Gaussian 09 GINC-KIMIK2070 CBGUSER 000208163 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 194.16719999999992 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23574.inp" -scrdir="/scratch/" chk=000208163.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 000208163 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 22 23 3 4 17 5 9 6 10 7 11 8 12 8 18 19 13 20 14 21 15 24 16 25 15 26 16 27 28 29 1.492 1.0163 1.0173 1.5182 1.5227 1.1309 1.4077 1.4053 1.4066 1.4047 1.4685 1.4099 1.4683 1.4101 1.3415 1.0962 1.0956 1.3941 1.0899 1.3942 1.0901 1.3929 1.0893 1.3929 1.0893 1.4004 1.0885 1.4004 1.0884 1.0885 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 22 1 1 1 3 3 4 2 2 5 2 2 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 4 4 14 5 5 15 6 6 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 23 23 3 4 17 4 17 17 5 9 9 6 10 10 7 11 11 8 12 12 8 18 18 7 19 19 13 20 20 14 21 21 15 24 24 16 25 25 15 26 26 16 27 27 13 28 28 14 29 29 111.5459 110.241 106.8795 111.1621 113.9283 104.4362 110.0125 108.6321 108.377 122.4694 118.0648 119.4657 122.3979 118.141 119.4573 122.997 119.2938 117.7066 122.956 119.3212 117.7227 126.3521 114.1488 119.4842 126.1601 114.2866 119.5207 120.7499 119.685 119.5641 120.808 119.7025 119.4893 120.7264 119.5758 119.6955 120.6923 119.5915 119.712 119.894 120.0821 120.0235 119.8258 120.1378 120.0364 119.8673 120.1249 120.0076 119.8919 120.1133 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 22 22 22 23 23 23 1 1 4 4 17 17 1 1 3 3 17 17 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 18 18 3 3 20 20 4 4 21 21 5 5 24 24 6 6 25 25 9 9 26 26 10 10 27 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 3 4 17 3 4 17 5 9 5 9 5 9 6 10 6 10 6 10 7 11 7 11 13 20 13 20 8 12 8 12 14 21 14 21 8 18 8 18 15 24 15 24 7 19 7 19 16 25 16 25 6 19 6 19 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 11 28 11 28 12 29 12 29 -43.9472 81.0302 -160.9104 -162.5224 -37.545 80.5144 66.2929 -113.7271 -60.8545 119.1255 -179.3366 0.6433 -63.389 115.8977 62.1987 -118.5146 -179.1622 0.1245 -0.6636 179.9299 179.3567 -0.0498 -179.5901 0.7953 0.3905 -179.2241 -1.199 178.6702 179.5234 -0.6075 -179.1235 0.9757 0.1849 -179.716 38.3862 -143.0343 -142.1984 36.3811 -0.4306 -179.8774 -179.8685 0.6848 -38.2881 143.816 141.8407 -36.0551 0.7029 179.9594 -179.4211 -0.1646 0.7112 178.5071 -177.7997 -0.0038 -0.2532 179.9616 179.3619 -0.4233 0.1571 -179.8619 -179.9419 0.0391 0.5718 -179.5717 -179.9821 -0.1256 -0.3644 179.5493 -179.62 0.2937 -0.2284 179.915 179.5569 -0.2997 -0.0681 -179.9819 179.9508 0.037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 7061 LenP2D= 24270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.55D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00986 0.01038 0.01283 0.01463 0.01735 0.01760 0.01987 0.02041 0.02050 0.02068 0.02070 0.02075 0.02086 0.02091 0.02110 0.02124 0.02126 0.02142 0.02147 0.02171 0.02360 0.02481 0.02927 0.05548 0.06425 0.07307 0.15318 0.15456 0.15704 0.15902 0.15930 0.15994 0.15995 0.15997 0.15999 0.16000 0.16000 0.16017 0.16088 0.16647 0.21254 0.21998 0.22000 0.22423 0.22548 0.23528 0.23909 0.24503 0.24521 0.27259 0.29716 0.30606 0.31914 0.34100 0.34167 0.34424 0.34565 0.34813 0.34876 0.34897 0.34962 0.34978 0.34990 0.34995 0.35503 0.39511 0.40945 0.41096 0.41198 0.43884 0.44386 0.44769 0.44953 0.45034 0.45731 0.45833 0.46159 0.46508 0.49133 0.54833 RFO step: Lambda=-4.74013865D-08. 1 2 0.00022057 0.00000009 0.00000119 0.00000119 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.81326 1.94048 1.94129 2.88434 2.90539 2.09085 2.70674 2.67378 2.70987 2.67745 2.77690 2.69864 2.77258 2.69708 2.60118 2.07783 2.07793 2.66645 2.07208 2.66780 2.07427 2.65741 2.07294 2.65965 2.07337 2.67441 2.07016 2.67472 2.07047 2.07017 2.07011 1.97031 1.96302 1.94307 1.90820 1.98334 1.85082 1.98902 1.86346 1.85908 2.12461 2.07747 2.07826 2.13208 2.07033 2.07541 2.17211 2.06830 2.04258 2.16436 2.06971 2.04892 2.25382 1.99831 2.02504 2.24972 2.00229 2.02607 2.12381 2.07254 2.08643 2.12527 2.07252 2.08521 2.12337 2.07063 2.08881 2.12395 2.07100 2.08786 2.08549 2.09697 2.10048 2.08501 2.09792 2.10012 2.08565 2.09724 2.10030 2.08558 2.09730 2.10029 -0.99487 1.24895 -2.99804 3.07161 -0.96776 1.06844 1.16368 -1.89597 -1.07699 2.14655 -3.12449 0.09904 -1.10293 1.92630 1.09885 -2.15511 -3.13430 -0.10507 0.16176 -3.00183 -3.06181 0.05778 3.03529 -0.07540 -0.02656 -3.13725 -0.19305 2.97087 3.06122 -0.05805 -3.00247 0.11824 0.03047 -3.13200 0.44711 -2.81834 -2.67277 0.34497 -0.05051 3.12046 3.07072 -0.04151 -0.41852 2.83696 2.70100 -0.32670 0.04663 -3.12449 -3.07413 0.03794 -0.00792 3.01849 -3.02408 0.00233 -0.01439 -3.13208 3.09606 -0.02164 0.01097 3.13496 -3.10960 0.01440 0.01004 -3.12895 3.12197 -0.01702 -0.00550 3.13083 -3.11729 0.01904 0.02277 -3.12143 3.14042 -0.00379 -0.02362 3.12324 3.13559 -0.00073 0.00007 0.00004 0.00005 0.00000 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 0.00032 0.00034 0.00016 0.00018 0.00020 0.00022 -0.00035 -0.00030 -0.00021 -0.00016 -0.00028 -0.00023 -0.00024 -0.00018 -0.00027 -0.00020 0.00010 0.00013 0.00012 0.00014 0.00031 0.00022 0.00026 0.00017 -0.00013 -0.00016 -0.00008 -0.00011 0.00023 0.00008 0.00017 0.00001 0.00010 0.00012 0.00016 0.00018 -0.00027 -0.00017 -0.00018 -0.00008 -0.00010 -0.00013 -0.00018 -0.00021 0.00000 -0.00011 0.00016 0.00005 0.00007 0.00007 0.00004 0.00004 -0.00009 -0.00009 -0.00006 -0.00006 0.00009 0.00002 0.00007 0.00000 -0.00007 -0.00007 -0.00004 -0.00004 -0.00017 -0.00010 -0.00017 -0.00010 0.00016 0.00016 0.00017 0.00017 0.00018 0.00009 0.00010 0.00001 -0.00012 -0.00002 0.00005 0.00000 0.00004 0.00003 0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00001 -0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00034 -0.00030 -0.00016 -0.00009 -0.00008 -0.00009 0.00009 0.00008 0.00010 0.00009 -0.00001 -0.00006 0.00009 -0.00003 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-0.00002 -0.00021 -0.00006 0.00002 0.00002 0.00002 0.00005 0.00008 -0.00005 0.00009 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00051 -0.00053 -0.00022 -0.00005 0.00000 -0.00018 0.00011 0.00002 0.00008 0.00015 -0.00005 -0.00009 0.00014 -0.00005 -0.00008 0.00000 0.00007 -0.00006 0.00002 0.00005 -0.00006 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00003 0.00005 -0.00007 0.00001 0.00004 -0.00007 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00094 -0.00083 -0.00084 0.00023 0.00034 0.00033 0.00043 0.00027 0.00038 0.00022 0.00020 0.00004 -0.00040 -0.00026 -0.00038 -0.00023 -0.00024 -0.00009 -0.00023 -0.00006 -0.00007 0.00010 0.00009 0.00013 -0.00008 -0.00003 0.00022 0.00016 0.00007 0.00002 -0.00020 -0.00015 -0.00005 0.00000 0.00002 0.00017 -0.00014 0.00001 -0.00005 -0.00006 0.00011 0.00009 -0.00010 -0.00018 -0.00005 -0.00013 0.00001 0.00002 -0.00004 -0.00003 0.00005 0.00013 -0.00010 -0.00002 0.00000 0.00016 -0.00005 0.00011 0.00005 -0.00015 0.00000 -0.00019 -0.00003 0.00021 -0.00002 0.00022 0.00000 -0.00019 -0.00002 -0.00020 0.00005 -0.00019 -0.00010 -0.00034 -0.00003 0.00016 0.00017 0.00036 2.81365 1.94061 1.94143 2.88432 2.90519 2.09079 2.70676 2.67380 2.70989 2.67750 2.77698 2.69859 2.77267 2.69704 2.60120 2.07782 2.07792 2.66644 2.07210 2.66778 2.07428 2.65744 2.07296 2.65968 2.07338 2.67442 2.07017 2.67473 2.07047 2.07017 2.07011 1.96980 1.96249 1.94285 1.90814 1.98334 1.85064 1.98913 1.86348 1.85916 2.12475 2.07742 2.07817 2.13222 2.07028 2.07534 2.17211 2.06837 2.04251 2.16437 2.06975 2.04885 2.25379 1.99834 2.02504 2.24969 2.00230 2.02610 2.12386 2.07247 2.08644 2.12531 2.07245 2.08524 2.12337 2.07063 2.08882 2.12396 2.07099 2.08787 2.08549 2.09697 2.10047 2.08501 2.09793 2.10012 2.08563 2.09725 2.10031 2.08556 2.09732 2.10030 -0.99581 1.24812 -2.99888 3.07184 -0.96742 1.06877 1.16410 -1.89570 -1.07661 2.14677 -3.12429 0.09909 -1.10334 1.92604 1.09847 -2.15534 -3.13454 -0.10516 0.16154 -3.00190 -3.06188 0.05788 3.03538 -0.07526 -0.02664 -3.13728 -0.19283 2.97103 3.06129 -0.05803 -3.00267 0.11809 0.03042 -3.13200 0.44713 -2.81817 -2.67291 0.34497 -0.05055 3.12040 3.07082 -0.04141 -0.41862 2.83678 2.70095 -0.32684 0.04663 -3.12447 -3.07417 0.03792 -0.00787 3.01862 -3.02418 0.00231 -0.01439 -3.13193 3.09601 -0.02153 0.01102 3.13482 -3.10960 0.01420 0.01001 -3.12874 3.12195 -0.01680 -0.00550 3.13064 -3.11731 0.01884 0.02282 -3.12162 3.14031 -0.00413 -0.02365 3.12340 3.13576 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.001314 0.000221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.976350e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 22 23 3 4 17 5 9 6 10 7 11 8 12 8 18 19 13 20 14 21 15 24 16 25 15 26 16 27 28 29 1.4887 1.0269 1.0273 1.5263 1.5375 1.1064 1.4323 1.4149 1.434 1.4168 1.4695 1.4281 1.4672 1.4272 1.3765 1.0995 1.0996 1.411 1.0965 1.4117 1.0977 1.4062 1.097 1.4074 1.0972 1.4152 1.0955 1.4154 1.0956 1.0955 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 22 1 1 1 3 3 4 2 2 5 2 2 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 4 4 14 5 5 15 6 6 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 23 23 3 4 17 4 17 17 5 9 9 6 10 10 7 11 11 8 12 12 8 18 18 7 19 19 13 20 20 14 21 21 15 24 24 16 25 25 15 26 26 16 27 27 13 28 28 14 29 29 112.8904 112.4729 111.3295 109.3316 113.6369 106.0444 113.9623 106.7686 106.5173 121.731 119.03 119.0753 122.1593 118.6211 118.9124 124.4528 118.5048 117.0311 124.0085 118.5855 117.3943 129.1341 114.4946 116.026 128.8994 114.7226 116.0855 121.6853 118.7478 119.5435 121.7687 