Gaussian 09 GINC-KIMIK2033 CBGUSER 000297711 EM64L-G09RevD.01 21-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 148.12040000000002 0 1 AuxInfo=1/0/N:10,11,8,5,6,9,12,3,7,4,2,1/CRV:1.3,2.3,7.2,9.3,11.1,12.2/rA:24N2N1CCCCC3CCC3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s3;s4;s8;s9s10;s2s4;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10998.inp" -scrdir="/scratch/" chk=000297711.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 7 24 12 4 5 8 13 7 9 12 6 14 15 7 16 17 10 18 19 11 20 21 11 22 23 1.2778 1.0159 1.1545 1.5646 1.5444 1.5315 1.1202 1.546 1.5476 1.4659 1.538 1.1055 1.1012 1.5188 1.1042 1.1064 1.4959 1.1147 1.1105 1.4943 1.1133 1.1126 1.3347 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 8 3 3 3 7 7 9 3 3 3 6 6 14 5 5 5 7 7 16 1 1 4 3 3 3 10 10 18 4 4 4 11 11 20 8 8 11 9 9 10 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 24 5 8 13 8 13 13 7 9 12 9 12 12 6 14 15 14 15 15 7 16 17 16 17 17 4 6 6 10 18 19 18 19 19 11 20 21 20 21 21 11 22 22 10 23 23 120.1094 103.9241 114.6746 107.8605 114.4303 107.9869 107.6326 103.1137 113.8805 109.7273 107.6996 112.1531 110.1203 105.2115 110.5915 111.6302 110.8937 112.0191 106.5771 106.3406 111.5799 111.1534 111.3111 110.3325 106.196 121.4651 129.7672 108.7551 115.3567 108.8445 109.4877 107.7607 109.6376 105.257 114.1776 109.4668 109.1066 108.1508 110.4842 105.0507 124.1611 114.4572 121.3587 123.9908 114.4534 121.5427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 2 2 12 12 4 4 18 18 -1 -2 179.0021 estimate D2E/DX2|estimate D2E/DX2 179.7658 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 24 24 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 5 5 5 13 13 13 3 3 9 9 12 12 3 3 3 7 7 7 12 12 12 3 3 3 14 14 14 15 15 15 5 5 16 16 17 17 3 3 18 18 19 19 4 4 20 20 21 21 8 8 22 22 1 1 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 4 6 7 9 12 7 9 12 7 9 12 6 14 15 6 14 15 6 14 15 10 18 19 10 18 19 10 18 19 1 6 1 6 1 6 11 20 21 11 20 21 11 20 21 7 16 17 7 16 17 7 16 17 1 4 1 4 1 4 11 22 11 22 11 22 10 23 10 23 10 23 9 23 9 23 -179.1967 -0.6405 -33.6508 82.7427 -153.3112 -159.3 -42.9066 81.0396 80.8147 -162.7918 -38.8457 34.7196 -85.0799 156.4405 160.524 40.7245 -77.7551 -79.6559 160.5446 42.065 29.4977 -91.7289 153.706 -90.4725 148.3008 33.7357 149.5096 28.283 -86.2822 -160.5421 20.6299 78.7494 -100.0786 -42.5692 138.6028 35.7224 -85.6679 159.8808 149.4098 28.0195 -86.4318 -88.0113 150.5984 36.1471 -21.9519 -143.5018 98.1608 97.6469 -23.903 -142.2404 -143.4196 95.0305 -23.3069 -178.1854 0.5141 -56.4641 122.2354 61.1715 -120.129 -9.7146 172.013 112.0967 -66.1758 -133.8444 47.8832 -16.5831 164.7184 105.5315 -73.167 -140.0004 41.3011 3.0676 -178.3225 -178.774 -0.1641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4517 LenP2D= 16327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.61D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00498 0.00619 0.01032 0.01367 0.01514 0.01866 0.02258 0.02942 0.03368 0.03736 0.03982 0.04091 0.04483 0.05136 0.05380 0.05440 0.05682 0.05822 0.05916 0.06374 0.06781 0.06853 0.07538 0.08204 0.08405 0.08653 0.09211 0.09633 0.09721 0.10497 0.10806 0.12051 0.14695 0.15621 0.15964 0.16158 0.19201 0.20807 0.21843 0.22313 0.24290 0.26292 0.27014 0.27210 0.28509 0.29114 0.30258 0.31568 0.31942 0.32128 0.32264 0.32344 0.32534 0.32927 0.32992 0.33198 0.33600 0.33914 0.34730 0.34807 0.35991 0.45127 0.55817 0.73770 1.25744 RFO step: Lambda=-1.40264970D-07. 1 2 0.00087108 0.00000044 0.00000033 0.00000012 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 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 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 2.45401 1.97037 2.25420 2.97316 2.93576 2.91494 2.09542 2.92634 2.97674 2.77954 2.93281 2.08911 2.08566 2.91075 2.08817 2.09427 2.86386 2.09733 2.09609 2.86052 2.09800 2.08853 2.56443 2.07534 2.07530 1.97327 1.78547 1.99344 1.87347 2.03129 1.87813 1.89267 1.79422 1.94338 1.94562 1.86883 1.98208 1.92529 1.80905 1.92592 1.94783 1.93957 1.96454 1.87759 1.84020 1.98827 1.92888 1.94614 1.88989 1.86918 2.12445 2.27270 1.88580 1.98913 1.91277 1.90429 1.89387 1.91658 1.84139 1.98271 1.89882 1.88799 1.90960 1.94023 1.83853 2.15977 2.03765 2.08526 2.16144 2.03105 2.09058 3.10410 3.14301 -3.10293 0.01312 -0.67415 1.32142 -2.80349 -2.88443 -0.88885 1.26942 1.29995 -2.98766 -0.82939 0.72392 -1.35405 2.84249 2.90949 0.83153 -1.25512 -1.24673 2.95850 0.87185 0.63993 -1.48599 2.78899 -1.43590 2.72136 0.71315 2.72799 0.60207 -1.40614 -2.78387 0.37823 1.45016 -1.67092 -0.67941 2.48270 0.69562 -1.43591 2.85858 2.64427 0.51274 -1.47596 -1.47416 2.67750 0.68880 -0.49124 -2.63071 1.54724 1.57732 -0.56216 -2.66739 -2.59856 1.54515 -0.56008 -3.05333 0.06542 -0.88706 2.23169 1.16506 -1.99938 -0.20940 2.96665 1.92693 -1.18021 -2.35175 0.82430 -0.29205 2.86638 1.83349 -1.29126 -2.42637 0.73206 0.03529 -3.12369 3.14154 -0.01744 0.00012 0.00009 0.00005 -0.00003 0.00003 0.00008 -0.00001 0.00014 -0.00003 0.00004 0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 0.00001 -0.00007 -0.00006 -0.00001 -0.00003 0.00009 -0.00009 0.00004 -0.00003 0.00001 0.00003 -0.00006 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00007 -0.00006 0.00010 -0.00005 0.00001 0.00013 -0.00008 -0.00003 -0.00010 0.00008 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00007 -0.00001 0.00007 -0.00001 -0.00011 0.00011 -0.00002 0.00003 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00006 -0.00001 -0.00005 -0.00009 0.00008 0.00000 -0.00003 -0.00002 0.00006 0.00002 -0.00009 0.00007 -0.00023 -0.00022 0.00032 -0.00028 0.00006 0.00008 0.00022 0.00016 0.00018 0.00032 0.00020 0.00022 0.00036 0.00008 0.00008 0.00006 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00006 0.00011 0.00006 0.00009 0.00018 0.00013 0.00016 0.00014 0.00009 0.00011 -0.00066 -0.00018 -0.00079 -0.00031 -0.00080 -0.00032 -0.00037 -0.00030 -0.00026 -0.00032 -0.00025 -0.00021 -0.00042 -0.00035 -0.00031 -0.00018 -0.00019 -0.00015 -0.00018 -0.00018 -0.00014 -0.00014 -0.00015 -0.00011 0.00077 0.00023 0.00080 0.00026 0.00082 0.00028 -0.00022 -0.00037 -0.00021 -0.00036 -0.00022 -0.00037 0.00036 0.00043 0.00032 0.00039 0.00032 0.00039 -0.00003 -0.00011 0.00012 0.00005 0.00014 0.00017 0.00005 -0.00019 0.00007 0.00022 -0.00001 0.00056 -0.00007 0.00012 0.00009 -0.00008 -0.00007 -0.00006 0.00003 -0.00005 0.00002 -0.00007 0.00002 0.00001 0.00000 -0.00006 -0.00002 -0.00001 0.00002 0.00022 -0.00003 0.00004 0.00002 0.00010 -0.00017 0.00003 0.00004 0.00006 -0.00011 0.00005 -0.00027 0.00023 -0.00003 -0.00013 0.00018 0.00000 -0.00005 0.00004 -0.00009 0.00026 -0.00014 0.00000 -0.00001 -0.00003 -0.00012 0.00017 -0.00005 -0.00012 0.00004 0.00009 0.00004 -0.00005 0.00002 0.00020 0.00027 -0.00003 -0.00011 -0.00018 -0.00015 -0.00004 0.00009 -0.00004 0.00004 -0.00003 -0.00002 0.00029 0.00016 0.00001 0.00033 0.00016 0.00026 0.00052 0.00003 0.00013 0.00039 -0.00004 0.00006 0.00032 0.00040 0.00049 0.00041 0.00048 0.00057 0.00050 0.00046 0.00054 0.00047 0.00052 0.00052 0.00043 0.00045 0.00045 0.00036 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0.00002 0.00006 -0.00012 0.00005 0.00006 -0.00006 0.00033 0.00005 0.00022 0.00034 0.00074 0.00019 0.00031 0.00071 0.00016 0.00028 0.00068 0.00048 0.00057 0.00047 0.00049 0.00057 0.00048 0.00042 0.00051 0.00041 0.00063 0.00058 0.00051 0.00063 0.00058 0.00052 0.00072 0.00067 0.00061 -0.00100 -0.00077 -0.00123 -0.00101 -0.00139 -0.00117 -0.00111 -0.00121 -0.00112 -0.00096 -0.00106 -0.00097 -0.00122 -0.00133 -0.00123 -0.00090 -0.00101 -0.00100 -0.00108 -0.00118 -0.00117 -0.00103 -0.00114 -0.00113 0.00132 0.00106 0.00161 0.00136 0.00159 0.00133 -0.00076 -0.00108 -0.00075 -0.00107 -0.00074 -0.00107 0.00113 0.00156 0.00149 0.00193 0.00113 0.00156 -0.00014 -0.00059 0.00019 -0.00025 2.45410 1.97049 2.25426 2.97291 2.93577 2.91515 2.09539 2.92698 2.97658 2.77970 2.93287 2.08904 2.08563 2.91063 2.08820 2.09423 2.86388 2.09728 2.09611 2.86050 2.09801 2.08848 2.56439 2.07532 2.07532 1.97351 1.78544 1.99343 1.87356 2.03133 1.87806 1.89264 1.79427 1.94357 1.94543 1.86885 1.98170 1.92560 1.80900 1.92579 1.94798 1.93957 1.96449 1.87765 1.84011 1.98857 1.92867 1.94613 1.88995 1.86913 2.12423 2.27299 1.88574 1.98904 1.91279 1.90438 1.89394 1.91650 1.84140 1.98297 1.89908 1.88790 1.90939 1.94013 1.83838 2.15969 2.03771 2.08528 2.16150 2.03093 2.09063 3.10416 3.14295 -3.10260 0.01317 -0.67393 1.32176 -2.80276 -2.88423 -0.88854 1.27013 1.30011 -2.98738 -0.82872 0.72440 -1.35348 2.84296 2.90998 0.83210 -1.25464 -1.24630 2.95900 0.87226 0.64056 -1.48541 2.78951 -1.43527 2.72194 0.71367 2.72871 0.60274 -1.40553 -2.78487 0.37746 1.44893 -1.67193 -0.68080 2.48153 0.69451 -1.43713 2.85746 2.64331 0.51167 -1.47692 -1.47538 2.67617 0.68757 -0.49214 -2.63172 1.54625 1.57624 -0.56334 -2.66856 -2.59959 1.54402 -0.56121 -3.05201 0.06648 -0.88544 2.23304 1.16665 -1.99805 -0.21016 2.96557 1.92618 -1.18128 -2.35249 0.82323 -0.29092 2.86794 1.83499 -1.28934 -2.42524 0.73362 0.03515 -3.12428 -3.14146 -0.01769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000022 0.003614 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.284169e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 7 24 12 4 5 8 13 7 9 12 6 14 15 7 16 17 10 18 19 11 20 21 11 22 23 1.2986 1.0427 1.1929 1.5733 1.5535 1.5425 1.1089 1.5486 1.5752 1.4709 1.552 1.1055 1.1037 1.5403 1.105 1.1082 1.5155 1.1099 1.1092 1.5137 1.1102 1.1052 1.357 1.0982 1.0982 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 4 4 5 5 8 3 3 3 7 7 9 3 3 3 6 6 14 5 5 5 7 7 16 1 1 4 3 3 3 10 10 18 4 4 4 11 11 20 8 8 11 9 9 10 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 24 5 8 13 8 13 13 7 9 12 9 12 12 6 14 15 14 15 15 7 16 17 16 17 17 4 6 6 10 18 19 18 19 19 11 20 21 20 21 21 11 22 22 10 23 23 113.0601 102.2998 114.2155 107.3419 116.3846 107.6092 108.4419 102.8014 111.3477 111.4756 107.0763 113.5646 110.3112 103.651 110.3468 111.6023 111.1292 112.5597 107.5779 105.4358 113.9198 110.5168 111.5057 108.283 107.0959 121.7223 130.2164 108.0486 113.9689 109.5939 109.1078 108.5105 109.8122 105.5038 113.6009 108.7944 108.1736 109.4117 111.167 105.3402 123.7457 116.7487 119.4766 123.8411 116.3705 119.7814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 2 12 4 18 -1 177.8518 -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 24 24 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 5 5 5 13 13 13 3 3 9 9 12 12 3 3 3 7 7 7 12 12 12 3 3 3 14 14 14 15 15 15 5 5 16 16 17 17 3 3 18 18 19 19 4 4 20 20 21 21 8 8 22 1 1 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 6 7 9 12 7 9 12 7 9 12 6 14 15 6 14 15 6 14 15 10 18 19 10 18 19 10 18 19 1 6 1 6 1 6 11 20 21 11 20 21 11 20 21 7 16 17 7 16 17 7 16 17 1 4 1 4 1 4 11 22 11 22 11 22 10 23 10 23 10 23 9 23 9 -177.7848 0.7517 -38.6262 75.7119 -160.6284 -165.2654 -50.9274 72.7323 74.4814 -171.1805 -47.5208 41.4773 -77.5812 162.8628 166.7017 47.6432 -71.9129 -71.4321 169.5094 49.9533 36.6655 -85.1408 159.7975 -82.2713 155.9224 40.8607 156.3022 34.4959 -80.5658 -159.5042 21.6711 83.088 -95.7367 -38.9272 142.2481 39.8559 -82.2718 163.7845 151.5053 29.3777 -84.566 -84.4631 153.4093 39.4656 -28.1459 -150.7286 88.6504 90.3735 -32.2092 -152.8302 -148.8865 88.5308 -32.0902 -174.9428 3.748 -50.8246 127.8662 66.7529 -114.5563 -11.9977 169.9766 110.405 -67.6208 -134.7455 47.2287 -16.7335 164.2313 105.0514 -73.9838 -139.021 41.9438 2.0219 -178.9741 -180.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:10,11,8,5,6,9,12,3,7,4,2,1/CRV:1.3,2.3,7.2,9.3,11.1,12.2/rA:24N2N1CCCCC3CCC3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s3;s4;s8;s9s10;s2s4;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678209 0.000000 3.638173 3.469324 0.000000 2.466854 2.620269 1.564572 0.000000 3.702394 4.782259 1.544401 2.448668 0.000000 2.534267 4.729535 2.448923 2.491353 1.538034 0.000000 1.277828 3.516375 2.436315 1.546010 2.446783 1.518803 0.000000 4.986556 4.047872 1.531469 2.606502 2.585924 3.835660 3.827575 0.000000 3.152131 3.470505 2.608341 1.547606 3.206441 3.355356 2.498013 3.010912 0.000000 5.275431 4.367286 2.558420 2.912948 3.425913 4.501753 4.253746 1.495950 2.498957 0.000000 4.606753 4.121163 2.922231 2.553925 3.665342 4.340610 3.794693 2.502359 1.494346 1.334745 0.000000 2.915684 1.154458 2.478936 1.465914 3.709066 3.678889 2.499645 3.244320 2.470788 3.574467 3.274028 0.000000 3.896186 3.298127 1.120159 2.185789 2.169876 2.834033 2.827352 2.153936 3.527912 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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 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|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 1.15969 0.83042 0.88388 0.75338 0.93537 1.15015 0.86909 0.04426 0.32060 0.28764 1.16034 0.82967 0.94589 0.72855 0.83075 1.04899 0.87174 0.20882 0.15951 0.20098 1.17434 0.81405 0.72051 0.61279 0.87849 0.84509 0.88940 0.05134 0.05480 0.13042 1.17428 0.81383 0.72704 0.55702 0.89675 0.84548 0.88412 -0.05427 -0.02444 -0.13073 1.17427 0.81420 0.72314 0.63299 0.86451 0.88435 0.92207 0.11966 0.13333 0.24264 1.17424 0.81417 0.72375 0.62624 0.89272 0.87852 0.92022 0.12996 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8.9303 6.6405 11.1451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:10,11,8,5,6,9,12,3,7,4,2,1/CRV:1.3,2.3,7.2,9.3,11.1,12.2/rA:24N2N1CCCCC3CCC3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s3;s4;s8;s9s10;s2s4;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.748773 0.000000 3.661292 3.538038 