Gaussian 09 GINC-KIMIK2028 CBGUSER 000237694 EM64L-G09RevD.01 9-Jan-2018 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 228.16199999999986 0 1 AuxInfo=1/0/N:9,10,15,17,16,18,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s1s3;s2s4;s11;s12;s13;s14s15;s13;s14s17;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25699.inp" -scrdir="/scratch/" chk=000237694.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 000237694 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 17 17 18 11 12 5 7 11 6 8 12 7 9 19 8 10 20 21 22 23 24 25 26 27 28 29 30 13 14 15 17 16 18 16 31 32 18 33 34 1.2135 1.2135 1.4948 1.4851 1.4287 1.4948 1.4851 1.4287 1.5275 1.5031 1.1029 1.5275 1.5031 1.1029 1.0948 1.0934 1.0948 1.0934 1.0986 1.0983 1.1004 1.0983 1.1004 1.0986 1.4988 1.4988 1.4002 1.4034 1.4002 1.4034 1.398 1.0928 1.0928 1.3952 1.0928 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 6 8 3 3 7 7 9 4 4 8 8 10 3 3 5 5 21 4 4 6 6 23 5 5 5 25 25 26 6 6 6 28 28 29 1 1 3 2 2 4 11 11 15 12 12 16 13 13 16 14 14 15 13 13 18 14 14 17 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 11 12 12 9 19 9 19 19 10 20 10 20 20 21 22 21 22 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 13 13 4 14 14 15 17 17 16 18 18 16 31 31 15 32 32 18 33 33 17 34 34 126.3223 124.0219 126.3228 124.0225 116.7616 118.1295 121.1625 118.1286 113.3322 116.7617 118.1296 121.1625 118.1285 113.3322 115.4088 120.2086 120.7788 120.6792 111.2535 115.4087 120.2086 120.7787 120.6792 111.2535 111.3244 110.8146 112.3034 107.9211 106.8595 107.391 110.8147 112.3035 111.3245 107.391 107.921 106.8594 121.2064 123.886 114.6741 121.2064 123.8861 114.6742 121.588 117.9784 120.4282 121.5879 117.9784 120.4282 119.7896 120.0732 120.1364 119.7895 120.0732 120.1365 119.7788 119.7935 120.4265 119.7787 119.7935 120.4265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 11 5 5 7 7 12 12 12 12 6 6 8 8 9 9 19 19 3 3 3 7 7 7 19 19 19 10 10 20 20 4 4 4 8 8 8 20 20 20 1 1 3 3 2 2 4 4 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 31 31 13 13 33 33 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 5 5 7 7 11 11 11 11 6 6 8 8 12 12 12 12 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 9 19 21 22 1 13 1 13 10 20 23 24 2 14 2 14 21 22 21 22 25 26 27 25 26 27 25 26 27 23 24 23 24 28 29 30 28 29 30 28 29 30 15 17 15 17 16 18 16 18 16 31 16 31 18 33 18 33 15 32 15 32 17 34 17 34 14 32 14 32 14 34 14 34 -135.0196 5.5672 131.2016 -6.6101 -114.1038 71.2399 -36.476 148.8677 -135.0189 5.568 131.2011 -6.6107 -114.106 71.237 -36.4774 148.8656 -1.228 146.3311 -149.2357 -1.6766 89.7134 -150.1681 -30.0651 157.8739 -82.0077 38.0954 -52.7128 67.4056 -172.4913 -1.2282 146.331 -149.2358 -1.6765 -150.167 -30.0639 89.7147 -82.0065 38.0966 157.8751 67.4066 -172.4903 -52.7118 -143.707 35.4468 30.7869 -150.0593 -143.7051 35.4484 30.7894 -150.057 179.2106 -0.4717 0.0773 -179.605 -179.8825 -0.2953 -0.7185 178.8688 179.2104 -0.4717 0.0774 -179.6047 -179.8823 -0.2952 -0.7185 178.8686 0.2422 179.9241 179.9243 -0.3938 1.0328 -178.5517 -178.5518 1.8637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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= 8613 LenP2D= 27831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.87D-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 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00655 0.00724 0.00782 0.01135 0.01312 0.01454 0.01634 0.01737 0.01889 0.01916 0.02061 0.02090 0.02094 0.02101 0.02103 0.02114 0.02216 0.02492 0.02841 0.03359 0.03576 0.04214 0.04314 0.04419 0.04643 0.04798 0.05771 0.05773 0.05859 0.05865 0.10896 0.11657 0.11711 0.12262 0.14155 0.14386 0.15556 0.15746 0.15920 0.15996 0.16000 0.16000 0.16000 0.16000 0.16012 0.16169 0.16226 0.16447 0.17846 0.18030 0.22000 0.22970 0.24197 0.24751 0.24971 0.25000 0.25005 0.25808 0.26351 0.26951 0.28335 0.28389 0.29784 0.32050 0.32251 0.32438 0.32508 0.32529 0.33367 0.33371 0.33643 0.33669 0.33839 0.33867 0.33869 0.33999 0.34154 0.34259 0.34378 0.34419 0.34489 0.34490 0.34494 0.34550 0.36075 0.41150 0.41205 0.41655 0.41940 0.45347 0.45531 0.46047 0.48724 0.83515 0.98314 RFO step: Lambda=-1.51560281D-07. 1 2 3 0.00212362 0.00000323 0.00000000 0.00000223 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.39556 2.39556 2.83939 2.79675 2.66571 2.83938 2.79675 2.66571 2.90280 2.86484 2.07816 2.90280 2.86484 2.07816 2.07012 2.07233 2.07012 2.07233 2.08913 2.08900 2.08590 2.08900 2.08590 2.08913 2.83862 2.83861 2.68236 2.68333 2.68236 2.68333 2.66148 2.06786 2.06786 2.65669 2.06872 2.06872 2.24392 2.15943 2.24392 2.15944 2.06918 2.00449 2.13236 2.01149 2.01636 2.06919 2.00449 2.13237 2.01149 2.01635 2.01924 2.03710 2.07304 2.07646 2.01347 2.01924 2.03709 2.07304 2.07646 2.01347 1.93977 1.92334 1.93286 1.88235 1.89120 1.89282 1.92334 1.93287 1.93977 1.89282 1.88235 1.89120 2.12579 2.13963 2.01638 2.12579 2.13963 2.01636 2.13494 2.06327 2.08495 2.13494 2.06328 2.08495 2.09869 2.08381 2.10039 2.09869 2.08381 2.10039 2.09950 2.06469 2.11900 2.09949 2.06469 2.11900 -2.36568 0.12040 2.28048 -0.17599 -1.93737 1.25926 -0.55752 2.63910 -2.36566 0.12041 2.28048 -0.17599 -1.93772 1.25960 -0.55786 2.63946 -0.02376 2.58765 -2.62915 -0.01775 1.47752 -2.71995 -0.62561 2.67492 -1.52255 0.57179 -1.00424 1.08147 -3.10738 -0.02376 2.58765 -2.62916 -0.01775 -2.71996 -0.62562 1.47752 -1.52256 