118.7466 119.4739 121.6603 118.6385 119.6799 121.6934 118.6594 119.6257 119.4899 120.1473 120.3485 119.4621 120.202 120.3282 119.4989 120.1628 120.3381 119.4951 120.1664 120.3379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 22 22 22 23 23 23 1 1 4 4 17 17 1 1 3 3 17 17 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 18 18 3 3 20 20 4 4 21 21 5 5 24 24 6 6 25 25 9 9 26 26 10 10 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 3 4 17 3 4 17 5 9 5 9 5 9 6 10 6 10 6 10 7 11 7 11 13 20 13 20 8 12 8 12 14 21 14 21 8 18 8 18 15 24 15 24 7 19 7 19 16 25 16 25 6 19 6 19 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 11 28 11 28 12 29 12 -57.002 71.5594 -171.7751 175.9901 -55.4485 61.217 66.6737 -108.6312 -61.707 122.988 -179.0202 5.6749 -63.1934 110.3687 62.9596 -123.4784 -179.5822 -6.0202 9.2683 -171.9924 -175.4288 3.3104 173.9093 -4.3201 -1.5219 -179.7513 -11.0608 170.218 175.3953 -3.3259 -172.0291 6.7748 1.7455 -179.4507 25.6175 -161.4787 -153.1387 19.7651 -2.8938 178.789 175.9391 -2.3781 -23.9792 162.546 154.756 -18.7187 2.6715 -179.02 -176.1345 2.1739 -0.4535 172.9467 -173.2668 0.1335 -0.8245 -179.4552 177.3911 -1.2397 0.6284 179.6201 -178.167 0.8248 0.5754 -179.2754 178.8755 -0.9753 -0.3153 179.3834 -178.6077 1.091 1.3046 -178.8448 179.9326 -0.2169 -1.3534 178.9484 179.6561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491954 0.000000 2.483193 1.518191 0.000000 2.527306 1.522672 2.491121 0.000000 3.150877 2.565417 1.407741 3.100744 0.000000 3.181549 2.567566 3.111635 1.406649 3.078336 0.000000 3.208934 3.022967 2.527840 3.116098 1.468522 2.505950 0.000000 3.217620 3.021801 3.121620 2.526155 2.508318 1.468251 1.341508 0.000000 3.499866 2.507407 1.405254 3.550200 2.429542 4.369561 3.798708 4.492236 0.000000 3.557434 2.511822 3.545680 1.404687 4.351456 2.428004 4.482777 3.796720 4.260722 0.000000 4.442960 3.845208 2.431392 4.403527 1.409868 4.327140 2.463645 3.657639 2.788828 5.549320 0.000000 4.479613 3.848458 4.419938 2.430989 4.329943 1.410097 3.654988 2.463815 5.578053 2.788008 5.440679 0.000000 4.692440 3.802895 2.433403 4.722253 2.810651 5.313175 4.277857 5.212597 1.394074 5.469501 2.417421 6.465924 0.000000 4.750101 3.807840 4.726905 2.433685 5.300881 2.810615 5.204649 4.277581 5.483563 1.394160 6.443110 2.417794 6.583201 0.000000 5.077967 4.327722 2.810520 5.069599 2.436111 5.294904 3.755231 4.873557 2.418768 6.020931 1.392894 6.405726 1.400369 7.004822 0.000000 5.126125 4.331750 5.082923 2.810118 5.291460 2.435935 4.868051 3.755063 6.047721 2.418045 6.395957 1.392935 7.021948 1.400413 7.173874 0.000000 2.084713 1.130866 2.163517 2.164054 3.471113 3.470360 4.126533 4.124367 2.546231 2.547088 4.593765 4.593748 3.940083 3.941007 4.781741 4.781969 0.000000 3.909714 3.986514 3.388783 4.184430 2.162291 3.482064 1.096239 2.109267 4.541723 5.561133 2.676940 4.508410 4.804263 6.245701 4.040346 5.803082 5.076392 0.000000 3.922138 3.984269 4.187184 3.390803 3.483501 2.163201 2.109142 1.095625 5.567486 4.546274 4.511385 2.677628 6.251645 4.810201 5.808076 4.043653 5.072530 2.420915 0.000000 3.682453 2.688182 2.163263 3.775406 3.417028 4.853121 4.685811 5.208548 1.089930 4.188254 3.878693 6.005062 2.151921 5.473892 3.404435 6.265879 2.242162 5.489206 6.281457 0.000000 3.745849 2.692297 3.758287 2.163056 4.826074 3.415773 5.196921 4.684024 4.167313 1.090069 5.962899 3.878061 5.436655 2.151312 6.219384 3.403593 2.243366 6.273893 5.496140 3.817807 0.000000 1.016286 2.091038 2.606674 2.929939 2.794108 3.151992 2.556416 2.726774 3.781328 4.170043 4.042687 4.481434 4.773938 5.241885 4.880981 5.368468 2.942716 3.066777 3.320771 4.210879 4.540683 0.000000 1.017267 2.076276 3.348863 2.607771 3.978559 3.205358 3.782924 3.443232 4.386189 3.424202 5.331921 4.311657 5.635528 4.476835 6.031437 4.845747 2.506980 4.485446 3.960591 4.461092 3.647682 1.633413 0.000000 5.187811 4.726953 3.417726 5.126587 2.165681 4.777255 2.653868 3.868495 3.878079 6.322254 1.089255 5.766517 3.403576 7.086810 2.151710 6.844146 5.572264 2.479690 4.521510 4.967938 6.848175 4.625024 6.022639 0.000000 5.217102 4.729606 5.146242 3.417259 4.785556 2.166077 3.868039 2.654529 6.355878 3.877276 5.775044 1.089281 7.117859 3.403991 6.863654 2.151946 5.572098 4.519279 2.477599 6.893172 4.967323 5.039216 5.053140 5.902857 0.000000 5.561284 4.663463 3.418550 5.608222 3.899141 6.303761 5.366231 6.285053 2.156262 6.197438 3.403873 7.415433 1.088494 7.313411 2.161303 7.861959 4.593580 5.869707 7.332422 2.477456 6.018359 5.728998 6.492499 4.301986 8.103665 0.000000 5.623392 4.668473 5.609762 3.418877 6.287698 3.899017 6.275491 5.365870 6.207387 2.156860 7.386001 3.404176 7.306929 1.088408 7.836778 2.161409 4.594766 7.325024 5.876905 6.054469 2.477240 6.205912 