Gaussian 09 GINC-KIMIK2027 CBGUSER 000225619 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,16,15,14,13,11,9,8,7,6,5,12,10,4,3,2,1/E:(1,2)/CRV: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:34ONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s2s9;s6;s3s10s11;s7;s8;s13;s14s15;s2;s2;s4;s9;s11;s13;s14;s1;s15;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14473.inp" -scrdir="/scratch/" chk=000225619.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 000225619 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 16 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 13 13 14 14 15 15 16 17 17 17 18 18 18 4 24 10 17 18 12 27 28 5 7 19 6 9 8 11 8 13 14 10 20 12 12 21 15 22 16 23 16 25 26 29 30 31 32 33 34 1.4245 0.9818 1.4575 1.4929 1.4917 1.4189 1.015 1.0113 1.5213 1.5276 1.1124 1.4251 1.3807 1.4748 1.3815 1.4271 1.3812 1.3859 1.4126 1.0932 1.4195 1.4207 1.0859 1.4098 1.0887 1.4085 1.0868 1.3936 1.089 1.0892 1.1035 1.1011 1.0996 1.1034 1.1023 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 10 10 17 12 12 27 1 1 1 5 5 7 4 4 6 5 5 8 4 4 8 6 6 7 5 5 10 2 2 9 6 6 12 3 3 10 7 7 15 8 8 16 13 13 16 14 14 15 2 2 2 29 29 30 2 2 2 32 32 33 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 24 17 18 18 27 28 28 5 7 19 7 19 19 6 9 9 8 11 11 8 13 13 7 14 14 10 20 20 9 12 12 12 21 21 10 11 11 15 22 22 16 23 23 16 25 25 15 26 26 29 30 31 30 31 31 32 33 34 33 34 34 110.6018 111.6392 112.7355 111.8919 115.7922 115.4238 111.4104 113.1323 112.3607 103.0032 102.4788 113.2701 112.9819 110.3921 128.9138 120.6912 108.5102 120.9696 130.5166 110.1842 128.9201 120.8948 108.3927 131.013 120.5926 119.3806 121.2137 119.4052 113.5819 126.4953 119.9197 118.7447 120.8184 120.4291 121.7135 117.8715 120.2924 118.3466 121.0267 120.6261 118.3266 121.203 120.4704 120.8645 119.2011 119.9343 120.9721 119.1772 119.8506 108.56 108.7228 115.3462 107.4471 107.6946 108.7995 107.9826 109.2403 115.4411 107.1421 108.0512 108.674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 24 24 24 17 17 18 18 10 10 10 18 18 18 10 10 10 17 17 17 27 27 28 28 1 1 7 7 19 19 1 1 5 5 19 19 4 4 9 9 4 4 6 6 5 5 11 11 5 5 8 8 4 4 13 13 4 4 8 8 6 6 7 7 5 5 20 20 2 2 9 9 6 6 21 21 7 7 22 22 8 8 23 23 13 13 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 5 7 19 9 12 9 12 29 30 31 29 30 31 32 33 34 32 33 34 10 11 10 11 6 9 6 9 6 9 8 13 8 13 8 13 8 11 8 11 10 20 10 20 7 14 7 14 12 21 12 21 6 14 6 14 15 22 15 22 16 23 16 23 2 12 2 12 3 11 3 11 3 10 3 10 16 25 16 25 15 26 15 26 14 26 14 26 -53.692 61.7637 -176.3461 -111.284 68.0741 121.763 -58.879 55.3204 171.9193 -65.5978 -177.2702 -60.6712 61.8117 -166.261 -50.0614 72.7298 66.9204 -176.88 -54.0888 29.1145 -154.8998 161.8503 -22.164 123.165 -57.466 1.95 -178.681 -120.0873 59.2817 -123.7342 56.6187 -1.9908 178.362 120.2424 -59.4048 -1.2477 179.373 179.3233 -0.056 -179.2303 1.024 0.0819 -179.6639 -0.0696 -179.589 179.2304 -0.289 -0.2265 -179.2174 -179.4523 1.5568 1.3528 -179.0685 -178.9671 0.6116 179.2649 -1.012 -0.3492 179.3739 179.0749 -0.9556 -0.3953 179.5742 179.5805 0.176 -0.6691 179.9263 -3.8933 -179.7834 175.4279 -0.4622 -175.5621 0.4831 3.4329 179.4781 -0.1054 179.9748 -179.8297 0.2505 -0.0577 179.9809 179.9726 0.0113 0.3149 -179.724 -179.7659 0.1951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8868 LenP2D= 29270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.56D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00457 0.00625 0.00808 0.01056 0.01254 0.01283 0.01366 0.01459 0.01470 0.01548 0.01636 0.01701 0.01831 0.01865 0.02032 0.02076 0.02079 0.02082 0.02134 0.02153 0.02156 0.02194 0.02201 0.03030 0.05252 0.06661 0.06736 0.06953 0.07086 0.07208 0.07349 0.13928 0.15097 0.15602 0.15797 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16016 0.16030 0.16106 0.16291 0.17079 0.17371 0.21750 0.22012 0.22646 0.23256 0.23325 0.23898 0.24132 0.24551 0.24939 0.25001 0.25043 0.28950 0.29343 0.30123 0.31782 0.32438 0.33094 0.33300 0.33377 0.33458 0.33564 0.33741 0.33954 0.34307 0.34517 0.34914 0.34943 0.35020 0.35219 0.35679 0.36633 0.37098 0.39431 0.40514 0.41010 0.41463 0.42520 0.43315 0.44519 0.44816 0.45547 0.46143 0.46581 0.47111 0.47343 0.48333 0.51120 0.60319 RFO step: Lambda=-1.13674849D-07. 1 2 3 0.00103267 0.00000124 0.00000000 0.00000133 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.79973 1.87496 2.73050 2.77592 2.77528 2.63622 1.91713 1.91867 2.88526 2.89641 2.08956 2.69498 2.65246 2.80009 2.65477 2.69672 2.65171 2.66582 2.67679 2.06930 2.72495 2.69600 2.07390 2.68288 2.07019 2.67775 2.07125 2.67739 2.07082 2.07127 2.08450 2.09352 2.11758 2.09374 2.08442 2.11768 1.88049 2.07192 2.07446 2.03580 2.10073 2.10900 2.07344 2.00565 1.99236 1.78151 1.78513 1.95972 1.94646 1.92965 2.26085 2.09264 1.89149 2.11148 2.28018 1.92524 2.24613 2.11182 1.89243 2.29107 2.09959 2.10372 2.12133 2.05810 2.08235 2.11808 2.08274 2.08157 2.11254 2.08906 2.09008 2.09895 2.09415 2.07227 2.10270 2.10817 2.07237 2.11386 2.09695 2.10195 2.09260 2.08863 2.10830 2.08846 2.08642 1.91203 1.91531 2.00327 1.88536 1.87552 1.86849 1.91431 1.91182 2.00666 1.88495 1.86635 1.87569 -0.96958 1.08523 -3.09534 -1.77588 1.36068 1.84863 -1.29800 0.62089 2.68808 -1.49045 -2.99308 -0.92589 1.17877 -2.67536 -0.60940 1.50436 0.93933 3.00529 -1.16414 -0.00417 3.13663 -3.13979 0.00102 2.20575 -0.94613 0.03711 -3.11477 -2.05150 1.07980 -2.21401 0.92809 -0.03656 3.10555 2.06132 -1.07976 -0.02503 3.12512 3.12571 -0.00732 -3.13115 0.02044 -0.00067 -3.13227 0.00076 -3.12579 3.13267 0.00612 0.00608 -3.13339 -3.12480 0.01891 0.02368 -3.13101 -3.11839 0.01011 3.13745 -0.01347 -0.00357 3.12869 3.11743 -0.02178 -0.00763 3.13635 -3.13700 0.00952 -0.00506 3.14147 -0.00641 3.13597 3.13014 -0.01066 -3.13789 0.00291 0.00161 -3.14078 -0.00517 3.13837 -3.13741 0.00614 -0.00107 -3.13975 3.13816 -0.00052 0.00758 -3.13693 -3.13596 0.00272 -0.00002 0.00000 -0.00006 -0.00001 -0.00006 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00002 -0.00006 -0.00003 -0.00006 -0.00003 -0.00002 -0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00002 -0.00006 -0.00001 -0.00007 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00001 0.00005 0.00001 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00004 0.00004 -0.00004 0.00011 -0.00001 -0.00003 -0.00004 -0.00001 0.00003 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0.00194 0.00185 0.00188 0.00226 0.00217 0.00004 0.00012 0.00064 0.00072 0.00088 0.00069 0.00034 0.00016 0.00095 0.00076 -0.00075 -0.00066 -0.00028 -0.00019 -0.00082 -0.00073 -0.00029 -0.00014 -0.00013 0.00002 0.00009 0.00028 -0.00011 0.00008 0.00011 0.00001 -0.00006 -0.00015 0.00010 -0.00015 0.00029 0.00004 0.00012 0.00020 0.00004 0.00012 -0.00004 -0.00027 0.00006 -0.00018 -0.00004 -0.00011 -0.00014 -0.00021 0.00029 0.00008 0.00010 -0.00011 -0.00009 -0.00017 0.00013 0.00005 -0.00022 -0.00014 0.00003 0.00011 -0.00021 -0.00021 0.00002 0.00003 -0.00001 0.00004 0.00006 0.00011 0.00020 0.00014 0.00019 0.00013 2.79963 1.87500 2.73036 2.77594 2.77514 2.63611 1.91709 1.91865 2.88522 2.89634 2.08964 2.69503 2.65237 2.80002 2.65471 2.69661 2.65173 2.66587 2.67673 2.06930 2.72502 2.69596 2.07390 2.68276 2.07018 2.67762 2.07124 2.67745 2.07081 2.07125 2.08443 2.09353 2.11757 2.09377 2.08436 2.11789 1.88049 2.07221 2.07456 2.03524 2.10082 2.10892 2.07343 2.00586 1.99266 1.78163 1.78518 1.95940 1.94605 1.92958 2.26086 2.09270 1.89147 2.11149 2.28018 1.92520 2.24609 2.11189 1.89249 2.29106 2.09955 2.10365 2.12150 2.05800 2.08241 2.11798 2.08279 2.08154 2.11255 2.08909 2.09007 2.09897 2.09414 2.07223 2.10263 2.10828 2.07236 2.11382 2.09700 2.10195 2.09265 2.08858 2.10833 2.08848 2.08637 1.91204 1.91536 2.00300 1.88550 1.87568 1.86841 1.91451 1.91197 2.00639 1.88508 1.86615 1.87567 -0.96961 1.08565 -3.09518 -1.77639 1.36038 1.84868 -1.29774 0.61799 2.68539 -1.49338 -2.99635 -0.92896 1.17545 -2.67380 -0.60746 1.50621 0.94121 3.00755 -1.16197 -0.00413 3.13675 -3.13915 0.00174 2.20662 -0.94544 0.03746 -3.11461 -2.05055 1.08057 -2.21476 0.92743 -0.03684 3.10536 2.06050 -1.08049 -0.02532 3.12498 3.12558 -0.00730 -3.13107 0.02072 -0.00078 -3.13218 0.00086 -3.12578 3.13262 0.00597 0.00619 -3.13354 -3.12451 0.01895 0.02379 -3.13081 -3.11835 0.01023 3.13742 -0.01374 -0.00352 3.12851 3.11739 -0.02188 -0.00777 3.13613 -3.13672 0.00960 -0.00496 3.14136 -0.00650 3.13580 3.13027 -0.01062 -3.13811 0.00277 0.00164 -3.14066 -0.00539 3.13816 -3.13738 0.00616 -0.00109 -3.13971 3.13821 -0.00041 0.00777 -3.13679 -3.13577 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000018 0.006009 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.068594e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 13 13 14 14 15 15 16 17 17 17 18 18 18 4 24 10 17 18 12 27 28 5 7 19 6 9 8 11 8 13 14 10 20 12 12 21 15 22 16 23 16 25 26 29 30 31 32 33 34 1.4816 0.9922 1.4449 1.469 1.4686 1.395 1.0145 1.0153 1.5268 1.5327 1.1057 1.4261 1.4036 1.4817 1.4048 1.427 1.4032 1.4107 1.4165 1.095 1.442 1.4267 1.0975 1.4197 1.0955 1.417 1.0961 1.4168 1.0958 1.0961 1.1031 1.1078 1.1206 1.108 1.103 1.1206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 10 10 17 12 12 27 1 1 1 5 5 7 4 4 6 5 5 8 4 4 8 6 6 7 5 5 10 2 2 9 6 6 12 3 3 10 7 7 15 8 8 16 13 13 16 14 14 15 2 2 2 29 29 30 2 2 2 32 32 33 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 24 17 18 18 27 28 28 5 7 19 7 19 19 6 9 9 8 11 11 8 13 13 7 14 14 10 20 20 9 12 12 12 21 21 10 11 11 15 22 22 16 23 23 16 25 25 15 26 26 29 30 31 30 31 31 32 33 34 33 34 34 107.7441 118.7124 118.858 116.6427 120.363 120.8369 118.7992 114.915 114.154 102.0731 102.2803 112.2837 111.5237 110.5609 129.5371 119.8995 108.3742 120.9788 130.6447 110.3079 128.6937 120.9985 108.4285 131.2684 120.2978 120.5343 121.5431 117.9202 119.3101 121.3571 119.3322 119.2655 121.0399 119.6946 119.7528 120.2612 119.986 118.7325 120.476 120.7894 118.7381 121.1154 120.1464 120.4331 119.8971 119.6696 120.7969 119.6599 119.5429 109.5511 109.7392 114.7787 108.0233 107.4593 107.0563 109.6817 109.5391 114.9732 107.9996 106.9338 107.4693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 24 24 24 17 17 18 18 10 10 10 18 18 18 10 10 10 17 17 17 27 27 28 28 1 1 7 7 19 19 1 1 5 5 19 19 4 4 9 9 4 4 6 6 5 5 11 11 5 5 8 8 4 4 13 13 4 4 8 8 6 6 7 7 5 5 20 20 2 2 9 9 6 6 21 21 7 7 22 22 8 8 23 23 13 13 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 4 4 4 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 5 7 19 9 12 9 12 29 30 31 29 30 31 32 33 34 32 33 34 10 11 10 11 6 9 6 9 6 9 8 13 8 13 8 13 8 11 8 11 10 20 10 20 7 14 7 14 12 21 12 21 6 14 6 14 15 22 15 22 16 23 16 23 2 12 2 12 3 11 3 11 3 10 3 10 16 25 16 25 15 26 15 26 14 26 14 -55.5528 62.1789 -177.3501 -101.7504 77.9611 105.9184 -74.3701 35.5745 154.0159 -85.3962 -171.4909 -53.0496 67.5383 -153.2869 -34.916 86.1935 53.8195 172.1904 -66.7001 -0.2392 179.7157 -179.8966 