Gaussian 09 GINC-KIMIK2068 CBGUSER 000281792 EM64L-G09RevD.01 25-Apr-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 172.1418 0 1 AuxInfo=1/0/N:12,8,9,14,11,10,4,6,13,7,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:30NNCC3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5s6;s3;s3;s5;s7;s6;s2s10;s11s13;s1;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20151.inp" -scrdir="/scratch/" chk=000281792.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281792 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 14 14 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 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 3 5 15 13 29 30 4 8 9 6 16 7 10 7 12 11 17 18 19 20 21 22 13 23 14 24 25 26 27 14 28 1.4985 1.3842 1.0135 1.4079 1.0069 1.0071 1.5055 1.544 1.5439 1.3475 1.0854 1.4302 1.4159 1.4615 1.4991 1.4031 1.0929 1.097 1.0946 1.0971 1.0928 1.0946 1.4008 1.0818 1.3878 1.0921 1.0976 1.0989 1.0987 1.4186 1.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 13 13 29 1 1 1 4 4 8 3 3 6 1 1 7 4 4 7 5 5 6 3 3 3 17 17 18 3 3 3 20 20 21 5 5 13 7 7 14 6 6 6 25 25 26 2 2 10 11 11 13 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 15 15 29 30 30 4 8 9 8 9 9 6 16 16 7 10 10 7 12 12 6 11 11 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 14 24 24 25 26 27 26 27 27 10 14 14 13 28 28 124.1805 116.5348 119.2709 117.9655 117.8646 113.6042 111.4356 107.5739 107.6898 110.0246 109.9803 110.0798 124.4255 113.8872 121.6872 120.5312 118.7726 120.6947 121.0588 120.4678 118.4734 118.3625 118.064 123.5733 112.4178 110.7298 110.9309 107.7844 107.5471 107.2118 110.7275 112.4397 110.9517 107.7701 107.177 107.5524 119.0587 120.2606 120.6694 122.1686 119.3415 118.4898 112.5247 111.0939 111.1428 106.9686 106.989 107.872 119.7959 119.296 120.852 119.1546 120.4017 120.4347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 15 15 15 3 3 15 15 29 29 30 30 1 1 8 8 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 16 16 1 1 10 10 1 1 7 7 4 4 12 12 4 4 4 7 7 7 5 5 6 6 5 5 23 23 7 7 24 24 2 2 10 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 3 3 3 3 3 3 5 5 5 5 13 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 4 8 9 4 8 9 7 10 7 10 10 14 10 14 6 16 6 16 6 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 12 7 12 6 11 6 11 13 23 13 23 5 11 5 11 25 26 27 25 26 27 14 24 14 24 2 14 2 14 13 28 13 28 11 28 11 28 -0.9294 -121.6083 119.7698 -179.5624 59.7587 -58.8632 0.7129 -179.7312 179.3108 -1.1333 -19.6958 163.0063 -162.2105 20.4916 0.6181 -179.4896 119.8493 -60.2584 -118.7289 61.1633 -58.5505 62.0737 -179.0124 179.886 -59.4898 59.4241 58.5237 179.148 -61.9381 -61.9529 58.6664 179.1648 59.6564 -179.7244 -59.2259 -178.9549 -58.3357 62.1627 -0.0967 179.9054 -179.981 0.0212 -0.092 -179.9587 -179.6393 0.494 179.6258 0.8399 -0.819 -179.605 -0.2097 179.6492 179.7882 -0.353 0.2012 -119.7074 120.1701 -179.7967 60.2947 -59.8278 -0.3152 179.8316 179.8255 -0.0277 -176.2929 0.9622 2.488 179.7431 0.4571 179.3746 -179.6885 -0.7709 176.4846 -2.4326 -0.784 -179.7012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6391 LenP2D= 21780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.63D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00239 0.00477 0.00699 0.00778 0.01003 0.01375 0.01536 0.01585 0.01646 0.01707 0.01837 0.01860 0.01945 0.01981 0.02030 0.02052 0.02099 0.02157 0.05153 0.05501 0.05515 0.05525 0.05540 0.05561 0.07199 0.07203 0.07515 0.13249 0.15313 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16021 0.16099 0.16388 0.17345 0.22579 0.23382 0.23457 0.24561 0.24967 0.25024 0.25155 0.27731 0.28171 0.30606 0.31589 0.32696 0.33815 0.33844 0.33969 0.34007 0.34065 0.34290 0.34345 0.34484 0.34582 0.34733 0.35454 0.35694 0.35993 0.36371 0.37722 0.41053 0.41637 0.42945 0.43952 0.45424 0.45879 0.46483 0.46695 0.47264 0.48686 0.55244 RFO step: Lambda=-5.77417453D-07. 1 2 0.00103169 0.00000094 0.00007920 0.00007920 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 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 2.80511 2.63008 1.92996 2.64202 1.91833 1.91824 2.87701 2.94829 2.94950 2.58648 2.07353 2.71727 2.67879 2.78117 2.86997 2.67638 2.09379 2.08469 2.08950 2.08476 2.09380 2.08953 2.68412 2.07614 2.65827 2.07073 2.08460 2.09200 2.09196 2.69566 2.07124 2.21037 2.02266 2.05005 2.11252 2.10374 2.06692 1.91507 1.90493 1.90668 1.91739 1.91646 1.90317 2.18595 2.00193 2.09530 2.08919 2.09653 2.09746 2.10034 2.10240 2.08044 2.06523 2.05671 2.16124 1.93356 1.92157 1.93181 1.89717 1.88312 1.89555 1.92129 1.93345 1.93211 1.89723 1.89508 1.88362 2.10815 2.08802 2.08702 2.13808 2.07617 2.06894 1.93661 1.94299 1.94309 1.88492 1.88520 1.86815 2.10012 2.10026 2.08281 2.08316 2.10519 2.09484 -0.02313 -2.12501 2.07870 3.13407 1.03219 -1.04729 0.01621 -3.12736 -3.14120 -0.00159 -0.00335 3.13880 3.13916 -0.00188 0.01647 -3.12828 2.11078 -1.03398 -2.07941 1.05902 -1.05461 1.04447 3.14039 3.12812 -1.05599 1.03993 1.02705 3.12613 -1.06113 -1.04205 1.05685 -3.13740 1.05893 -3.12536 -1.03643 -3.12262 -1.02372 1.06521 -0.00350 3.13843 3.14141 0.00015 0.00013 3.13949 -3.13948 -0.00011 -3.13921 0.00284 0.00039 -3.14075 -0.00596 3.13801 3.13531 -0.00392 0.00036 -2.09951 2.10067 -3.14090 1.04241 -1.04060 -0.00008 -3.14112 3.13916 -0.00189 -3.14151 -0.00047 -0.00038 3.14066 -0.00001 -3.14123 3.14104 -0.00018 3.14132 -0.00063 0.00028 3.14151 0.00014 -0.00007 0.00002 0.00022 0.00009 0.00008 0.00007 -0.00011 -0.00010 0.00005 0.00005 -0.00004 0.00018 0.00009 0.00003 0.00011 0.00004 0.00001 0.00004 0.00001 0.00004 0.00004 -0.00014 0.00002 0.00003 0.00000 0.00001 0.00002 0.00002 0.00005 0.00002 -0.00001 -0.00007 0.00008 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00004 -0.00006 0.00004 0.00001 0.00003 0.00002 -0.00005 0.00001 0.00004 0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00001 -0.00006 0.00005 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00009 0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00063 -0.00010 -0.00003 0.00074 0.00049 0.00043 0.00005 -0.00032 -0.00032 -0.00011 0.00004 -0.00008 0.00023 0.00005 -0.00010 0.00008 0.00005 0.00021 0.00019 0.00021 0.00005 0.00019 -0.00028 0.00006 -0.00003 0.00009 0.00020 0.00010 0.00009 0.00017 0.00005 -0.00028 -0.00027 0.00055 -0.00040 -0.00052 -0.00082 -0.00003 -0.00039 -0.00039 0.00020 0.00020 0.00040 0.00010 -0.00032 0.00022 0.00022 -0.00032 0.00010 -0.00003 0.00021 -0.00017 0.00001 0.00006 -0.00007 0.00011 0.00013 0.00017 -0.00011 -0.00002 -0.00029 0.00012 0.00013 0.00017 -0.00012 -0.00030 -0.00002 -0.00023 -0.00009 0.00033 -0.00009 0.00003 0.00006 0.00009 0.00011 0.00009 -0.00018 -0.00017 0.00004 -0.00008 -0.00017 0.00024 -0.00007 0.00005 0.00002 -0.00016 -0.00014 -0.00017 -0.00001 0.00000 -0.00002 0.00012 0.00011 -0.00004 -0.00004 0.00076 0.00074 0.00027 0.00025 0.00010 0.00008 -0.00028 -0.00029 0.00047 0.00045 -0.00053 -0.00052 -0.00068 -0.00038 -0.00036 -0.00053 -0.00100 -0.00098 -0.00114 0.00054 0.00055 0.00072 0.00039 0.00040 0.00057 0.00100 0.00102 0.00118 0.00000 -0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00005 -0.00023 0.00004 -0.00023 -0.00006 -0.00002 -0.00002 0.00002 0.00011 0.00021 0.00002 0.00007 0.00016 -0.00002 0.00014 0.00005 0.00010 0.00002 -0.00017 -0.00016 0.00010 0.00012 -0.00026 0.00007 -0.00017 0.00015 0.00027 -0.00005 0.00026 -0.00006 0.00017 -0.00012 0.00003 -0.00003 -0.00023 -0.00019 0.00019 -0.00026 -0.00020 0.00015 0.00010 -0.00014 0.00032 0.00019 0.00012 0.00022 0.00005 -0.00016 -0.00005 -0.00016 0.00005 -0.00004 -0.00018 -0.00005 0.00006 -0.00010 -0.00013 -0.00005 -0.00005 -0.00008 -0.00002 0.00029 -0.00036 0.00005 -0.00007 -0.00001 0.00008 -0.00039 -0.00017 -0.00006 0.00013 0.00010 0.00039 0.00023 -0.00002 -0.00021 -0.00003 0.00029 -0.00026 -0.00016 -0.00002 0.00018 0.00002 0.00010 -0.00012 -0.00002 0.00017 0.00009 -0.00003 -0.00026 0.00005 0.00016 -0.00003 0.00013 -0.00003 0.00001 -0.00025 0.00018 -0.00032 0.00014 0.00003 -0.00014 0.00011 -0.00007 0.00002 0.00006 0.00006 0.00006 -0.00013 0.00027 -0.00033 0.00005 -0.00010 0.00022 -0.00012 -0.00115 -0.00096 -0.00131 -0.00038 -0.00019 -0.00053 0.00078 0.00060 -0.00001 -0.00019 0.00118 0.00093 0.00031 0.00006 0.00085 0.00074 0.00047 0.00037 0.00110 0.00099 -0.00144 -0.00138 -0.00115 -0.00093 -0.00087 -0.00065 -0.00138 -0.00132 -0.00109 0.00146 0.00151 0.00126 0.00101 0.00106 0.00081 0.00147 0.00152 0.00127 -0.00020 -0.00005 -0.00009 0.00007 0.00004 -0.00006 0.00022 0.00012 -0.00005 -0.00004 -0.00023 -0.00022 -0.00031 -0.00020 -0.00046 -0.00035 0.00015 0.00011 0.00022 0.00030 0.00026 0.00037 -0.00003 -0.00017 -0.00013 -0.00027 -0.00001 0.00024 -0.00002 0.00022 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-0.00237 -0.00230 -0.00224 0.00199 0.00206 0.00198 0.00139 0.00146 0.00138 0.00246 0.00253 0.00245 -0.00020 -0.00009 -0.00007 0.00004 0.00005 -0.00009 0.00023 0.00009 -0.00001 -0.00027 -0.00019 -0.00045 -0.00037 -0.00023 -0.00048 -0.00033 0.00027 0.00032 0.00023 0.00037 0.00042 0.00034 0.00011 -0.00011 -0.00003 -0.00026 -0.00018 0.00008 0.00008 0.00034 -0.00022 -0.00022 0.00000 0.00000 0.00038 0.00038 0.00012 0.00012 2.80591 2.62986 1.92996 2.64273 1.91859 1.91848 2.87725 2.94771 2.94898 2.58652 2.07368 2.71705 2.67934 2.78142 2.87000 2.67668 2.09389 2.08473 2.08964 2.08481 2.09391 2.08968 2.68367 2.07615 2.65831 2.07072 2.08466 2.09205 2.09200 2.69574 2.07126 2.21039 2.02203 2.05065 2.11263 2.10380 2.06676 1.91466 1.90437 1.90623 1.91771 1.91676 1.90396 2.18629 2.00159 2.09531 2.08939 2.09650 2.09730 2.10015 2.10258 2.08045 2.06526 2.05687 2.16105 1.93365 1.92186 1.93207 1.89703 1.88283 1.89531 1.92157 1.93354 1.93240 1.89709 1.89479 1.88335 2.10809 2.08761 2.08748 2.13802 2.07606 2.06911 1.93663 1.94312 1.94325 1.88480 1.88509 1.86806 