0.57179 2.67492 1.08147 -3.10738 -1.00424 -2.83266 0.30296 0.25342 -2.89414 -2.83229 0.30333 0.25309 -2.89447 3.13552 0.01992 -0.00003 -3.11563 3.13736 -0.00746 -0.01003 3.12834 3.13553 0.01992 -0.00002 -3.11563 3.13735 -0.00746 -0.01004 3.12834 0.00501 3.12037 3.12036 -0.04747 0.01510 -3.12317 -3.12317 0.02174 0.00010 0.00010 -0.00003 -0.00001 -0.00006 -0.00002 -0.00001 -0.00006 0.00003 0.00003 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00005 0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00017 0.00017 -0.00006 -0.00011 -0.00002 -0.00006 -0.00011 -0.00002 0.00007 0.00021 0.00001 0.00008 0.00021 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 -0.00002 -0.00003 -0.00003 0.00005 -0.00005 0.00005 -0.00005 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00015 0.00004 0.00015 0.00014 -0.00001 0.00004 -0.00018 0.00003 0.00014 -0.00001 0.00004 -0.00018 0.00003 0.00003 -0.00018 0.00007 -0.00011 0.00011 0.00004 -0.00018 0.00007 -0.00011 0.00011 -0.00014 -0.00003 -0.00017 0.00003 0.00018 0.00015 -0.00003 -0.00017 -0.00014 0.00015 0.00003 0.00018 0.00012 -0.00020 0.00009 0.00012 -0.00021 0.00008 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 -0.00002 -0.00009 0.00011 -0.00002 -0.00009 0.00011 -0.00001 0.00008 -0.00007 -0.00001 0.00008 -0.00007 0.00019 0.00045 -0.00011 -0.00011 -0.00089 -0.00103 -0.00068 -0.00081 0.00019 0.00045 -0.00011 -0.00011 -0.00105 -0.00088 -0.00083 -0.00066 -0.00014 0.00003 0.00007 0.00024 -0.00140 -0.00147 -0.00141 -0.00138 -0.00145 -0.00139 -0.00165 -0.00172 -0.00166 -0.00014 0.00003 0.00007 0.00024 -0.00148 -0.00141 -0.00140 -0.00146 -0.00139 -0.00138 -0.00172 -0.00166 -0.00165 0.00118 0.00121 0.00133 0.00136 0.00134 0.00137 0.00117 0.00120 -0.00020 -0.00020 -0.00023 -0.00023 0.00018 -0.00019 0.00020 -0.00017 -0.00019 -0.00020 -0.00023 -0.00023 0.00017 -0.00020 0.00020 -0.00017 0.00024 0.00024 0.00024 0.00024 -0.00019 0.00019 0.00019 0.00057 0.00002 0.00002 -0.00017 0.00000 -0.00019 -0.00015 0.00001 -0.00018 0.00016 -0.00003 0.00000 0.00014 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00002 -0.00005 0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00010 -0.00003 -0.00003 -0.00006 0.00029 -0.00005 0.00028 -0.00004 0.00002 -0.00006 0.00006 0.00001 -0.00004 0.00004 -0.00007 0.00006 0.00001 0.00003 0.00006 0.00011 -0.00011 -0.00001 0.00001 0.00008 0.00011 -0.00012 -0.00001 -0.00007 -0.00002 0.00004 0.00004 -0.00004 0.00005 -0.00002 0.00004 -0.00007 0.00004 0.00004 -0.00004 -0.00013 0.00001 0.00002 -0.00008 0.00006 0.00012 -0.00007 0.00007 -0.00001 -0.00005 0.00006 -0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00040 0.00039 0.00000 -0.00011 -0.00198 0.00005 -0.00167 0.00035 0.00037 0.00039 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0.00018 -0.00023 0.00011 0.00004 -0.00010 0.00018 -0.00023 0.00010 -0.00021 -0.00004 -0.00013 0.00007 0.00014 0.00020 -0.00004 -0.00013 -0.00021 0.00019 0.00007 0.00014 -0.00001 -0.00019 0.00011 0.00004 -0.00015 0.00021 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00014 0.00015 -0.00001 -0.00013 0.00015 -0.00002 0.00012 -0.00010 -0.00001 0.00011 -0.00010 0.00059 0.00084 -0.00011 -0.00022 -0.00287 -0.00098 -0.00234 -0.00046 0.00057 0.00084 -0.00013 -0.00023 -0.00098 -0.00280 -0.00048 -0.00229 -0.00017 -0.00003 0.00000 0.00015 -0.00226 -0.00234 -0.00221 -0.00228 -0.00236 -0.00223 -0.00250 -0.00258 -0.00244 -0.00019 -0.00005 0.00001 0.00015 -0.00233 -0.00220 -0.00225 -0.00235 -0.00222 -0.00227 -0.00260 -0.00247 -0.00252 0.00283 0.00250 0.00093 0.00061 0.00096 0.00059 0.00280 0.00243 -0.00036 -0.00048 -0.00004 -0.00015 0.00005 0.00000 -0.00027 -0.00032 -0.00044 -0.00051 -0.00007 -0.00013 0.00012 0.00003 -0.00023 -0.00032 0.00020 0.00026 0.00031 0.00037 0.00040 0.00049 0.00045 0.00055 2.39576 2.39576 2.83916 2.79664 2.66550 2.83917 2.79665 2.66551 2.90303 2.86502 2.07817 2.90302 2.86502 2.07817 2.07008 2.07234 2.07008 2.07234 2.08908 2.08896 2.08584 2.08895 2.08585 2.08908 2.83861 2.83862 2.68243 2.68323 2.68243 2.68323 2.66139 2.06786 2.06786 2.65679 2.06870 2.06870 2.24391 2.15987 2.24391 2.15987 2.06929 2.00450 2.13234 2.01137 2.01640 2.06929 2.00452 2.13234 2.01136 2.01640 2.01930 2.03698 2.07322 2.07623 2.01358 2.01929 2.03699 2.07322 2.07623 2.01357 1.93955 1.92329 1.93274 1.88242 1.89134 1.89301 1.92329 1.93274 1.93956 1.89301 1.88242 1.89134 2.12578 2.13944 2.01649 2.12582 2.13947 2.01657 2.13490 2.06329 2.08498 2.13491 2.06328 2.08498 2.09868 2.08367 2.10054 2.09868 2.08367 2.10054 2.09948 2.06480 2.11890 2.09948 2.06480 2.11889 -2.36509 0.12124 2.28037 -0.17621 -1.94023 1.25827 -0.55986 2.63864 -2.36509 0.12125 2.28035 -0.17622 -1.93870 1.25680 -0.55833 2.63716 -0.02393 2.58762 -2.62915 -0.01760 1.47526 -2.72230 -0.62782 2.67264 -1.52492 0.56956 -1.00674 1.07888 -3.10982 -0.02395 2.58760 -2.62915 -0.01760 -2.72230 -0.62782 1.47526 -1.52491 0.56956 2.67265 1.07886 -3.10985 -1.00676 -2.82983 0.30546 0.25435 -2.89354 -2.83133 0.30392 0.25589 -2.89204 3.13515 0.01944 -0.00007 -3.11578 3.13741 -0.00746 -0.01030 3.12802 3.13509 0.01941 -0.00009 -3.11577 3.13747 -0.00742 -0.01027 3.12802 0.00521 3.12063 3.12067 -0.04709 0.01550 -3.12268 -3.12271 0.02229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000020 0.009117 0.002123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.094293e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 