0.0583 126.3801 -54.2094 2.1264 -178.463 -117.5423 61.8682 -126.8537 53.1759 -2.0947 177.9348 118.1047 -61.8657 -1.4342 179.0564 179.0901 -0.4192 -179.4019 1.1709 -0.0386 -179.4657 0.0434 -179.0947 179.489 0.3509 0.3485 -179.53 -179.0379 1.0837 1.3566 -179.3938 -178.6703 0.5793 179.7629 -0.7716 -0.2048 179.2607 178.6155 -1.2477 -0.4373 179.6994 -179.7371 0.5455 -0.2896 179.9929 -0.3674 179.6776 179.3441 -0.611 -179.7881 0.1667 0.092 -179.9532 -0.2963 179.8154 -179.7602 0.3516 -0.0614 -179.8943 179.8032 -0.0297 0.4342 -179.7328 -179.6773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,16,15,14,13,11,9,8,7,6,5,12,10,4,3,2,1/E:(1,2)/CRV: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:34ONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s2s9;s6;s3s10s11;s7;s8;s13;s14s15;s2;s2;s4;s9;s11;s13;s14;s1;s15;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.432119 0.000000 6.516260 3.033557 0.000000 1.424545 5.020490 5.716601 0.000000 2.458976 3.686611 4.214787 1.521328 0.000000 3.472582 4.253496 3.691045 2.419979 1.425119 0.000000 2.453329 6.058877 6.038926 1.527642 2.377495 2.353641 0.000000 3.471802 5.695187 5.021767 2.423766 2.353807 1.474773 1.427075 0.000000 3.169958 2.401487 3.760257 2.619068 1.380676 2.438407 3.738181 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13229 0.85952 0.94446 0.88982 1.35235 1.14484 0.96510 0.55793 0.39510 0.18063 1.15945 0.83074 0.83111 0.81500 0.89322 1.21402 0.88727 0.07086 0.42763 0.06583 1.15920 0.83113 0.82648 0.79830 0.97269 0.95293 1.18999 0.17071 0.17882 0.55673 1.17435 0.81393 0.73516 0.63531 0.89326 0.87297 0.81953 0.10009 0.14842 0.14243 1.17429 0.81371 0.74822 0.40191 0.92627 0.89811 0.80126 -0.06419 -0.15440 0.24392 1.17432 0.81367 0.75467 0.43645 0.91698 0.93407 0.77296 -0.07030 -0.19019 0.21570 1.17436 0.81369 0.75532 0.39842 0.93280 0.90288 0.76865 -0.08784 -0.11604 0.22764 1.17433 0.81369 0.75540 0.43293 0.91515 0.93424 0.77234 -0.05133 -0.12437 0.22391 1.17436 0.81385 0.75024 0.58314 0.93320 0.94861 0.74689 0.10673 0.26737 0.22151 1.17431 0.81397 0.74923 0.38149 0.84132 0.90415 0.84379 -0.09766 -0.04561 0.24688 1.17423 0.81398 0.73858 0.57047 0.90821 0.93998 0.81851 0.16332 0.20864 0.26880 1.17441 0.81386 0.76418 0.35376 0.89224 0.88236 0.79067 -0.09852 -0.09033 0.18773 1.17433 0.81399 0.75069 0.55920 0.93393 0.94718 0.75694 0.06200 0.18847 0.23064 1.17432 0.81401 0.74963 0.53690 0.92519 0.94502 0.77084 0.06727 0.17313 0.24486 1.17438 0.81413 0.75551 0.51160 0.94209 0.91722 0.76129 0.15486 -0.04279 0.24716 1.17439 0.81410 0.75549 0.51443 0.92510 0.93573 0.75731 0.04626 0.07546 0.24405 1.17428 0.81430 0.73246 0.70245 0.91271 0.94468 0.82239 0.20225 0.20853 0.12673 1.17429 0.81429 0.73365 0.69936 0.90934 0.91467 0.85235 0.21074 0.18245 0.14846 0.51050 0.24498 0.51251 0.19594 0.51984 0.24391 0.51789 0.22033 0.52079 0.23748 0.49062 0.17028 0.51917 0.25076 0.51934 0.25203 0.50332 0.22685 0.50535 0.20796 0.51248 0.24344 0.51474 0.26705 0.51598 0.27071 0.51280 0.25338 0.51225 0.24121 0.52439 0.29898 1.8735 3.5449 -1.1099 4.1603 -88.6214 -103.5461 -106.8248 3.2168 -3.3922 -4.2070 11.0427 -3.8820 -7.1607 3.2168 -3.3922 -4.2070 -19.5298 87.3201 -23.3598 -7.3740 28.9087 -14.8419 -3.8815 -6.6234 0.6730 -7.3774 -4958.9582 -1235.8364 -309.1607 38.5263 -73.5749 12.0809 -102.3728 -19.3735 -36.0587 -1076.3440 -1023.7657 -267.9530 -50.4933 -45.0642 -2.3074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,16,15,14,13,11,9,8,7,6,5,12,10,4,3,2,1/E:(1,2)/CRV: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:34ONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s2s9;s6;s3s10s11;s7;s8;s13;s14s15;s2;s2;s4;s9;s11;s13;s14;s1;s15;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.583149 0.000000 6.598735 2.886266 0.000000 1.481553 5.119665 5.741725 0.000000 2.536150 3.760824 4.231394 1.526815 0.000000 3.570561 4.279011 3.720151 2.427843 1.426122 0.000000 2.530335 6.132467 6.073058 1.532716 2.382409 2.359852 0.000000 3.567636 5.735884 5.063437 2.429794 2.358309 1.481746 1.427041 0.000000 3.247269 2.469439 3.739167 2.651372 1.403620 2.449412 3.768058 3.688188 0.000000 4.578848 1.444918 2.453966 3.915160 2.448847 2.834216 4.769337 4.295057 1.416494 0.000000 4.814157 3.814295 2.446915 3.761537 2.463712 1.404843 3.737118 2.623157 2.848942 2.484156 0.000000 5.229541 2.517047 1.395025 4.348137 2.836428 2.443057 4.754452 3.875603 2.467173 1.441981 1.426664 0.000000 3.217077 7.523063 7.413518 2.647142 3.764241 3.695726 1.403225 2.463347 5.126934 6.170366 5.021178 6.124361 0.000000 4.808020 6.880411 5.704531 3.766133 3.743718 2.634969 2.461239 1.410689 5.020931 5.439633 3.327297 4.733831 2.861474 0.000000 4.546591 8.427164 7.861220 3.901891 4.750093 4.280568 2.428993 2.820747 6.152500 7.012482 5.414582 6.695763 1.419719 2.463954 0.000000 5.193627 8.147364 7.117278 4.330220 4.738641 3.869319 2.811962 2.433138 6.105668 6.702927 4.720782 6.108849 2.461854 1.417004 1.416815 0.000000 6.621721 1.468952 3.361219 5.998478 4.688088 5.153285 7.007555 6.589942 3.452848 2.506986 4.603498 3.306056 8.386586 7.689063 9.275705 8.967501 0.000000 6.256734 1.468613 3.311085 6.040050 4.711712 5.151502 7.015771 6.583257 3.486802 2.508578 4.581769 3.278871 8.384320 7.663835 9.255262 8.937999 2.499888 0.000000 2.025580 5.426903 6.288463 1.105747 2.198682 3.175052 2.194422 3.173180 3.039352 4.347457 4.438317 4.915034 3.020419 4.437332 4.324783 4.888643 6.089851 