2.10032 2.09977 2.08310 2.08299 2.10546 2.09473 -0.02444 -2.12612 2.07722 3.13368 1.03200 -1.04785 0.01711 -3.12665 -3.14125 -0.00182 -0.00142 3.14047 3.13973 -0.00157 0.01741 -3.12746 2.11097 -1.03390 -2.07785 1.06046 -1.05658 1.04258 3.13856 3.12681 -1.05722 1.03876 1.02468 3.12383 -1.06337 -1.04006 1.05891 -3.13542 1.06032 -3.12390 -1.03505 -3.12016 -1.02119 1.06766 -0.00369 3.13834 3.14135 0.00020 0.00017 3.13940 -3.13925 -0.00002 -3.13922 0.00257 0.00020 -3.14120 -0.00632 3.13778 3.13483 -0.00425 0.00063 -2.09919 2.10090 -3.14053 1.04284 -1.04025 0.00004 -3.14124 3.13913 -0.00215 3.14149 -0.00039 -0.00030 3.14101 -0.00023 -3.14145 3.14105 -0.00018 -3.14148 -0.00025 0.00040 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000042 0.005190 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.740742e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 3 5 15 13 29 30 4 8 9 6 16 7 10 7 12 11 17 18 19 20 21 22 13 23 14 24 25 26 27 14 28 1.4844 1.3918 1.0213 1.3981 1.0151 1.0151 1.5224 1.5602 1.5608 1.3687 1.0973 1.4379 1.4176 1.4717 1.5187 1.4163 1.108 1.1032 1.1057 1.1032 1.108 1.1057 1.4204 1.0986 1.4067 1.0958 1.1031 1.107 1.107 1.4265 1.0961 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 13 13 29 1 1 1 4 4 8 3 3 6 1 1 7 4 4 7 5 5 6 3 3 3 17 17 18 3 3 3 20 20 21 5 5 13 7 7 14 6 6 6 25 25 26 2 2 10 11 11 13 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 15 15 29 30 30 4 8 9 8 9 9 6 16 16 7 10 10 7 12 12 6 11 11 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 14 24 24 25 26 27 26 27 27 10 14 14 13 28 28 126.6452 115.8898 117.4594 121.0386 120.5355 118.4259 109.7254 109.1447 109.2447 109.8584 109.805 109.0434 125.2458 114.7021 120.0518 119.7019 120.1225 120.1756 120.3408 120.4586 119.2006 118.329 117.8409 123.83 110.7849 110.0978 110.6845 108.7 107.8948 108.6068 110.082 110.7783 110.7017 108.7035 108.58 107.9233 120.7881 119.6347 119.5772 122.5032 118.9555 118.5412 110.9597 111.3253 111.3311 107.9978 108.0143 107.0369 120.328 120.3359 119.3361 119.3561 120.6185 120.0254 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 5 5 5 15 15 15 3 3 15 15 29 29 30 30 1 1 8 8 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 16 16 1 1 10 10 1 1 7 7 4 4 12 12 4 4 4 7 7 7 5 5 6 6 5 5 23 23 7 7 24 24 2 2 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 3 3 3 3 3 3 5 5 5 5 13 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 4 8 9 4 8 9 7 10 7 10 10 14 10 14 6 16 6 16 6 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 12 7 12 6 11 6 11 13 23 13 23 5 11 5 11 25 26 27 25 26 27 14 24 14 24 2 14 2 14 13 28 13 28 11 28 11 -1.325 -121.7541 119.1006 179.569 59.1399 -60.0054 0.9289 -179.1848 -179.9775 -0.0912 -0.1919 179.8398 179.8606 -0.1076 0.9435 -179.2375 120.9385 -59.2425 -119.1416 60.6774 -60.4245 59.8438 179.9313 179.228 -60.5036 59.5839 58.8457 179.1141 -60.7984 -59.7049 60.5533 -179.7599 60.672 -179.0698 -59.383 -178.9129 -58.6547 61.0321 -0.2003 179.8188 179.9897 0.0088 0.0073 179.8798 -179.8789 -0.0064 -179.8636 0.1627 0.0222 -179.9515 -0.3412 179.7945 179.6399 -0.2243 0.0207 -120.2931 120.3593 -179.9604 59.7258 -59.6218 -0.0043 -179.9732 179.8606 -0.1083 180.0045 -0.027 -0.0217 179.9468 -0.0006 -179.9795 179.9684 -0.0105 -180.0154 -0.0363 0.0161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:12,8,9,14,11,10,4,6,13,7,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:30NNCC3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5s6;s3;s3;s5;s7;s6;s2s10;s11s13;s1;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838892 0.000000 1.498518 6.228112 0.000000 2.482167 6.463468 1.505528 0.000000 1.384169 3.716975 2.547952 2.838022 0.000000 2.829206 5.693546 2.525087 1.347479 2.483421 0.000000 2.443914 4.232975 2.952638 2.446167 1.430195 1.461504 0.000000 2.454910 7.076008 1.543976 2.498480 3.572794 3.572443 4.046972 0.000000 2.456705 7.031105 1.543949 2.497782 3.561484 3.564065 4.032983 2.530714 0.000000 2.409833 2.429897 3.822035 4.253887 1.415880 3.791384 2.473365 4.690811 4.681120 0.000000 3.702712 3.700722 4.354925 3.741379 2.429447 2.524405 1.403082 5.398807 5.379425 2.813136 0.000000 4.327775 6.574049 3.895464 2.472106 3.845959 1.499055 2.544045 4.795642 4.788456 5.017220 2.955842 0.000000 3.684306 1.407873 4.974997 5.086684 2.427695 4.287016 2.826387 5.889608 5.870760 1.400820 2.420046 5.202724 0.000000 4.200263 2.439089 5.200380 4.889070 2.816163 3.798320 2.442945 6.194517 6.175165 2.452132 1.387784 4.343298 1.418616 0.000000 1.013510 4.918647 2.151684 3.403664 2.077248 3.842622 3.357072 2.736520 2.732230 2.586065 4.504417 5.341245 3.978716 4.772024 0.000000 3.451418 7.539196 2.183570 1.085357 3.922485 2.128414 3.445359 2.789292 2.795526 5.338202 4.647223 2.702936 6.155289 5.874721 4.289792 0.000000 2.716440 7.234512 2.205725 3.465775 3.985030 4.499946 4.754541 1.092876 2.792459 4.876881 6.087136 5.809160 