17 17 18 11 12 5 7 11 6 8 12 7 9 19 8 10 20 21 22 23 24 25 26 27 28 29 30 13 14 15 17 16 18 16 31 32 18 33 34 1.2677 1.2677 1.5025 1.48 1.4106 1.5025 1.48 1.4106 1.5361 1.516 1.0997 1.5361 1.516 1.0997 1.0955 1.0966 1.0955 1.0966 1.1055 1.1055 1.1038 1.1055 1.1038 1.1055 1.5021 1.5021 1.4194 1.42 1.4194 1.42 1.4084 1.0943 1.0943 1.4059 1.0947 1.0947 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 7 6 8 3 3 7 7 9 4 4 8 8 10 3 3 5 5 21 4 4 6 6 23 5 5 5 25 25 26 6 6 6 28 28 29 1 1 3 2 2 4 11 11 15 12 12 16 13 13 16 14 14 15 13 13 18 14 14 17 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 11 12 12 9 19 9 19 19 10 20 10 20 20 21 22 21 22 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 13 13 4 14 14 15 17 17 16 18 18 16 31 31 15 32 32 18 33 33 17 34 34 128.5672 123.7264 128.5672 123.7269 118.5555 114.849 122.1752 115.2499 115.5286 118.5557 114.8487 122.1757 115.2497 115.5285 115.6939 116.717 118.7765 118.9725 115.3632 115.6939 116.7169 118.7764 118.9725 115.3633 111.1406 110.1991 110.745 107.8507 108.3578 108.4504 110.1991 110.7452 111.1404 108.4503 107.8507 108.3578 121.799 122.5919 115.5302 121.7986 122.5915 115.5289 122.3232 118.2169 119.459 122.3228 118.2173 119.459 120.2462 119.3935 120.3434 120.2463 119.3933 120.3435 120.2923 118.2979 121.4095 120.2921 118.298 121.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 11 5 5 7 7 12 12 12 12 6 6 8 8 9 9 19 19 3 3 3 7 7 7 19 19 19 10 10 20 20 4 4 4 8 8 8 20 20 20 1 1 3 3 2 2 4 4 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 31 31 13 13 33 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 5 5 7 7 11 11 11 11 6 6 8 8 12 12 12 12 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 9 19 21 22 1 13 1 13 10 20 23 24 2 14 2 14 21 22 21 22 25 26 27 25 26 27 25 26 27 23 24 23 24 28 29 30 28 29 30 28 29 30 15 17 15 17 16 18 16 18 16 31 16 31 18 33 18 33 15 32 15 32 17 34 17 34 14 32 14 32 14 34 14 -135.5435 6.8981 130.6617 -10.0833 -111.0029 72.15 -31.9435 151.2094 -135.5423 6.8988 130.6618 -10.0834 -111.023 72.1697 -31.963 151.2297 -1.3612 148.2613 -150.6392 -1.0168 84.6558 -155.8419 -35.8449 153.2618 -87.2359 32.7611 -57.5389 61.9634 -178.0396 -1.3611 148.2614 -150.6395 -1.017 -155.8424 -35.8453 84.6554 -87.2362 32.7609 153.2616 61.9634 -178.0395 -57.5388 -162.2995 17.3583 14.52 -165.8222 -162.2782 17.3798 14.5011 -165.8409 179.6519 1.1411 -0.0018 -178.5125 179.7575 -0.4272 -0.5747 179.2407 179.6525 1.1413 -0.0014 -178.5126 179.7569 -0.4273 -0.575 179.2407 0.2869 178.7839 178.7835 -2.7196 0.8653 -178.9447 -178.9442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:9,10,15,17,16,18,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s1s3;s2s4;s11;s12;s13;s14s15;s13;s14s17;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.180406 0.000000 2.304419 7.327785 0.000000 7.327782 2.304417 7.175122 0.000000 3.494132 7.586102 1.494772 7.618649 0.000000 7.586069 3.494148 7.618609 1.494771 8.295658 0.000000 2.980030 8.607072 1.485140 8.599316 1.527511 9.094457 0.000000 8.607052 2.980046 8.599304 1.485139 9.094492 1.527512 10.039468 0.000000 4.803351 7.961926 2.552879 7.719069 1.503139 8.423787 2.639885 9.187906 0.000000 7.961900 4.803357 7.719024 2.552878 8.423780 1.503138 9.187863 2.639885 8.349258 0.000000 1.213517 6.514425 1.428687 6.546065 2.608714 6.927689 2.573154 7.907939 3.797283 7.237742 0.000000 6.514424 1.213518 6.546065 1.428685 6.927722 2.608717 7.907952 2.573159 7.237772 3.797282 5.785282 0.000000 2.397300 5.047805 2.464802 5.076388 3.300366 5.550789 3.816411 6.446856 4.187272 5.992637 1.498774 4.287529 0.000000 5.047803 2.397302 5.076387 2.464802 5.550819 3.300349 6.446867 3.816406 5.992665 4.187256 4.287528 1.498774 2.789284 0.000000 3.582630 4.766831 2.906638 4.280547 3.564247 4.764281 4.356895 5.702700 3.942284 4.976584 2.530851 3.806973 1.400158 2.420735 0.000000 4.766835 3.582624 4.280539 2.906648 4.764299 3.564239 5.702701 4.356901 4.976601 3.942275 3.806974 2.530850 2.420736 1.400158 1.398038 0.000000 2.923460 4.293103 3.686722 4.840351 4.370007 5.386443 4.867122 6.096170 5.365036 6.157918 2.487812 3.776381 1.403353 2.420951 2.433133 2.805467 0.000000 4.293096 2.923470 4.840358 3.686712 5.386479 4.369975 6.096190 4.867103 6.157951 5.365009 3.776380 2.487813 2.420951 1.403352 2.805467 2.433133 1.395242 0.000000 3.701382 7.169514 2.237210 7.519768 1.102865 8.345654 2.266727 8.994187 2.188353 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13244 0.85923 0.97282 0.84255 1.27673 1.09303 1.03875 0.39802 0.28849 0.28054 1.13244 0.85923 0.97282 0.84255 1.27672 1.09306 1.03873 0.39802 0.28846 0.28057 1.15956 0.83059 0.85378 0.78545 0.92159 1.09829 0.96486 0.08498 0.29743 0.16888 1.15956 0.83059 0.85378 0.78545 0.92160 1.09826 0.96489 0.08499 0.29736 0.16893 1.17436 0.81421 0.75360 0.51420 0.83518 0.93582 0.82327 0.09328 0.07684 0.03514 1.17436 0.81421 0.75360 0.51420 0.83519 0.93580 0.82329 0.09328 0.07680 0.03518 1.17429 0.81431 0.74954 0.60999 0.78973 0.98095 0.87709 0.08045 0.24938 0.11643 1.17429 0.81431 0.74954 0.60999 0.78974 0.98094 0.87710 0.08044 0.24936 0.11645 1.17420 0.81433 0.72888 0.68990 0.93043 0.87226 0.93185 0.22649 0.13303 0.21414 1.17420 0.81433 0.72888 0.68990 0.93043 0.87225 0.93186 0.22649 0.13301 0.21416 1.17450 0.81387 0.79380 0.28476 0.89996 0.79886 0.81214 0.12067 