6.499827 0.000000 3.186821 2.652738 4.608733 2.958586 2.185716 3.453798 4.334745 4.543379 1.095024 2.158264 3.943722 3.449006 5.592335 5.926880 6.762998 6.899297 3.538363 3.590822 3.114255 0.000000 5.693587 4.701704 2.685147 4.610169 3.463295 2.183569 4.271866 2.941714 3.946386 3.477308 1.097461 2.188840 5.402586 3.161199 5.515943 4.571203 5.389372 5.357164 5.299537 5.041117 0.000000 3.123483 8.025871 8.236063 2.927936 4.305058 4.532279 2.174501 3.457430 5.566858 6.753415 5.910450 6.898039 1.095499 3.956949 2.192712 3.457929 8.883375 8.886714 3.066302 5.838286 6.391359 0.000000 5.692362 6.947453 5.328516 4.617558 4.285094 2.959716 3.461932 2.188476 5.406544 5.548366 3.170802 4.588392 3.957502 1.096059 3.455143 2.183857 7.701470 7.667546 5.303782 6.407045 2.651015 5.052981 0.000000 0.992186 5.572213 6.401072 2.018769 2.687218 3.506505 2.725568 3.524309 3.381029 4.552327 4.647717 5.086403 3.428265 4.675941 4.594585 5.109419 6.761621 6.049753 2.857393 3.459433 5.467992 3.487753 5.489196 0.000000 5.304048 9.495841 8.950641 4.817073 5.788515 5.374768 3.424403 3.916509 7.185245 8.089627 6.504582 7.791390 2.183433 3.451657 1.095832 2.178365 10.341775 10.316675 5.142216 7.737624 6.567285 2.526720 4.352718 5.370322 0.000000 6.266332 9.055958 7.776268 5.425285 5.772896 4.794112 3.907968 3.427927 7.115489 7.613707 5.469322 6.889211 3.450410 2.178624 2.177189 1.096069 9.851363 9.812232 5.967617 7.948179 5.130722 4.358783 2.509852 6.137897 2.499696 0.000000 7.102324 2.530237 1.014503 6.345887 4.819284 4.537842 6.851498 5.944675 4.056390 2.650316 3.367796 2.099065 8.223383 6.671908 8.760678 8.078214 2.810799 2.757203 6.828604 4.749654 3.696526 8.986223 6.334099 6.924530 9.854691 8.766919 0.000000 7.221350 3.901314 1.015318 6.291411 4.836071 4.053014 6.396082 5.226882 4.565976 3.381199 2.658980 2.104529 7.664426 5.621595 7.933777 7.033300 4.293532 4.239703 6.880903 5.507147 2.462614 8.569075 5.062932 6.978831 9.001336 7.567041 1.747145 0.000000 6.330873 2.111654 3.744844 5.570013 4.378429 4.899782 6.578979 6.245375 3.273424 2.637402 4.524429 3.440325 7.914565 7.361997 8.823471 8.578978 1.103069 3.425761 5.494214 3.342691 5.339623 8.377092 7.445903 6.616972 9.865024 9.477512 3.431938 4.620636 0.000000 7.167936 2.117639 4.357727 6.706395 5.496005 6.116683 7.841525 7.541209 4.167364 3.392154 5.648512 4.338011 9.202637 8.696643 10.172454 9.945714 1.107845 2.724556 6.731754 3.988420 6.463856 9.614208 8.756075 7.330922 11.223558 10.860042 3.685872 5.289642 1.788934 0.000000 7.469225 2.189360 3.011858 6.733540 5.334027 5.532700 7.580031 6.974891 4.230358 3.060311 4.727168 3.401078 8.966780 7.931679 9.729898 9.270231 1.120576 2.912556 6.878891 4.506783 5.322816 9.559762 7.790937 7.552506 10.811384 10.074383 2.302360 3.802683 1.792809 1.791999 0.000000 6.824690 2.116704 4.323909 6.735071 5.509454 6.110968 7.841744 7.530394 4.188644 3.390517 5.629633 4.317700 9.193003 8.670548 10.147420 9.914399 2.729003 1.107958 7.093611 4.025836 6.437321 9.608605 8.724082 6.675298 11.193702 10.820538 3.652372 5.251474 3.693988 2.483301 3.229639 0.000000 5.673384 2.111174 3.658871 5.644734 4.418826 4.891052 6.590903 6.228197 3.333312 2.636353 4.478990 3.388068 7.907983 7.310827 8.783095 8.521003 3.426378 1.103026 6.235829 3.439457 5.275225 8.381997 7.378508 5.332992 9.816801 9.402155 3.348870 4.525254 4.208703 3.695489 3.919429 1.788722 0.000000 7.105424 2.191416 2.957557 6.786347 5.368395 5.543122 7.600562 6.980394 4.270594 3.070447 4.715545 3.382192 8.976283 7.916997 9.720297 9.250833 2.909137 1.120630 7.308271 4.559908 5.298379 9.574537 7.766052 6.829101 10.796585 10.044087 2.233485 3.742959 3.920192 3.213379 2.887079 1.790716 1.792933 0.000000 0.9621761 0.2361241 0.1998659 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 9870 NPrTT= 50512 LenC2= 8831 LenP2D= 29072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.47D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.605816404423 -764.702971466502 -0.097155062079 -764.869544899983 -0.166573433481 -764.880560462338 -0.011015562355 -764.886027676622 -0.005467214284 -764.886430285256 -0.000402608634 -764.886462730366 -0.000032445110 -764.886468183761 -0.000005453396 -764.886561224159 -0.000093040398 -764.886561472009 -0.000000247850 -764.886561484407 -0.000000012398 -764.886561648422 -0.000000164015 -764.886561657230 -0.000000008808 -764.886561657826 -0.000000000596 -764.886561657845 -0.000000000019 -764.886561657867 -0.000000000022 -764.886561658 16 7.617030972017e+02 -4.293841105581e+03 1.510764505228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37104247e-01 1.39466499e+00 -4.36687003e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 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 1 1 1 -0.002132362 -0.030998286 -0.018093284 0.010354097 0.022894261 -0.000289470 0.000130245 -0.008533174 -0.007785622 -0.000350637 0.011194844 0.013329487 -0.015748317 0.003797907 0.005968553 -0.010481766 -0.010930337 -0.000136018 0.015094134 0.004222512 0.006408766 0.009839468 -0.013284443 0.000289483 0.002282100 -0.000992946 -0.000064523 -0.000047474 -0.020364521 -0.001825597 0.007960493 0.001589045 -0.000024556 0.005754790 0.015162382 0.004611475 -0.008596680 -0.006058853 -0.000060169 -0.004695228 0.009685372 -0.000251757 -0.011220744 -0.008610595 -0.001000953 -0.000757726 0.014018170 0.000466523 -0.001605533 -0.014608833 0.000773907 -0.002680279 -0.019310942 0.000395075 -0.000090158 0.004981439 -0.001439432 0.002884658 0.000676587 -0.000139855 -0.000128993 0.007716611 0.000229432 -0.001409532 -0.004282726 0.000017886 0.001548565 0.006048788 0.000106062 0.000619403 0.004922348 -0.005212134 -0.004847012 0.000110996 -0.000075773 -0.003474079 0.003277340 0.000071535 0.006607582 -0.001410683 0.003070313 -0.005666392 0.010164136 0.002023068 -0.000234767 0.000063633 -0.000190542 0.003079024 -0.000805367 -0.000254164 0.001104303 0.008731465 -0.000005863 0.002774139 0.001297957 0.000105151 -0.001137798 0.001020061 -0.000011631 0.005272474 0.008615851 -0.001005371 0.030998286 0.007729710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.899525869681 -764.899539341825 -0.000013472145 -764.899539029937 0.000000311888 -764.899539454143 -0.000000424206 -764.899539458570 -0.000000004427 -764.899539462868 -0.000000004298 -764.899539463002 -0.000000000134 -764.899539463050 -0.000000000048 -764.899539463047 0.000000000003 -764.899539463 9 7.610162687377e+02 -4.267138948621e+03 1.497919740377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752064 -14.008639 -13.989268 -9.949991 -9.949387 -9.925930 -9.915437 -9.915010 -9.910597 -9.908657 -9.905600 -9.904594 -9.903952 -9.903800 -9.902575 -9.898595 -9.895595 -9.892591 -0.917027 -0.854406 -0.821657 -0.796515 -0.755430 -0.709151 -0.685987 -0.665231 -0.644966 -0.640489 -0.608383 -0.586492 -0.557072 -0.529093 -0.522094 -0.516697 -0.478780 -0.469414 -0.449188 -0.445586 -0.411461 -0.410248 -0.406361 -0.400919 -0.390083 -0.385665 -0.380585 -0.376663 -0.367026 -0.348297 -0.347839 -0.336703 -0.331560 -0.326370 -0.319614 -0.315323 -0.299720 -0.297110 -0.275982 -0.267852 -0.241357 -0.226505 -0.210561 -0.197457 -0.168452 -0.157642 -0.060992 -0.045949 -0.015904 0.006181 0.046106 0.061416 0.082499 0.087387 0.096209 0.099279 0.106122 0.117556 0.124300 0.131183 0.133616 0.139850 0.142469 0.147787 0.150031 0.159647 0.170463 0.172293 0.178370 0.185434 0.192811 0.194196 0.204528 0.206609 0.214190 0.227561 0.236696 0.239545 0.246234 0.260690 0.266746 0.272200 0.276869 0.280220 0.281888 0.289097 0.296005 0.309629 0.316827 0.320388 0.335164 0.341294 0.342956 0.350205 0.357209 0.358598 0.361896 0.370253 0.378278 0.384367 0.393737 0.398686 0.407814 0.413273 0.415685 0.422107 0.425072 0.429249 0.432851 0.445363 0.450400 0.461217 0.467278 0.476083 0.494517 0.509898 0.516445 0.533055 0.538672 0.546317 0.560579 0.568902 0.583245 0.602890 0.604713 0.618471 0.630977 0.652270 0.654952 0.669662 0.686890 0.716101 0.724699 0.740012 0.762482 0.779113 0.804909 0.822369 0.829164 0.847597 0.860327 0.875688 0.878102 0.918922 0.923659 0.925838 0.938791 0.957969 0.976373 0.990314 1.009044 1.016323 1.031562 1.048319 1.053428 1.070460 1.089209 1.109586 1.112586 1.132029 1.140627 1.174322 1.188937 1.191622 1.206774 1.215597 1.237323 1.263757 1.294637 1.361084 1.401536 1.437318 1.459747 1.499503 1.544208 1.660555 22.277791 22.456102 22.529715 22.555027 22.577379 22.586432 22.625705 22.633522 22.666357 22.691517 22.712391 22.743295 22.756284 22.802389 22.832444 31.503785 31.580687 41.502355 29.118678 22.046704 22.049160 15.958572 15.956258 15.956505 15.958517 15.958518 15.952377 15.952205 15.955961 15.954817 15.952051 15.956140 15.954791 15.953640 15.953120 15.951928 2.509487 1.758325 1.905257 1.540497 1.526725 1.578428 1.630785 1.655943 1.674892 1.435086 1.699215 1.519898 1.517465 1.475509 1.449853 1.576944 1.269693 1.321646 1.592679 1.302406 1.329610 1.267155 1.452379 1.401048 1.285010 1.196187 1.223722 1.264322 1.462523 1.349891 1.030006 1.281936 1.297252 1.185262 1.072113 1.514256 1.500367 1.569633 1.220731 1.996811 1.184564 1.370335 2.014962 1.292295 1.530141 1.734947 1.469968 1.417197 1.528677 1.593448 1.253851 1.608384 1.246390 1.418509 1.571479 1.224434 1.279101 1.253917 1.192688 1.132617 1.347229 1.637147 1.384498 1.238956 1.504525 1.325863 1.240431 1.234168 1.094622 1.109561 1.053210 1.600067 1.404358 1.479414 1.791725 1.523927 1.282819 1.531702 1.558384 1.547874 1.559353 1.365977 1.555126 1.560855 1.416482 1.600933 1.274858 1.236142 1.528583 1.877798 1.406993 1.462458 1.791499 1.335877 1.459044 1.696350 1.967264 1.570621 1.989233 1.846512 1.870087 2.288523 1.737969 2.247785 2.323135 1.645068 2.404742 2.434629 2.289168 2.277436 2.445253 1.898169 2.026545 1.635844 1.640064 1.925493 1.949382 1.778446 1.836145 2.393934 1.996161 1.956616 1.719788 2.162897 2.450245 2.760278 2.623711 2.917499 2.376923 2.915109 2.315450 2.485024 2.679964 2.236867 2.375697 2.755432 2.415761 2.335263 2.511766 2.679240 2.750873 2.908871 2.928464 2.822147 2.879266 2.986816 2.880924 2.971470 2.809548 2.762158 2.808060 2.956202 2.936488 2.985569 2.728982 2.474166 2.625455 2.816470 2.564630 2.843900 2.654129 2.650001 2.882139 2.923726 2.811816 2.538508 2.867889 2.826145 2.772464 3.041715 3.005934 3.369795 2.959262 3.270978 4.211334 4.773461 57.412349 57.407890 57.410279 57.392818 57.395496 57.405176 57.410991 57.409542 57.408578 57.402100 57.389872 57.392526 57.402395 57.386002 57.383826 80.070883 80.069559 105.850572 7.610162687377D+02 PT2346.500S Sat Dec 9 17:34:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 H H H -0.422052 -0.195125 -0.636974 -0.335450 0.210906 0.241655 0.230135 0.153714 -0.545904 0.188118 -0.604724 0.329631 -0.417367 -0.401150 -0.235453 -0.242330 -0.640776 -0.639606 0.244522 0.291546 0.236251 0.261786 0.241725 0.339104 0.230076 0.228630 0.269835 0.286688 