5.298457 8.065287 4.302356 7.937468 0.000000 6.134887 5.416058 3.898972 6.122610 3.422006 6.275224 4.618858 5.780768 3.405074 7.046348 2.155624 7.320213 2.161102 7.977355 1.088456 8.099989 5.843834 4.738056 6.652092 4.302216 7.240184 5.888496 7.097580 2.478787 7.702180 2.489361 8.787963 0.000000 6.183163 5.420336 6.138575 3.898812 6.273928 3.422106 5.775798 4.619076 7.078116 3.404731 7.313053 2.155736 8.000347 2.161201 8.104275 1.088694 5.844372 6.646947 4.741129 7.293029 4.301647 6.395998 5.847640 7.683975 2.479047 8.820654 2.489477 8.985325 0.000000 1.0286647 0.4037663 0.3709042 -9.90941 -9.90744 -9.90678 -9.90348 -9.90327 -9.90272 -9.90256 -9.90222 -9.90184 -9.90095 -9.90002 -0.82270 -0.78428 -0.78154 -0.73477 -0.69944 -0.69173 -0.67833 -0.65622 -0.59956 -0.57674 -0.55549 -0.54275 -0.51629 -0.50332 -0.46279 -0.44731 -0.43709 -0.42830 -0.41600 -0.40523 -0.39967 -0.39064 -0.38093 -0.38030 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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 1.15942 0.83093 0.84576 0.79773 1.05107 1.06174 0.94083 0.29088 0.29860 0.24597 1.17432 0.81393 0.72010 0.73223 0.88556 0.92418 0.79686 0.16330 0.26881 0.08200 1.17437 0.81378 0.75859 0.37470 0.86434 0.91758 0.81529 -0.02161 -0.22032 0.10447 1.17439 0.81375 0.75747 0.39133 0.87042 0.91698 0.80764 -0.00089 -0.23815 0.11254 1.17431 0.81382 0.75565 0.42139 0.89334 0.91731 0.81493 -0.01569 -0.21620 0.12126 1.17431 0.81381 0.75533 0.42715 0.89214 0.91813 0.81474 -0.01763 -0.21964 0.10705 1.17436 0.81396 0.75010 0.54314 0.94166 0.89875 0.78883 0.10595 0.15638 0.23385 1.17436 0.81397 0.75070 0.53593 0.94171 0.89766 0.78731 0.09381 0.16000 0.22567 1.17436 0.81396 0.75526 0.53704 0.88471 0.94127 0.80318 0.11677 0.21601 0.21559 1.17436 0.81397 0.75371 0.53541 0.88663 0.94036 0.80492 0.12567 0.21668 0.21018 1.17436 0.81399 0.75325 0.54316 0.87884 0.94535 0.80416 0.09860 0.20237 0.19448 1.17436 0.81399 0.75367 0.54125 0.87844 0.94510 0.80424 0.09563 0.20320 0.19483 1.17438 0.81411 0.75587 0.51426 0.89304 0.93120 0.79892 0.11846 0.03970 0.19686 1.17438 0.81411 0.75575 0.51374 0.89213 0.93125 0.79914 0.11632 0.04118 0.19801 1.17438 0.81412 0.75419 0.52550 0.89669 0.92203 0.80657 0.16690 -0.02255 0.21438 1.17437 0.81412 0.75378 0.52486 0.89714 0.92123 0.80774 0.16865 -0.02097 0.21492 0.51056 0.27285 0.51649 0.25789 0.51690 0.26019 0.51903 0.24099 0.51914 0.23886 0.50723 0.21093 0.51017 0.22737 0.51981 0.23237 0.51979 0.23196 0.51945 0.24813 0.51957 0.24785 0.51955 0.24739 0.51943 0.24746 0.8299 -0.9644 0.7579 1.4809 -84.7080 -83.0135 -98.2761 1.3342 -3.5920 5.0480 3.9579 5.6523 -9.6102 1.3342 -3.5920 5.0480 -5.7246 -3.1647 7.4797 -0.4761 -3.6947 38.1922 10.1985 -14.4022 4.8631 -4.5235 -2812.3292 -863.6004 -654.7039 -3.8187 -6.0534 -0.2264 11.0287 -39.1377 21.6512 -581.3027 -576.3997 -274.8810 7.2947 -5.2037 15.5140 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 0 194.16719999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488715 0.000000 2.459745 1.526328 0.000000 2.532875 1.537467 2.568972 0.000000 3.128701 2.584743 1.432344 3.204543 0.000000 3.199486 2.601388 3.226420 1.434002 3.225260 0.000000 3.317358 3.074315 2.567573 3.170669 1.469472 2.565875 0.000000 3.350499 3.083713 3.189682 2.561744 2.570459 1.467185 1.376484 0.000000 3.454770 2.535269 1.414901 3.667109 2.454234 4.525115 3.833349 4.569266 0.000000 3.535646 2.541296 3.667321 1.416846 4.506631 2.455283 4.554755 3.829617 4.454651 0.000000 4.373493 3.872117 2.458313 4.569474 1.428061 4.557752 2.471058 3.755659 2.802428 5.800142 0.000000 4.452651 3.885282 4.595047 2.460057 4.565364 1.427233 3.760129 2.473173 5.823732 2.802859 5.819637 0.000000 4.627553 3.847146 2.467840 4.896815 2.852750 5.540997 4.317888 5.318309 1.411025 5.747318 2.437284 6.831661 0.000000 4.714554 3.854939 4.909348 2.471165 5.534812 2.854191 5.313013 4.317539 5.759951 1.411740 6.819590 2.438401 6.984316 0.000000 4.999338 4.371941 2.851076 5.267631 2.474876 5.556387 3.781970 4.986972 2.441301 6.327213 1.406242 6.833047 1.415236 7.454445 0.000000 5.086280 4.382628 5.290206 2.854026 5.560868 2.475583 4.989634 3.784084 6.349447 2.441714 6.831132 1.407427 7.464896 1.415402 7.680595 0.000000 2.085892 1.106428 2.127981 2.134303 3.455612 3.466167 4.143037 4.149789 2.540906 2.540190 4.583337 4.588846 3.950591 3.949318 4.790053 4.791537 0.000000 4.161106 4.114542 3.481549 4.250393 2.169824 3.500098 1.099540 2.105203 4.617357 5.629767 2.617447 4.530941 4.845932 6.312897 4.020545 5.849670 5.178539 0.000000 4.204712 4.125836 4.267860 3.481962 3.504081 2.170525 2.105915 1.099591 5.642845 4.620230 4.524055 2.623295 6.315856 4.851739 5.843864 4.027751 5.187059 2.342444 0.000000 3.647319 2.710123 2.167161 3.858000 3.443683 4.972184 