0.14162 0.12797 1.17450 0.81387 0.79380 0.28476 0.89996 0.79888 0.81211 0.12067 0.14159 0.12801 1.17434 0.81392 0.75994 0.41433 0.88318 0.93633 0.80033 -0.01431 -0.24657 0.16564 1.17434 0.81392 0.75994 0.41433 0.88318 0.93634 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0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:9,10,15,17,16,18,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s1s3;s2s4;s11;s12;s13;s14s15;s13;s14s17;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.160364 0.000000 2.341255 7.484976 0.000000 7.485014 2.341248 7.174158 0.000000 3.541276 7.928210 1.502539 7.545051 0.000000 7.928616 3.541384 7.545362 1.502536 8.063886 0.000000 2.972747 8.805805 1.479977 8.573755 1.536095 8.992594 0.000000 8.806046 2.972825 8.573878 1.479975 8.992337 1.536096 9.995618 0.000000 4.882648 8.418345 2.594916 7.633772 1.516010 8.027579 2.671707 9.026535 0.000000 8.418631 4.882697 7.633962 2.594916 8.027491 1.516010 9.026705 2.671714 7.712215 0.000000 1.267678 6.576886 1.410632 6.612672 2.624933 7.061580 2.549219 7.987334 3.838939 7.422072 0.000000 6.576883 1.267678 6.612701 1.410630 7.061344 2.624928 7.987223 2.549221 7.421976 3.838932 5.840682 0.000000 2.432042 5.113881 2.464298 5.134071 3.348105 5.666592 3.817033 6.513395 4.268399 6.151718 1.502131 4.339880 0.000000 5.113881 2.432036 5.134101 2.464278 5.666377 3.348234 6.513297 3.817092 6.151637 4.268442 4.339881 1.502130 2.838400 0.000000 3.699630 4.870967 2.886945 4.289712 3.455461 4.724490 4.308230 5.690987 3.867153 4.970136 2.559565 3.844120 1.419446 2.452020 0.000000 4.870999 3.699584 4.289779 2.886865 4.724367 3.455516 5.690976 4.308198 4.970136 3.867114 3.844123 2.559559 2.452018 1.419446 1.408392 0.000000 2.883391 4.282926 3.743082 4.904339 4.582076 5.596316 4.959624 6.194989 5.599711 6.406744 2.507918 3.807982 1.419957 2.450831 2.452265 2.827281 0.000000 4.282891 2.883441 4.904335 3.743104 5.596054 4.582312 6.194827 4.959787 6.406612 5.599835 3.807982 2.507921 2.450834 1.419956 2.827285 2.452265 1.405858 0.000000 3.692058 7.561496 2.203575 7.411075 1.099716 8.123401 2.238333 8.886479 2.223656 8.210721 2.848843 6.815174 3.361746 5.472772 3.588119 4.705710 4.372166 5.320451 0.000000 7.562228 3.692252 7.411696 2.203569 8.123724 1.099717 8.887086 2.238333 8.211115 2.223655 6.815687 2.848833 5.473246 3.362012 4.706053 3.588334 5.320963 4.372598 8.249346 0.000000 3.720264 9.669009 2.190022 9.265278 2.275902 9.547727 1.095460 10.651967 2.888967 9.454519 3.370108 8.781043 4.640111 7.313481 4.992039 6.385904 5.850291 7.074246 3.160657 9.415397 0.000000 2.787336 9.047190 2.202786 9.085902 2.279061 9.608165 1.096630 10.520665 3.595019 9.778118 2.769440 8.353616 4.132719 6.875790 4.895403 6.241526 5.039601 6.350541 2.536697 9.469760 1.852514 0.000000 9.669082 3.720267 9.265219 2.190021 9.547252 2.275903 10.651753 1.095460 9.454127 2.888978 8.780998 3.370110 7.313437 4.640089 6.385788 4.991912 7.074275 5.850345 9.414562 3.160659 11.297394 11.212093 0.000000 9.047598 2.787508 9.086169 2.202783 9.608035 2.279062 10.520809 1.096630 9.778064 3.595025 8.353876 2.769443 6.876022 4.132854 6.241643 4.895446 6.350848 5.039885 9.469272 2.536696 11.212456 10.969537 1.852515 0.000000 5.268229 7.702295 3.079598 6.763610 2.174712 7.181789 3.551898 8.133514 1.105521 6.811317 4.088063 6.669905 4.115370 5.518184 3.398171 4.273648 5.396100 5.981505 2.579782 7.471790 3.891329 4.435599 8.491261 8.939262 0.000000 5.685370 9.245161 3.487090 8.491757 2.162781 8.953163 3.164127 9.886578 1.105453 8.591081 4.734806 8.289925 5.232665 7.064462 4.878828 5.915731 6.503894 7.308208 2.591901 9.204588 3.281067 3.936179 10.245306 10.666703 1.787021 0.000000 5.066226 8.918453 2.736871 7.972767 2.168442 8.168902 2.815005 9.305873 1.103810 7.745488 4.078567 7.850209 4.610858 6.567467 4.165703 5.311354 6.013993 6.854643 3.125157 8.272284 2.651187 3.874166 9.761496 10.064313 1.791433 1.792422 0.000000 9.245640 5.685463 8.492099 3.487090 8.953208 2.162781 9.886931 3.164137 8.591195 1.105453 8.290159 4.734799 7.064661 5.232760 5.915817 4.878840 7.308462 6.504111 9.204308 2.591899 10.245911 10.666947 3.281083 3.936188 7.718103 9.479385 8.527094 0.000000 8.918453 5.066211 7.972657 2.736879 8.168484 2.168445 9.305694 2.815017 7.745152 1.103810 7.850061 4.078568 6.567330 4.610798 5.311157 4.165525 6.854579 6.013972 8.271569 3.125157 9.761518 10.064018 2.651203 3.874178 6.757492 8.526618 7.871611 1.792421 0.000000 7.702577 5.268261 6.763852 3.079592 7.181837 2.174709 8.133783 3.551900 6.811476 1.105521 6.670001 4.088045 5.518264 4.115403 4.273671 3.398156 5.981612 5.396193 7.471566 2.579776 8.491743 8.939423 3.891337 4.435598 5.960600 7.718193 6.757955 1.787021 1.791433 0.000000 4.011569 5.834626 2.550805 4.944646 2.958925 5.209290 3.892513 6.304531 3.031927 5.141856 2.777813 4.732918 2.176447 3.445708 1.094263 2.176718 3.441295 3.921385 3.354176 5.251291 4.408147 4.678728 6.906344 6.966561 2.555048 4.087863 3.190866 6.038114 5.430285 4.284495 0.000000 5.834674 4.011491 4.944733 2.550667 5.209217 2.958812 6.304567 3.892353 5.141908 3.031738 4.732924 2.777803 3.445708 2.176446 2.176719 1.094264 3.921382 3.441295 5.251006 3.354172 6.906511 6.966495 4.407919 4.678621 4.284509 6.038087 5.430543 4.087697 3.190588 2.554914 2.514395 0.000000 2.545749 4.966192 4.048713 5.879690 4.957004 6.573030 