6.183853 6.709250 2.577081 3.802729 0.000000 2.721673 6.825242 2.187755 2.751651 3.530735 3.527781 3.894794 1.096989 3.491957 4.570414 5.122549 4.660644 5.646884 5.886281 3.083898 3.128015 1.769215 0.000000 3.421485 8.095100 2.188476 2.753164 4.500599 3.982465 4.760050 1.094574 2.798181 5.706298 6.112839 4.982062 6.862277 7.043093 3.751226 2.598447 1.764590 1.764110 0.000000 2.722894 6.743117 2.187821 2.752140 3.509784 3.514364 3.869706 3.492065 1.097147 4.551367 5.087258 4.649746 5.611452 5.850392 3.075025 3.139984 3.802206 4.342880 3.807815 0.000000 2.719910 7.192009 2.205950 3.465387 3.976691 4.493951 4.743963 2.791303 1.092846 4.869809 6.071345 5.803640 6.167929 6.693164 2.574416 3.806749 2.608061 3.802135 3.152535 1.769157 0.000000 3.422988 8.053702 2.188703 2.751043 4.490601 3.972753 4.746179 2.800312 1.094559 5.697576 6.093299 4.972466 6.844581 7.023947 3.748926 2.603765 3.157578 3.808573 2.622861 1.763830 1.764613 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0.000000 1.484399 6.271740 0.000000 2.459022 6.504090 1.522449 0.000000 1.391779 3.743253 2.570341 2.846729 0.000000 2.827236 5.736400 2.568318 1.368708 2.498409 0.000000 2.447008 4.265552 2.990850 2.464641 1.437916 1.471734 0.000000 2.481249 7.136695 1.560169 2.523039 3.625223 3.628764 4.108887 0.000000 2.483316 7.111830 1.560809 2.522740 3.609068 3.616176 4.087832 2.541523 0.000000 2.434489 2.444915 3.844118 4.264281 1.417556 3.804078 2.475117 4.748472 4.729620 0.000000 3.719683 3.726009 4.405821 3.777686 2.444503 2.548082 1.416277 5.474119 5.447670 2.812008 0.000000 4.345828 6.645620 3.952015 2.507452 3.885423 1.518723 2.579428 4.859368 4.848474 5.054314 3.004868 0.000000 3.736157 1.398094 5.036411 5.140026 2.467422 4.338405 2.867458 5.980223 5.955624 1.420376 2.445626 5.278301 0.000000 4.236742 2.450324 5.261008 4.939428 2.844967 3.840840 2.475019 6.283221 6.255311 2.457164 1.406697 4.411221 1.426481 0.000000 1.021291 4.936378 2.137843 3.391960 2.071464 3.848500 3.358061 2.755109 2.763859 2.593918 4.513830 5.367036 4.008536 4.792735 0.000000 3.448486 7.589215 2.217674 1.097267 3.943752 2.140454 3.465886 2.820611 2.831191 5.361262 4.682535 2.711980 6.216640 5.927876 4.301198 0.000000 2.749539 7.292380 2.211020 3.491876 4.037565 4.559904 4.818385 1.107984 2.780819 4.936799 6.164608 5.880981 6.272902 6.798195 2.597876 3.841487 0.000000 2.732374 6.866738 2.198626 2.774315 3.572336 3.581123 3.951633 1.103171 3.507405 4.617408 5.193808 4.726753 5.727641 5.969440 3.080078 3.157492 1.796770 0.000000 3.446642 8.162907 2.208034 2.776898 4.553450 4.035104 4.820475 1.105714 2.794497 5.766199 6.188826 5.037192 6.957027 7.134667 3.777979 2.624295 1.789725 1.793877 0.000000 2.733505 6.819802 2.199016 2.775006 3.542299 3.559910 3.913344 3.507157 1.103208 4.581585 5.145177 4.708975 5.681308 5.917513 3.090686 3.175887 3.792711 4.361165 3.811396 0.000000 2.752938 7.270430 2.211507 3.491662 4.024850 4.550545 4.801829 2.779332 1.107992 4.920849 6.142725 5.872406 6.251667 6.774374 2.608958 3.848551 2.557989 3.792620 3.134024 1.796846 0.000000 3.448375 8.139997 2.208834 2.775097 4.539640 4.021534 4.800562 2.796879 1.105733 5.749912 6.163082 5.023895 6.934516 7.108033 3.785534 2.634171 3.139630 3.812595 2.594214 1.793621 1.790071 0.000000 2.670888 2.680434 4.155012 4.900036 2.180974 4.678161 3.468827 4.893800 4.879529 1.098645 3.910653 6.024641 2.182886 3.452469 2.386188 5.975295 4.831781 4.838565 5.964462 4.810748 4.819629 5.952670 0.000000 4.610066 4.603533 5.057795 4.136241 3.439431 2.778685 2.170080 6.102196 6.075049 3.907750 1.095781 2.632730 3.432301 2.156965 5.479571 4.863457 6.906215 5.792021 6.683773 5.742757 6.883612 6.656217 5.006392 0.000000 4.860287 7.684080 4.133550 2.611434 4.670658 2.173010 3.504623 4.879991 4.876390 5.945061 4.092902 1.103123 6.301497 5.499257 5.864925 2.343725 5.951691 4.836667 4.810175 4.832573 5.948670 4.803807 6.848718 3.723958 0.000000 4.857213 6.624550 4.604306 3.243730 4.240488 2.180573 2.888624 5.713094 5.288436 5.268994 2.980286 1.107040 5.312907 4.316540 5.858201 3.485369 6.680352 5.675001 5.925711 4.919607 6.319283 5.505948 6.279680 2.419273 1.788037 0.000000 4.851700 6.620960 4.606184 3.244153 4.236755 2.180630 2.887987 5.308222 5.705547 5.264665 2.981728 1.107019 5.309710 4.315863 5.851850 3.486095 6.336095 4.947101 5.532765 5.656549 6.675255 5.920162 6.274575 2.425114 1.788205 1.780211 0.000000 5.332793 2.693418 6.333093 5.914302 3.941018 4.725876 3.464183 7.344156 7.314260 3.452112 2.179607 5.043226 2.191091 1.096054 5.873004 6.854422 7.877638 6.982608 8.175095 6.927247 7.851773 8.145959 4.360370 2.488569 6.146338 4.814321 4.814642 0.000000 5.000206 1.015136 6.461926 6.914259 4.072865 6.311751 4.867289 7.236661 7.215713 2.662667 4.550128 7.360667 2.109205 3.375512 4.846534 8.011286 7.237140 7.014481 8.304100 6.974467 7.218652 8.285145 2.463062 5.498816 8.357286 