0.244077 0.218209 0.213311 0.233816 0.246545 0.176632 0.00000 -9.92593 -9.91544 -9.91501 -9.91060 -9.90866 -9.90560 -9.90459 -9.90395 -9.90380 -9.90258 -9.89860 -9.89559 -9.89259 -0.91703 -0.85441 -0.82166 -0.79652 -0.75543 -0.70915 -0.68599 -0.66523 -0.64497 -0.64049 -0.60838 -0.58649 -0.55707 -0.52909 -0.52209 -0.51670 -0.47878 -0.46941 -0.44919 -0.44559 -0.41146 -0.41025 -0.40636 -0.40092 -0.39008 -0.38566 -0.38059 -0.37666 -0.36703 -0.34830 -0.34784 -0.33670 -0.33156 -0.32637 -0.31961 -0.31532 -0.29972 -0.29711 -0.27598 -0.26785 -0.24136 -0.22651 -0.21056 -0.19746 -0.16845 -0.15764 -0.06099 -0.04595 -0.01590 0.00618 0.04611 0.06142 0.08250 0.08739 0.09621 0.09928 0.10612 0.11756 0.12430 0.13118 0.13362 0.13985 0.14247 0.14779 0.15003 0.15965 0.17046 0.17229 0.17837 0.18543 0.19281 0.19420 0.20453 0.20661 0.21419 0.22756 0.23670 0.23954 0.24623 0.26069 0.26675 0.27220 0.27687 0.28022 0.28189 0.28910 0.29600 0.30963 0.31683 0.32039 0.33516 0.34129 0.34296 0.35020 0.35721 0.35860 0.36190 0.37025 0.37828 0.38437 0.39374 0.39869 0.40781 0.41327 0.41568 0.42211 0.42507 0.42925 0.43285 0.44536 0.45040 0.46122 0.46728 0.47608 0.49452 0.50990 0.51645 0.53305 0.53867 0.54632 0.56058 0.56890 0.58325 0.60289 0.60471 0.61847 0.63098 0.65227 0.65495 0.66966 0.68689 0.71610 0.72470 0.74001 0.76248 0.77911 0.80491 0.82237 0.82916 0.84760 0.86033 0.87569 0.87810 0.91892 0.92366 0.92584 0.93879 0.95797 0.97637 0.99031 1.00904 1.01632 1.03156 1.04832 1.05343 1.07046 1.08921 1.10959 1.11259 1.13203 1.14063 1.17432 1.18894 1.19162 1.20677 1.21560 1.23732 1.26376 1.29464 1.36108 1.40154 1.43732 1.45975 1.49950 1.54421 1.66056 22.27779 22.45610 22.52971 22.55503 22.57738 22.58643 22.62570 22.63352 22.66636 22.69152 22.71239 22.74330 22.75628 22.80239 22.83244 31.50379 31.58069 41.50235 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13240 0.85942 0.95074 0.90719 1.35102 1.11198 0.95990 0.56462 0.39762 0.20040 1.15910 0.83124 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0.93600 0.76659 0.05913 0.17213 0.24935 1.17442 0.81416 0.75514 0.52542 0.93580 0.90789 0.75727 0.14826 -0.03610 0.25188 1.17443 0.81413 0.75543 0.52606 0.91967 0.92634 0.75291 0.04645 0.07214 0.24862 1.17430 0.81437 0.73211 0.69491 0.90820 0.92936 0.83221 0.19539 0.20732 0.13219 1.17430 0.81437 0.73217 0.69392 0.90895 0.92772 0.83332 0.19622 0.20479 0.13398 0.51212 0.24254 0.51261 0.20942 0.51503 0.25823 0.51468 0.22760 0.51654 0.24760 0.48808 0.17655 0.51588 0.25789 0.51612 0.25956 0.49446 0.19528 0.49622 0.20104 0.51202 0.24622 0.51235 0.26879 0.51230 0.30829 0.51222 0.26786 0.51199 0.24703 0.51267 0.31003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 H H H -0.435283 -0.252011 -0.691322 -0.337487 0.203509 0.268663 0.217796 0.148258 -0.566774 0.251527 -0.636442 0.410500 -0.405144 -0.386154 -0.234135 -0.236188 -0.620358 -0.619744 0.245341 0.277970 0.226739 0.257719 0.235867 0.335371 0.226234 0.224318 0.310258 0.302740 0.241767 0.218858 0.179405 0.219920 0.240978 0.177305 0.00000 9.17862693e-01 1.41779523e+00 -3.30863783e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3330 3.6037 -0.0841 4.2938 -87.1181 -101.8955 -107.3222 2.8442 0.5281 -0.9436 11.6605 -3.1169 -8.5436 2.8442 0.5281 -0.9436 -14.2227 90.4419 -20.9969 4.5361 27.5782 -2.0559 -2.4733 -8.6606 8.2928 2.7680 -5102.0514 -1251.0298 -315.2092 28.3590 -22.5198 8.7247 -84.0331 -22.2817 -40.0219 -1063.5758 -1059.2002 -271.1845 -18.7322 -19.2976 -2.7956 0 -764.8995395 4.435E-9 3.053E-5 8.6692879,-2.3173535,-6.3519344,2.1145834,0.3926559,-0.7015177 C01 [X(C15H16N2O1)] 0.9178627 1.4177952 -0.0330864 @ 0.000000992 0.000018503 0.000021309 -0.000064042 0.000036575 -0.000022591 -0.000011004 -0.000028898 -0.000003877 -0.000003192 0.000069584 -0.000072385 0.000052736 -0.000055870 -0.000011191 0.000022718 0.000051687 0.000008770 -0.000002137 -0.000000233 0.000014217 0.000025072 -0.000029477 -0.000010063 -0.000035230 0.000014934 0.000003634 0.000015099 -0.000095397 -0.000001964 -0.000022677 -0.000003297 0.000004889 0.000003378 0.000076667 0.000005072 -0.000052861 0.000036172 0.000014765 -0.000065731 0.000009036 -0.000006300 0.000039736 -0.000049254 0.000001515 0.000066089 0.000016192 0.000005822 0.000029851 0.000019573 -0.000010121 -0.000069953 -0.000085947 0.000082848 -0.000005490 -0.000002074 0.000034554 -0.000000212 0.000002119 -0.000003583 -0.000004745 -0.000022232 -0.000003169 0.000021803 0.000010079 -0.000003767 0.000006056 -0.000017654 0.000006523 -0.000000024 -0.000003823 -0.000000415 0.000010539 0.000017704 -0.000003046 0.000001865 -0.000012528 0.000003375 -0.000029753 0.000013062 -0.000007621 0.000015933 -0.000032741 0.000001893 0.000004579 0.000006614 -0.000006324 -0.000007601 0.000001340 -0.000000375 -0.000001381 -0.000027551 -0.000015347 0.000016893 0.000005674 -0.000021313 0.000014150 0.000019300 -0.000001669 0.000028543 0.000042163 -0.000004063 224.17329999999987 AuxInfo=1/0/N:17,18,16,15,14,13,11,9,8,7,6,5,12,10,4,3,2,1/E:(1,2)/CRV: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:34ONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s2s9;s6;s3s10s11;s7;s8;s13;s14s15;s2;s2;s4;s9;s11;s13;s14;s1;s15;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000225619 