Gaussian 09 GINC-KIMIK2125 CBGUSER 000045478 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:11,13,21,19,20,16,17,14,18,12,8,6,10,9,15,7,5,3,4,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39O1O1NNCCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s7s8;s5;s6;s7;s3;s9;s4s12;s10;s10;s14s15;s16;s17;s19s20;s5;s6;s8;s8;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24159.inp" -scrdir="/scratch/" chk=000045478.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000045478 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 16 16 14 14 12 12 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 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 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 1.0078250 1.0078250 0 0 2 2 0 0 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 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 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 R37 R38 R39 R40 R41 1 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 4 4 6 8 13 15 6 7 10 22 11 23 9 12 9 24 25 14 16 17 26 27 28 15 29 30 31 32 18 33 18 19 34 20 35 36 21 37 21 38 39 1.2541 1.2542 1.4735 1.4674 1.4596 1.42 1.561 1.5213 1.5278 1.1008 1.5406 1.0992 1.406 1.4043 1.5105 1.0976 1.0975 1.4025 1.3893 1.3892 1.0944 1.0959 1.0942 1.3942 1.0882 1.0955 1.0949 1.0958 1.3943 1.0872 1.3919 1.3949 1.0853 1.3949 1.0864 1.087 1.395 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 8 1 1 2 6 6 6 7 7 10 3 3 3 5 5 11 5 5 9 3 3 3 9 9 24 7 7 8 5 5 16 6 6 6 26 26 27 7 7 15 3 3 3 30 30 31 9 9 18 4 4 12 10 10 19 10 10 20 14 14 15 16 16 21 17 17 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 13 13 2 15 15 7 10 22 10 22 22 5 11 23 11 23 23 9 12 12 9 24 25 24 25 25 8 14 14 16 17 17 26 27 28 27 28 28 15 29 29 30 31 32 31 32 32 18 33 33 12 18 18 19 34 34 20 35 35 15 36 36 21 37 37 21 38 38 20 39 39 112.9968 113.3869 111.2424 122.5342 118.7461 118.7197 112.9463 111.0062 107.3038 112.9161 105.4484 106.7 109.4965 114.6355 108.0511 110.629 107.7695 105.9606 120.6295 119.9759 119.389 113.5507 108.2141 111.1129 107.9199 108.2896 107.5411 121.0797 119.5032 119.3623 119.5893 119.5969 120.8138 112.5701 110.0899 111.5444 107.3485 108.201 106.8335 120.5618 118.2775 121.1607 110.7988 112.7632 110.2207 108.4922 106.4668 107.8553 120.5551 120.2119 119.2329 120.0599 119.9568 119.9833 119.5881 122.3555 118.0496 119.5986 121.0485 119.3527 120.0029 117.8951 122.1016 120.0011 120.0195 119.979 119.9973 120.0065 119.9962 120.0011 119.9989 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 1 1 2 2 7 7 7 10 10 10 22 22 22 6 6 10 10 22 22 6 6 7 7 22 22 3 3 3 5 5 5 23 23 23 5 5 12 12 5 5 9 9 3 3 24 24 25 25 7 7 8 8 5 5 17 17 5 5 16 16 7 7 29 29 9 9 33 33 4 4 12 12 10 10 34 34 10 10 35 35 16 16 37 37 17 17 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 11 23 5 11 23 9 24 25 9 24 25 30 31 32 30 31 32 12 18 12 18 3 11 23 3 11 23 3 11 23 9 12 9 12 9 12 16 17 16 17 16 17 26 27 28 26 27 28 26 27 28 8 14 8 14 15 29 15 29 7 14 7 14 7 14 18 33 18 33 19 34 19 34 20 35 20 35 4 18 4 18 15 36 15 36 14 36 14 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 62.8824 -62.1145 -179.9948 -169.3567 65.6464 -52.234 -49.024 -168.8108 73.338 -177.8988 62.3145 -55.5367 53.2398 -68.5853 170.8236 -178.0936 60.0814 -60.5098 -179.9459 0.0005 0.0416 179.9881 -45.1141 82.1707 -162.4138 82.8751 -149.8402 -34.4247 -160.891 -33.6062 81.8092 16.6211 -164.243 -110.3639 68.7721 133.4999 -47.3642 -90.0247 90.0005 37.9809 -141.994 153.3698 -26.605 63.4404 -176.8333 -58.4143 -60.9591 58.7672 177.1862 -177.5001 -57.7737 60.6452 -2.8714 179.8408 177.9877 0.6998 -179.3688 0.6621 -0.2221 179.8088 18.0397 -164.6687 137.9936 -44.7148 -105.8712 71.4204 -0.8346 179.0568 -178.1694 1.722 -179.9844 0.9774 -0.0099 -179.0481 179.9909 -0.1759 0.0163 179.8496 179.8123 -0.1342 -0.2195 179.834 0.4809 -179.7522 -179.4116 0.3553 -179.9396 0.3037 0.007 -179.7498 -0.01 -179.7689 179.0694 -0.6895 -0.0029 179.9322 -179.839 0.0962 0.0233 -179.9327 179.7823 -0.1737 -0.0168 179.9392 -179.9519 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11892 LenP2D= 38600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.83D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00241 0.00543 0.00775 0.00959 0.01178 0.01302 0.01396 0.01492 0.01611 0.01694 0.01954 0.02099 0.02108 0.02112 0.02138 0.02156 0.02159 0.02164 0.02168 0.02172 0.02177 0.02182 0.02204 0.02230 0.03620 0.04408 0.04686 0.05205 0.05282 0.05518 0.05564 0.05887 0.06453 0.06714 0.07021 0.07565 0.09662 0.09798 0.10103 0.11830 0.14236 0.14782 0.15604 0.15925 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16020 0.16027 0.16055 0.16144 0.17008 0.18860 0.19323 0.21910 0.22004 0.22056 0.22877 0.23647 0.23697 0.24481 0.24994 0.25000 0.25117 0.25241 0.26526 0.28305 0.29249 0.29789 0.30436 0.31687 0.33621 0.33785 0.33900 0.34000 0.34144 0.34166 0.34204 0.34278 0.34353 0.34358 0.34880 0.35046 0.35136 0.35178 0.35249 0.35266 0.35271 0.35460 0.35719 0.36348 0.40257 0.41111 0.41669 0.42315 0.42846 0.44516 0.45948 0.46127 0.46381 0.46583 0.46747 0.47211 0.50332 0.78252 0.81707 RFO step: Lambda=-1.50710090D-08. 1 2 3 0.00160273 0.00000172 0.00000000 0.00000103 0.00000006 0.00000006 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 R37 R38 R39 R40 R41 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.44313 2.44192 2.80735 2.77715 2.78067 2.79988 2.95406 2.89299 2.89953 2.09572 2.94050 2.09089 2.68717 2.67245 2.87120 2.09455 2.12343 2.68256 2.68161 2.68030 2.08893 2.08856 2.08901 2.65884 2.06798 2.08632 2.11302 2.08959 2.65291 2.07214 2.67153 2.66902 2.06773 2.67120 2.07464 2.06480 2.67338 2.07140 2.67097 2.07099 2.07086 1.98951 2.01157 1.97631 2.16065 2.05900 2.06353 1.93566 1.95498 1.86216 1.96729 1.87436 1.86283 1.89830 2.00167 1.85442 1.94140 1.87378 1.88817 2.12400 2.08180 2.07738 1.96213 1.89150 1.96542 1.90755 1.88905 1.84397 2.11207 2.09142 2.07950 2.12505 2.08680 2.07101 1.95198 1.92404 1.94038 1.87835 1.88923 1.87713 2.09270 2.11070 2.07977 1.91051 1.99130 1.91247 1.88674 1.88213 1.87747 2.11975 2.07975 2.08368 2.07822 2.07703 2.12793 2.10345 2.08055 2.09908 2.11047 2.08523 2.08748 2.05719 2.13593 2.09006 2.10145 2.08975 2.09197 2.09432 2.09302 2.09584 2.08565 2.09927 2.09825 1.14958 -1.03646 -3.12134 -2.80497 1.29218 -0.79271 -0.83003 -2.94033 1.30945 3.10802 0.99772 -1.03569 0.89209 -1.22444 2.95276 -3.05640 1.11026 -0.99573 -3.12299 0.02131 0.02094 -3.11795 -0.83908 1.38179 -2.83876 1.37562 -2.68669 -0.62406 -2.87510 -0.65423 1.40840 0.31721 -2.82138 -1.89069 1.25390 2.34571 -0.79289 -1.28695 1.82701 0.91059 -2.25864 2.96418 -0.20505 1.20479 -2.98934 -0.90931 -0.95850 1.13055 -3.07260 -3.01244 -0.92339 1.15664 -0.01480 -3.13485 3.12380 0.00375 3.13655 -0.01171 -0.00213 3.13280 0.24649 -2.91650 2.34754 -0.81545 -1.93548 1.18471 -0.00477 3.13989 -3.12522 0.01943 3.10691 -0.01937 -0.00729 -3.13358 -3.11011 0.03562 0.00471 -3.13275 -3.13737 0.00143 0.01077 -3.13361 0.00395 -3.13720 -3.14071 0.00132 3.13651 -0.00551 -0.00229 3.13887 0.00573 -3.14122 3.13185 -0.01510 -0.00052 -3.13615 3.13693 0.00130 -0.00142 3.13368 -3.13765 -0.00255 -0.00117 -3.13627 3.13445 -0.00065 -0.00003 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 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0.00008 0.00014 0.00016 -0.00009 -0.00006 0.00022 0.00019 0.00025 0.00022 0.00023 0.00021 -0.00002 0.00004 0.00000 0.00006 0.00011 0.00010 -0.00012 -0.00014 -0.00003 -0.00010 0.00020 0.00013 0.00005 0.00003 0.00003 0.00001 -0.00004 0.00005 -0.00010 -0.00001 0.00001 -0.00008 0.00003 -0.00006 -0.00003 0.00002 -0.00002 0.00004 -0.00011 -0.00004 -0.00005 0.00002 0.00011 0.00006 0.00006 0.00000 -0.00004 0.00002 -0.00011 -0.00006 -0.00002 -0.00003 0.00014 0.00002 0.00007 -0.00004 -0.00004 0.00006 -0.00004 0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00012 -0.00009 -0.00009 0.00006 -0.00002 -0.00003 0.00000 0.00015 0.00003 -0.00007 -0.00011 0.00000 0.00006 -0.00001 -0.00004 -0.00005 0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00008 0.00007 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00004 -0.00002 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00003 -0.00001 0.00004 -0.00003 -0.00006 0.00008 -0.00001 -0.00002 0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 0.00009 0.00007 -0.00029 -0.00026 -0.00028 -0.00034 -0.00036 -0.00037 0.00001 -0.00002 -0.00003 -0.00012 -0.00011 -0.00012 -0.00048 -0.00047 -0.00049 -0.00011 -0.00009 -0.00014 -0.00012 0.00017 0.00017 0.00019 0.00019 0.00018 0.00021 0.00028 0.00028 0.00030 -0.00013 -0.00038 -0.00027 -0.00052 -0.00016 -0.00041 0.00240 0.00270 0.00246 0.00276 0.00229 0.00259 0.00039 0.00041 0.00038 0.00036 0.00038 0.00035 0.00036 0.00038 0.00035 -0.00018 -0.00018 0.00007 0.00007 0.00012 0.00018 -0.00012 -0.00006 0.00045 0.00045 0.00046 0.00046 0.00049 0.00049 0.00003 0.00006 0.00003 0.00006 0.00022 0.00039 -0.00008 0.00009 -0.00018 -0.00023 0.00010 0.00006 0.00009 0.00008 0.00004 0.00002 -0.00007 0.00002 -0.00010 -0.00001 0.00000 -0.00009 0.00002 -0.00007 0.00000 0.00004 -0.00018 -0.00013 -0.00005 -0.00002 0.00000 0.00003 0.00006 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00006 -0.00004 2.44311 2.44189 2.80749 2.77717 2.78073 2.79985 2.95401 2.89305 2.89950 2.09572 2.94044 2.09088 2.68718 2.67245 2.87121 2.09455 2.12340 2.68255 2.68164 2.68028 2.08893 2.08855 2.08902 2.65883 2.06798 2.08630 2.11300 2.08958 2.65290 2.07214 2.67153 2.66900 2.06771 2.67121 2.07463 2.06480 2.67339 2.07140 2.67095 2.07099 2.07086 1.98939 2.01149 1.97622 2.16071 2.05898 2.06349 1.93566 1.95512 1.86219 1.96722 1.87426 1.86283 1.89835 2.00166 1.85438 1.94136 1.87378 1.88821 2.12404 2.08178 2.07737 1.96210 1.89151 1.96540 1.90758 1.88906 1.84398 2.11206 2.09144 2.07949 2.12497 2.08687 2.07103 1.95198 1.92406 1.94039 1.87835 1.88922 1.87709 2.09268 2.11074 2.07975 1.91047 1.99129 1.91247 1.88677 1.88215 1.87748 2.11975 2.07970 2.08373 2.07820 2.07702 2.12797 2.10343 2.08049 2.09917 2.11046 2.08521 2.08751 2.05716 2.13599 2.09003 2.10146 2.08976 2.09196 2.09432 2.09302 2.09583 2.08566 2.09927 2.09824 1.14965 -1.03637 -3.12127 -2.80525 1.29191 -0.79299 -0.83036 -2.94069 1.30908 3.10802 0.99770 -1.03572 0.89197 -1.22455 2.95263 -3.05688 1.10978 -0.99622 -3.12310 0.02122 0.02080 -3.11807 -0.83891 1.38196 -2.83857 1.37581 -2.68651 -0.62385 -2.87482 -0.65395 1.40871 0.31708 -2.82177 -1.89096 1.25338 2.34555 -0.79329 -1.28454 1.82972 0.91305 -2.25588 2.96647 -0.20246 1.20518 -2.98893 -0.90893 -0.95815 1.13093 -3.07225 -3.01209 -0.92301 1.15700 -0.01498 -3.13503 3.12387 0.00382 3.13667 -0.01153 -0.00225 3.13273 0.24693 -2.91606 2.34800 -0.81499 -1.93499 1.18521 -0.00474 3.13995 -3.12519 0.01950 3.10713 -0.01898 -0.00737 -3.13348 -3.11029 0.03539 0.00481 -3.13269 -3.13727 0.00151 0.01081 -3.13359 0.00388 -3.13718 -3.14081 0.00131 3.13651 -0.00560 -0.00228 3.13880 0.00573 -3.14117 3.13168 -0.01522 -0.00057 -3.13617 3.13693 0.00133 -0.00136 3.13371 -3.13764 -0.00257 -0.00120 -3.13628 3.13439 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.009452 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.442485e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 4 4 6 8 13 15 6 7 10 22 11 23 9 12 9 24 25 14 16 17 26 27 28 15 29 30 31 32 18 33 18 19 34 20 35 36 21 37 21 38 39 1.2928 1.2922 1.4856 1.4696 1.4715 1.4816 1.5632 1.5309 1.5344 1.109 1.556 1.1064 1.422 1.4142 1.5194 1.1084 1.1237 1.4195 1.419 1.4184 1.1054 1.1052 1.1055 1.407 1.0943 1.104 1.1182 1.1058 1.4039 1.0965 1.4137 1.4124 1.0942 1.4135 1.0979 1.0926 1.4147 1.0961 1.4134 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 8 1 1 2 6 6 6 7 7 10 3 3 3 5 5 11 5 5 9 3 3 3 9 9 24 7 7 8 5 5 16 6 6 6 26 26 27 7 7 15 3 3 3 30 30 31 9 9 18 4 4 12 10 10 19 10 10 20 14 14 15 16 16 21 17 17 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 13 13 2 15 15 7 10 22 10 22 22 5 11 23 11 23 23 9 12 12 9 24 25 24 25 25 8 14 14 16 17 17 26 27 28 27 28 28 15 29 29 30 31 32 31 32 32 18 33 33 12 18 18 19 34 34 20 35 35 15 36 36 21 37 37 21 38 38 20 39 39 113.9903 115.2546 113.2341 123.7963 117.9722 118.2314 110.9054 112.012 106.694 112.7174 107.3931 106.7322 108.7644 114.6873 106.2504 111.2341 107.3599 108.1841 121.6963 119.2782 119.0253 112.4218 108.3748 112.6103 109.2947 108.2344 105.6516 121.0129 119.8294 119.1463 121.7564 119.5651 118.6601 111.8401 110.2391 111.1754 107.6215 108.2448 107.5517 119.9026 120.934 119.1623 109.4643 114.0934 109.5764 108.1024 107.8381 107.5708 121.4528 119.1607 119.3862 119.0735 119.0052 121.9211 120.519 119.2066 120.2685 120.9211 119.4747 119.6037 117.8681 122.3801 119.7518 120.4043 119.734 119.861 119.9955 119.921 120.0827 119.4988 120.2792 120.221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 1 1 2 2 7 7 7 10 10 10 22 22 22 6 6 10 10 22 22 6 6 7 7 22 22 3 3 3 5 5 5 23 23 23 5 5 12 12 5 5 9 9 3 3 24 24 25 25 7 7 8 8 5 5 17 17 5 5 16 16 7 7 29 29 9 9 33 33 4 4 12 12 10 10 34 34 10 10 35 35 16 16 37 37 17 17 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 11 23 5 11 23 9 24 25 9 24 25 30 31 32 30 31 32 12 18 12 18 3 11 23 3 11 23 3 11 23 9 12 9 12 9 12 16 17 16 17 16 17 26 27 28 26 27 28 26 27 28 8 14 8 14 15 29 15 29 7 14 7 14 7 14 18 33 18 33 19 34 19 34 20 35 20 35 4 18 4 18 15 36 15 36 14 36 14 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 65.8663 -59.3845 -178.8398 -160.7128 74.0364 -45.4189 -47.557 -168.4683 75.026 178.0763 57.165 -59.3407 51.113 -70.1551 169.1805 -175.1189 63.613 -57.0514 -178.9343 1.2208 1.1997 -178.6452 -48.0759 79.1707 -162.649 78.8172 -153.9362 -35.7559 -164.7313 -37.4847 80.6956 18.1749 -161.6534 -108.3287 71.843 134.3993 -45.429 -73.7366 104.6801 52.1728 -129.4105 169.8349 -11.7483 69.0294 -171.2767 -52.0995 -54.9183 64.7756 -176.0471 -172.6003 -52.9064 66.2708 -0.848 -179.6139 178.9808 0.2149 179.711 -0.671 -0.122 179.496 14.1226 -167.1032 134.5043 -46.7216 -110.895 67.8791 -0.2731 179.9025 -179.062 1.1135 178.0128 -1.1101 -0.4177 -179.5407 -178.196 2.0411 0.2698 -179.4931 -179.758 0.0822 0.6172 -179.5426 0.2265 -179.7482 -179.9494 0.0758 179.7089 -0.3157 -0.1314 179.844 0.3284 -179.9785 179.442 -0.8649 -0.0296 -179.688 179.733 0.0746 -0.0815 179.5464 -179.7742 -0.1463 -0.067 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:11,13,21,19,20,16,17,14,18,12,8,6,10,9,15,7,5,3,4,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39O1O1NNCCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s7s8;s5;s6;s7;s3;s9;s4s12;s10;s10;s14s15;s16;s17;s19s20;s5;s6;s8;s8;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199505 0.000000 7.351528 6.969213 0.000000 1.254131 1.254228 6.486138 0.000000 6.085223 5.083103 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13266 0.85890 0.98461 0.91957 0.96536 1.27801 1.07981 0.22277 0.41564 0.34731 1.13267 0.85889 0.98500 0.91847 1.33746 0.98549 1.00003 0.42667 0.25417 0.30272 1.15932 0.83092 0.82670 0.74525 0.90969 1.07260 1.05404 0.03207 0.21934 0.21420 1.15952 0.83050 0.89750 0.58427 0.99994 0.99655 0.97601 0.13276 0.17406 0.22401 1.17424 0.81382 0.71612 0.71185 0.85976 0.88034 0.91787 0.04312 0.07150 0.15860 1.17437 0.81400 0.72967 0.58844 0.93110 0.85599 0.80217 0.18721 0.02568 0.01830 1.17434 0.81370 0.74921 0.44246 0.90656 0.88191 0.81387 -0.08679 -0.12632 0.10538 1.17423 0.81408 0.72984 0.66029 0.81862 0.91012 0.94906 0.07484 0.16569 0.23782 1.17437 0.81371 0.75823 0.41994 0.91603 0.87493 0.80452 -0.08019 -0.04066 0.09230 1.17436 0.81381 0.75618 0.37725 0.82212 0.85921 0.92424 0.09064 -0.04770 -0.26990 1.17419 0.81428 0.72433 0.68546 0.92649 0.91437 0.89153 0.24098 0.20332 0.18720 1.17432 0.81388 0.75157 0.58151 0.90730 0.90996 0.82160 0.14772 0.22555 0.22369 1.17422 0.81427 0.73609 0.68281 0.88457 0.87347 0.94903 0.15904 0.15039 0.22789 1.17433 0.81398 0.74941 0.55645 0.91225 0.89855 0.82936 0.00818 0.19390 0.22585 1.17426 0.81390 0.76650 0.31545 0.87279 0.86717 0.89287 -0.09898 -0.04830 0.06127 1.17433 0.81394 0.75384 0.53341 0.83157 0.88106 0.92815 0.20301 0.13342 0.11367 1.17433 0.81400 0.75014 0.53882 0.83083 0.87857 0.93601 0.19474 0.11655 0.23642 1.17433 0.81398 0.75220 0.57429 0.95558 0.87107 0.80982 0.17253 0.12021 0.17409 1.17438 0.81408 0.75574 0.51384 0.81475 0.87072 0.94024 0.14528 0.05768 0.15793 1.17438 0.81410 0.75513 0.51146 0.82323 0.87790 0.92523 0.20733 0.13559 0.01209 1.17438 0.81413 0.75509 0.52204 0.82339 0.88479 0.91821 0.18791 0.16489 0.00544 0.51654 0.28065 0.52160 0.22897 0.51691 0.24280 0.51756 0.26276 0.51639 0.24779 0.51335 0.25790 0.51594 0.25567 0.51043 0.18671 0.51606 0.24530 0.51919 0.28422 0.51648 0.25314 0.51905 0.23063 0.52007 0.22735 0.52167 0.23726 0.51113 0.20142 0.52101 0.24865 0.52097 0.24896 0.52054 0.24657 5.0044 -4.7297 0.3103 6.8928 -143.2436 -117.1493 -116.5280 13.0788 -6.8340 -0.2984 -17.6033 8.4909 9.1123 13.0788 -6.8340 -0.2984 100.4601 -0.1654 10.0078 37.2703 -41.5865 4.4977 -1.0663 12.0948 24.3851 -1.2048 -5228.1998 -2869.8005 -818.5760 289.2780 -34.4951 134.8389 -10.0947 17.6061 -13.2419 -1214.8721 -876.3714 -597.3718 0.5878 -17.5988 47.4381 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 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:11,13,21,19,20,16,17,14,18,12,8,6,10,9,15,7,5,3,4,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39O1O1NNCCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s7s8;s5;s6;s7;s3;s9;s4s12;s10;s10;s14s15;s16;s17;s19s20;s5;s6;s8;s8;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280310 0.000000 7.421401 7.018428 0.000000 1.292850 1.292209 6.534526 0.000000 6.174961 5.131400 2.478844 5.030396 0.000000 7.341668 6.546334 1.485583 6.296647 1.563219 0.000000 4.821015 4.192177 2.833750 3.791433 1.530904 2.548565 0.000000 6.511096 6.519914 1.469602 5.806165 3.009244 2.478307 2.560644 0.000000 5.028996 5.025239 2.484261 4.287287 2.579403 2.877671 1.421991 1.519371 0.000000 6.700868 5.465428 3.173392 5.529652 1.534367 2.568247 2.551907 3.951550 3.575516 0.000000 7.630462 6.898341 2.561096 6.638113 2.574275 1.556045 3.242638 3.055722 3.444110 3.890263 0.000000 3.647766 2.778206 4.243075 2.490158 2.541894 3.847584 1.414201 3.847415 2.444067 3.218900 4.370781 0.000000 8.818658 8.488643 1.471465 7.978332 3.811166 2.497485 4.301419 2.455826 3.809425 4.326554 3.220363 5.712734 0.000000 4.177751 4.795447 3.787647 3.769685 3.875644 4.283898 2.458729 2.534667 1.419550 4.776416 4.665723 2.814275 4.974529 0.000000 2.379839 2.382513 5.092424 1.481635 3.838287 4.968051 2.442034 4.324575 2.805674 4.505872 5.368076 1.406999 6.521276 2.413467 0.000000 6.915146 5.981056 3.255175 5.879177 2.580673 3.285907 3.100160 3.957016 3.721100 1.419046 4.786280 3.794695 4.260282 4.778455 4.823455 0.000000 7.422177 5.820350 4.414435 6.178745 2.552176 3.532912 3.702850 5.300964 4.890509 1.418351 4.637498 4.054031 5.423723 6.055628 5.398089 2.440502 0.000000 2.775258 3.654964 4.938932 2.495021 4.390336 5.173467 2.859638 3.838904 2.462859 5.177863 5.519216 2.466110 6.238682 1.403861 1.413713 5.267851 6.290506 0.000000 7.798970 6.754998 4.515299 6.787215 3.875772 4.551909 4.448361 5.291103 5.087247 2.458479 6.064912 4.941259 5.301215 6.044211 5.912107 1.412383 2.816700 6.426338 0.000000 8.252276 6.613046 5.415824 7.048825 3.860974 4.737936 4.890681 6.363184 5.999242 2.463794 5.952020 5.145040 6.279583 7.099891 6.391048 2.825496 1.413541 7.290152 2.443005 0.000000 8.428166 7.047822 5.461030 7.327590 4.382775 5.159172 5.197016 6.362929 6.084797 2.848993 6.567603 5.524234 6.230064 7.099000 6.619032 2.453291 2.448161 7.353222 1.414692 1.413417 0.000000 6.270827 4.951724 3.399699 5.059800 1.109005 2.160912 2.142097 3.885364 3.344445 2.136344 2.601288 2.707836 4.632582 4.517995 4.062553 3.445170 2.569944 4.828506 4.591849 3.980768 4.810766 0.000000 8.266512 7.292522 2.085937 7.166221 2.167955 1.106450 3.463433 3.392352 3.904413 2.606489 2.172575 4.679105 2.604959 5.322712 5.895603 3.316436 3.264939 6.191563 4.351710 4.317803 4.777575 2.602598 0.000000 6.824253 7.078306 2.101239 6.257118 3.895303 3.408407 3.349978 1.108387 2.156368 4.569659 4.108127 4.523740 2.673914 2.737535 4.801933 4.233497 5.968439 4.096684 5.435009 6.877228 6.655465 4.862766 4.177482 0.000000 6.858798 6.991376 2.166133 6.231326 3.661996 2.910110 3.214182 1.123673 2.153965 4.827399 2.900060 4.414669 2.763076 2.871460 4.780941 5.007036 6.098208 4.178516 6.359953 7.254169 7.369827 4.333143 