7.398662 7.393509 3.705978 0.000000 5.785493 1.015087 7.129753 7.220119 4.566187 6.321170 4.860600 8.019564 7.991631 3.366556 4.054477 7.054768 2.104084 2.658365 5.912623 8.283827 8.234831 7.700715 9.022425 7.648381 8.210006 8.996121 3.692521 4.757914 8.131562 6.940124 6.937838 2.468282 1.744115 0.000000 1.1444765 0.4879845 0.3705210 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6375 LenP2D= 21654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.40D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.279780526114 -575.393626520852 -0.113845994738 -575.590367065762 -0.196740544910 -575.591562250182 -0.001195184420 -575.599580586998 -0.008018336816 -575.599780017647 -0.000199430649 -575.599785588246 -0.000005570599 -575.599790708899 -0.000005120653 -575.599710332461 0.000080376438 -575.599710652230 -0.000000319769 -575.599710642996 0.000000009234 -575.599710779008 -0.000000136012 -575.599710790319 -0.000000011311 -575.599710790766 -0.000000000447 -575.599710790846 -0.000000000080 -575.599710790841 0.000000000005 -575.599710791 16 5.731147262009e+02 -3.095582875815e+03 1.068068271053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.90439403e-02 6.81046487e-01 -3.38660007e-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 7 7 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 -0.009226547 -0.018148270 -0.000042200 -0.005129811 -0.002639022 -0.003463892 0.007161437 0.018140651 -0.000092132 -0.006726439 0.011106064 -0.000137991 0.001628639 0.010525373 -0.000900383 0.008334603 -0.008370977 0.000075584 -0.005688932 0.005004383 0.000327677 -0.002529405 -0.004668427 -0.004750058 -0.002397632 -0.004691200 0.004948140 -0.007466413 -0.010945027 0.000341131 -0.003184184 -0.010061564 -0.000799749 -0.002219202 -0.007953650 0.000075358 0.017254846 0.002146068 0.003112826 0.004597552 0.005084176 0.000372605 0.000569644 0.005399265 0.000023131 -0.005948996 -0.004993933 -0.000099176 0.000104737 0.009650271 0.002046652 0.003671711 -0.001885956 -0.002618478 -0.007742865 -0.002528353 0.000519670 0.003646415 -0.001876585 0.002526095 0.000061864 0.009724772 -0.001956727 -0.007732128 -0.002550154 -0.000559465 0.000298459 0.010442403 0.000229814 -0.000616583 -0.002186928 -0.000088526 -0.004592476 0.001068436 -0.000040797 0.003719638 -0.002802956 0.003240155 0.003834723 -0.002764804 -0.003255014 0.008299176 -0.003552372 0.000309104 -0.001163311 0.012488980 0.000220374 0.009181480 -0.008160661 0.000436272 0.018148270 0.005958847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.605587205904 -575.605783533575 -0.000196327670 -575.605783826654 -0.000000293080 -575.605785637194 -0.000001810540 -575.605786986609 -0.000001349415 -575.605715748822 0.000071237787 -575.605716158580 -0.000000409758 -575.605716104054 0.000000054525 -575.605716171743 -0.000000067689 -575.605716173265 -0.000000001521 -575.605716173652 -0.000000000387 -575.605716173661 -0.000000000009 -575.605716173658 0.000000000003 -575.605716174 13 5.725486162836e+02 -3.080366022791e+03 1.060839113464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.997522 -13.997000 -9.946021 -9.936321 -9.933024 -9.898300 -9.884443 -9.881176 -9.879016 -9.878700 -9.878445 -9.878273 -9.878023 -9.874158 -0.849147 -0.826505 -0.744686 -0.726033 -0.690733 -0.646246 -0.630617 -0.611945 -0.608608 -0.546866 -0.543655 -0.522372 -0.480352 -0.469105 -0.459625 -0.423503 -0.409855 -0.389516 -0.379848 -0.374065 -0.367676 -0.356049 -0.355439 -0.348582 -0.338433 -0.333146 -0.327523 -0.323840 -0.301403 -0.298534 -0.289989 -0.276630 -0.271442 -0.241037 -0.205872 -0.163908 -0.135866 -0.028264 -0.002055 0.043580 0.064309 0.068340 0.097456 0.108693 0.113895 0.119551 0.122662 0.127877 0.128688 0.151075 0.154602 0.160412 0.166168 0.168461 0.173674 0.177393 0.181305 0.187603 0.190143 0.206750 0.207411 0.222219 0.225641 0.228674 0.246217 0.257643 0.262794 0.264574 0.280686 0.292872 0.297959 0.303879 0.310714 0.323357 0.327582 0.339142 0.339867 0.356218 0.359518 0.364467 0.370986 0.392749 0.394041 0.405253 0.411238 0.420747 0.424239 0.430040 0.435043 0.439388 0.444402 0.461909 0.468033 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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 H 1S 2S 16 H 1S 2S 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 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 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-0.04577 0.07767 0.00504 1.17435 0.81400 0.74138 0.54625 0.92996 0.87538 0.80641 0.16364 0.07686 0.28633 1.17440 0.81383 0.76409 0.33339 0.86871 0.92349 0.77403 -0.02606 -0.09335 0.18405 1.17441 0.81393 0.75640 0.37144 0.92037 0.89594 0.75785 -0.13314 -0.11902 0.21774 1.17422 0.81390 0.73927 0.47597 0.90816 0.88509 0.85336 -0.09756 -0.22420 0.23401 1.17431 0.81423 0.72890 0.68974 0.90790 0.90347 0.88250 0.21407 0.20871 0.17462 1.17431 0.81423 0.72894 0.68905 0.90888 0.90349 