -5670.8793 -672.4840 -446.1258 255.3131 -74.5102 45.8786 88.5663 3.7974 82.6711 -1220.2418 -1103.0244 -172.9714 12.9116 -20.2573 -2.1691 0 -651.6740379 7.691E-9 2.089E-5 3.4297733,-3.0952105,-0.3345628,5.5129338,-4.2396933,-3.1905 C01 [X(C14H16N2)] -0.0328697 0.3674496 -0.5043962 @ -0.000026066 0.000094329 -0.000049999 0.000002156 -0.000031119 -0.000023256 0.000065419 -0.000093617 0.000037703 -0.000050902 0.000017659 -0.000030062 0.000000349 0.000017590 -0.000028900 0.000031302 -0.000002743 0.000006063 -0.000030710 -0.000000829 0.000029398 -0.000002251 0.000021271 -0.000005628 -0.000016927 -0.000005760 0.000011544 0.000036195 -0.000007236 0.000013490 -0.000000835 -0.000017140 0.000010425 -0.000014963 0.000003702 -0.000002616 -0.000003293 -0.000001242 0.000002986 0.000009424 0.000000638 0.000000120 0.000010435 -0.000007395 0.000005842 0.000003761 -0.000007616 0.000002085 -0.000008301 0.000014973 -0.000010009 -0.000005271 0.000003364 0.000000599 0.000013738 -0.000001325 -0.000013248 -0.000003254 -0.000002030 -0.000000401 -0.000003101 0.000004582 -0.000002188 -0.000002341 0.000004420 0.000002975 -0.000003055 -0.000003024 -0.000000299 -0.000008412 -0.000000799 -0.000001307 -0.000006580 -0.000010136 0.000009293 0.000000339 -0.000003081 0.000006321 0.000007869 -0.000003555 0.000001364 -0.000005441 -0.000007998 0.000006509 0.000000380 -0.000002400 0.000002180 -0.000004428 0.000013214 0.000012964 0.000014644 0.000019876 -0.000000095 0.000000122 -0.000006573 0.000006149 196.16319999999996 AuxInfo=1/0/N:8,16,14,15,12,13,6,7,9,10,3,4,11,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:32NNCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s3;;s4;s4;s3;s5s6;s5s7;s5;s11;s11;s12;s13;s14s15;s3;s6;s7;s8;s8;s8;s9;s10;s1;s12;s13;s14;s15;s2;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000053238 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:8,16,14,15,12,13,6,7,9,10,3,4,11,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:32NNCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s3;;s4;s4;s3;s5s6;s5s7;s5;s11;s11;s12;s13;s14s15;s3;s6;s7;s8;s8;s8;s9;s10;s1;s12;s13;s14;s15;s2;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16678.inp" -scrdir="/scratch/" chk=000053238-Freq.chk nprocshared=8 mem=31GB #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 000053238 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000295 0.000057 0.027253 0.008669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.873096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.5478670143 192 448 192 57 57 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 32 32 32 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 0 196.16319999999996 AuxInfo=1/0/N:8,16,14,15,12,13,6,7,9,10,3,4,11,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:32NNCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s3;;s4;s4;s3;s5s6;s5s7;s5;s11;s11;s12;s13;s14s15;s3;s6;s7;s8;s8;s8;s9;s10;s1;s12;s13;s14;s15;s2;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433211 0.000000 1.486203 2.485056 0.000000 2.485593 3.087906 1.530987 0.000000 5.142736 5.383671 4.402383 2.872179 0.000000 3.736151 4.112824 2.563491 1.415837 2.465673 0.000000 2.909876 3.432026 2.563913 1.417026 2.467659 2.432248 0.000000 2.460473 3.787156 1.548723 2.538559 5.132676 