3.849496 1.778534 0.000000 6.865614 6.338004 2.929149 5.966045 2.806367 2.218785 2.940409 2.868756 2.981158 4.300830 1.105413 3.924288 3.775470 3.985322 4.715656 5.161501 5.153988 4.768933 6.522747 6.520136 7.111945 2.799907 3.105646 3.952454 2.508592 0.000000 7.975573 6.973991 3.494582 6.905148 2.860657 2.198330 3.759030 4.094864 4.273392 4.064888 1.105218 4.672454 4.129173 5.477348 5.779986 5.184454 4.482819 6.150483 6.366296 5.812638 6.639060 2.462816 2.465891 5.161490 3.980730 1.784136 0.000000 8.541103 7.947789 2.794646 7.612696 3.541274 2.210434 4.175425 3.334951 4.103102 4.733381 1.105454 5.381414 2.927101 5.269010 6.294709 5.477982 5.493718 6.274370 6.713540 6.730415 7.267321 3.670911 2.566805 4.254522 2.953395 1.791401 1.783374 0.000000 3.965177 2.426490 4.894098 2.681803 2.754175 4.238463 2.188288 4.744402 3.445654 3.158172 4.757029 1.094328 6.349442 3.908198 2.162814 3.944269 3.611735 3.445329 4.913985 4.652633 5.220458 2.588840 4.898143 5.471966 5.322478 4.439913 4.820503 5.834899 0.000000 9.503510 8.952069 2.113470 8.573575 4.002089 2.692448 4.816095 3.400056 4.594115 4.239200 3.541970 6.199211 1.104031 5.856531 7.159836 4.194620 5.127557 7.041485 5.039999 5.844789 5.809240 4.748134 2.321829 3.656645 3.787613 4.332090 4.233690 3.247272 6.685952 0.000000 9.231568 8.974679 2.181473 8.429615 4.376313 2.911787 4.812863 2.815797 4.230969 5.142828 3.067791 6.214419 1.118161 5.310372 6.967524 5.259250 6.184969 6.609549 6.357717 7.147231 7.225990 5.038110 3.093571 3.133004 2.657577 3.567158 3.989884 2.430341 6.878562 1.798977 0.000000 9.038112 8.914726 2.116193 8.300331 4.546700 3.430744 4.809026 2.691341 4.097654 4.906789 4.233484 6.181484 1.105762 5.068230 6.836097 4.530799 6.088097 6.386945 5.460564 6.813447 6.544360 5.479663 3.583968 2.431375 3.080068 4.647434 5.190858 3.946685 6.904879 1.785923 1.794298 0.000000 4.840986 5.769742 4.138762 4.655445 4.752760 4.893015 3.447163 2.719145 2.175871 5.647358 5.197594 3.910765 5.084570 1.096529 3.411332 5.508737 6.983875 2.164238 6.743354 7.996723 7.896426 5.453833 5.918326 2.583599 2.845425 4.505482 6.114578 5.611269 5.004725 6.070605 5.321247 4.998954 0.000000 6.659850 6.088160 2.754856 5.751474 2.782650 3.245505 2.892806 3.210320 3.092463 2.174002 4.722024 3.748184 3.758953 4.058009 4.560851 1.094197 3.431084 4.717368 2.179460 3.919660 3.445235 3.821837 3.503298 3.288519 4.319127 4.974473 5.332683 5.320134 4.186673 3.923091 4.774630 3.837276 4.652032 0.000000 7.558988 5.793883 4.846337 6.275996 2.742204 3.689596 3.957678 5.700301 5.242794 2.179301 4.461580 4.198710 5.856311 6.407607 5.583591 3.436434 1.097854 6.573759 3.914538 2.176376 3.440256 2.297491 3.431624 6.507616 6.346759 4.968596 4.059462 5.361478 3.607020 5.568098 6.464462 6.652856 7.376005 4.339071 0.000000 2.435019 3.979999 5.925480 2.696808 5.482421 6.237773 3.951954 4.726487 3.464704 6.232520 6.519105 3.446902 7.160270 2.192631 2.173830 6.244465 7.325544 1.092644 7.334699 8.276180 8.284035 5.893861 7.266337 4.839886 4.969409 5.704140 7.159107 7.226858 4.330717 8.012440 7.490735 7.220083 2.527281 5.649988 7.610955 0.000000 8.201762 7.378152 5.000498 7.304953 4.753996 5.310109 5.138628 5.675063 5.557777 3.448475 6.855188 5.636327 5.644866 6.380403 6.437996 2.175326 3.912829 6.796647 1.096138 3.436930 2.178772 5.566785 5.142138 5.605441 6.779652 7.281481 7.263088 7.425200 5.720141 5.416607 6.747829 5.591760 6.957930 2.507622 5.010665 7.619948 0.000000 8.951890 7.141424 6.394677 7.728887 4.729739 5.590054 5.806457 7.375416 6.987972 3.453267 6.674375 5.947955 7.211478 8.083222 7.202224 3.921386 2.178203 8.198126 3.438422 1.095922 2.179830 4.651944 5.089856 7.935674 8.220513 7.274284 6.381668 7.450248 5.313105 6.702139 8.029968 7.797053 9.012172 5.015556 2.502535 9.172637 4.345608 0.000000 9.238463 7.846255 6.461682 8.176783 5.478598 6.217223 6.261250 7.373988 7.117467 3.944835 7.631719 6.524467 7.133557 8.080981 7.559147 3.446495 3.442617 8.297039 2.183025 2.181253 1.095851 5.883420 5.773720 7.590794 8.400446 8.200710 7.682382 8.298127 6.180481 6.645877 8.153253 7.374495 8.852518 4.351292 4.346298 9.184579 2.513004 2.514329 0.000000 0.3852164 0.2377639 0.1745375 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= 238 238 239 239 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11847 LenP2D= 38336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.18D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 238 238 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.804662155233 -916.881738444805 -0.077076289572 -915.348145902911 1.533592541894 -917.075171606843 -1.727025703932 -915.830189909141 1.244981697701 -917.201147094036 -1.370957184894 -917.210546736574 -0.009399642538 -917.243287937107 -0.032741200533 -917.255372057655 -0.012084120548 -917.256715732141 -0.001343674486 -917.256774279852 -0.000058547711 -917.256781239288 -0.000006959436 -917.256851731631 -0.000070492343 -917.256850058504 0.000001673127 -917.256852806031 -0.000002747527 -917.256852646418 0.000000159613 -917.256852906909 -0.000000260491 -917.256853024092 -0.000000117183 -917.256853026742 -0.000000002650 -917.256853026850 -0.000000000107 -917.256853026906 -0.000000000056 -917.256853027 21 9.139640165372e+02 -5.434590560241e+03 1.954189662690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255879. IVT= 203620 IEndB= 203620 NGot= 4160749568 MDV= 3699028178 LenX= 3699028178 LenY= 3698967221 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96889126e+00 -1.86079935e+00 1.22095085e-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 35 36 37 38 39 8 8 7 7 6 6 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 1 1 -0.045731474 -0.012290978 0.022964493 0.014229109 0.040187158 -0.030485311 -0.000555090 0.006247473 0.002797293 0.001699592 -0.000674089 -0.000314656 0.001361392 0.001364561 -0.003038313 -0.005975060 0.004172714 -0.006580465 0.007526642 -0.000602811 0.000547828 0.002281765 0.011134963 0.005800593 0.006797747 -0.007046145 -0.000991521 -0.020172560 -0.024236547 -0.008278817 -0.001048298 -0.001699733 -0.003303769 0.011692284 0.004501367 -0.007736331 0.004719936 0.003487410 0.007487552 -0.001775575 0.000309335 0.000202915 0.021811466 -0.014171109 0.002225354 0.000025907 0.002586254 0.016997739 0.006768765 0.005718296 -0.008761779 -0.011682311 -0.016524449 0.013915275 0.000376119 0.001885782 0.010199607 0.007727182 0.006705462 -0.007121611 0.006359097 0.010864514 0.005841923 0.002888309 0.000265016 -0.006209805 0.004353455 0.003285811 0.003663005 0.000604166 -0.004422776 0.005296753 -0.005075475 -0.013321932 -0.005595462 -0.006927498 -0.002052895 -0.000082149 0.000705089 0.003280279 -0.005072891 0.003791348 -0.006215224 0.000080284 -0.003008555 0.004921521 -0.001412493 0.004355654 0.003394755 -0.002684239 -0.000205635 -0.012421835 -0.007091604 -0.001598912 -0.001995243 0.006217745 -0.000498088 -0.004631086 0.003562319 -0.004935859 -0.005710525 -0.000556416 -0.001049106 -0.002299654 -0.007078403 -0.005899176 0.004667452 -0.000850269 -0.000553575 0.001406575 0.006596433 0.003629821 0.004338973 -0.003726518 0.002987404 0.005591360 0.002575714 0.045731474 0.009587633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.272337285315 -917.272479395844 -0.000142110529 -917.272479678661 -0.000000282817 -917.272560827943 -0.000081149282 -917.272557894293 0.000002933651 -917.272561305935 -0.000003411643 -917.272561336247 -0.000000030312 -917.272561479358 -0.000000143111 -917.272561490901 -0.000000011543 -917.272561491096 -0.000000000195 -917.272561491119 -0.000000000023 -917.272561491105 0.000000000014 -917.272561491 12 9.127370867557e+02 -5.393909724909e+03 1.934688790916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255879. IVT= 203620 IEndB= 203620 NGot= 4160749568 MDV= 3699028178 LenX= 3699028178 LenY= 3698967221 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.793652 -18.793627 -14.204486 -14.003831 -9.969890 -9.944319 -9.943581 -9.941743 -9.937917 -9.933174 -9.930566 -9.929818 -9.924638 -9.924425 -9.916791 -9.906689 -9.906231 -9.905682 -9.905186 -9.901035 -9.895349 -1.102433 -0.946793 -0.863498 -0.814517 -0.780317 -0.749513 -0.737576 -0.697597 -0.679441 -0.675354 -0.673111 -0.626998 -0.619263 -0.592557 -0.572578 -0.545171 -0.543969 -0.530966 -0.492274 -0.489291 -0.467373 -0.462231 -0.459899 -0.445940 -0.434239 -0.431044 -0.423152 -0.412454 -0.404296 -0.399754 -0.395026 -0.387647 -0.380572 -0.372873 -0.369861 -0.363680 -0.354886 -0.349360 -0.337763 -0.332564 -0.331283 -0.319650 -0.313600 -0.300392 -0.297670 -0.292512 -0.262926 -0.250635 -0.249302 -0.243135 -0.231913 -0.225998 -0.218328 -0.175280 -0.131713 -0.062308 -0.045856 -0.037745 -0.031999 0.057585 0.060250 0.068763 0.081332 0.087109 0.089679 0.092921 0.101360 0.105263 0.111116 0.118874 0.123033 0.129245 0.129580 0.136581 0.139356 0.141199 0.144834 0.152482 0.158130 0.160772 0.169542 0.173328 0.175612 0.180716 0.191139 0.197389 0.201200 0.207421 0.213808 0.218490 0.220815 0.232559 0.243240 0.249389 0.258468 0.262818 0.268756 0.273245 0.278056 0.282948 0.289831 0.295237 0.304606 0.309886 0.313083 0.319090 0.326720 0.338024 0.340156 0.344194 0.347431 0.352302 0.354828 0.362603 0.366089 0.373053 0.381045 0.389168 0.389617 0.393580 0.397587 0.401210 0.408212 0.413471 0.420267 0.425101 0.433900 0.441938 0.448043 0.457357 0.466788 0.481110 0.490052 0.498243 0.512501 0.522252 0.526348 0.536337 0.542613 0.552297 0.569692 0.572066 0.583934 0.592534 0.598625 0.611773 0.625188 0.630821 0.647494 0.658905 0.668768 0.685112 0.687800 0.707923 0.718837 0.723251 0.741004 0.752554 0.772645 0.774816 0.798150 0.830887 0.849729 0.862157 0.889550 0.906147 0.910413 0.918155 0.920025 0.939230 0.951502 0.961557 0.969216 0.990096 1.003372 1.027537 1.034087 1.045998 1.053523 1.068209 1.084116 1.090565 1.097004 1.113724 1.130258 1.136841 1.160349 1.180064 1.196598 1.207727 1.216828 1.251644 1.282058 1.325182 1.333801 1.375501 1.390186 1.420284 1.441307 1.461956 1.541213 1.554347 1.580004 1.762014 22.284328 22.379516 22.517330 22.544992 22.555388 22.561150 22.580646 22.588699 22.629754 22.643059 22.671525 22.681962 22.695396 22.713177 22.738227 22.777592 22.789557 31.352174 31.534201 41.455481 41.564010 29.116508 29.117188 22.046834 22.048849 15.953989 15.956713 15.959251 15.953730 15.953615 15.953926 15.952602 15.954142 15.955481 15.957461 15.954828 15.955536 15.954919 15.956104 15.955901 15.954212 15.956230 2.495430 2.819467 1.672252 1.593889 1.486993 1.733029 1.530455 1.591790 1.569886 1.695433 1.604946 1.527182 1.801531 1.508850 1.449633 1.517743 1.663273 1.477431 2.089652 1.406223 1.303001 1.638038 1.269881 1.418621 1.358074 2.020104 1.235477 1.388193 1.415265 1.389026 1.262502 1.169535 1.263406 1.206223 1.174122 1.179299 1.177112 1.127105 1.265369 1.262370 1.289486 1.130672 1.364862 1.360621 1.378499 1.456167 2.361749 2.376033 1.326233 1.331560 2.582281 1.136752 1.230328 1.717469 2.447738 1.430138 1.663611 1.389019 1.592891 1.202563 2.347743 1.669708 1.426239 1.279280 1.493296 1.389573 1.216418 1.406466 1.771805 1.360533 1.238890 1.276904 1.233844 1.224436 1.262987 1.208202 1.254928 1.522166 1.331011 1.659293 1.484092 1.466135 1.935834 1.330713 1.735309 1.454678 1.558334 1.426891 1.541774 1.170084 1.634457 1.344369 1.438939 1.749956 1.722913 1.494981 1.338915 1.414178 1.596264 1.437887 1.499199 1.651449 1.630270 1.480767 1.332064 1.795419 1.974279 1.620548 1.577895 1.879507 1.945250 1.766893 1.760018 1.712783 1.804267 1.887620 1.909152 2.331330 1.982979 2.003438 1.641312 2.038793 2.212872 1.715550 2.070248 1.799282 2.007096 2.151570 2.282262 1.950239 2.096246 1.871272 2.071110 2.161564 1.786760 1.888774 1.811270 2.259360 2.079599 2.486350 2.221276 2.162711 2.233277 2.252079 2.359079 2.839582 2.463761 2.805031 2.408156 1.968638 2.315243 2.505568 2.457303 2.632607 2.302523 2.287431 2.289943 2.305030 2.346107 2.372864 2.365520 2.339783 2.849148 2.688118 2.591022 2.926633 2.871589 2.895932 2.950741 2.894143 2.834882 2.744006 2.845871 2.889020 2.751142 2.878096 2.724319 2.865483 2.912200 2.783293 2.904086 2.731194 2.791058 2.742876 2.668897 2.893097 2.687742 2.715381 2.739578 2.686598 2.727350 2.868526 2.893995 2.787333 2.984218 3.397286 3.180856 3.297973 3.010710 3.050829 3.189858 4.640172 3.943935 5.337501 57.409579 57.405797 57.408522 57.409171 57.403596 57.406242 57.402885 57.403543 57.405260 57.385791 57.397405 57.396543 57.402632 57.402623 57.388510 57.386222 57.387490 80.066674 80.071604 105.851758 105.838259 9.127370867557D+02 PT4242.400S 2017-05-10T13:19:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N C C 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 H H -0.204640 -0.201575 -0.064144 0.024881 -0.347218 -0.126912 0.325680 -0.534581 0.266824 0.499795 -0.762151 -0.557113 -0.651782 -0.362259 0.383080 -0.366405 -0.470419 -0.418110 -0.244625 -0.236427 -0.250256 0.202817 0.249424 0.240290 0.219682 0.235819 0.228745 0.228390 0.302861 0.238639 0.196586 0.230380 0.250318 0.252580 0.241070 0.287448 0.230340 0.230074 0.232895 0.00000 -9.94432 -9.94358 -9.94174 -9.93792 -9.93317 -9.93057 -9.92982 -9.92464 -9.92442 -9.91679 -9.90669 -9.90623 -9.90568 -9.90519 -9.90104 -9.89535 -1.10243 -0.94679 -0.86350 -0.81452 -0.78032 -0.74951 -0.73758 -0.69760 -0.67944 -0.67535 -0.67311 -0.62700 -0.61926 -0.59256 -0.57258 -0.54517 -0.54397 -0.53097 -0.49227 -0.48929 -0.46737 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0.57207 0.58393 0.59253 0.59862 0.61177 0.62519 0.63082 0.64749 0.65890 0.66877 0.68511 0.68780 0.70792 0.71884 0.72325 0.74100 0.75255 0.77265 