0.88106 0.21635 0.20854 0.17217 1.17419 0.81417 0.72923 0.55684 0.89098 0.90095 0.87949 0.20975 0.18736 0.31460 1.17438 0.81399 0.74951 0.57068 0.92071 0.93812 0.75459 0.03082 0.16507 0.26684 1.17420 0.81429 0.72273 0.73263 0.93135 0.87574 0.92105 0.26559 0.16370 0.22446 1.17445 0.81408 0.76960 0.31411 0.85247 0.92564 0.77151 -0.13284 -0.25027 0.17831 1.17426 0.81418 0.73451 0.55349 0.92103 0.88410 0.84522 0.21736 0.08635 0.29476 0.50141 0.22576 0.51709 0.25650 0.51110 0.28763 0.50960 0.25044 0.51031 0.28156 0.50964 0.25063 0.51108 0.28775 0.51031 0.28144 0.51520 0.28191 0.51907 0.25256 0.51209 0.26335 0.50842 0.26553 0.50840 0.26524 0.51575 0.27323 0.49701 0.20415 0.49646 0.20062 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 N N 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 -0.476398 -0.706726 0.219452 -0.414571 0.283416 0.344076 0.237773 -0.698443 -0.697002 -0.657561 -0.384722 -0.825732 0.582939 -0.525258 0.272829 0.226406 0.201265 0.239957 0.208125 0.239736 0.201171 0.208253 0.202889 0.228363 0.224554 0.226054 0.226361 0.211021 0.298848 0.302926 0.00000 2.89048595e-01 7.50208338e-01 2.23552876e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7347 1.9068 0.0057 2.0435 -67.2601 -72.6586 -91.2664 3.2138 0.0513 -0.0789 9.8016 4.4031 -14.2047 3.2138 0.0513 -0.0789 92.9393 16.1177 0.1145 20.2552 17.0375 0.3033 -1.6596 -2.2104 -0.1069 -0.1242 -2222.9961 -1088.9130 -277.5361 124.2773 -0.6104 51.7696 -0.1278 -2.4457 0.5986 -583.2891 -560.5526 -258.1245 -0.2282 -0.8014 2.7594 0 -575.6057162 4.55E-9 1.072E-4 7.287232,3.2736142,-10.5608462,2.3894124,0.0381612,-0.0586307 C01 [X(C12H16N2)] 0.2890486 0.7502083 0.0022355 @ 0.000313786 -0.000028253 -0.000041848 0.000127636 0.000019069 -0.000014763 -0.000513297 0.000120840 0.000020755 0.000134464 0.000021870 -0.000004048 -0.000294893 -0.000088101 0.000016765 -0.000050248 -0.000123777 0.000012393 0.000001767 0.000207690 -0.000004151 0.000209048 -0.000080655 0.000098743 0.000198658 -0.000080513 -0.000095512 0.000359668 -0.000024681 -0.000001359 0.000072799 -0.000093707 -0.000013126 0.000012973 0.000010357 -0.000005768 -0.000393815 0.000035143 0.000018166 0.000057647 -0.000046707 0.000004940 -0.000075285 0.000022649 0.000000196 -0.000051704 -0.000016310 -0.000008235 -0.000024432 0.000040235 -0.000004310 -0.000009596 0.000015933 -0.000026505 -0.000041011 -0.000000281 -0.000019966 -0.000010611 0.000014208 0.000028120 -0.000023937 0.000041443 0.000004239 -0.000041184 -0.000002550 0.000025443 -0.000052034 0.000022023 -0.000009295 -0.000020496 -0.000002729 0.000003480 -0.000011354 -0.000004290 -0.000001617 0.000006791 -0.000019823 0.000008346 0.000010321 -0.000020627 -0.000004052 0.000025810 0.000011223 0.000008444 0.000012921 0.000087551 0.000018357 0.000069608 -0.000037231 -0.000013831 172.1418 AuxInfo=1/0/N:12,8,9,14,11,10,4,6,13,7,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:30NNCC3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5s6;s3;s3;s5;s7;s6;s2s10;s11s13;s1;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000281792 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:12,8,9,14,11,10,4,6,13,7,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:30NNCC3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5s6;s3;s3;s5;s7;s6;s2s10;s11s13;s1;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5007.inp" -scrdir="/scratch/" chk=000281792-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 000281792 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 14 14 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 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 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 (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| 0.000493 0.000105 0.043802 0.013573 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.765890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.3726040893 172 400 172 51 51 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 30 30 30 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 0 172.1418 AuxInfo=1/0/N:12,8,9,14,11,10,4,6,13,7,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:30NNCC3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5s6;s3;s3;s5;s7;s6;s2s10;s11s13;s1;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.879403 0.000000 1.484399 6.271740 0.000000 2.459022 6.504090 1.522448 0.000000 1.391779 3.743253 2.570340 2.846729 0.000000 2.827236 5.736399 2.568317 1.368708 2.498409 0.000000 2.447007 4.265553 2.990849 2.464641 1.437916 1.471734 0.000000 2.481249 7.136695 1.560169 2.523038 3.625223 3.628763 4.108886 0.000000 2.483316 7.111830 1.560809 2.522739 3.609068 3.616176 4.087831 2.541522 0.000000 2.434488 2.444916 3.844117 4.264281 1.417556 3.804077 2.475117 4.748472 4.729620 0.000000 3.719683 3.726009 4.405821 3.777686 2.444503 2.548082 1.416278 5.474119 5.447670 2.812008 0.000000 