5.060579 7.108657 6.163602 7.448018 2.673464 4.692785 2.165289 3.452104 3.434056 3.921653 1.094717 2.186085 4.700221 6.216763 5.970446 4.918583 8.017790 7.154916 6.117767 7.012055 6.576290 8.318261 7.925364 7.030058 4.330631 5.015819 0.000000 4.966134 2.545854 5.879668 4.048769 6.572730 4.957258 7.108451 5.060793 7.447852 6.163756 4.692782 2.673473 3.452106 2.165290 3.921656 3.434057 2.186085 1.094717 6.216202 4.700639 8.017721 7.154548 5.970567 4.918926 7.029929 8.317953 7.925404 7.012302 6.576325 6.117871 5.015821 4.330632 2.546967 0.000000 0.8099389 0.1904372 0.1651743 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= 205 205 205 205 205 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= 8599 LenP2D= 27735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.98D-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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.559008309533 -801.473859399368 0.085148910165 -801.768098247552 -0.294238848183 -801.813756122596 -0.045657875045 -801.906734402682 -0.092978280086 -801.911300746699 -0.004566344017 -801.911898664426 -0.000597917727 -801.911968996021 -0.000070331595 -801.911975978369 -0.000006982347 -801.912152744078 -0.000176765709 -801.912153000126 -0.000000256048 -801.912153089658 -0.000000089533 -801.912153186078 -0.000000096419 -801.912153209537 -0.000000023460 -801.912153211462 -0.000000001924 -801.912153211537 -0.000000000075 -801.912153211553 -0.000000000016 -801.912153212 17 7.987464509741e+02 -4.328627225367e+03 1.498038744388e+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. -3.76084842e-05 1.36752788e+00 -1.44056549e-04 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018803339 -0.054481061 0.046254827 0.018805033 -0.054490310 -0.046240892 0.003966161 -0.007827891 -0.003340365 -0.003966343 -0.007826766 0.003343219 -0.000232612 0.005572459 -0.002305759 0.000232233 0.005572006 0.002303232 -0.003671905 0.000131882 0.005518574 0.003671047 0.000131274 -0.005518317 -0.000065972 0.008735843 -0.002843826 0.000065626 0.008737413 0.002842771 0.009712855 0.052858519 -0.037171381 -0.009713948 0.052865240 0.037158740 -0.014192728 -0.001357203 0.003598116 0.014193087 -0.001357344 -0.003598656 -0.002203629 0.011781712 -0.002232998 0.002202713 0.011782358 0.002229997 -0.000359450 -0.010172206 0.001982140 0.000360280 -0.010172859 -0.001979734 -0.000581917 -0.002879082 0.005679947 0.000582191 -0.002880420 -0.005679136 0.001290796 0.004514339 -0.002404316 0.004790027 -0.005909940 -0.001496106 -0.001290615 0.004515116 0.002402826 -0.004789390 -0.005910350 0.001497503 0.003757705 -0.000446821 -0.003094256 -0.003531966 0.000299935 -0.003971346 -0.000921185 -0.000757879 0.004036068 0.003531502 0.000300908 0.003970936 0.000921241 -0.000758781 -0.004036141 -0.003757237 -0.000446355 0.003094047 -0.001675789 0.000216548 0.000616412 0.001675742 0.000216506 -0.000616266 -0.001758491 -0.000278440 0.001036926 0.001758279 -0.000278353 -0.001036788 0.054490310 0.014459360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.926557378670 -801.926582896479 -0.000025517810 -801.926582390589 0.000000505891 -801.926583006450 -0.000000615861 -801.926583114446 -0.000000107997 -801.926583123659 -0.000000009212 -801.926583124236 -0.000000000577 -801.926583124236 0.000000000000 -801.926583124227 0.000000000008 -801.926583124 9 7.980762580743e+02 -4.311053689610e+03 1.489639703412e+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 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 -18.745035 -18.745033 -14.030912 -14.030906 -10.007233 -10.007221 -9.965719 -9.965718 -9.945051 -9.945047 -9.931030 -9.931007 -9.922497 -9.922182 -9.917148 -9.916823 -9.908054 -9.908051 -0.958010 -0.957934 -0.898894 -0.898837 -0.795044 -0.725456 -0.702743 -0.688950 -0.688791 -0.656349 -0.640134 -0.576692 -0.558090 -0.553301 -0.553290 -0.513942 -0.508027 -0.493121 -0.471584 -0.438244 -0.430844 -0.419025 -0.407154 -0.398286 -0.391858 -0.384190 -0.381063 -0.380774 -0.372548 -0.371193 -0.367188 -0.356948 -0.347191 -0.341986 -0.338815 -0.319019 -0.313272 -0.307592 -0.304564 -0.302949 -0.300524 -0.242028 -0.239715 -0.229523 -0.228924 -0.207068 -0.206140 -0.101720 -0.050984 -0.046776 0.010612 0.045784 0.046351 0.067176 0.071973 0.081182 0.085018 0.089931 0.093330 0.096669 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1.401579 1.419126 1.490230 1.685991 1.690136 22.273379 22.435635 22.440927 22.480767 22.526416 22.565560 22.567257 22.568484 22.617180 22.617705 22.620090 22.657036 22.733702 22.782805 31.495144 31.495555 41.553173 41.553869 29.117337 29.117337 22.045539 22.045541 15.955690 15.956948 15.958887 15.958891 15.956882 15.956884 15.952651 15.955257 15.954072 15.953749 15.954041 15.954163 15.956444 15.956447 2.358204 2.360643 2.054361 2.053608 1.530084 1.722891 1.654581 1.537290 1.624423 1.573964 1.655680 1.636698 1.516661 1.394045 1.402696 1.439019 1.288491 1.088685 1.442850 1.208130 1.263611 1.515973 1.208897 1.166287 1.333615 1.303362 1.361169 1.219683 1.857152 1.783800 1.149768 1.306733 1.562298 1.192312 1.256923 1.383248 1.380738 1.637587 1.739942 1.470993 1.541783 1.154977 1.646903 2.015752 1.787385 2.281041 2.266431 1.783721 1.528124 1.945197 1.921018 1.678620 1.696634 1.524158 1.345953 1.769642 1.094950 1.112573 1.225698 1.320673 1.360668 1.476779 1.528281 1.172711 1.214527 