3.423775 3.332103 0.000000 4.890420 5.145795 3.864079 2.459517 1.421960 1.410469 2.814061 4.634460 0.000000 4.288901 4.615772 3.861818 2.457074 1.423032 2.810112 1.408961 4.565680 2.434186 0.000000 6.594487 6.752992 5.893900 4.363822 1.491644 3.834656 3.836508 6.571337 2.537555 2.539910 0.000000 7.630828 7.868080 6.730529 5.239359 2.536477 4.425303 4.954962 7.263931 3.040834 3.771294 1.422921 0.000000 7.192276 7.202425 6.745628 5.241941 2.537464 4.953546 4.427458 7.508512 3.769391 3.043903 1.422883 2.439222 0.000000 8.973477 9.154624 8.123793 6.620407 3.834903 5.822975 6.235946 8.652010 4.426017 4.957975 2.467306 1.411154 2.819055 0.000000 8.603311 8.589114 8.136299 6.622438 3.835497 6.234476 5.824942 8.858144 4.955650 4.429024 2.467160 2.818785 1.411207 2.441304 0.000000 9.411857 9.481792 8.752336 7.222410 4.350235 6.608284 6.609967 9.374120 5.228777 5.231514 2.858592 2.450613 2.450755 1.414416 1.414338 0.000000 2.159365 2.728251 1.121270 2.152812 4.868427 2.641288 3.430994 2.174346 4.041213 4.594300 6.333568 7.051733 7.270980 8.451018 8.635203 9.165449 0.000000 4.068505 4.412820 2.765796 2.177358 3.454208 1.097837 3.429596 3.543527 2.172723 3.907818 4.708968 5.091915 5.892594 6.463663 7.112481 7.364769 2.403240 0.000000 2.579820 3.201843 2.743392 2.163713 3.463687 3.419526 1.096078 3.356756 3.910059 2.184834 4.722989 5.906240 5.108540 7.128205 6.481607 7.382343 3.765134 4.327061 0.000000 3.427267 4.644849 2.194430 2.767698 5.016154 3.220881 3.699609 1.103037 4.352517 4.717186 6.383684 6.872923 7.470874 8.254936 8.759056 9.112932 2.519489 3.184597 3.980950 0.000000 2.735588 4.027605 2.203775 3.505405 6.207474 4.361827 4.323923 1.107294 5.647715 5.617046 7.659355 8.347026 8.583348 9.740747 9.943840 10.472405 2.515333 4.306825 4.210831 1.790369 0.000000 2.699861 4.103666 2.188511 2.812058 5.096164 3.882853 3.122814 1.104242 4.892005 4.311991 6.469446 7.236347 7.292466 8.576429 8.623224 9.203863 3.097317 4.256735 2.908831 1.789295 1.795987 0.000000 5.838568 6.021332 4.732865 3.445445 2.181308 2.170252 3.909598 5.461820 1.096063 3.431787 2.751817 2.774747 4.055519 4.064854 5.028341 5.040062 4.719030 2.490078 5.005476 5.034969 6.428481 5.815441 0.000000 4.934681 5.227620 4.730384 3.443498 2.181055 3.905953 2.168270 5.340222 3.431071 1.096155 2.753080 4.058438 2.774486 5.031449 4.065504 5.042160 5.554743 5.003745 2.509885 5.566275 6.365804 4.904124 4.344162 0.000000 1.027441 2.026855 2.105859 3.380357 6.108759 4.595217 3.828051 2.558551 5.816589 5.228597 7.567996 8.574757 8.177613 9.928778 9.587508 10.390409 2.604609 4.799724 3.371664 3.615952 2.411213 2.795694 6.741972 5.826910 0.000000 7.518755 7.862472 6.449009 5.046214 2.748955 4.061927 5.024955 6.863275 2.771732 4.055308 2.181775 1.096013 3.435380 2.171119 3.914409 3.438980 6.674055 4.559808 6.036612 6.331247 7.916320 6.934478 2.295893 4.553030 8.415003 0.000000 6.705560 6.618282 6.478570 5.052009 2.751483 5.024917 4.065157 7.329962 4.055083 2.775601 2.182285 3.435738 1.096038 3.914714 2.170824 3.438862 7.074333 6.026426 4.576628 7.454014 8.365786 7.059662 4.550485 2.293171 7.682143 4.346856 0.000000 9.793613 10.022382 8.840627 7.375759 4.708834 6.463656 7.113651 9.284408 5.092083 5.896955 3.455282 2.173658 3.914966 1.095956 3.436772 2.179966 9.101272 6.982010 