0.000000 2.489803 2.663276 1.573328 0.000000 3.737801 4.873545 1.553538 2.435202 0.000000 2.577192 4.832577 2.441344 2.499710 1.551976 0.000000 1.298604 3.589820 2.439886 1.548552 2.460421 1.540302 0.000000 5.025071 3.992555 1.542519 2.616410 2.631104 3.876567 3.855699 0.000000 3.216266 3.536497 2.600203 1.575223 3.081596 3.323372 2.512354 3.042209 0.000000 5.347616 4.324664 2.564252 2.940829 3.383850 4.532497 4.299179 1.515489 2.533933 0.000000 4.683187 4.128651 2.921497 2.584951 3.558331 4.338672 3.830521 2.534393 1.513722 1.357038 0.000000 2.944435 1.192870 2.516599 1.470870 3.750267 3.730515 2.526392 3.200275 2.500659 3.544114 3.271629 0.000000 3.844086 3.445740 1.108851 2.178289 2.164556 2.731779 2.755753 2.165889 3.532528 3.462183 3.930163 2.646142 0.000000 4.188168 5.396110 2.197716 2.814075 1.105510 2.206291 2.976487 2.817114 2.853834 3.091585 3.120488 4.233041 3.084485 0.000000 4.634765 5.645847 2.212264 3.420236 1.103685 2.222844 3.394769 3.013295 4.145560 3.995921 4.434670 4.600938 2.458237 1.782481 0.000000 2.915855 5.729754 3.400122 3.311269 2.240615 1.105012 2.200342 4.716460 3.749272 5.161408 4.804087 4.607616 3.813822 2.464531 2.807025 0.000000 2.949649 5.126137 2.933426 3.188909 2.200555 1.108237 2.161421 4.410899 4.286770 5.318992 5.278456 4.157983 2.795687 3.084725 2.431305 1.780237 0.000000 5.460289 3.628134 2.181600 3.074380 3.531816 4.621237 4.406789 1.109859 3.690803 2.143939 3.175257 3.145882 2.349310 3.879697 3.832233 5.565225 5.002529 0.000000 5.802078 5.037050 2.174822 3.533759 2.751037 4.211393 4.553774 1.109202 3.925007 2.160216 3.319286 4.244415 2.633412 2.874693 2.740453 4.977363 4.653425 1.766421 0.000000 3.199038 4.501492 3.019269 2.200174 2.915169 2.993146 2.507026 3.633321 1.110216 3.152959 2.154301 3.401596 3.996908 2.445062 3.979846 3.100250 4.070580 4.470260 4.309926 0.000000 3.208016 3.386725 3.523980 2.188329 4.093331 4.065560 2.939128 3.962396 1.105201 3.347781 2.172785 2.583849 4.318391 3.912526 5.176588 4.421347 4.976927 4.428524 4.926125 1.761607 0.000000 6.439430 5.155850 3.552680 4.030960 4.301082 5.557294 5.395378 2.236286 3.522608 1.098223 2.124696 4.512058 4.364798 3.915944 4.762350 6.147263 6.326524 2.619759 2.520421 4.085568 4.235499 0.000000 5.427318 4.867438 4.016706 3.565624 4.540124 5.264734 4.714407 3.525609 2.230284 2.127921 1.098203 4.131393 5.027295 3.946875 5.408559 5.592731 6.259207 4.095324 4.214496 2.667449 2.506913 2.442966 0.000000 1.042676 4.727737 4.364784 3.396701 4.130333 2.710276 1.958131 5.811318 4.072072 6.195014 5.542346 3.951094 4.481621 4.586617 4.909259 2.756161 2.885984 6.309682 6.480306 3.833657 4.106466 7.287745 6.267640 0.000000 1.2609289 0.9649115 0.7493184 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4512 LenP2D= 16293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.66D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.801444475297 -496.826597806548 -0.025153331251 -496.950039780420 -0.123441973872 -496.486731863934 0.463307916486 -496.974608005659 -0.487876141725 -497.022276615276 -0.047668609617 -497.022421571069 -0.000144955793 -497.022450653263 -0.000029082194 -497.022455505491 -0.000004852228 -497.022519640237 -0.000064134746 -497.022519645340 -0.000000005103 -497.022519739157 -0.000000093817 -497.022519799391 -0.000000060233 -497.022519817019 -0.000000017628 -497.022519817552 -0.000000000533 -497.022519817551 0.000000000001 -497.022519817558 -0.000000000007 -497.022519818 17 4.948825920190e+02 -2.527314839775e+03 8.491299955802e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.04978229e-01 2.36394149e+00 2.54164848e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000468880 -0.029641410 0.007061587 0.009115980 -0.079886481 -0.034134203 0.002336008 0.001843004 -0.008230888 0.005135097 -0.002194227 -0.008499896 -0.003643238 0.005220627 0.001295718 0.002467557 0.012261707 -0.000758074 -0.003566991 0.006718838 -0.005198368 -0.002571973 -0.002932382 -0.014236820 0.005356130 0.000378752 0.012530883 -0.012937692 0.005470564 -0.012129228 0.003693657 -0.006555522 0.016745535 -0.008328408 0.074070331 0.033724988 -0.000254578 0.001622623 0.007478338 -0.000778362 -0.001418810 0.001215304 -0.001125870 0.000439843 -0.001804989 0.002397578 -0.000302039 0.001354661 0.001025318 -0.002238149 -0.000418606 -0.001019637 0.002242929 0.001243229 0.000834641 -0.000641342 -0.000398738 0.001107091 -0.001306930 -0.000981186 0.000257944 0.004099894 -0.002639842 -0.005231981 -0.001534908 0.003281628 -0.005559036 -0.000515932 0.002788236 0.010821887 0.014799019 0.000710730 0.079886481 0.015516723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.031517654788 -497.031534379130 -0.000016724342 -497.031534362688 0.000000016442 -497.031534475870 -0.000000113183 -497.031534560423 -0.000000084553 -497.031534566028 -0.000000005605 -497.031534566629 -0.000000000602 -497.031534566646 -0.000000000017 -497.031534566651 -0.000000000005 -497.031534567 9 4.943821045236e+02 -2.517934077259e+03 8.447028898144e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -14.003637 -13.998134 -9.969971 -9.959238 -9.936687 -9.928693 -9.923836 -9.921629 -9.915463 -9.911370 -9.909167 -9.908637 -0.853898 -0.824603 -0.789915 -0.731822 -0.704524 -0.676388 -0.616646 -0.585383 -0.546394 -0.537893 -0.494481 -0.459776 -0.443884 -0.420722 -0.404922 -0.399461 -0.391158 -0.380237 -0.367958 -0.357817 -0.348937 -0.332296 -0.318802 -0.305885 -0.294888 -0.289254 -0.281074 -0.276331 -0.266287 -0.221712 -0.216085 -0.057846 -0.024890 -0.005441 -0.000978 0.061020 0.064066 0.074731 0.094795 0.099475 0.117531 0.120339 0.130110 0.131660 0.143680 0.146465 0.153984 0.160070 0.165411 0.171567 0.183054 0.190633 0.196600 0.207711 0.226118 0.240390 0.254347 0.267829 0.273380 0.279743 0.287100 0.300551 0.306588 0.326241 0.328844 0.350959 0.353395 0.369078 0.372063 0.384252 0.385261 0.407589 0.410744 0.417023 0.424689 0.432316 0.446505 0.464426 0.473835 0.485275 0.497554 0.509365 0.519555 0.557723 0.572848 0.584207 0.604639 0.620767 0.640287 0.652355 0.680597 0.702662 0.717438 0.738953 0.768032 0.817053 0.841557 0.887021 0.903359 0.908589 0.947314 0.950235 0.983675 0.992107 1.002002 1.039197 1.050920 1.093031 1.113962 1.152499 1.164335 1.176980 1.206195 1.221113 1.294334 1.336518 1.377327 1.400494 1.457996 1.520953 22.369348 22.479302 22.556980 22.575696 22.610799 22.624036 22.659305 22.669611 22.688468 22.713515 31.498444 31.532646 22.047903 22.046506 15.955662 15.956963 15.947630 15.958111 15.956490 15.956672 15.957279 15.956934 15.955533 15.957934 1.780975 2.198427 1.548438 1.459467 1.500830 1.498318 1.538461 1.458181 1.368225 1.399398 1.271228 1.070094 1.318658 1.027384 1.113267 1.347225 1.068401 1.291726 1.210216 1.188807 1.333912 1.225560 1.342503 1.389974 1.378993 1.793419 1.476229 1.517970 1.509387 1.150018 1.761743 1.739533 1.381085 1.811966 1.802504 1.198031 1.195143 1.097544 1.236361 1.269601 1.266024 1.318800 1.229710 1.203537 1.272674 1.336117 1.543826 1.270414 1.254996 1.244862 1.235397 1.418133 1.293926 1.487187 1.394724 1.333159 1.411935 1.593045 1.653538 1.440937 1.323560 1.686677 1.594616 1.480720 1.600429 1.575969 1.904709 1.703453 1.478426 2.258334 1.886869 1.906735 1.619898 2.273521 1.958380 1.922586 1.893682 1.986646 1.781152 2.007765 1.981553 1.779460 2.653553 1.972598 2.100598 2.219006 2.138707 2.307259 2.091668 1.823312 2.085586 2.038940 2.065400 2.282434 2.086927 3.302474 2.858016 3.307449 3.096621 2.955674 2.784645 3.060132 3.165938 3.142051 2.973306 3.094691 2.787046 2.762061 2.729566 2.675457 2.653243 2.795666 2.935747 2.783032 3.076538 3.482317 3.153787 3.072663 3.285723 3.429488 57.413870 57.403898 57.412871 57.413487 57.405266 57.405537 57.383376 57.387206 57.395842 57.382608 80.060511 80.065912 4.943821045236D+02 PT1269.100S 2018-04-21T12:14:48.000+02:00 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.234480 0.014765 -0.171227 0.310921 -0.511172 -0.500392 -0.064457 -0.488704 -0.540436 -0.192912 -0.205071 -0.244110 0.253115 0.236099 0.232770 0.241622 0.248276 0.236753 0.218934 0.231681 0.259893 0.215706 0.217167 0.235260 0.00000 -9.92869 -9.92384 -9.92163 -9.91546 -9.91137 -9.90917 -9.90864 -0.85390 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22.47930 22.55698 22.57570 22.61080 22.62404 22.65930 22.66961 22.68847 22.71351 31.49844 31.53265 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 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 -14.00364 -13.99813 -9.96997 -9.95924 -9.93669 -9.92869 -9.92384 -9.92163 -9.91546 -9.91137 -9.90917 -9.90864 -0.85390 -0.82460 -0.78992 -0.73182 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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 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|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 1.15985 0.83025 0.89457 0.79163 0.92235 1.12287 0.85809 0.07237 0.29775 0.28998 1.16044 0.82963 0.95244 0.75621 0.82200 1.03051 0.85698 0.22498 0.16786 0.21686 1.17436 0.81406 0.72111 0.61675 0.87666 0.83637 