1.162304 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57.415436 57.415299 57.411981 57.402634 57.390105 57.398527 57.399033 57.379606 57.380335 57.399568 57.386306 57.399469 57.383142 80.074531 80.073988 105.844266 105.844078 7.980762580743D+02 PT2187.500S Tue Jan 9 19:55:19 2018 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.182593 -0.182594 -0.165418 -0.165415 -0.055900 -0.055899 -0.442160 -0.442159 -0.715516 -0.715516 0.031860 0.031856 0.312866 0.312871 -0.364808 -0.364810 -0.376190 -0.376192 0.251917 0.251918 0.233678 0.253197 0.233679 0.253197 0.229824 0.222553 0.232344 0.222553 0.232345 0.229824 0.264471 0.264470 0.269875 0.269874 0.00000 -10.00722 -9.96572 -9.96572 -9.94505 -9.94505 -9.93103 -9.93101 -9.92250 -9.92218 -9.91715 -9.91682 -9.90805 -9.90805 -0.95801 -0.95793 -0.89889 -0.89884 -0.79504 -0.72546 -0.70274 -0.68895 -0.68879 -0.65635 -0.64013 -0.57669 -0.55809 -0.55330 -0.55329 -0.51394 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0.80720 0.82614 0.83417 0.84945 0.85921 0.86787 0.88108 0.89037 0.89397 0.93460 0.93901 0.94321 0.94484 0.95749 0.97715 1.00372 1.00826 1.02926 1.03533 1.05410 1.05701 1.08233 1.08938 1.10107 1.11110 1.13104 1.14577 1.17270 1.18630 1.19184 1.21625 1.27761 1.30871 1.34693 1.37139 1.40158 1.41913 1.49023 1.68599 1.69014 22.27338 22.43564 22.44093 22.48077 22.52642 22.56556 22.56726 22.56848 22.61718 22.61771 22.62009 22.65704 22.73370 22.78280 31.49514 31.49556 41.55317 41.55387 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|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 -18.74503 -18.74503 -14.03091 -14.03091 -10.00723 -10.00722 -9.96572 -9.96572 -9.94505 -9.94505 -9.93103 -9.93101 -9.92250 -9.92218 -9.91715 -9.91682 -9.90805 -9.90805 -0.95801 -0.95793 -0.89889 -0.89884 -0.79504 -0.72546 -0.70274 -0.68895 -0.68879 -0.65635 -0.64013 -0.57669 -0.55809 -0.55330 -0.55329 -0.51394 -0.50803 -0.49312 -0.47158 -0.43824 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13254 0.85916 0.97522 0.86379 1.25871 1.09289 1.01727 0.40591 0.28180 0.34699 1.13254 0.85916 0.97522 0.86380 1.25869 1.09292 1.01726 0.40591 0.28180 0.34698 1.15950 0.83065 0.84862 0.77899 0.94434 1.04582 1.00969 0.10689 0.19359 0.24082 1.15950 0.83065 0.84863 0.77902 0.94437 1.04573 1.00974 0.10691 0.19347 0.24091 1.17439 0.81420 0.75327 0.52677 0.84032 0.90052 0.84079 0.09255 0.04030 0.07906 1.17439 0.81420 0.75327 0.52677 0.84030 0.90048 0.84086 0.09253 0.04028 0.07911 1.17430 0.81428 0.75006 0.61744 0.79160 0.96351 0.88640 0.07237 0.22673 0.14818 1.17430 0.81428 0.75006 0.61744 0.79159 0.96348 0.88645 0.07238 0.22669 0.14821 1.17422 0.81434 0.72762 0.69978 0.92656 0.85927 0.93638 0.22370 0.12028 0.22261 1.17422 0.81434 0.72762 0.69978 0.92656 0.85927 0.93638 0.22369 0.12028 0.22262 1.17455 0.81392 0.79226 0.29206 0.89991 0.82013 0.76404 0.11139 0.10301 0.16605 1.17455 0.81392 0.79226 0.29206 0.89989 0.82014 0.76405 0.11141 0.10297 0.16604 1.17438 0.81392 0.75845 0.44714 0.88419 0.92953 0.78432 -0.02971 -0.24263 0.19464 1.17438 0.81392 0.75845 0.44714 0.88419 0.92953 0.78433 -0.02971 -0.24263 0.19464 1.17438 0.81395 0.75126 0.57226 0.91225 0.93715 0.76342 0.06076 0.14019 0.22343 1.17438 0.81395 0.75126 0.57227 0.91225 0.93714 0.76343 0.06075 0.14018 0.22344 1.17439 0.81398 0.75321 0.57808 0.91041 0.94385 0.75417 0.07835 0.14987 0.20154 1.17439 0.81398 0.75321 0.57807 0.91041 0.94385 0.75417 0.07834 0.14987 0.20154 0.51480 0.23157 0.51480 0.23157 0.51298 0.24948 0.50925 0.22916 0.51298 0.24948 0.50925 0.22917 0.50889 0.26572 0.50668 0.26886 0.50759 0.26202 0.50668 0.26886 0.50759 0.26202 0.50889 0.26572 0.51440 0.23074 0.51440 0.23074 0.50988 0.21448 0.50988 0.21448 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.234286 -0.234279 -0.158920 -0.158934 -0.062173 -0.062182 -0.444878 -0.444871 -0.704777 -0.704780 0.062678 0.062705 0.285763 0.285756 -0.349054 -0.349050 -0.357868 -0.357841 0.253638 0.253635 0.237543 0.261583 0.237543 0.261579 0.225392 0.224455 0.230386 0.224458 0.230385 0.225391 0.254863 0.254865 0.275641 0.275635 0.00000 2.76646254e-04 2.28328213e+00 -2.52863430e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0007 5.8035 -0.0006 5.8035 -90.3210 -106.1253 -114.1223 0.0018 16.4898 -0.0006 13.2019 -2.6025 -10.5994 0.0018 16.4898 -0.0006 0.0340 5.7107 -0.0464 0.0084 87.6438 -0.0299 0.0190 12.9083 -0.0125 -29.2053 -5936.7814 -1461.3464 -484.0417 -0.0624 424.5478 -0.0313 0.0718 378.0682 0.0860 -1392.9090 -1235.3648 -356.3614 0.0335 177.5224 -0.0241 0 -801.9265831 4.908E-9 4.49E-5 9.8152801,-1.9348593,-7.8804209,0.0013695,12.2597709,-0.0004797 C01 [X(C14H16N2O2)] 0.0002766 2.2832821 -0.0002529 @ -0.000007263 -0.000081380 0.000081014 0.000016909 -0.000090195 -0.000052358 -0.000046158 -0.000070471 0.000032638 0.000052568 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-0.000011265 -0.000014962 -0.000003495 -0.000005974 0.000014079 -0.000004754 0.000006084 0.000014396 0.000000371 0.000004551 -0.000014766 0.000000046 -0.000004591 228.16199999999986 AuxInfo=1/0/N:9,10,15,17,16,18,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s1s3;s2s4;s11;s12;s13;s14s15;s13;s14s17;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000237694 