8.039167 8.780249 10.357164 9.253498 4.561966 6.033700 10.727835 2.493163 5.010664 0.000000 9.183329 9.085144 8.861233 7.379046 4.709714 7.112450 6.465663 9.626911 5.894918 5.095102 3.455099 3.914679 2.173594 3.436740 1.095938 2.179835 9.402412 8.023996 7.000495 9.613345 10.697657 9.335147 6.030137 4.561605 10.160848 5.010339 2.492510 4.346158 0.000000 2.082897 1.034459 2.661336 3.286808 5.569245 4.008451 3.942619 4.062217 5.099576 5.044402 6.930639 7.945314 7.477165 9.241410 8.842386 9.648929 2.464389 4.081240 3.955694 4.774924 4.244020 4.610010 5.838392 5.783165 2.588252 7.864541 6.981103 10.055193 9.390637 0.000000 2.036321 1.025658 2.943020 3.042683 4.856664 4.042284 3.033597 4.298764 4.836707 4.027216 6.127707 7.334032 6.424566 8.554341 7.788401 8.761280 3.336489 4.543068 2.811070 5.099338 4.733545 4.456809 5.742666 4.529169 2.815062 7.458702 5.761065 9.477428 8.215320 1.705284 0.000000 10.497600 10.545946 9.847931 8.318041 5.445867 7.687884 7.689502 10.456350 6.299488 6.302231 3.954224 3.444359 3.444510 2.183224 2.183227 1.095632 10.254787 8.417989 8.436204 10.177804 11.556486 10.269803 6.047210 6.049339 11.476918 4.343652 4.343436 2.515965 2.515921 10.710208 9.804166 0.000000 C14H16N2 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 0 196.16319999999996 AuxInfo=1/0/N:8,16,14,15,12,13,6,7,9,10,3,4,11,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:32NNCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s3;;s4;s4;s3;s5s6;s5s7;s5;s11;s11;s12;s13;s14s15;s3;s6;s7;s8;s8;s8;s9;s10;s1;s12;s13;s14;s15;s2;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5656315 0.2164504 0.2029165 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= 8256 NPrTT= 42000 LenC2= 7354 LenP2D= 24299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.74D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.430638976498 -651.522744893801 -0.092105917303 -651.666895406060 -0.144150512259 -651.664215779265 0.002679626795 -651.672976623827 -0.008760844562 -651.673872806529 -0.000896182702 -651.673883580286 -0.000010773757 -651.673888115124 -0.000004534838 -651.674012695922 -0.000124580798 -651.674012895390 -0.000000199467 -651.674012881728 0.000000013662 -651.674012986089 -0.000000104362 -651.674012993269 -0.000000007180 -651.674012993346 -0.000000000076 -651.674012993376 -0.000000000031 -651.674012993 15 6.482297419653e+02 -3.482942736917e+03 1.198491114944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379302. IVT= 132214 IEndB= 132214 NGot= 4160749568 MDV= 3988964699 LenX= 3988964699 LenY= 3988927394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256541. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.77D-15 1.01D-09 XBig12= 5.34D+02 1.69D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.77D-15 1.01D-09 XBig12= 8.42D+01 2.58D+00. 96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 2.85D-01 6.94D-02. 96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 1.08D-04 1.02D-03. 64 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 3.42D-08 2.61D-05. 4 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 3.00D-12 1.56D-07. 1 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 8.70D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.134 7.638 149.415 -2.384 14.449 100.080 439.035 11.774 306.141 -4.057 56.727 173.