0.77482 0.79815 0.83089 0.84973 0.86216 0.88955 0.90615 0.91041 0.91816 0.92003 0.93923 0.95150 0.96156 0.96922 0.99010 1.00337 1.02754 1.03409 1.04600 1.05352 1.06821 1.08412 1.09056 1.09700 1.11372 1.13026 1.13684 1.16035 1.18006 1.19660 1.20773 1.21683 1.25164 1.28206 1.32518 1.33380 1.37550 1.39019 1.42028 1.44131 1.46196 1.54121 1.55435 1.58000 1.76201 22.28433 22.37952 22.51733 22.54499 22.55539 22.56115 22.58065 22.58870 22.62975 22.64306 22.67152 22.68196 22.69540 22.71318 22.73823 22.77759 22.78956 31.35217 31.53420 41.45548 41.56401 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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0.86240 0.91512 0.12899 -0.06426 -0.28375 1.17423 0.81429 0.72296 0.69903 0.92053 0.90384 0.88686 0.23090 0.20236 0.18924 1.17435 0.81389 0.75145 0.59611 0.90134 0.90533 0.81798 0.15204 0.22165 0.22341 1.17428 0.81431 0.73475 0.68864 0.86497 0.88060 0.93463 0.14896 0.16489 0.22174 1.17436 0.81401 0.74902 0.56665 0.90558 0.89128 0.82570 -0.00227 0.19066 0.22444 1.17438 0.81393 0.76566 0.37081 0.85456 0.84606 0.87758 -0.11563 -0.04807 0.06493 1.17439 0.81396 0.75381 0.55207 0.80422 0.88739 0.92021 0.19913 0.13477 0.11325 1.17439 0.81403 0.75067 0.56235 0.80720 0.87545 0.92965 0.21513 0.11481 0.22385 1.17437 0.81401 0.75234 0.58697 0.95457 0.85978 0.80360 0.16318 0.12674 0.17622 1.17442 0.81412 0.75510 0.52695 0.79746 0.86913 0.93748 0.17536 0.03255 0.14669 1.17441 0.81414 0.75475 0.52466 0.80102 0.88259 0.92083 0.20252 0.14790 0.00267 1.17442 0.81416 0.75482 0.53913 0.80382 0.88474 0.91353 0.21509 0.14199 0.00679 0.51342 0.27551 0.51753 0.24566 0.51229 0.25243 0.50748 0.27990 0.51139 0.25592 0.50955 0.26345 0.51062 0.26711 0.50679 0.19589 0.51256 0.25381 0.50997 0.29859 0.51251 0.26335 0.51486 0.24122 0.51449 0.23568 0.51682 0.25444 0.50702 0.20678 0.51622 0.26044 0.51623 0.25860 0.51591 0.25612 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 35 36 37 38 39 O O N N C C 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 H H -0.212113 -0.208998 -0.097053 0.017349 -0.370136 -0.116342 0.360135 -0.515596 0.254557 0.487705 -0.744238 -0.557545 -0.627765 -0.339420 0.395787 -0.353200 -0.467529 -0.411772 -0.229254 -0.225495 -0.248504 0.211071 0.236808 0.235276 0.212614 0.232686 0.227001 0.222270 0.297322 0.233633 0.191443 0.224143 0.243916 0.249831 0.228735 0.286195 0.223341 0.225170 0.227970 0.00000 2.01249439e+00 -1.85636652e+00 2.47208619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1153 -4.7184 0.6283 6.9874 -144.4023 -117.0745 -116.7471 12.9506 -5.8580 -1.3741 -18.3277 9.0001 9.3276 12.9506 -5.8580 -1.3741 97.4381 7.6791 18.6794 38.2327 -42.1336 21.5683 4.3650 10.6414 23.4119 -2.4133 -5439.6710 -2860.1863 -862.6362 261.2286 -127.7724 122.0788 -0.9555 -63.3299 7.4804 -1243.5836 -910.1957 -610.2588 31.0850 -54.5560 43.9457 0 -917.2725615 5.301E-9 1.024E-5 -13.6262066,6.6913899,6.9348167,9.6284766,-4.3552656,-1.0216305 C01 [X(C17H18N2O2)] 2.0124944 -1.8563665 0.2472086 @ 0.000031450 0.000003962 -0.000008918 0.000006206 -0.000025525 0.000022334 -0.000014942 0.000004192 0.000037218 -0.000023115 0.000027420 -0.000018221 0.000020647 0.000019263 0.000016913 -0.000002697 -0.000004986 -0.000027390 -0.000004668 -0.000016424 -0.000018146 0.000014760 -0.000011903 -0.000010706 -0.000014625 0.000014141 -0.000000094 0.000004785 -0.000008349 -0.000019450 -0.000004531 0.000021888 0.000009654 -0.000000609 0.000009463 0.000004054 0.000004723 -0.000012238 -0.000001547 -0.000012128 0.000008529 0.000001280 0.000008836 0.000008807 -0.000000339 -0.000002562 -0.000015489 0.000006930 0.000003428 0.000004839 -0.000003280 0.000000259 -0.000007747 0.000002698 0.000000828 0.000002251 -0.000000534 0.000006100 -0.000008056 0.000004025 0.000001437 -0.000009256 -0.000007054 -0.000004940 -0.000002334 -0.000003251 -0.000005953 0.000000631 0.000002739 -0.000005184 -0.000001361 0.000003360 -0.000002848 0.000010287 0.000003212 -0.000002299 -0.000000464 0.000000744 -0.000000612 -0.000010537 0.000001413 -0.000001384 -0.000005101 0.000000798 -0.000001828 0.000002066 -0.000002221 -0.000010459 -0.000005411 0.000000583 -0.000006899 0.000000546 0.000006404 -0.000001028 0.000000184 0.000001340 0.000005392 0.000003459 0.000000703 0.000004708 0.000002473 -0.000003018 -0.000001127 -0.000005223 0.000003001 -0.000001197 0.000012178 -0.000002317 0.000002977 0.000000051 -0.000002143 0.000003543 -0.000001868 0.000001007 0.000005558 -0.000004358 -0.000001781 264.1940999999998 AuxInfo=1/0/N:11,13,21,19,20,16,17,14,18,12,8,6,10,9,15,7,5,3,4,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39O1O1NNCCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s7s8;s5;s6;s7;s3;s9;s4s12;s10;s10;s14s15;s16;s17;s19s20;s5;s6;s8;s8;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000045478 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:11,13,21,19,20,16,17,14,18,12,8,6,10,9,15,7,5,3,4,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39O1O1NNCCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s7s8;s5;s6;s7;s3;s9;s4s12;s10;s10;s14s15;s16;s17;s19s20;s5;s6;s8;s8;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25409.inp" -scrdir="/scratch/" chk=000045478-Freq.chk nprocshared=8 mem=31GB #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 000045478 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 16 16 14 14 12 12 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 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 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 1.0078250 1.0078250 0 0 2 2 0 0 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 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 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| 0.000249 0.000059 0.111320 0.027581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.471546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1629.2112819233 246 576 246 75 75 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 39 39 39 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 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:11,13,21,19,20,16,17,14,18,12,8,6,10,9,15,7,5,3,4,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39O1O1NNCCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s7s8;s5;s6;s7;s3;s9;s4s12;s10;s10;s14s15;s16;s17;s19s20;s5;s6;s8;s8;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280310 0.000000 7.421401 7.018427 0.000000 1.292849 1.292209 6.534526 0.000000 6.174960 5.131399 2.478843 5.030396 0.000000 7.341668 6.546335 1.485583 6.296647 1.563219 0.000000 4.821015 4.192177 2.833750 3.791433 1.530903 2.548565 0.000000 6.511096 6.519914 1.469603 5.806165 3.009244 2.478308 2.560644 0.000000 5.028996 5.025239 2.484261 4.287288 2.579403 2.877671 1.421991 1.519371 0.000000 6.700868 5.465428 