4.345828 6.645620 3.952014 2.507453 3.885424 1.518723 2.579428 4.859367 4.848474 5.054314 3.004869 0.000000 3.736156 1.398094 5.036411 5.140026 2.467422 4.338404 2.867458 5.980223 5.955624 1.420376 2.445626 5.278301 0.000000 4.236741 2.450325 5.261007 4.939428 2.844967 3.840839 2.475019 6.283220 6.255310 2.457164 1.406696 4.411221 1.426481 0.000000 1.021290 4.936378 2.137843 3.391960 2.071464 3.848499 3.358061 2.755109 2.763859 2.593917 4.513830 5.367036 4.008536 4.792734 0.000000 3.448486 7.589215 2.217674 1.097267 3.943753 2.140455 3.465887 2.820611 2.831190 5.361262 4.682536 2.711981 6.216640 5.927875 4.301198 0.000000 2.749539 7.292380 2.211020 3.491875 4.037565 4.559904 4.818384 1.107984 2.780819 4.936798 6.164608 5.880980 6.272902 6.798194 2.597876 3.841486 0.000000 2.732374 6.866738 2.198625 2.774315 3.572336 3.581123 3.951633 1.103170 3.507405 4.617407 5.193808 4.726753 5.727641 5.969440 3.080078 3.157492 1.796770 0.000000 3.446642 8.162906 2.208034 2.776897 4.553450 4.035104 4.820475 1.105714 2.794496 5.766198 6.188826 5.037192 6.957027 7.134666 3.777978 2.624295 1.789724 1.793876 0.000000 2.733505 6.819802 2.199015 2.775005 3.542299 3.559910 3.913343 3.507157 1.103208 4.581585 5.145177 4.708974 5.681308 5.917512 3.090686 3.175886 3.792710 4.361164 3.811395 0.000000 2.752938 7.270429 2.211507 3.491662 4.024850 4.550545 4.801828 2.779332 1.107993 4.920849 6.142725 5.872406 6.251667 6.774373 2.608958 3.848551 2.557989 3.792620 3.134024 1.796846 0.000000 3.448376 8.139998 2.208834 2.775097 4.539640 4.021534 4.800563 2.796879 1.105733 5.749912 6.163082 5.023896 6.934516 7.108033 3.785534 2.634170 3.139629 3.812594 2.594213 1.793621 1.790072 0.000000 2.670888 2.680433 4.155012 4.900035 2.180973 4.678160 3.468827 4.893800 4.879530 1.098645 3.910653 6.024641 2.182886 3.452468 2.386188 5.975295 4.831782 4.838565 5.964462 4.810748 4.819629 5.952671 0.000000 4.610065 4.603533 5.057795 4.136241 3.439431 2.778685 2.170081 6.102196 6.075049 3.907750 1.095781 2.632730 3.432301 2.156964 5.479571 4.863458 6.906215 5.792021 6.683773 5.742757 6.883612 6.656218 5.006391 0.000000 4.860287 7.684081 4.133549 2.611434 4.670658 2.173010 3.504623 4.879991 4.876389 5.945061 4.092902 1.103123 6.301498 5.499257 5.864925 2.343725 5.951690 4.836667 4.810174 4.832573 5.948670 4.803807 6.848718 3.723958 0.000000 4.857213 6.624550 4.604306 3.243731 4.240488 2.180574 2.888624 5.713095 5.288436 5.268994 2.980287 1.107040 5.312907 4.316539 5.858201 3.485370 6.680352 5.675002 5.925711 4.919608 6.319283 5.505949 6.279680 2.419273 1.788037 0.000000 4.851699 6.620960 4.606183 3.244153 4.236755 2.180630 2.887987 5.308221 5.705546 5.264665 2.981728 1.107019 5.309710 4.315863 5.851850 3.486095 6.336094 4.947101 5.532764 5.656549 6.675255 5.920162 6.274574 2.425114 1.788205 1.780212 0.000000 5.332793 2.693419 6.333093 5.914303 3.941018 4.725876 3.464183 7.344156 7.314261 3.452113 2.179607 5.043227 2.191092 1.096055 5.873004 6.854423 7.877638 6.982608 8.175095 6.927247 7.851773 8.145960 4.360370 2.488569 6.146338 4.814321 4.814642 0.000000 5.000206 1.015136 6.461926 6.914260 4.072865 6.311751 4.867289 7.236661 7.215713 2.662668 4.550128 7.360667 2.109205 3.375513 4.846534 8.011287 7.237140 7.014481 8.304100 6.974468 7.218652 8.285146 2.463062 5.498816 8.357286 7.398662 7.393509 3.705979 0.000000 5.785493 1.015088 7.129753 7.220120 4.566187 6.321170 4.860600 8.019564 7.991632 3.366557 4.054476 7.054768 2.104084 2.658366 5.912623 8.283827 8.234832 7.700715 9.022425 7.648382 8.210006 8.996121 3.692521 4.757914 8.131562 6.940124 6.937838 2.468282 1.744115 0.000000 C12H16N2 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 0 172.1418 AuxInfo=1/0/N:12,8,9,14,11,10,4,6,13,7,5,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:30NNCC3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5s6;s3;s3;s5;s7;s6;s2s10;s11s13;s1;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1444766 0.4879845 0.3705210 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= 6786 NPrTT= 34272 LenC2= 6375 LenP2D= 21654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.40D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.300660411955 -575.407495816258 -0.106835404303 -575.596658329352 -0.189162513094 -575.597277813348 -0.000619483996 -575.605586332370 -0.008308519023 -575.605807580026 -0.000221247655 -575.605816212187 -0.000008632161 -575.605824744559 -0.000008532372 -575.605715417344 0.000109327215 -575.605715789590 -0.000000372246 -575.605715715717 0.000000073873 -575.605715899884 -0.000000184167 -575.605715914687 -0.000000014803 -575.605715915164 -0.000000000477 -575.605715915248 -0.000000000084 -575.605715915245 0.000000000003 -575.605715915 16 5.725486177296e+02 -3.080366085629e+03 1.060839147895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282456. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.64D-15 1.08D-09 XBig12= 7.05D+02 1.82D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 1.60D+02 2.04D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 6.55D-01 8.10D-02. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 2.41D-04 1.30D-03. 52 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 2.27D-08 1.24D-05. 7 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 1.19D-12 9.63D-08. 2 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 9.07D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.60D-15 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.303 -0.379 152.444 -0.090 0.111 83.839 472.860 -5.190 283.928 -0.466 0.494 127.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1543.800S 2018-04-25T14:22:15.000+02:00 -13.99752 -13.99700 -9.94602 -9.93632 -9.93302 -9.89830 -9.88444 -9.88117 -9.87902 -9.87870 -9.87845 -9.87828 -9.87802 -9.87416 -0.84915 -0.82650 -0.74469 -0.72603 -0.69073 -0.64625 -0.63062 -0.61194 -0.60861 -0.54687 -0.54365 -0.52237 -0.48035 -0.46910 -0.45962 -0.42350 -0.40985 -0.38952 -0.37985 -0.37406 -0.36768 -0.35605 -0.35544 -0.34858 -0.33843 -0.33315 -0.32752 -0.32384 -0.30140 -0.29853 -0.28999 -0.27663 -0.27144 -0.24104 -0.20587 -0.16391 -0.13587 -0.02826 -0.00205 0.04358 0.06431 0.06834 0.09746 0.10869 0.11390 0.11955 0.12266 0.12788 0.12869 0.15107 0.15460 0.16041 0.16617 0.16846 0.17368 0.17739 0.18130 0.18760 0.19014 0.20675 0.20741 0.22222 0.22564 0.22867 0.24621 0.25764 0.26280 0.26457 0.28069 0.29287 0.29795 0.30388 0.31071 0.32336 0.32758 0.33913 0.33987 0.35622 0.35952 0.36446 0.37098 0.39275 0.39404 0.40525 0.41124 0.42075 0.42423 0.43003 0.43504 0.43939 0.44440 0.46191 0.46803 0.47093 0.49087 0.51259 0.51673 0.53419 0.57293 0.57350 0.60449 0.61305 0.62188 0.63956 0.65144 0.66201 0.68860 0.71674 0.72645 0.75725 0.79506 0.81158 0.84341 0.85403 0.86440 0.91663 0.91969 0.96043 0.96146 0.96674 0.99322 1.02038 1.02707 1.03352 1.06536 1.08469 1.09060 1.10872 1.12036 1.13925 1.14150 1.14736 1.17396 1.18337 1.18699 1.22914 1.25352 1.28427 1.32652 1.34531 1.41562 1.44231 1.47434 1.58043 22.33120 22.52383 22.56427 22.61162 22.62237 22.63650 22.64717 22.67000 22.71427 22.74446 22.78345 22.81762 31.50331 31.56811 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 N N 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 -0.476333 -0.706721 0.219342 -0.414537 0.283351 0.344059 0.237880 -0.698433 -0.696983 -0.657562 -0.384748 -0.825733 0.582922 -0.525259 0.272825 0.226408 0.201266 0.239959 0.208128 0.239736 0.201171 0.208255 0.202888 0.228364 0.224548 0.226055 0.226362 0.211019 0.298847 0.302924 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 N N C C C C C C C C C C C C -0.203508 -0.104950 0.219342 -0.188129 0.283351 0.344059 0.237880 -0.049080 -0.047821 -0.454674 -0.156384 -0.148768 0.582922 -0.314241 0.00000 -2.79798255e-01 -7.53624711e-01 2.67898825e-03 2.30303082e+02 -3.78555760e-01 1.52444337e+02 -9.01822954e-02 1.11454239e-01 8.38387461e+01 -22.8039 -0.0004 -0.0002 0.0004 6.0043 8.1058 15.0186 91.7030 134.0713 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 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 -22.5133 91.6933 134.0554 190.4199 211.8643 213.3022 217.1468 250.6725 262.5232 281.8659 293.4920 319.3535 348.2334 355.2383 361.9443 424.5428 446.1414 447.4182 459.4245 496.5148 498.5525 526.6772 560.8801 636.4771 654.0479 696.1486 737.3592 766.0433 782.1897 807.7640 830.9559 846.0225 897.9692 904.0800 923.6075 925.2667 987.7646 988.3120 1014.9290 1037.5233 1044.0303 1073.1582 1140.3098 1155.7412 1166.9754 1219.6742 1247.0689 1277.6729 1288.9988 1344.0999 1361.9896 1363.2503 1380.6278 1394.7162 1403.6723 1426.3901 1454.7487 1457.7152 1466.2072 1470.3123 1477.1642 1479.8567 1498.0257 1531.7369 1576.2665 1634.4955 1640.3946 1662.6920 2964.9505 2969.0385 2970.2461 3044.9329 3058.1413 3065.7274 3085.0324 3092.0837 3096.3650 3100.8983 3114.5516 3123.0946 3148.1815 3538.6685 3569.8427 3711.4720 3.3853 3.6237 2.7393 3.4283 2.3479 1.1784 1.0504 1.1899 3.4696 2.1713 2.7994 1.2784 2.2028 3.0237 1.0899 1.8041 2.2027 4.1890 4.4068 2.7547 2.0691 4.5320 3.5710 2.8027 5.3856 4.7885 2.5368 5.2416 1.5206 1.3593 2.0753 4.4642 1.5780 1.8306 2.5373 1.3515 1.5115 1.5604 2.1869 1.5632 1.5284 2.0379 1.6371 3.6007 1.5443 1.6954 1.9943 2.3528 1.7745 3.0285 2.2455 1.1985 1.2574 1.2807 5.7306 1.9479 1.0501 1.0511 1.0468 1.0868 1.0809 1.2572 2.6994 2.8876 5.3491 1.9914 1.9680 7.2411 1.0362 1.0367 1.0369 1.0972 1.0985 1.0979 1.0984 1.1004 1.0997 1.0903 1.0904 1.0864 1.0960 1.0756 1.0446 1.1040 0.0010 0.0180 0.0290 0.0732 0.0621 0.0316 0.0292 0.0441 0.1409 0.1016 0.1421 0.0768 0.1574 0.2248 0.0841 0.1916 0.2583 0.4941 0.5480 0.4001 0.3030 0.7407 0.6619 0.6689 1.3574 1.3673 0.8126 1.8123 0.5481 0.5226 0.8443 1.8826 0.7497 0.8816 1.2752 0.6817 0.8689 0.8980 1.3272 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