Gaussian 09 GINC-KIMIK2072 CBGUSER 000017542 EM64L-G09RevD.01 22-Apr-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 154.1051 0 1 AuxInfo=1/0/N:10,11,8,9,5,6,7,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:31O1NNNCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s8;s9;s1s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16749.inp" -scrdir="/scratch/" chk=000017542.chk nprocshared=4 mem=3GB #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 000017542 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 16 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 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 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 5 6 7 4 12 29 30 31 8 13 14 9 15 16 12 17 18 10 19 20 11 21 22 23 24 25 26 27 28 1.2299 1.4648 1.4649 1.4558 1.3803 1.3842 1.0151 1.0192 1.0191 1.5266 1.0986 1.0942 1.5265 1.0976 1.0923 1.5143 1.0938 1.0969 1.521 1.0964 1.093 1.521 1.0966 1.0935 1.0948 1.0947 1.0946 1.0948 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 12 3 3 30 2 2 2 8 8 13 2 2 2 9 9 15 2 2 2 12 12 17 5 5 5 10 10 19 6 6 6 11 11 21 8 8 8 23 23 24 9 9 9 26 26 27 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 6 7 7 12 29 29 30 31 31 8 13 14 13 14 14 9 15 16 15 16 16 12 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 7 7 110.1994 110.7007 110.6968 119.0153 118.1314 122.8485 106.8605 106.8493 106.0249 110.307 110.6975 112.6799 109.4697 106.8719 106.6589 110.3029 111.4702 112.1475 110.3829 104.4745 107.8214 108.4231 113.1653 111.8938 103.8417 110.6526 108.5795 111.3531 110.5022 112.7509 109.2863 104.7818 107.9418 111.3463 110.4439 112.2726 109.2479 105.6955 107.6447 111.082 111.0006 110.3232 108.2951 108.0696 107.957 111.059 111.0515 110.2912 108.3087 108.0589 107.958 125.2669 122.6575 112.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 12 12 29 29 4 4 29 29 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 17 17 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 13 14 8 13 14 9 15 16 9 15 16 12 17 18 12 17 18 30 31 30 31 1 7 1 7 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 3 1 3 1 3 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -58.6164 62.6977 -177.9601 178.5907 -60.0951 59.2471 175.7883 -61.2166 59.7913 -61.4166 61.5785 -177.4135 -59.9969 -174.6301 62.3141 177.4997 62.8666 -60.1892 -123.7325 123.115 55.4953 -57.6572 0.0034 178.8539 -179.186 -0.3355 -179.1243 -57.4693 63.4238 58.8341 -179.511 -58.6179 -56.3139 65.3411 -173.7658 -179.1249 -57.5635 62.5851 57.2472 178.8087 -61.0427 -58.418 63.1435 -176.7079 -29.9984 151.1164 90.6063 -88.2789 -153.0626 28.0522 -59.975 60.5793 -179.7946 177.666 -61.7797 57.8464 62.2066 -177.2392 -57.6131 -59.958 60.6323 -179.7284 177.7872 -61.6224 58.0168 62.2172 -177.1924 -57.5532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5704 LenP2D= 18977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.01D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00119 0.00152 0.00284 0.00345 0.00453 0.00536 0.00588 0.00846 0.01589 0.01732 0.02092 0.03105 0.03332 0.03649 0.03683 0.04286 0.04455 0.04876 0.04888 0.05108 0.05461 0.05559 0.05571 0.05576 0.05584 0.05652 0.06502 0.08246 0.08341 0.09493 0.09600 0.10474 0.11962 0.12207 0.12886 0.12994 0.13299 0.14826 0.15843 0.15991 0.16002 0.16004 0.16033 0.16104 0.16132 0.17376 0.19052 0.19596 0.21477 0.21635 0.21883 0.22046 0.23603 0.24697 0.26166 0.26483 0.28882 0.30099 0.30223 0.30545 0.31311 0.33216 0.33700 0.33897 0.33988 0.34079 0.34150 0.34253 0.34268 0.34274 0.34280 0.34297 0.34363 0.34396 0.34469 0.34560 0.34589 0.35400 0.37220 0.39183 0.44443 0.44853 0.45437 0.46659 0.50834 0.88975 RFO step: Lambda=-1.42925676D-08. 