3.173391 5.529651 1.534367 2.568246 2.551907 3.951550 3.575516 0.000000 7.630462 6.898341 2.561096 6.638113 2.574275 1.556046 3.242637 3.055722 3.444111 3.890263 0.000000 3.647766 2.778206 4.243075 2.490158 2.541893 3.847584 1.414201 3.847414 2.444067 3.218899 4.370780 0.000000 8.818658 8.488643 1.471465 7.978332 3.811166 2.497485 4.301418 2.455826 3.809424 4.326554 3.220362 5.712733 0.000000 4.177751 4.795447 3.787647 3.769685 3.875644 4.283899 2.458730 2.534667 1.419550 4.776416 4.665724 2.814275 4.974529 0.000000 2.379839 2.382513 5.092424 1.481635 3.838287 4.968051 2.442034 4.324575 2.805674 4.505871 5.368076 1.406998 6.521276 2.413467 0.000000 6.915145 5.981056 3.255175 5.879177 2.580673 3.285907 3.100160 3.957016 3.721101 1.419046 4.786281 3.794695 4.260282 4.778455 4.823455 0.000000 7.422177 5.820350 4.414435 6.178745 2.552176 3.532912 3.702850 5.300964 4.890510 1.418351 4.637498 4.054031 5.423723 6.055628 5.398089 2.440502 0.000000 2.775258 3.654964 4.938932 2.495021 4.390335 5.173468 2.859639 3.838904 2.462859 5.177863 5.519217 2.466110 6.238681 1.403862 1.413713 5.267851 6.290506 0.000000 7.798969 6.754997 4.515298 6.787215 3.875772 4.551908 4.448361 5.291103 5.087247 2.458479 6.064912 4.941258 5.301215 6.044211 5.912106 1.412383 2.816700 6.426338 0.000000 8.252276 6.613046 5.415824 7.048825 3.860975 4.737936 4.890681 6.363185 5.999243 2.463795 5.952021 5.145040 6.279583 7.099891 6.391048 2.825496 1.413541 7.290152 2.443005 0.000000 8.428166 7.047822 5.461030 7.327590 4.382775 5.159172 5.197015 6.362929 6.084797 2.848993 6.567603 5.524234 6.230064 7.099000 6.619032 2.453291 2.448161 7.353222 1.414691 1.413417 0.000000 6.270827 4.951724 3.399698 5.059800 1.109005 2.160911 2.142097 3.885363 3.344445 2.136344 2.601288 2.707835 4.632581 4.517995 4.062553 3.445170 2.569945 4.828506 4.591848 3.980768 4.810767 0.000000 8.266512 7.292522 2.085937 7.166221 2.167956 1.106449 3.463432 3.392352 3.904413 2.606489 2.172575 4.679105 2.604959 5.322712 5.895603 3.316436 3.264940 6.191563 4.351711 4.317803 4.777575 2.602598 0.000000 6.824253 7.078307 2.101240 6.257118 3.895303 3.408409 3.349979 1.108388 2.156368 4.569659 4.108128 4.523740 2.673914 2.737535 4.801933 4.233498 5.968440 4.096685 5.435009 6.877229 6.655465 4.862766 4.177482 0.000000 6.858798 6.991376 2.166133 6.231326 3.661996 2.910111 3.214182 1.123672 2.153964 4.827399 2.900060 4.414669 2.763076 2.871460 4.780941 5.007036 6.098209 4.178516 6.359952 7.254169 7.369827 4.333142 3.849496 1.778534 0.000000 6.865613 6.338004 2.929148 5.966045 2.806367 2.218786 2.940408 2.868755 2.981158 4.300830 1.105414 3.924287 3.775469 3.985322 4.715656 5.161501 5.153988 4.768933 6.522747 6.520136 7.111945 2.799907 3.105646 3.952454 2.508592 0.000000 7.975573 6.973991 3.494582 6.905148 2.860657 2.198330 3.759030 4.094865 4.273393 4.064888 1.105218 4.672454 4.129173 5.477349 5.779986 5.184454 4.482820 6.150483 6.366297 5.812639 6.639060 2.462816 2.465891 5.161490 3.980730 1.784137 0.000000 8.541103 7.947789 2.794646 7.612696 3.541274 2.210434 4.175425 3.334952 4.103102 4.733381 1.105454 5.381414 2.927100 5.269010 6.294709 5.477982 5.493719 6.274371 6.713540 6.730415 7.267321 3.670911 2.566804 4.254522 2.953395 1.791402 1.783374 0.000000 3.965177 2.426490 4.894097 2.681803 2.754174 4.238463 2.188288 4.744402 3.445655 3.158172 4.757030 1.094328 6.349442 3.908199 2.162814 3.944269 3.611735 3.445329 4.913984 4.652632 5.220458 2.588840 4.898143 5.471966 5.322478 4.439914 4.820503 5.834899 0.000000 9.503510 8.952069 2.113470 8.573575 4.002089 2.692448 4.816095 3.400057 4.594115 4.239199 3.541970 6.199211 1.104032 5.856531 7.159836 4.194621 5.127557 7.041485 5.039998 5.844789 5.809240 4.748133 2.321829 3.656646 3.787614 4.332090 4.233690 3.247271 6.685952 0.000000 9.231567 8.974678 2.181473 8.429614 4.376313 2.911787 4.812862 2.815797 4.230968 5.142827 3.067791 6.214419 1.118160 5.310372 6.967524 5.259250 6.184969 6.609549 6.357716 7.147231 7.225989 5.038109 3.093571 3.133003 2.657577 3.567158 3.989884 2.430341 6.878561 1.798977 0.000000 9.038112 8.914726 2.116193 8.300331 4.546700 3.430745 4.809025 2.691341 4.097654 4.906789 4.233485 6.181484 1.105762 5.068230 6.836097 4.530799 6.088097 6.386945 5.460563 6.813447 6.544359 5.479663 3.583968 2.431375 3.080068 4.647434 5.190858 3.946686 6.904879 1.785924 1.794298 0.000000 4.840987 5.769742 4.138762 4.655445 4.752759 4.893015 3.447163 2.719144 2.175870 5.647358 5.197593 3.910765 5.084569 1.096528 3.411332 5.508737 6.983875 2.164239 6.743353 7.996723 7.896426 5.453832 5.918325 2.583599 2.845424 4.505481 6.114578 5.611269 5.004725 6.070605 5.321245 4.998953 0.000000 6.659850 6.088160 2.754856 5.751474 2.782650 3.245504 2.892805 3.210320 3.092462 2.174002 4.722024 3.748184 3.758953 4.058009 4.560850 1.094198 3.431084 4.717368 2.179460 3.919660 3.445235 3.821837 3.503298 3.288520 4.319127 4.974473 5.332683 5.320134 4.186673 3.923091 4.774629 3.837276 4.652032 0.000000 7.558988 5.793883 4.846337 6.275996 2.742204 3.689596 3.957678 5.700301 5.242794 2.179301 4.461580 4.198710 5.856311 6.407607 5.583591 3.436435 1.097855 6.573760 3.914539 2.176377 3.440256 2.297492 3.431625 6.507617 6.346759 4.968597 4.059462 5.361477 3.607020 5.568097 6.464462 6.652856 7.376005 4.339072 0.000000 2.435019 3.980000 5.925480 2.696808 5.482420 6.237774 3.951954 4.726486 3.464704 6.232520 6.519105 3.446902 7.160269 2.192630 2.173830 6.244464 7.325544 1.092644 7.334698 8.276180 8.284035 5.893860 7.266337 4.839885 4.969409 5.704139 7.159107 7.226858 4.330718 8.012440 7.490734 7.220082 2.527281 5.649988 7.610955 0.000000 8.201761 7.378152 5.000497 7.304952 4.753996 5.310109 5.138628 5.675063 5.557777 3.448475 6.855188 5.636327 5.644866 6.380402 6.437996 2.175325 3.912828 6.796647 1.096137 3.436930 2.178771 5.566785 5.142138 5.605441 6.779651 7.281481 7.263088 7.425200 5.720140 5.416606 6.747828 5.591759 6.957930 2.507622 5.010666 7.619948 0.000000 8.951890 7.141424 6.394677 7.728887 4.729740 5.590053 5.806457 7.375416 6.987972 3.453267 6.674375 5.947956 7.211478 8.083223 7.202224 3.921386 2.178204 8.198126 3.438422 1.095922 2.179830 4.651945 5.089856 7.935675 8.220513 7.274284 6.381668 7.450248 5.313105 6.702139 8.029968 7.797053 9.012172 5.015557 2.502535 9.172637 4.345608 0.000000 9.238463 7.846255 6.461683 8.176783 5.478599 6.217223 6.261251 7.373989 7.117467 3.944836 7.631719 6.524468 7.133558 8.080982 7.559148 3.446495 3.442617 8.297040 2.183026 2.181253 1.095851 5.883421 5.773721 7.590795 8.400446 8.200711 7.682383 8.298127 6.180481 6.645877 8.153253 7.374495 8.852519 4.351293 4.346298 9.184580 2.513005 2.514329 0.000000 C17H18N2O2 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 