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,16,15,14,13,11,9,8,7,6,5,12,10,4,3,2,1/E:(1,2)/CRV: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:34ONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s2s9;s6;s3s10s11;s7;s8;s13;s14s15;s2;s2;s4;s9;s11;s13;s14;s1;s15;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32390.inp" -scrdir="/scratch/" chk=000225619-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 000225619 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 16 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000048 0.046381 0.010495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.485497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.3034211320 212 496 212 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,16,15,14,13,11,9,8,7,6,5,12,10,4,3,2,1/E:(1,2)/CRV: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:34ONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s2s9;s6;s3s10s11;s7;s8;s13;s14s15;s2;s2;s4;s9;s11;s13;s14;s1;s15;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.583149 0.000000 6.598735 2.886266 0.000000 1.481553 5.119664 5.741725 0.000000 2.536149 3.760824 4.231394 1.526815 0.000000 3.570562 4.279010 3.720150 2.427843 1.426123 0.000000 2.530336 6.132466 6.073057 1.532717 2.382409 2.359852 0.000000 3.567637 5.735884 5.063437 2.429794 2.358309 1.481746 1.427041 0.000000 3.247268 2.469438 3.739167 2.651372 1.403621 2.449413 3.768058 3.688189 0.000000 4.578848 1.444917 2.453966 3.915160 2.448847 2.834216 4.769337 4.295057 1.416493 0.000000 4.814157 3.814294 2.446914 3.761537 2.463712 1.404843 3.737118 2.623157 2.848942 2.484156 0.000000 5.229541 2.517046 1.395025 4.348137 2.836428 2.443056 4.754452 3.875603 2.467173 1.441981 1.426663 0.000000 3.217078 7.523062 7.413518 2.647142 3.764241 3.695727 1.403225 2.463347 5.126934 6.170367 5.021178 6.124361 0.000000 4.808021 6.880411 5.704531 3.766134 3.743718 2.634969 2.461239 1.410689 5.020932 5.439634 3.327297 4.733831 2.861474 0.000000 4.546591 8.427164 7.861219 3.901890 4.750092 4.280568 2.428993 2.820747 6.152500 7.012482 5.414583 6.695762 1.419718 2.463954 0.000000 5.193627 8.147363 7.117277 4.330219 4.738641 3.869318 2.811961 2.433137 6.105668 6.702927 4.720782 6.108849 2.461854 1.417003 1.416815 0.000000 6.621721 1.468952 3.361220 5.998477 4.688088 5.153285 7.007555 6.589942 3.452847 2.506985 4.603498 3.306057 8.386586 7.689063 9.275705 8.967500 0.000000 6.256734 1.468614 3.311085 6.040050 4.711712 5.151502 7.015771 6.583257 3.486801 2.508578 4.581769 3.278870 8.384320 7.663835 9.255262 8.937999 2.499889 0.000000 2.025579 5.426903 6.288463 1.105746 2.198681 3.175051 2.194422 3.173180 3.039352 4.347457 4.438317 4.915033 3.020419 4.437332 4.324782 4.888642 6.089851 6.499827 0.000000 3.186821 2.652737 4.608732 2.958586 2.185716 3.453798 4.334745 4.543379 1.095024 2.158264 3.943722 3.449006 5.592335 5.926881 6.762998 6.899297 3.538363 3.590821 3.114255 0.000000 5.693587 4.701704 2.685147 4.610169 3.463296 2.183569 4.271866 2.941714 3.946386 3.477309 1.097462 2.188840 5.402586 3.161199 5.515943 4.571203 5.389372 5.357164 5.299537 5.041117 0.000000 3.123484 8.025871 8.236063 2.927936 4.305058 4.532280 2.174502 3.457430 5.566859 6.753415 5.910451 6.898039 1.095499 3.956949 2.192711 3.457928 8.883375 8.886713 3.066302 5.838287 6.391359 0.000000 5.692362 6.947453 5.328515 4.617557 4.285094 2.959716 3.461931 2.188476 5.406544 5.548366 3.170802 4.588392 3.957501 1.096059 3.455143 2.183857 7.701469 7.667546 5.303781 6.407044 2.651015 5.052980 0.000000 0.992186 5.572213 6.401071 2.018770 2.687217 3.506506 2.725569 3.524310 3.381029 4.552327 4.647718 5.086402 3.428266 4.675942 4.594585 5.109419 6.761621 6.049752 2.857393 3.459432 5.467993 3.487754 5.489196 0.000000 5.304049 9.495841 8.950640 4.817072 5.788514 5.374768 3.424403 3.916508 7.185245 8.089627 6.504582 7.791389 2.183433 3.451656 1.095832 2.178364 10.341774 10.316675 5.142216 7.737624 6.567285 2.526719 4.352717 5.370323 0.000000 6.266332 9.055957 7.776267 5.425285 5.772896 4.794112 3.907968 3.427927 7.115489 7.613707 5.469322 6.889211 3.450410 2.178624 2.177189 1.096069 9.851363 9.812232 5.967616 7.948179 5.130722 4.358782 2.509851 6.137897 2.499696 0.000000 7.102324 2.530237 1.014503 6.345887 4.819285 4.537842 6.851498 5.944675 4.056390 2.650316 3.367795 2.099065 8.223382 6.671908 8.760678 8.078213 2.810800 2.757203 6.828603 4.749654 3.696526 8.986223 6.334099 6.924530 9.854690 8.766919 0.000000 7.221351 3.901314 1.015318 6.291411 4.836071 4.053014 6.396082 5.226882 4.565976 3.381200 2.658979 2.104530 7.664426 5.621595 7.933777 7.033299 4.293532 4.239703 6.880903 5.507147 2.462614 8.569076 5.062932 6.978832 9.001335 7.567041 1.747145 0.000000 6.330872 2.111653 3.744844 5.570013 4.378429 4.899781 6.578979 6.245375 3.273424 2.637401 4.524428 3.440325 7.914564 7.361997 8.823471 8.578977 1.103069 3.425761 5.494214 3.342690 5.339624 8.377092 7.445903 6.616972 9.865023 9.477511 3.431938 4.620637 0.000000 7.167935 2.117639 4.357727 6.706395 5.496005 6.116683 7.841525 7.541209 4.167364 3.392153 5.648511 4.338011 9.202637 8.696643 10.172454 9.945713 1.107845 2.724557 6.731753 3.988420 6.463856 9.614208 8.756075 7.330922 11.223557 10.860042 3.685873 5.289643 1.788934 0.000000 7.469225 2.189360 3.011859 6.733540 5.334028 5.532700 7.580031 6.974892 4.230358 3.060311 4.727168 3.401078 8.966780 7.931679 9.729898 9.270231 1.120576 2.912556 6.878890 4.506782 5.322817 9.559763 7.790938 7.552507 10.811384 10.074383 2.302361 3.802684 1.792809 1.791998 0.000000 6.824690 2.116705 4.323910 6.735071 5.509454 6.110969 7.841745 7.530395 4.188644 