4.726412 5.277201 1.096497 4.340338 3.898579 6.193465 2.172345 5.693687 3.433541 6.504070 2.243545 5.589679 6.373186 0.000000 3.723561 2.712382 3.843810 2.169841 4.943795 3.446320 5.258235 4.722993 4.323119 1.097654 6.158935 3.900391 5.664471 2.173188 6.467937 3.434784 2.239183 6.355087 5.593952 3.942120 0.000000 1.026859 2.111859 2.685813 2.882466 2.848774 3.078810 2.699959 2.810503 3.860779 4.092991 4.065237 4.347023 4.842576 5.126401 4.920396 5.225241 2.971535 3.384351 3.532716 4.294243 4.488244 0.000000 1.027285 2.107309 3.376294 2.758162 4.095530 3.461237 4.115278 3.863238 4.310391 3.451403 5.382963 4.492763 5.559338 4.509983 6.007923 4.943780 2.417344 4.956080 4.596362 4.322402 3.587880 1.696213 0.000000 5.119776 4.753988 3.448201 5.292977 2.178134 5.010507 2.644817 3.960276 3.899353 6.576695 1.096953 6.167666 3.431576 7.477272 2.169897 7.302377 5.564112 2.333297 4.498490 4.995522 7.048622 4.629369 6.108172 0.000000 5.194485 4.768617 5.323864 3.450230 5.026750 2.177806 3.973269 2.650737 6.605484 3.899987 6.176004 1.097179 7.495871 3.432418 7.311816 2.170564 5.571356 4.515102 2.341736 7.086419 4.997551 4.901337 5.266517 6.338545 0.000000 5.492005 4.711012 3.455678 5.788227 3.948193 6.540049 5.413022 6.396350 2.178003 6.492135 3.433333 7.800495 1.095480 7.743644 2.183950 8.335288 4.612409 5.919524 7.402983 2.501961 6.264365 5.799964 6.371828 4.340973 8.504689 0.000000 5.579746 4.717147 5.797974 3.459306 6.532171 3.949784 6.390562 5.412771 6.502108 2.179367 7.786484 3.434542 7.740880 1.095644 8.322211 2.184018 4.608955 7.399711 5.925953 6.292046 2.503031 6.086444 5.279124 8.484466 4.341688 8.410611 0.000000 6.045846 5.466480 3.946500 6.341497 3.464213 6.562683 4.643793 5.901244 3.437576 7.390198 2.173867 7.801746 2.183843 8.487846 1.095485 8.676395 5.861071 4.690500 6.676247 4.342797 7.523596 5.916641 7.061204 2.499898 8.213234 2.522070 9.346566 0.000000 6.133538 5.476690 6.366826 3.949416 6.571371 3.464640 5.907698 4.647079 7.415916 3.438100 7.804443 2.174945 8.502586 2.183963 8.680892 1.095453 5.861493 6.686905 4.698707 7.563182 4.344001 6.234004 5.930498 8.208517 2.500351 9.364247 2.521961 9.650145 0.000000 1.1103485 0.3767881 0.3354453 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 7026 LenP2D= 24052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.60D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -633.029206409668 -633.117120775714 -0.087914366046 -633.254622783735 -0.137502008021 -633.258517918384 -0.003895134649 -633.263099228224 -0.004581309840 -633.263729021934 -0.000629793710 -633.263744038230 -0.000015016296 -633.263746506903 -0.000002468673 -633.263805668602 -0.000059161699 -633.263805914642 -0.000000246040 -633.263805937241 -0.000000022599 -633.263806142654 -0.000000205413 -633.263806150265 -0.000000007611 -633.263806150401 -0.000000000136 -633.263806150460 -0.000000000059 -633.263806150459 0.000000000001 -633.263806150 16 6.306176113156e+02 -3.492160313883e+03 1.217639401085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26511433e-01 -3.79422691e-01 2.98169581e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002699020 0.001184303 0.001847564 -0.001138472 0.011724810 -0.009453016 0.005581199 0.017082656 -0.002706042 -0.006990474 0.015192012 0.000052715 0.003815057 -0.010761610 -0.003032027 -0.002178464 -0.012980775 -0.002925088 -0.025944235 -0.002659160 -0.003660854 0.025934271 -0.001901033 -0.002965334 0.002006330 0.004351147 0.000149742 -0.001575799 0.005122689 0.000233835 -0.003762733 -0.004629047 -0.001570070 0.002829637 -0.004795276 -0.002319366 -0.007511127 0.007184758 0.004610334 0.007737190 0.006973841 0.004648185 -0.008792462 -0.003260016 0.005410746 0.009742186 -0.002877237 0.005904754 0.000085213 -0.014341824 0.004692871 0.001422536 -0.004315048 0.001728351 -0.001299855 -0.004563562 0.001449104 0.001718027 0.003456672 -0.001145528 -0.001941792 0.004021770 -0.001152830 -0.007430669 -0.009893664 -0.001321417 0.010383457 0.006410430 -0.006449519 -0.000179113 -0.004789888 -0.000042422 0.000275603 -0.004839221 -0.000010263 -0.003299789 0.003353510 0.001505978 0.003329529 0.003433767 0.001659028 -0.004016392 -0.001471659 0.002482187 0.003900162 -0.001413346 0.002378385 0.025944235 0.006775209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -633.274372363168 -633.274379976616 -0.000007613449 -633.274379374889 0.000000601727 -633.274380174993 -0.000000800103 -633.274380193828 -0.000000018835 -633.274380196997 -0.000000003169 -633.274380197076 -0.000000000079 -633.274380197089 -0.000000000013 -633.274380197085 0.000000000004 -633.274380197 9 6.299159205261e+02 -3.460404029858e+03 1.202218535352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.03609 0.04102 0.01631 0.01050 