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:11,13,21,19,20,16,17,14,18,12,8,6,10,9,15,7,5,3,4,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39O1O1NNCCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s7s8;s5;s6;s7;s3;s9;s4s12;s10;s10;s14s15;s16;s17;s19s20;s5;s6;s8;s8;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852164 0.2377639 0.1745375 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= 13203 NPrTT= 67656 LenC2= 11847 LenP2D= 38336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.18D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.821324206671 -916.900845690913 -0.079521484242 -916.777217343537 0.123628347376 -915.340749452504 1.436467891033 -917.234858725860 -1.894109273356 -917.222344452352 0.012514273508 -917.251754229124 -0.029409776773 -917.270742007519 -0.018987778395 -917.272345387351 -0.001603379832 -917.272638730268 -0.000293342917 -917.272657894628 -0.000019164359 -917.272659368266 -0.000001473638 -917.272462130931 0.000197237335 -917.272462316691 -0.000000185761 -917.272462557495 -0.000000240803 -917.272462766042 -0.000000208547 -917.272462816541 -0.000000050499 -917.272462845592 -0.000000029051 -917.272462846285 -0.000000000693 -917.272462846398 -0.000000000113 -917.272462846361 0.000000000037 -917.272462846 21 9.127375156386e+02 -5.393910432206e+03 1.934689171797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256287. IVT= 204028 IEndB= 204028 NGot= 4160749568 MDV= 3699027770 LenX= 3699027770 LenY= 3698966813 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063745. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 5.53D+02 9.41D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 3.78D+02 7.21D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 8.84D-01 7.79D-02. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 7.33D-04 2.54D-03. 79 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.15D-07 3.92D-05. 11 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.21D-11 4.11D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 3.88D-15 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 561 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.982 -1.857 221.002 -5.336 20.126 165.436 424.204 -14.597 433.493 -31.759 93.535 352.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2909S 2017-05-10T13:25:32.000+02:00 -18.79365 -18.79363 -14.20449 -14.00384 -9.96988 -9.94432 -9.94357 -9.94173 -9.93790 -9.93317 -9.93055 -9.92981 -9.92463 -9.92443 -9.91679 -9.90668 -9.90622 -9.90568 -9.90518 -9.90103 -9.89535 -1.10243 -0.94679 -0.86350 -0.81450 -0.78031 -0.74951 -0.73757 -0.69760 -0.67944 -0.67535 -0.67311 -0.62700 -0.61926 -0.59256 -0.57257 -0.54517 -0.54397 -0.53096 -0.49227 -0.48928 -0.46737 -0.46223 -0.45990 -0.44594 -0.43424 -0.43104 -0.42315 -0.41245 -0.40430 -0.39975 -0.39502 -0.38765 -0.38057 -0.37287 -0.36986 -0.36368 -0.35489 -0.34936 -0.33776 -0.33256 -0.33128 -0.31965 -0.31360 -0.30039 -0.29767 -0.29251 -0.26292 -0.25063 -0.24930 -0.24313 -0.23191 -0.22599 -0.21833 -0.17528 -0.13171 -0.06230 -0.04585 -0.03775 -0.03199 0.05758 0.06027 0.06877 0.08133 0.08711 0.08968 0.09292 0.10136 0.10526 0.11112 0.11888 0.12303 0.12925 0.12958 0.13658 0.13936 0.14119 0.14484 0.15249 0.15813 0.16077 0.16954 0.17333 0.17561 0.18070 0.19114 0.19741 0.20119 0.20743 0.21381 0.21851 0.22082 0.23257 0.24325 0.24940 0.25847 0.26282 0.26876 0.27327 0.27807 0.28295 0.28982 0.29526 0.30461 0.30989 0.31309 0.31908 0.32672 0.33804 0.34014 0.34420 0.34744 0.35232 0.35483 0.36261 0.36616 0.37305 0.38106 0.38917 0.38964 0.39359 0.39762 0.40120 0.40824 0.41350 0.42031 0.42512 0.43390 0.44195 0.44805 0.45738 0.46679 0.48113 0.49006 0.49825 0.51250 0.52225 0.52635 0.53636 0.54262 0.55230 0.56970 0.57206 0.58394 0.59252 0.59862 0.61179 0.62520 0.63082 0.64750 0.65893 0.66877 0.68512 0.68780 0.70793 0.71884 0.72323 0.74101 0.75256 0.77262 0.77482 0.79816 0.83088 0.84972 0.86215 0.88955 0.90616 0.91041 0.91817 0.92002 0.93923 0.95151 0.96157 0.96922 0.99009 1.00337 1.02752 1.03409 1.04600 1.05353 1.06821 1.08414 1.09056 1.09701 1.11372 1.13026 1.13684 1.16035 1.18007 1.19660 1.20773 1.21683 1.25164 1.28207 1.32518 1.33381 1.37549 1.39019 1.42029 1.44132 1.46196 1.54121 1.55434 1.58000 1.76201 22.28434 22.37952 22.51733 22.54500 22.55539 22.56115 22.58065 22.58870 22.62976 22.64306 22.67153 22.68197 22.69540 22.71319 22.73823 22.77760 22.78956 31.35216 31.53419 41.45548 41.56401 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 35 36 37 38 39 O O N N C C 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 H H -0.212102 -0.209015 -0.097052 0.017365 -0.369834 -0.116458 0.360214 -0.515675 0.254569 0.487594 -0.744208 -0.557392 -0.627773 -0.339462 0.395623 -0.353171 -0.467534 -0.411696 -0.229255 -0.225507 -0.248505 0.210975 0.236856 0.235274 0.212622 0.232674 0.227001 0.222270 0.297256 0.233633 0.191436 0.224148 0.243917 0.249814 0.228756 0.286177 0.223330 0.225169 0.227965 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 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.212102 -0.209015 -0.097052 0.017365 -0.158859 0.120398 0.360214 -0.067779 0.254569 0.487594 -0.062263 -0.260136 0.021444 -0.095545 0.395623 -0.103356 -0.238778 -0.125519 -0.005925 -0.000338 -0.020540 0.00000 -2.13556262e+00 -1.72726468e+00 -1.16745437e-01 2.35981612e+02 -1.85686070e+00 2.21001630e+02 -5.33554830e+00 2.01255207e+01 1.65435898e+02 -13.0037 -6.4330 -2.1671 0.0002 0.0005 0.0007 17.8403 36.1066 44.2541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5826 36.0739 44.2370 63.7011 82.4636 102.7139 139.4499 152.3506 185.3920 201.2767 206.5889 219.5491 244.6160 250.4904 292.0802 298.2625 314.0124 322.7728 397.6953 402.6950 434.1990 452.3035 475.9760 495.3557 515.3208 521.3035 573.3972 609.7928 617.8831 642.4073 689.4785 701.3920 707.2466 716.8817 746.5525 763.1725 783.1229 806.1977 826.5986 839.1743 846.5565 900.2191 910.4176 936.2831 948.6320 969.3952 971.3897 982.7397 990.6586 993.0075 1000.0984 1026.6684 1028.7900 1067.4611 1081.8266 1084.5483 1105.0499 1119.4555 1122.8534 1152.8455 1170.9398 1185.9239 1186.8928 1188.4412 1203.6933 1217.9921 1228.8338 1245.2805 1252.8428 1260.9554 1301.2606 1316.6647 1337.5793 1342.8811 1365.9667 1374.4644 1378.6171 1383.6093 1402.0026 1424.9424 1437.1674 1440.7991 1457.7648 1464.0198 1472.6885 1479.2293 1479.7029 1486.5853 1491.0522 1589.0911 1592.2910 1608.9053 1613.8146 2809.3697 2872.0211 2978.8965 2984.0153 2988.9956 3011.8188 3015.5262 3075.2394 3075.9803 3078.3042 3110.1283 3124.9115 3128.4979 3138.4098 3154.7958 3162.5644 3166.4728 3186.4286 4.1606 5.2811 7.7742 5.5218 3.9568 3.4399 3.5691 3.9194 1.7199 1.7525 1.4203 2.3580 4.6756 2.7354 3.6931 3.5104 4.7613 3.6970 4.1082 2.7828 2.9547 3.2425 5.5040 3.6994 4.5133 5.9697 3.7620 5.5019 5.8581 6.7233 5.6989 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