3.390517 5.629633 4.317700 9.193003 8.670548 10.147420 9.914399 2.729003 1.107959 7.093610 4.025836 6.437322 9.608605 8.724082 6.675298 11.193702 10.820538 3.652372 5.251475 3.693987 2.483300 3.229639 0.000000 5.673384 2.111174 3.658870 5.644734 4.418826 4.891052 6.590904 6.228197 3.333312 2.636353 4.478990 3.388067 7.907983 7.310827 8.783095 8.521002 3.426378 1.103026 6.235828 3.439456 5.275226 8.381997 7.378508 5.332992 9.816801 9.402155 3.348870 4.525254 4.208702 3.695489 3.919429 1.788722 0.000000 7.105424 2.191417 2.957557 6.786347 5.368396 5.543122 7.600562 6.980394 4.270594 3.070447 4.715546 3.382193 8.976284 7.916998 9.720297 9.250833 2.909137 1.120630 7.308270 4.559907 5.298380 9.574538 7.766053 6.829101 10.796585 10.044087 2.233485 3.742960 3.920192 3.213378 2.887079 1.790716 1.792933 0.000000 C15H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,16,15,14,13,11,9,8,7,6,5,12,10,4,3,2,1/E:(1,2)/CRV: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:34ONNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s2s9;s6;s3s10s11;s7;s8;s13;s14s15;s2;s2;s4;s9;s11;s13;s14;s1;s15;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9621761 0.2361241 0.1998659 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= 9870 NPrTT= 50512 LenC2= 8831 LenP2D= 29072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.47D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.632221364644 -764.721815038640 -0.089593673995 -764.881006797207 -0.159191758567 -764.892020360922 -0.011013563715 -764.899025242712 -0.007004881790 -764.899546704686 -0.000521461974 -764.899579593694 -0.000032889008 -764.899587590093 -0.000007996398 -764.899508857414 0.000078732679 -764.899508941884 -0.000000084469 -764.899509163855 -0.000000221971 -764.899509345574 -0.000000181719 -764.899509361387 -0.000000015813 -764.899509362029 -0.000000000643 -764.899509362167 -0.000000000137 -764.899509362159 0.000000000008 -764.899509362158 0.000000000001 -764.899509362 17 7.610164883452e+02 -4.267139520321e+03 1.497920101481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736098. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 6.84D+02 1.51D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.04D+02 2.17D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 5.99D-01 7.04D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.90D-04 1.16D-03. 72 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 3.72D-08 2.73D-05. 9 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 4.85D-12 3.78D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 2.63D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.024 1.724 182.993 1.311 6.527 97.044 510.018 14.881 403.602 3.760 23.348 153.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2407.800S Sat Dec 9 17:45:09 2017 -18.75206 -14.00863 -13.98926 -9.94999 -9.94938 -9.92592 -9.91544 -9.91501 -9.91060 -9.90866 -9.90559 -9.90459 -9.90395 -9.90380 -9.90257 -9.89859 -9.89558 -9.89259 -0.91702 -0.85440 -0.82165 -0.79651 -0.75543 -0.70915 -0.68598 -0.66523 -0.64496 -0.64049 -0.60838 -0.58649 -0.55707 -0.52909 -0.52209 -0.51670 -0.47878 -0.46941 -0.44919 -0.44558 -0.41146 -0.41025 -0.40636 -0.40092 -0.39008 -0.38566 -0.38058 -0.37666 -0.36702 -0.34830 -0.34784 -0.33670 -0.33156 -0.32637 -0.31961 -0.31532 -0.29972 -0.29711 -0.27598 -0.26785 -0.24135 -0.22650 -0.21056 -0.19745 -0.16845 -0.15764 -0.06099 -0.04595 -0.01590 0.00618 0.04611 0.06141 0.08250 0.08739 0.09621 0.09929 0.10614 0.11756 0.12431 0.13118 0.13362 0.13986 0.14247 0.14779 0.15004 0.15965 0.17047 0.17230 0.17838 0.18544 0.19283 0.19420 0.20453 0.20661 0.21420 0.22756 0.23670 0.23955 0.24624 0.26070 0.26676 0.27225 0.27687 0.28023 0.28189 0.28912 0.29605 0.30965 0.31684 0.32039 0.33517 0.34130 0.34297 0.35023 0.35722 0.35858 0.36191 0.37024 0.37830 0.38438 0.39373 0.39870 0.40786 0.41329 0.41569 0.42214 0.42508 0.42924 0.43287 0.44539 0.45041 0.46123 0.46730 0.47609 0.49453 0.50991 0.51646 0.53306 0.53867 0.54631 0.56059 0.56889 0.58324 0.60288 0.60472 0.61844 0.63098 0.65227 0.65495 0.66966 0.68690 0.71608 0.72470 0.74002 0.76244 0.77911 0.80490 0.82235 0.82920 0.84760 0.86033 0.87569 0.87809 0.91894 0.92365 0.92585 0.93879 0.95798 0.97637 0.99034 1.00908 1.01635 1.03157 1.04834 1.05343 1.07046 1.08921 1.10958 1.11259 1.13204 1.14066 1.17431 1.18895 1.19163 1.20677 1.21560 1.23729 1.26374 1.29467 1.36112 1.40153 1.43735 1.45975 1.49952 1.54422 1.66056 22.27780 22.45611 22.52972 22.55503 22.57738 22.58643 22.62571 22.63353 22.66637 22.69152 22.71240 22.74330 22.75629 22.80239 22.83245 31.50380 31.58069 41.50236 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 H H H -0.435261 -0.252088 -0.691327 -0.337603 0.203495 0.268570 0.217899 0.148241 -0.566930 0.251844 -0.636314 0.410437 -0.405151 -0.386121 -0.234123 -0.236191 -0.620339 -0.619737 0.245345 0.277985 0.226711 0.257701 0.235856 0.335375 0.226225 0.224328 0.310250 0.302732 0.241751 0.218854 0.179385 0.219917 0.240977 0.177307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.099886 -0.252088 -0.078345 -0.092258 0.203495 0.268570 0.217899 0.148241 -0.288946 0.251844 -0.409603 0.410437 -0.147450 -0.150265 -0.007898 -0.011863 0.019651 0.018463 0.00000 -9.37650722e-01 -1.38687107e+00 -2.26532078e-01 2.92024119e+02 1.72427535e+00 1.82993350e+02 1.31110565e+00 6.52737411e+00 9.70443843e+01 -18.1707 -8.1949 -4.3751 -0.0003 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