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15937 0.83105 0.83776 0.78375 1.12039 1.01906 0.92028 0.41267 0.24269 0.21492 1.17432 0.81393 0.72006 0.74577 0.88195 0.93378 0.79133 0.16224 0.26597 0.08075 1.17441 0.81379 0.75861 0.39215 0.87137 0.90924 0.79560 -0.06033 -0.20112 0.11516 1.17443 0.81376 0.75668 0.41825 0.87753 0.90656 0.78528 -0.03021 -0.22319 0.12612 1.17436 0.81386 0.75520 0.44344 0.90024 0.91030 0.79222 -0.06098 -0.27650 0.17223 1.17436 0.81384 0.75472 0.44967 0.89964 0.91071 0.79210 -0.06418 -0.27266 0.15966 1.17439 0.81398 0.74877 0.57322 0.92970 0.91049 0.76722 0.11628 0.13107 0.25352 1.17439 0.81398 0.74896 0.56552 0.92908 0.91047 0.76784 0.11209 0.13290 0.24904 1.17439 0.81399 0.75433 0.55254 0.89355 0.93528 0.78557 0.09860 0.20565 0.22972 1.17439 0.81400 0.75233 0.55441 0.89525 0.93289 0.78709 0.10317 0.20466 0.22908 1.17440 0.81401 0.75344 0.55763 0.89070 0.93773 0.77905 0.08564 0.19372 0.22674 1.17440 0.81401 0.75357 0.55795 0.89170 0.93719 0.77842 0.08369 0.19358 0.22927 1.17442 0.81414 0.75571 0.52798 0.90329 0.92401 0.77608 0.09654 0.04395 0.22270 1.17442 0.81414 0.75544 0.52814 0.90327 0.92375 0.77541 0.09375 0.04642 0.22362 1.17440 0.81414 0.75338 0.53880 0.91347 0.91355 0.78173 0.15459 -0.01922 0.22628 1.17440 0.81414 0.75285 0.53874 0.91406 0.91239 0.78261 0.15610 -0.01725 0.22805 0.51992 0.25772 0.51623 0.27205 0.51633 0.27153 0.51651 0.25382 0.51619 0.25252 0.49898 0.21383 0.50262 0.22777 0.51670 0.24688 0.51660 0.24665 0.51597 0.25543 0.51601 0.25539 0.51615 0.25440 0.51612 0.25432 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.541940 -0.570105 0.431121 0.394779 0.375624 0.382129 -0.418646 -0.404270 -0.443624 -0.447239 -0.413036 -0.413772 -0.238808 -0.238353 -0.251124 -0.256102 0.222367 0.211719 0.212141 0.229670 0.231283 0.287190 0.269608 0.236422 0.236751 0.228594 0.228602 0.229451 0.229567 0.00000 3.56523099e-01 -1.99728451e-01 1.19184350e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9062 -0.5077 0.3029 1.0820 -83.5469 -81.6951 -98.9491 1.6684 -3.8272 3.1473 4.5168 6.3686 -10.8854 1.6684 -3.8272 3.1473 -6.1092 -4.0403 -5.4774 0.3547 -3.7553 35.5074 10.3698 -5.1627 2.8860 -5.6202 -3057.4809 -875.9372 -499.7812 -1.3755 -7.9831 2.2178 11.1215 -41.9856 4.1074 -639.1654 -660.7369 -260.2961 12.7010 -8.2635 17.4929 0 -633.2743802 3.593E-9 2.557E-5 3.3581547,4.7348942,-8.0930489,1.240408,-2.8454474,2.3399198 C01 [X(C15H13N1)] 0.3565231 -0.1997285 0.1191843 @ -0.000076676 0.000030903 -0.000088432 0.000055922 0.000013724 0.000109719 0.000028333 0.000011267 -0.000032443 -0.000066106 0.000013716 -0.000043829 -0.000034231 0.000006233 0.000028666 0.000034982 0.000005450 0.000020173 -0.000030961 -0.000020047 0.000008869 0.000027325 -0.000019273 0.000004872 -0.000024444 -0.000021647 0.000011464 0.000032936 -0.000008855 0.000007042 0.000024692 -0.000002927 -0.000004517 -0.000024606 -0.000000757 -0.000003610 0.000013707 0.000009403 0.000004767 -0.000016744 0.000006844 0.000005354 -0.000014963 0.000005598 -0.000010613 0.000015668 0.000007399 -0.000007719 -0.000003532 -0.000012933 -0.000015654 0.000006765 -0.000000623 0.000006683 -0.000005156 -0.000000547 0.000006357 0.000006977 0.000007588 -0.000009945 -0.000007685 0.000005981 -0.000009972 0.000004617 -0.000051230 0.000015980 0.000050676 0.000004918 -0.000004985 -0.000000976 -0.000002981 0.000003771 0.000001931 -0.000001541 0.000001993 -0.000001323 0.000004972 -0.000010080 0.000002254 0.000006093 -0.000012489 0.000004149 0.000000750 0.000011059 -0.000003531 0.000002525 0.000007520 194.16719999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000208163 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24088.inp" -scrdir="/scratch/" chk=000208163-Freq.chk nprocshared=4 mem=3GB #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 000208163 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000100 0.000025 0.003118 0.000760 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.861384e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 994.9951932864 186 436 186 55 55 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 29 29 29 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 0 194.16719999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488715 0.000000 2.459745 1.526327 0.000000 2.532875 1.537468 2.568972 0.000000 3.128702 2.584743 1.432345 3.204543 0.000000 3.199487 2.601388 3.226420 1.434003 3.225261 0.000000 3.317359 3.074314 2.567573 3.170669 1.469472 2.565875 0.000000 3.350500 3.083713 3.189682 2.561744 2.570460 1.467185 1.376483 0.000000 3.454770 2.535268 1.414900 3.667109 2.454234 4.525115 3.833348 4.569265 0.000000 3.535646 2.541297 3.667321 1.416846 4.506631 2.455283 4.554755 3.829617 4.454651 0.000000 4.373493 