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:9,10,15,17,16,18,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s1s3;s2s4;s11;s12;s13;s14s15;s13;s14s17;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26304.inp" -scrdir="/scratch/" chk=000237694-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 000237694 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000060 0.037949 0.015418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.279551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.4111072637 212 496 212 65 65 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 0 228.16199999999986 AuxInfo=1/0/N:9,10,15,17,16,18,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s1s3;s2s4;s11;s12;s13;s14s15;s13;s14s17;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.160364 0.000000 2.341255 7.484976 0.000000 7.485014 2.341249 7.174158 0.000000 3.541276 7.928211 1.502539 7.545052 0.000000 7.928616 3.541385 7.545362 1.502535 8.063886 0.000000 2.972747 8.805806 1.479978 8.573756 1.536095 8.992594 0.000000 8.806046 2.972825 8.573878 1.479974 8.992337 1.536096 9.995618 0.000000 4.882648 8.418346 2.594916 7.633772 1.516010 8.027578 2.671708 9.026535 0.000000 8.418631 4.882698 7.633961 2.594916 8.027491 1.516009 9.026705 2.671715 7.712214 0.000000 1.267677 6.576886 1.410633 6.612672 2.624934 7.061580 2.549220 7.987334 3.838940 7.422072 0.000000 6.576883 1.267679 6.612700 1.410631 7.061345 2.624929 7.987224 2.549220 7.421976 3.838932 5.840682 0.000000 2.432041 5.113882 2.464297 5.134071 3.348105 5.666592 3.817033 6.513395 4.268399 6.151718 1.502131 4.339881 0.000000 5.113880 2.432036 5.134101 2.464279 5.666377 3.348234 6.513298 3.817092 6.151637 4.268442 4.339882 1.502130 2.838400 0.000000 3.699629 4.870968 2.886945 4.289713 3.455461 4.724490 4.308231 5.690987 3.867153 4.970136 2.559565 3.844121 1.419446 2.452021 0.000000 4.870999 3.699585 4.289778 2.886865 4.724367 3.455516 5.690976 4.308198 4.970136 3.867114 3.844123 2.559560 2.452019 1.419447 1.408393 0.000000 2.883390 4.282926 3.743082 4.904340 4.582076 5.596317 4.959625 6.194989 5.599711 6.406744 2.507918 3.807983 1.419957 2.450831 2.452265 2.827282 0.000000 4.282891 2.883441 4.904335 3.743104 5.596055 4.582312 6.194827 4.959787 6.406613 5.599835 3.807982 2.507921 2.450834 1.419956 2.827285 2.452266 1.405859 0.000000 3.692058 7.561496 2.203575 7.411075 1.099716 8.123401 2.238333 8.886479 2.223656 8.210721 2.848843 6.815173 3.361746 5.472772 3.588119 4.705710 4.372166 5.320451 0.000000 7.562228 3.692253 7.411696 2.203569 8.123725 1.099718 8.887086 2.238333 8.211115 2.223655 6.815688 2.848834 5.473246 3.362012 4.706054 3.588335 5.320963 4.372599 8.249346 0.000000 3.720264 9.669009 2.190022 9.265279 2.275902 9.547726 1.095459 10.651966 2.888968 9.454519 3.370109 8.781043 4.640110 7.313481 4.992038 6.385904 5.850290 7.074246 3.160657 9.415397 0.000000 2.787336 9.047191 2.202787 9.085903 2.279061 9.608165 1.096630 10.520665 3.595020 9.778118 2.769440 8.353616 4.132719 6.875790 4.895402 6.241526 5.039601 6.350542 2.536697 9.469761 1.852514 0.000000 9.669082 3.720267 9.265219 2.190021 9.547253 2.275903 10.651754 1.095460 9.454127 2.888979 8.780999 3.370110 7.313437 4.640089 6.385788 4.991912 7.074276 5.850345 9.414562 3.160659 11.297394 11.212093 0.000000 9.047598 2.787508 9.086169 2.202783 9.608035 2.279063 10.520810 1.096630 9.778064 3.595026 8.353876 2.769443 6.876023 4.132854 6.241644 4.895446 6.350848 5.039885 9.469272 2.536697 11.212456 10.969537 1.852515 0.000000 5.268228 7.702295 3.079597 6.763611 2.174712 7.181789 3.551898 8.133514 1.105521 6.811317 4.088063 6.669906 4.115369 5.518185 3.398171 4.273648 5.396100 5.981505 2.579781 7.471790 3.891329 4.435598 8.491262 8.939262 0.000000 5.685370 9.245162 3.487090 8.491757 2.162781 8.953163 3.164127 9.886578 1.105454 8.591081 4.734807 8.289926 5.232665 7.064463 4.878828 5.915732 6.503894 7.308208 2.591901 9.204589 3.281067 3.936179 10.245307 10.666704 1.787021 0.000000 5.066226 8.918453 2.736871 7.972767 2.168442 8.168901 2.815004 9.305873 1.103810 7.745488 4.078567 7.850209 4.610858 6.567467 4.165702 5.311354 6.013993 6.854643 3.125156 8.272284 2.651186 3.874166 9.761496 10.064313 1.791433 1.792422 0.000000 9.245640 5.685463 8.492098 3.487089 8.953209 2.162780 9.886932 3.164136 8.591195 1.105453 8.290159 4.734799 7.064661 5.232760 5.915817 4.878840 7.308462 6.504111 9.204308 2.591898 10.245911 10.666947 3.281082 3.936188 7.718104 9.479386 8.527094 0.000000 8.918452 5.066211 7.972656 2.736878 8.168484 2.168444 9.305695 2.815017 7.745152 1.103810 7.850061 4.078567 6.567330 4.610797 5.311157 4.165525 6.854579 6.013972 8.271569 3.125157 9.761518 10.064018 2.651203 3.874178 6.757492 8.526618 7.871611 1.792421 0.000000 7.702576 5.268261 6.763851 3.079592 7.181837 2.174709 8.133784 3.551900 6.811475 1.105521 6.670001 4.088044 5.518264 4.115403 4.273671 3.398156 5.981612 5.396192 7.471566 2.579775 8.491743 8.939423 3.891337 4.435599 5.960600 7.718193 6.757955 1.787021 1.791433 0.000000 4.011568 5.834627 2.550804 4.944646 2.958925 5.209290 3.892513 6.304531 3.031927 5.141856 2.777814 4.732918 2.176447 3.445708 1.094262 2.176718 3.441295 3.921385 3.354175 5.251292 4.408146 4.678727 6.906344 6.966561 2.555048 4.087863 3.190866 6.038114 5.430285 4.284495 0.000000 5.834674 4.011492 4.944733 2.550667 5.209217 2.958811 6.304568 3.892353 5.141908 3.031738 4.732925 2.777803 3.445708 2.176446 2.176719 1.094263 3.921382 3.441295 5.251005 3.354172 