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1250.100S 2017-05-17T22:48:22.000+02:00 -14.00459 -13.99414 -9.93618 -9.91679 -9.91505 -9.90992 -9.90659 -9.90650 -9.90581 -9.90473 -9.90460 -9.90451 -9.90435 -9.90329 -9.89909 -9.89108 -0.87527 -0.78789 -0.76968 -0.73371 -0.69820 -0.67733 -0.66995 -0.65644 -0.63535 -0.57676 -0.55859 -0.53834 -0.53189 -0.51020 -0.47430 -0.45291 -0.44124 -0.42996 -0.42230 -0.41554 -0.40276 -0.39077 -0.38575 -0.37830 -0.37544 -0.36683 -0.35421 -0.34113 -0.33249 -0.32612 -0.31044 -0.30898 -0.30564 -0.29206 -0.28878 -0.24442 -0.22655 -0.22502 -0.19954 -0.18716 -0.18090 -0.06040 -0.04060 -0.03423 -0.00814 0.06594 0.07428 0.08353 0.09335 0.09694 0.10893 0.11603 0.11978 0.13060 0.13219 0.13339 0.14167 0.14185 0.14966 0.15746 0.17097 0.17489 0.18080 0.18405 0.19025 0.20326 0.21240 0.21379 0.21550 0.21937 0.22328 0.23548 0.24976 0.26383 0.27297 0.27720 0.28165 0.29820 0.30823 0.31016 0.32671 0.33651 0.33922 0.34526 0.35339 0.35571 0.36203 0.37177 0.37782 0.38389 0.38820 0.39448 0.39515 0.39682 0.40045 0.41060 0.42020 0.43106 0.43235 0.44399 0.44667 0.45621 0.46168 0.47538 0.47969 0.49099 0.50390 0.50934 0.52405 0.53784 0.55248 0.55717 0.56878 0.57545 0.61571 0.61871 0.62353 0.63430 0.64250 0.64391 0.66348 0.67239 0.70901 0.72335 0.76319 0.78231 0.78716 0.82972 0.85795 0.90022 0.91279 0.92497 0.92900 0.94357 0.95112 0.96211 0.97224 0.99530 1.00154 1.00751 1.04066 1.05245 1.07101 1.07531 1.09550 1.11102 1.12799 1.16639 1.17797 1.19915 1.21493 1.22089 1.25790 1.29984 1.31554 1.36747 1.40423 1.48432 1.48713 1.49964 22.28517 22.43623 22.53378 22.55550 22.57767 22.58624 22.62314 22.64432 22.66410 22.67983 22.71495 22.74299 22.77471 22.80068 31.42637 31.49223 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.331830 -0.556122 -0.254473 0.510144 0.348683 -0.467385 -0.404987 -0.717657 -0.398907 -0.402730 0.340244 -0.397743 -0.397589 -0.235967 -0.236230 -0.242934 0.195805 0.230762 0.274230 0.232399 0.209984 0.238530 0.236865 0.237032 0.278546 0.237936 0.238198 0.224620 0.224858 0.254993 0.301692 0.229032 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 N N C C C C C C C C C C C C C C -0.053284 0.000563 -0.058668 0.510144 0.348683 -0.236623 -0.130758 -0.036744 -0.162042 -0.165697 0.340244 -0.159807 -0.159391 -0.011347 -0.011372 -0.013902 0.00000 3.36203231e-02 -5.72036385e-01 -2.49022828e-01 2.64133892e+02 7.63818639e+00 1.49415313e+02 -2.38385457e+00 1.44491200e+01 1.00080205e+02 -10.7866 -3.5740 -0.0002 0.0004 0.0008 9.3990 34.5357 45.2184 73.9017 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 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 34.3001 45.1961 73.8951 84.8790 110.2197 147.6739 200.4815 216.5724 232.5936 237.9487 306.9184 338.4617 356.2191 404.5431 410.6261 417.7075 468.5116 486.4235 518.1841 576.4183 600.0071 614.4258 633.4311 664.7777 699.1722 701.8882 734.0813 741.4684 772.2336 781.0054 844.2040 849.6122 862.2588 919.1406 927.1741 961.0892 973.1771 985.9669 987.2533 991.3525 993.2849 996.3498 1017.1563 1040.0198 1080.2684 1084.3484 1106.3589 1136.3326 1150.8937 1173.0776 1185.0739 1196.2385 1223.9070 1236.8968 1286.1159 1289.4809 1301.8639 1308.4200 1331.7974 1371.5029 1379.0229 1382.5271 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