3.872116 2.458313 4.569473 1.428060 4.557752 2.471058 3.755658 2.802428 5.800142 0.000000 4.452651 3.885282 4.595047 2.460057 4.565365 1.427232 3.760129 2.473174 5.823732 2.802859 5.819637 0.000000 4.627554 3.847146 2.467840 4.896815 2.852751 5.540998 4.317889 5.318309 1.411026 5.747318 2.437284 6.831661 0.000000 4.714555 3.854939 4.909348 2.471166 5.534813 2.854191 5.313013 4.317540 5.759951 1.411740 6.819590 2.438401 6.984317 0.000000 4.999338 4.371941 2.851076 5.267630 2.474875 5.556387 3.781970 4.986972 2.441300 6.327213 1.406242 6.833047 1.415236 7.454445 0.000000 5.086280 4.382628 5.290206 2.854026 5.560869 2.475583 4.989634 3.784085 6.349446 2.441714 6.831132 1.407427 7.464897 1.415401 7.680595 0.000000 2.085892 1.106428 2.127980 2.134303 3.455612 3.466167 4.143037 4.149789 2.540905 2.540190 4.583336 4.588846 3.950590 3.949318 4.790052 4.791537 0.000000 4.161106 4.114541 3.481549 4.250393 2.169824 3.500098 1.099540 2.105203 4.617356 5.629767 2.617447 4.530941 4.845933 6.312897 4.020544 5.849670 5.178539 0.000000 4.204712 4.125835 4.267859 3.481961 3.504081 2.170525 2.105915 1.099591 5.642845 4.620230 4.524055 2.623295 6.315856 4.851739 5.843864 4.027751 5.187058 2.342444 0.000000 3.647319 2.710123 2.167161 3.858000 3.443684 4.972185 4.726412 5.277201 1.096498 4.340338 3.898579 6.193465 2.172345 5.693687 3.433541 6.504070 2.243544 5.589680 6.373186 0.000000 3.723561 2.712383 3.843810 2.169842 4.943796 3.446321 5.258235 4.722994 4.323119 1.097654 6.158935 3.900392 5.664471 2.173188 6.467937 3.434784 2.239184 6.355087 5.593952 3.942120 0.000000 1.026859 2.111858 2.685813 2.882465 2.848775 3.078810 2.699960 2.810503 3.860779 4.092990 4.065237 4.347023 4.842577 5.126400 4.920396 5.225241 2.971534 3.384352 3.532716 4.294243 4.488244 0.000000 1.027285 2.107309 3.376294 2.758162 4.095530 3.461237 4.115278 3.863239 4.310391 3.451403 5.382963 4.492762 5.559339 4.509983 6.007923 4.943780 2.417344 4.956081 4.596362 4.322402 3.587880 1.696213 0.000000 5.119777 4.753988 3.448202 5.292977 2.178134 5.010508 2.644817 3.960276 3.899353 6.576696 1.096953 6.167667 3.431577 7.477273 2.169898 7.302378 5.564112 2.333297 4.498490 4.995523 7.048622 4.629369 6.108173 0.000000 5.194486 4.768617 5.323864 3.450230 5.026750 2.177806 3.973268 2.650737 6.605483 3.899987 6.176004 1.097179 7.495871 3.432418 7.311816 2.170564 5.571356 4.515102 2.341736 7.086419 4.997552 4.901337 5.266517 6.338546 0.000000 5.492005 4.711012 3.455678 5.788227 3.948193 6.540050 5.413022 6.396350 2.178003 6.492136 3.433334 7.800495 1.095480 7.743644 2.183950 8.335288 4.612409 5.919524 7.402983 2.501961 6.264365 5.799964 6.371828 4.340974 8.504689 0.000000 5.579746 4.717148 5.797973 3.459306 6.532171 3.949784 6.390561 5.412771 6.502108 2.179367 7.786484 3.434542 7.740880 1.095643 8.322211 2.184017 4.608955 7.399711 5.925952 6.292046 2.503031 6.086444 5.279124 8.484466 4.341688 8.410611 0.000000 6.045846 5.466479 3.946500 6.341496 3.464213 6.562684 4.643793 5.901243 3.437576 7.390198 2.173867 7.801747 2.183842 8.487846 1.095485 8.676395 5.861070 4.690500 6.676247 4.342797 7.523596 5.916641 7.061204 2.499898 8.213234 2.522070 9.346566 0.000000 6.133538 5.476690 6.366825 3.949416 6.571371 3.464640 5.907697 4.647080 7.415915 3.438100 7.804443 2.174945 8.502586 2.183962 8.680892 1.095453 5.861493 6.686905 4.698706 7.563182 4.344001 6.234003 5.930498 8.208517 2.500351 9.364247 2.521960 9.650145 0.000000 C15H13N 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 0 194.16719999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1103484 0.3767881 0.3354453 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= 7503 NPrTT= 38601 LenC2= 7026 LenP2D= 24052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.60D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -633.056207052776 -633.136118063128 -0.079911010352 -633.262551652988 -0.126433589860 -633.268301854428 -0.005750201440 -633.273234008726 -0.004932154298 -633.274105099465 -0.000871090739 -633.274119681875 -0.000014582411 -633.274123624710 -0.000003942834 -633.274386344170 -0.000262719461 -633.274386612060 -0.000000267889 -633.274386681786 -0.000000069726 -633.274386895108 -0.000000213322 -633.274386909133 -0.000000014025 -633.274386909458 -0.000000000325 -633.274386909665 -0.000000000207 -633.274386909655 0.000000000010 -633.274386909649 0.000000000006 -633.274386910 17 6.299158807547e+02 -3.460403986124e+03 1.202218525173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510254. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.01D-15 1.11D-09 XBig12= 7.79D+02 2.25D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.01D-15 1.11D-09 XBig12= 9.89D+01 2.27D+00. 87 vectors produced by pass 2 Test12= 8.01D-15 1.11D-09 XBig12= 6.69D-01 6.71D-02. 