6.906511 6.966495 4.407919 4.678621 4.284510 6.038088 5.430543 4.087697 3.190587 2.554913 2.514395 0.000000 2.545749 4.966192 4.048713 5.879690 4.957005 6.573030 5.060579 7.108657 6.163603 7.448018 2.673464 4.692785 2.165289 3.452104 3.434056 3.921653 1.094717 2.186085 4.700221 6.216763 5.970446 4.918584 8.017790 7.154916 6.117767 7.012056 6.576290 8.318260 7.925364 7.030058 4.330631 5.015819 0.000000 4.966134 2.545854 5.879668 4.048770 6.572731 4.957258 7.108452 5.060793 7.447853 6.163756 4.692783 2.673473 3.452107 2.165290 3.921657 3.434058 2.186085 1.094717 6.216202 4.700640 8.017721 7.154548 5.970568 4.918925 7.029930 8.317954 7.925404 7.012302 6.576324 6.117871 5.015821 4.330632 2.546967 0.000000 C14H16N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:9,10,15,17,16,18,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s1s3;s2s4;s11;s12;s13;s14s15;s13;s14s17;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8099388 0.1904372 0.1651743 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= 8599 LenP2D= 27735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.98D-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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.577333861418 -801.399704710786 0.177629150633 -801.774977578132 -0.375272867347 -801.841414261027 -0.066436682895 -801.919708524154 -0.078294263127 -801.925872036333 -0.006163512179 -801.926497853251 -0.000625816917 -801.926570828174 -0.000072974923 -801.926579337191 -0.000008509017 -801.926583819407 -0.000004482216 -801.926583909854 -0.000000090447 -801.926584108811 -0.000000198957 -801.926584159071 -0.000000050261 -801.926584178372 -0.000000019301 -801.926584180465 -0.000000002093 -801.926584180586 -0.000000000121 -801.926584180599 -0.000000000013 -801.926584180592 0.000000000006 -801.926584181 18 7.980761690648e+02 -4.311053340854e+03 1.489639480345e+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=259736119. 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= 9.56D-15 1.00D-09 XBig12= 4.55D+02 1.32D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 2.10D+02 3.21D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 5.52D-01 8.96D-02. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 2.52D-04 1.24D-03. 72 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 2.50D-08 1.57D-05. 3 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 2.61D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 8.78D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.304 -0.001 179.419 -13.343 -0.003 105.948 399.148 -0.005 381.654 -49.873 -0.016 186.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2192.300S Tue Jan 9 20:04:38 2018 -18.74504 -18.74504 -14.03092 -14.03092 -10.00724 -10.00723 -9.96572 -9.96572 -9.94505 -9.94505 -9.93103 -9.93100 -9.92250 -9.92219 -9.91715 -9.91682 -9.90805 -9.90805 -0.95801 -0.95794 -0.89890 -0.89884 -0.79504 -0.72546 -0.70274 -0.68895 -0.68879 -0.65635 -0.64014 -0.57669 -0.55809 -0.55330 -0.55329 -0.51394 -0.50803 -0.49312 -0.47159 -0.43824 -0.43084 -0.41903 -0.40716 -0.39829 -0.39186 -0.38419 -0.38106 -0.38077 -0.37255 -0.37119 -0.36719 -0.35695 -0.34719 -0.34199 -0.33882 -0.31902 -0.31327 -0.30759 -0.30457 -0.30295 -0.30053 -0.24203 -0.23971 -0.22953 -0.22892 -0.20707 -0.20614 -0.10173 -0.05098 -0.04678 0.01061 0.04579 0.04635 0.06718 0.07198 0.08117 0.08502 0.08994 0.09333 0.09666 0.09855 0.11023 0.11448 0.12577 0.13220 0.13848 0.13860 0.14840 0.15209 0.16132 0.17544 0.18280 0.18357 0.18984 0.19502 0.19970 0.20944 0.22151 0.23061 0.23612 0.23656 0.24168 0.24383 0.25060 0.26164 0.26664 0.27215 0.28205 0.28345 0.29430 0.29568 0.29586 0.30662 0.31604 0.31620 0.32199 0.33577 0.34381 0.34790 0.34942 0.35747 0.36386 0.36558 0.37444 0.37970 0.38206 0.38351 0.40171 0.40302 0.41986 0.42470 0.42753 0.43444 0.44500 0.44906 0.46614 0.46822 0.49401 0.49508 0.50001 0.50387 0.52676 0.56097 0.56720 0.58192 0.61824 0.62618 0.63135 0.64456 0.66657 0.70251 0.70689 0.72467 0.72851 0.76421 0.79953 0.80722 0.82614 0.83418 0.84945 0.85919 0.86787 0.88109 0.89037 0.89398 0.93460 0.93899 0.94320 0.94484 0.95748 0.97716 1.00371 1.00823 1.02926 1.03535 1.05409 1.05698 1.08233 1.08939 1.10109 1.11115 1.13104 1.14577 1.17271 1.18630 1.19185 1.21624 1.27760 1.30871 1.34693 1.37137 1.40157 1.41913 1.49021 1.68597 1.69012 22.27338 22.43563 22.44092 22.48076 22.52641 22.56555 22.56726 22.56848 22.61718 22.61770 22.62009 22.65704 22.73370 22.78281 31.49514 31.49555 41.55317 41.55386 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.234272 -0.234267 -0.158942 -0.158955 -0.062202 -0.062210 -0.444833 -0.444826 -0.704732 -0.704736 0.062682 0.062709 0.285701 0.285694 -0.348996 -0.348992 -0.357821 -0.357793 0.253662 0.253658 0.237546 0.261570 0.237546 0.261565 0.225379 0.224444 0.230368 0.224446 0.230367 0.225378 0.254849 0.254851 0.275585 0.275579 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 O N N C C C C C C C C C C C C C C -0.234272 -0.234267 -0.158942 -0.158955 0.191460 0.191448 0.054283 0.054285 -0.024541 -0.024545 0.062682 0.062709 0.285701 0.285694 -0.094147 -0.094140 -0.082236 -0.082215 0.00000 -3.53578604e-04 2.28314730e+00 -8.15065915e-05 2.52303601e+02 -1.42942850e-03 1.79419375e+02 -1.33431396e+01 -3.04270158e-03 1.05947892e+02 -2.8788 -0.0008 0.0004 0.0007 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