0.89118 0.05477 0.05697 0.11191 1.17431 0.81385 0.72524 0.56698 0.89211 0.84062 0.87766 -0.04514 -0.03004 -0.10262 1.17428 0.81420 0.72257 0.64348 0.85617 0.88267 0.92259 0.11165 0.13925 0.23708 1.17427 0.81418 0.72310 0.63692 0.88493 0.86770 0.92220 0.12377 0.12518 0.21646 1.17461 0.81383 0.77662 0.39198 0.87574 0.87639 0.73243 0.02387 0.18295 0.21266 1.17424 0.81419 0.72215 0.67832 0.86304 0.92490 0.89536 0.07858 0.19615 0.13933 1.17429 0.81412 0.72439 0.69442 0.87472 0.93963 0.85244 0.09434 0.23925 0.11991 1.17445 0.81420 0.75135 0.51085 0.92840 0.76535 0.88770 0.10895 0.23893 0.00787 1.17443 0.81418 0.75038 0.51081 0.88152 0.77795 0.92794 0.02401 0.23694 0.10270 1.17463 0.81361 0.78579 0.32965 0.78277 0.92781 0.79991 0.23073 0.14374 0.23221 0.51586 0.23703 0.51396 0.24763 0.51418 0.25490 0.50960 0.25027 0.50705 0.24776 0.50872 0.24957 0.50971 0.27597 0.51004 0.25664 0.50862 0.23126 0.51521 0.27419 0.51431 0.27409 0.50365 0.26781 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.239711 -0.017891 -0.154141 0.287031 -0.503954 -0.488717 -0.061088 -0.486254 -0.527506 -0.188042 -0.200858 -0.220833 0.247109 0.238414 0.230920 0.240131 0.245182 0.241707 0.214317 0.233324 0.260114 0.210606 0.211600 0.228539 0.00000 -4.55764025e-01 2.43578047e+00 2.25482392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1584 6.1911 0.5731 6.3246 -67.5185 -82.3698 -68.3052 8.3783 0.3059 -4.5671 5.2126 -9.6386 4.4260 8.3783 0.3059 -4.5671 7.6068 33.4793 2.9528 -1.1859 15.1504 -1.5523 -3.2634 1.4070 11.9014 4.2152 -1027.4115 -944.0667 -418.9910 36.9772 -3.5895 7.4853 -36.8363 -23.1050 -2.4914 -342.5662 -254.4404 -214.7005 7.5255 5.4804 8.1166 0 -497.0315346 8.09E-9 4.177E-5 3.8754688,-7.1660888,3.29062,6.2290841,0.2274025,-3.3955125 C01 [X(C10H12N2)] -0.455764 2.4357805 0.2254824 @ 0.000008745 -0.000109365 0.000026301 -0.000005281 -0.000055732 -0.000001846 0.000048593 -0.000070698 0.000059513 -0.000197328 -0.000008449 0.000048227 -0.000022122 0.000045382 -0.000048127 0.000018169 -0.000005554 -0.000013493 0.000071389 0.000116932 -0.000028103 -0.000055295 -0.000032400 -0.000052355 0.000038105 0.000030303 -0.000067299 -0.000001559 0.000005208 0.000001455 -0.000011269 -0.000007788 0.000001413 0.000028344 0.000021551 -0.000018493 0.000010887 0.000012752 0.000007731 0.000017849 -0.000023631 -0.000033301 0.000018861 -0.000007600 0.000015058 0.000029662 -0.000001629 0.000004321 -0.000012539 -0.000013694 0.000016251 0.000002659 0.000016235 0.000016511 -0.000007849 0.000006187 -0.000007285 -0.000015648 -0.000012092 0.000030976 -0.000025664 0.000018083 -0.000002667 -0.000000011 0.000006645 0.000002919 -0.000013648 0.000038625 0.000009647 0.000074950 0.000030730 0.000032645 148.12040000000002 AuxInfo=1/0/N:10,11,8,5,6,9,12,3,7,4,2,1/CRV:1.3,2.3,7.2,9.3,11.1,12.2/rA:24N2N1CCCCC3CCC3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s3;s4;s8;s9s10;s2s4;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000297711 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:10,11,8,5,6,9,12,3,7,4,2,1/CRV:1.3,2.3,7.2,9.3,11.1,12.2/rA:24N2N1CCCCC3CCC3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s3;s4;s8;s9s10;s2s4;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11576.inp" -scrdir="/scratch/" chk=000297711-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 000297711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000230 0.000067 0.032056 0.008672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.809552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.8175581020 144 336 144 43 43 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 24 24 24 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 0 148.12040000000002 AuxInfo=1/0/N:10,11,8,5,6,9,12,3,7,4,2,1/CRV:1.3,2.3,7.2,9.3,11.1,12.2/rA:24N2N1CCCCC3CCC3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s3;s4;s8;s9s10;s2s4;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.748773 0.000000 3.661292 3.538038 0.000000 2.489802 2.663276 1.573329 0.000000 3.737801 4.873545 1.553538 2.435202 0.000000 2.577192 4.832576 2.441343 2.499709 1.551976 0.000000 1.298604 3.589819 2.439886 1.548551 2.460422 1.540302 0.000000 5.025071 3.992555 1.542519 2.616410 2.631103 3.876567 3.855699 0.000000 3.216266 3.536497 2.600203 1.575223 3.081596 3.323372 2.512354 3.042209 0.000000 5.347615 4.324664 2.564253 2.940829 3.383850 4.532497 4.299178 1.515489 2.533933 0.000000 4.683188 4.128650 2.921497 2.584952 3.558331 4.338672 3.830521 2.534392 1.513723 1.357037 0.000000 2.944435 