87 vectors produced by pass 3 Test12= 8.01D-15 1.11D-09 XBig12= 4.03D-04 1.77D-03. 60 vectors produced by pass 4 Test12= 8.01D-15 1.11D-09 XBig12= 7.61D-08 2.01D-05. 9 vectors produced by pass 5 Test12= 8.01D-15 1.11D-09 XBig12= 6.47D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 8.01D-15 1.11D-09 XBig12= 2.67D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.129 -0.385 168.726 -1.347 6.117 97.374 515.480 -1.290 375.649 -7.005 20.953 167.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1699.700S 2017-11-10T12:30:11.000+01:00 -13.96973 -9.93702 -9.91780 -9.91771 -9.91488 -9.91318 -9.91013 -9.90962 -9.90792 -9.90709 -9.90648 -9.90620 -9.90597 -9.90550 -9.90504 -9.90341 -0.81581 -0.77641 -0.77439 -0.72672 -0.69371 -0.68811 -0.67471 -0.65036 -0.59768 -0.57604 -0.55179 -0.53918 -0.51498 -0.49926 -0.45986 -0.44711 -0.43668 -0.42558 -0.41356 -0.40378 -0.39429 -0.38871 -0.37686 -0.37439 -0.36343 -0.34003 -0.33647 -0.33235 -0.32645 -0.31031 -0.30193 -0.29582 -0.29181 -0.27356 -0.23577 -0.22980 -0.21842 -0.19080 -0.17496 -0.07815 -0.04368 -0.03023 -0.02903 0.02321 0.07840 0.09279 0.09869 0.10038 0.11010 0.11573 0.11771 0.12469 0.13446 0.13578 0.13757 0.14072 0.15131 0.17199 0.18185 0.18681 0.19559 0.20519 0.20697 0.22121 0.22728 0.24102 0.24282 0.24741 0.26198 0.26632 0.27760 0.28762 0.28995 0.30461 0.31627 0.32539 0.32851 0.33841 0.34337 0.34374 0.35924 0.36464 0.36507 0.36799 0.37019 0.37408 0.37708 0.38239 0.38810 0.39831 0.40332 0.40484 0.41485 0.42175 0.43079 0.43201 0.43860 0.44286 0.47041 0.47717 0.48685 0.50065 0.50652 0.52803 0.53600 0.54805 0.55364 0.57105 0.57759 0.58852 0.59262 0.60907 0.62238 0.63306 0.64262 0.65651 0.67162 0.68815 0.70797 0.71208 0.72460 0.74546 0.77974 0.81305 0.83930 0.85405 0.90956 0.91468 0.92536 0.93382 0.94409 0.96147 0.97410 1.00677 1.01011 1.02675 1.03323 1.03431 1.08217 1.10561 1.12037 1.13848 1.17818 1.18738 1.19615 1.24432 1.25586 1.29100 1.29778 1.33860 1.41093 1.42849 1.48783 1.49578 22.26382 22.42024 22.50195 22.56932 22.57099 22.57774 22.58631 22.67472 22.68303 22.68414 22.70665 22.71715 22.75732 22.78175 22.79769 31.49764 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.541938 -0.570122 0.431143 0.394800 0.375622 0.382110 -0.418656 -0.404276 -0.443632 -0.447233 -0.413033 -0.413766 -0.238801 -0.238345 -0.251124 -0.256105 0.222371 0.211719 0.212141 0.229668 0.231277 0.287191 0.269609 0.236423 0.236750 0.228591 0.228598 0.229451 0.229569 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C C C C C C C C C C 0.014862 -0.347751 0.431143 0.394800 0.375622 0.382110 -0.206937 -0.192135 -0.213964 -0.215957 -0.176610 -0.177016 -0.010210 -0.009747 -0.021673 -0.026536 0.00000 3.57116806e-01 1.98003055e-01 -1.20276705e-01 2.59128910e+02 -3.84786777e-01 1.68726069e+02 -1.34679882e+00 6.11749761e+00 9.73741014e+01 -5.1873 -0.0007 -0.0007 0.0003 7.5573 11.3337 53.5412 98.1763 132.9099 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 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 53.5097 98.1714 132.9046 160.8241 200.5135 238.8540 265.7632 279.3540 321.3747 329.5605 384.2450 390.2763 464.5086 471.9911 523.1613 525.2333 572.7575 587.6337 604.4814 650.1116 662.1484 701.2858 709.8992 728.9890 750.0148 770.6998 771.9790 812.4528 814.0346 836.9135 880.8660 887.3601 898.0641 951.1755 954.1094 980.9590 986.7338 990.5674 1029.4122 1044.4901 1052.4269 1094.9335 1111.0627 1148.3132 1166.3127 1174.1178 1174.9071 1185.9244 1213.2614 1225.9048 1244.2109 1247.2604 1299.6547 1338.5101 1364.3560 1386.3721 1388.8078 1417.1391 1425.4009 1453.5385 1479.0633 1491.4832 1565.0333 1577.0134 1602.5116 1608.8112 1627.7681 1636.3706 3000.9238 3082.2205 3108.9890 3110.6597 3117.9856 3118.5361 3124.0504 3138.0034 3140.8802 3160.3127 3161.8740 3429.4439 3558.3873 4.9552 3.9184 3.8922 4.3170 3.6106 1.2137 3.8093 2.7494 4.9202 4.4104 4.2690 3.3843 2.9145 4.5611 3.5177 6.1501 3.4357 3.2594 3.6416 2.7149 2.6352 4.1337 4.4010 1.6539 2.4869 1.6418 1.8113 1.5834 3.0701 3.9139 1.5652 1.6304 4.6313 1.4104 1.4078 1.3235 1.3376 1.3287 3.3212 2.3282 2.4000 2.2764 2.0499 1.6644 1.7526 1.1294 1.0880 2.2861 1.6451 2.2603 1.4658 1.4136 1.4234 1.5144 1.4133 4.4784 3.5265 1.8100 2.1416 2.1293 2.4678 2.8152 6.8125 6.3955 6.0015 5.8594 6.9781 1.1056 1.0852 1.0837 1.0938 1.0874 1.0867 1.0878 1.0889 1.0925 1.0936 1.1005 1.1007 1.0445 1.0969 0.0084 0.0222 0.0405 0.0658 0.0855 0.0408 0.1585 0.1264 0.2994 0.2822 0.3714 0.3037 0.3705 0.5987 0.5673 0.9996 0.6641 0.6631 0.7840 0.6760 0.6807 1.1978 1.3068 0.5178 0.8242 0.5746 0.6360 0.6158 1.1986 1.6152 0.7156 0.7564 2.2007 0.7518 0.7551 0.7504 0.7673 0.7682 2.0736 1.4965 1.5662 1.6080 1.4909 1.2931 1.4046 0.9173 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