1.192869 2.516599 1.470870 3.750268 3.730515 2.526393 3.200275 2.500660 3.544114 3.271629 0.000000 3.844087 3.445739 1.108850 2.178288 2.164557 2.731779 2.755753 2.165888 3.532528 3.462183 3.930163 2.646142 0.000000 4.188168 5.396110 2.197716 2.814075 1.105510 2.206292 2.976487 2.817114 2.853834 3.091585 3.120489 4.233042 3.084485 0.000000 4.634765 5.645847 2.212263 3.420235 1.103684 2.222844 3.394770 3.013295 4.145560 3.995921 4.434670 4.600938 2.458237 1.782481 0.000000 2.915855 5.729754 3.400122 3.311270 2.240616 1.105012 2.200342 4.716460 3.749272 5.161408 4.804087 4.607617 3.813822 2.464531 2.807025 0.000000 2.949649 5.126137 2.933426 3.188909 2.200556 1.108238 2.161422 4.410899 4.286770 5.318992 5.278456 4.157983 2.795688 3.084726 2.431305 1.780237 0.000000 5.460289 3.628134 2.181599 3.074380 3.531816 4.621236 4.406789 1.109858 3.690803 2.143939 3.175256 3.145881 2.349309 3.879697 3.832232 5.565224 5.002529 0.000000 5.802078 5.037049 2.174821 3.533759 2.751036 4.211392 4.553774 1.109201 3.925007 2.160217 3.319285 4.244415 2.633411 2.874693 2.740453 4.977363 4.653425 1.766421 0.000000 3.199038 4.501492 3.019269 2.200174 2.915169 2.993146 2.507026 3.633320 1.110215 3.152959 2.154302 3.401597 3.996907 2.445062 3.979846 3.100250 4.070580 4.470259 4.309926 0.000000 3.208016 3.386725 3.523980 2.188329 4.093332 4.065560 2.939128 3.962397 1.105201 3.347780 2.172786 2.583850 4.318391 3.912526 5.176588 4.421348 4.976928 4.428524 4.926125 1.761607 0.000000 6.439430 5.155850 3.552680 4.030960 4.301082 5.557294 5.395378 2.236286 3.522608 1.098224 2.124696 4.512058 4.364797 3.915944 4.762350 6.147263 6.326524 2.619758 2.520421 4.085568 4.235499 0.000000 5.427318 4.867438 4.016706 3.565624 4.540124 5.264734 4.714406 3.525609 2.230284 2.127921 1.098203 4.131393 5.027294 3.946875 5.408559 5.592732 6.259207 4.095324 4.214496 2.667448 2.506912 2.442966 0.000000 1.042675 4.727737 4.364783 3.396700 4.130334 2.710276 1.958131 5.811318 4.072072 6.195014 5.542347 3.951094 4.481621 4.586618 4.909259 2.756162 2.885984 6.309681 6.480306 3.833657 4.106466 7.287745 6.267640 0.000000 C10H12N2 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 0 148.12040000000002 AuxInfo=1/0/N:10,11,8,5,6,9,12,3,7,4,2,1/CRV:1.3,2.3,7.2,9.3,11.1,12.2/rA:24N2N1CCCCC3CCC3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s3;s4;s8;s9s10;s2s4;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2609289 0.9649115 0.7493184 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= 4656 NPrTT= 23724 LenC2= 4512 LenP2D= 16293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.66D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.826456804512 -496.837669065454 -0.011212260943 -496.944118022238 -0.106448956784 -496.597670792364 0.346447229874 -497.002438588435 -0.404767796071 -497.030778622709 -0.028340034274 -497.031405118791 -0.000626496083 -497.031433513943 -0.000028395152 -497.031438815312 -0.000005301369 -497.031547104504 -0.000108289193 -497.031546707457 0.000000397048 -497.031547309897 -0.000000602441 -497.031547316567 -0.000000006670 -497.031547362374 -0.000000045807 -497.031547364668 -0.000000002294 -497.031547364724 -0.000000000056 -497.031547364732 -0.000000000009 -497.031547364738 -0.000000000005 -497.031547365 18 4.943821165579e+02 -2.517934149518e+03 8.447029274938e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033366. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 1.38D+02 5.06D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 1.10D+02 2.86D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 7.19D-01 7.88D-02. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 5.32D-04 4.34D-03. 40 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 7.28D-08 4.79D-05. 4 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 3.97D-12 1.76D-07. 1 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 1.03D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.227 -3.217 109.836 -7.260 2.204 95.537 187.627 -16.788 203.038 -25.701 2.006 179.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT999.500S 2018-04-21T12:19:05.000+02:00 -14.00364 -13.99814 -9.96997 -9.95924 -9.93669 -9.92869 -9.92384 -9.92163 -9.91545 -9.91137 -9.90917 -9.90864 -0.85390 -0.82460 -0.78992 -0.73182 -0.70452 -0.67639 -0.61664 -0.58538 -0.54639 -0.53790 -0.49448 -0.45978 -0.44389 -0.42072 -0.40492 -0.39946 -0.39116 -0.38024 -0.36796 -0.35781 -0.34893 -0.33230 -0.31880 -0.30588 -0.29489 -0.28926 -0.28108 -0.27633 -0.26629 -0.22171 -0.21609 -0.05785 -0.02489 -0.00544 -0.00098 0.06102 0.06406 0.07473 0.09479 0.09948 0.11753 0.12034 0.13011 0.13166 0.14368 0.14647 0.15398 0.16007 0.16541 0.17157 0.18305 0.19064 0.19660 0.20771 0.22612 0.24039 0.25435 0.26784 0.27338 0.27975 0.28709 0.30056 0.30658 0.32624 0.32884 0.35096 0.35338 0.36909 0.37206 0.38425 0.38526 0.40760 0.41074 0.41703 0.42469 0.43231 0.44650 0.46443 0.47383 0.48528 0.49756 0.50938 0.51955 0.55773 0.57286 0.58420 0.60466 0.62077 0.64027 0.65235 0.68057 0.70264 0.71742 0.73893 0.76799 0.81705 0.84154 0.88703 0.90337 0.90859 0.94731 0.95024 0.98367 0.99211 1.00200 1.03920 1.05092 1.09303 1.11398 1.15251 1.16434 1.17699 1.20621 1.22112 1.29433 1.33650 1.37734 1.40049 1.45799 1.52094 22.36935 22.47930 22.55699 22.57570 22.61080 22.62404 22.65931 22.66962 22.68847 22.71351 31.49844 31.53264 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.239675 -0.017871 -0.153951 0.286932 -0.504006 -0.488597 -0.061190 -0.486249 -0.527411 -0.188004 -0.200955 -0.220908 0.247052 0.238403 0.230920 0.240117 0.245162 0.241700 0.214311 0.233336 0.260117 0.210620 0.211613 0.228533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.011142 -0.017871 0.093101 0.286932 -0.034683 -0.003318 -0.061190 -0.030238 -0.033958 0.022616 0.010658 -0.220908 0.00000 1.74223968e-01 -2.44837195e+00 4.07302154e-01 1.18227424e+02 -3.21737674e+00 1.09835872e+02 -7.26041005e+00 2.20429297e+00 9.55367007e+01 -18.1172 -0.0007 -0.0007 0.0002 7.9024 9.4032 69.7065 85.1798 119.8844 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.6279 85.1703 119.8747 160.6785 179.2355 221.7098 277.2424 364.7890 378.9163 407.3445 475.0364 505.0145 523.6606 548.8710 571.5068 619.9323 639.5272 657.9829 792.4054 828.4063 852.0404 877.5789 891.8371 908.9867 930.3941 956.4590 975.6882 1000.0185 1007.2488 1028.5084 1051.9441 1076.3010 1090.4214 1110.4522 1148.5285 1180.0531 1201.2210 1229.3173 1234.9820 1261.7957 1284.8439 1290.0190 1307.6404 1324.8684 1334.2647 1352.8381 1384.0250 1442.0150 1455.1362 1457.6871 1484.4192 1651.1085 1685.1404 2194.0257 2961.4432 2964.1121 2989.1681 2990.2628 3004.6172 3010.9760 3040.6349 3053.6515 3077.2470 3103.1837 3133.7770 3304.5966 3.7879 3.2925 5.6844 4.0086 2.1727 3.3115 2.7998 2.7340 2.8146 6.0930 5.1920 3.2308 3.9223 3.7341 4.1881 4.3364 3.7423 1.2536 1.6698 3.3839 1.8590 1.8013 1.9565 2.1662 2.4918 2.4362 1.2381 2.3823 2.1045 2.7736 2.1049 2.0912 1.8092 1.6471 1.3745 1.2905 1.3097 1.2529 1.4061 1.5243 1.3931 1.5145 1.6008 1.7658 1.6097 1.4134 1.5984 1.0809 1.0847 1.0821 1.0850 8.3992 6.5311 12.6482 1.0625 1.0675 1.0647 1.0808 1.0946 1.0669 1.0924 1.0984 1.1041 1.0841 1.0994 1.0763 0.0108 0.0141 0.0481 0.0610 0.0411 0.0959 0.1268 0.2144 0.2381 0.5957 0.6903 0.4855 0.6337 0.6628 0.8059 0.9819 0.9018 0.3198 0.6178 1.3682 0.7952 0.8174 0.9168 1.0546 1.2709 1.3131 0.6944 1.4037 1.2580 1.7286 1.3723 1.4273 1.2674 1.1966 1.0683 1.0588 1.1134 1.1156 1.2636 1.4299 1.3550 1.4849 1.6127 1.8262 1.6884 1.5240 1.8039 1.3243 1.3532 1.3547 1.4086 13.4908 10.9272 35.8725 5.4903 5.5262 5.6052 5.6939 5.8224 5.6988 5.9508 6.0347 6.1599 6.1508 6.3614 6.9252 1.2098 1.8081 1.5685 1.0440 0.8598 0.3251 4.6650 0.9327 1.9655 2.7363 0.9134 3.2095 0.8827 10.3175 2.9713 4.2562 2.0365 50.7382 3.9806 6.0053 22.8447 14.9672 19.6159 2.4734 11.9288 37.8679 0.0656 2.7183 17.1471 24.4877 4.8783 10.6509 13.0467 3.7943 4.8808 14.7672 4.3059 0.3510 28.6208 8.0255 0.3683 15.1334 3.1137 9.2162 2.0166 0.7701 0.4072 12.6792 14.0380 11.3439 12.0294 74.4742 3.7683 14.5821 17.6735 31.6450 13.3283 28.1084 8.1102 38.3868 9.3716 12.3722 32.8656 5.8478 48.4164 10.5338 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.09 -0.04 0.30 -0.05 -0.05 -0.12 0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.06 0.00 -0.08 -0.07 0.05 -0.24 0.01 0.00 0.02 0.04 -0.07 0.08 -0.01 0.04 0.00 0.01 0.02 0.07 0.00 0.08 0.03 -0.01 -0.03 -0.06 0.10 0.03 -0.01 -0.18 -0.02 -0.02 0.00 0.00 -0.07 -0.26 -0.06 -0.43 0.08 0.27 -0.39 0.11 -0.15 0.03 0.02 -0.11 0.18 0.01 0.04 0.00 -0.05 0.04 -0.02 0.02 0.04 0.09 -0.02 0.15 0.02 0.08 -0.03 0.33 -0.02 0.00 -0.03 0.18 -0.01 0.13 -0.03 -0.06 0.02 -0.02 -0.05 0.02 -0.06 -0.05 0.00 -0.06 -0.02 -0.02 -0.03 -0.02 -0.02 -0.02 -0.08 0.01 -0.02 -0.08 0.01 0.00 0.21 -0.08 0.01 0.21 -0.08 0.07 -0.04 0.06 -0.02 -0.05 0.02 -0.09 -0.07 0.01 -0.07 -0.05 0.00 -0.09 -0.01 -0.04 -0.05 0.00 -0.04 -0.01 -0.25 -0.15 -0.02 -0.15 0.23 0.14 -0.24 -0.08 -0.19 -0.19 0.11 0.03 0.43 -0.17 0.04 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