1 2 0.00066931 0.00000041 0.00000038 0.00000004 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 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 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 2.38703 2.80395 2.80431 2.78007 2.68583 2.63642 1.93004 1.94762 1.94748 2.91768 2.11978 2.09243 2.91802 2.11987 2.08917 2.91216 2.08848 2.12588 2.91784 2.08928 2.09327 2.91806 2.08917 2.09368 2.09165 2.09119 2.08803 2.09175 2.09130 2.08790 1.99923 1.98142 1.96858 2.14586 2.01740 2.11980 1.92323 1.92036 1.91663 1.97164 1.95038 1.88359 1.91224 1.88278 1.85822 1.97681 1.94781 1.88246 1.90857 1.88955 1.85343 1.97043 1.89459 1.96546 1.85422 1.91151 1.86088 1.95529 1.88425 1.92141 1.93124 1.90925 1.85993 1.95521 1.88893 1.92313 1.93206 1.90807 1.85372 1.94290 1.93995 1.93934 1.87927 1.88062 1.87890 1.94223 1.94070 1.93976 1.87833 1.88062 1.87931 2.12229 2.17366 1.98690 -1.31824 0.84768 2.88500 2.66889 -1.44837 0.58895 2.62461 -1.49559 0.53382 -1.35637 0.80662 2.83603 -1.19157 3.04063 0.98437 2.78064 0.72965 -1.32661 -1.09853 1.01738 2.05991 -2.10737 -0.01539 3.09969 3.10840 -0.05971 -3.13344 -1.00273 1.02109 0.96306 3.09377 -1.16560 -1.05303 1.07768 3.10150 3.14085 -1.00744 1.01254 0.95656 3.09146 -1.17174 -1.05560 1.07929 3.09928 -0.99060 2.17841 1.08399 -2.03019 3.08752 -0.02666 -1.05126 1.04365 3.13571 3.12828 -1.05999 1.03207 1.08433 -3.10395 -1.01188 -1.04596 1.04782 3.14118 3.12709 -1.06231 1.03105 1.09093 -3.09847 -1.00511 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00001 0.00001 0.00000 -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 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00044 -0.00045 0.00010 0.00003 -0.00035 -0.00043 -0.00021 -0.00021 -0.00022 -0.00022 -0.00022 -0.00023 -0.00023 -0.00022 -0.00023 -0.00030 -0.00029 -0.00030 -0.00027 -0.00027 -0.00028 -0.00027 -0.00026 -0.00027 0.00105 0.00113 0.00107 0.00115 0.00101 0.00109 -0.00057 -0.00057 -0.00059 -0.00059 -0.00059 -0.00061 -0.00057 -0.00057 -0.00059 -0.00035 -0.00034 -0.00035 -0.00036 -0.00036 -0.00037 -0.00035 -0.00034 -0.00035 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00015 -0.00003 0.00003 -0.00001 0.00004 -0.00005 0.00004 0.00004 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00006 0.00005 -0.00008 0.00004 -0.00009 0.00001 -0.00003 0.00006 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00003 0.00001 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0.00002 -0.00003 0.00008 -0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00005 0.00005 -0.00007 0.00002 -0.00007 0.00001 0.00001 0.00005 0.00002 -0.00001 -0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00015 -0.00016 -0.00019 -0.00025 -0.00025 -0.00029 0.00061 0.00071 0.00072 0.00063 0.00073 0.00074 -0.00002 -0.00005 -0.00007 -0.00005 -0.00007 -0.00009 -0.00278 -0.00275 -0.00134 -0.00131 0.00042 0.00051 -0.00110 -0.00101 0.00008 0.00009 0.00011 0.00010 0.00011 0.00013 0.00013 0.00013 0.00015 0.00058 0.00058 0.00064 0.00046 0.00046 0.00053 0.00048 0.00048 0.00054 0.00081 0.00072 0.00087 0.00078 0.00081 0.00072 -0.00043 -0.00043 -0.00044 -0.00043 -0.00043 -0.00044 -0.00044 -0.00044 -0.00045 -0.00008 -0.00007 -0.00009 -0.00007 -0.00006 -0.00008 -0.00009 -0.00008 -0.00010 2.38702 2.80397 2.80430 2.78005 2.68579 2.63643 1.93004 1.94762 1.94748 2.91768 2.11978 2.09244 2.91803 2.11988 2.08916 2.91216 2.08848 2.12587 2.91785 2.08927 2.09327 2.91805 2.08917 2.09368 2.09164 2.09119 2.08803 2.09174 2.09130 2.08790 1.99919 1.98137 1.96871 2.14585 2.01742 2.11977 1.92331 1.92033 1.91663 1.97168 1.95035 1.88361 1.91223 1.88279 1.85820 1.97686 1.94786 1.88240 1.90859 1.88947 1.85345 1.97045 1.89464 1.96549 1.85421 1.91146 1.86086 1.95528 1.88425 1.92141 1.93125 1.90923 1.85995 1.95519 1.88894 1.92316 1.93207 1.90802 1.85376 1.94290 1.93993 1.93934 1.87928 1.88063 1.87890 1.94225 1.94068 1.93975 1.87834 1.88062 1.87931 2.12229 2.17371 1.98685 -1.31839 0.84752 2.88481 2.66865 -1.44863 0.58866 2.62522 -1.49488 0.53454 -1.35574 0.80735 2.83676 -1.19159 3.04058 0.98430 2.78059 0.72958 -1.32670 -1.10131 1.01462 2.05857 -2.10869 -0.01496 3.10020 3.10730 -0.06072 -3.13336 -1.00264 1.02120 0.96316 3.09387 -1.16547 -1.05290 1.07782 3.10166 3.14143 -1.00687 1.01318 0.95703 3.09192 -1.17122 -1.05512 1.07977 3.09982 -0.98979 2.17913 1.08486 -2.02941 3.08833 -0.02594 -1.05169 1.04322 3.13527 3.12786 -1.06042 1.03164 1.08389 -3.10439 -1.01234 -1.04604 1.04775 3.14109 3.12702 -1.06238 1.03097 1.09084 -3.09856 -1.00521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002853 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.257796e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 5 6 7 4 12 29 30 31 8 13 14 9 15 16 12 17 18 10 19 20 11 21 22 23 24 25 26 27 28 1.2632 1.4838 1.484 1.4711 1.4213 1.3951 1.0213 1.0306 1.0306 1.544 1.1217 1.1073 1.5441 1.1218 1.1055 1.541 1.1052 1.125 1.5441 1.1056 1.1077 1.5442 1.1055 1.1079 1.1069 1.1066 1.1049 1.1069 1.1067 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 12 3 3 30 2 2 2 8 8 13 2 2 2 9 9 15 2 2 2 12 12 17 5 5 5 10 10 19 6 6 6 11 11 21 8 8 8 23 23 24 9 9 9 26 26 27 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 6 7 7 12 29 29 30 31 31 8 13 14 13 14 14 9 15 16 15 16 16 12 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 7 7 114.5474 113.527 112.7914 122.9488 115.5883 121.4557 110.1931 110.0287 109.8151 112.9668 111.7485 107.9217 109.5634 107.8752 106.4681 113.2626 111.6015 107.8572 109.3531 108.2631 106.1939 112.8975 108.552 112.6127 106.2387 109.5215 106.6206 112.0299 107.9595 110.0886 110.6519 109.3921 106.5662 112.0253 108.228 110.1871 110.6991 109.3246 106.2103 111.3198 111.1508 111.116 107.6744 107.7517 107.6533 111.2817 111.194 111.1403 107.6206 107.7513 107.6765 121.5983 124.5417 113.8409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 12 12 29 29 4 4 29 29 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 17 17 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 13 14 8 13 14 9 15 16 9 15 16 12 17 18 12 17 18 30 31 30 31 1 7 1 7 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 3 1 3 1 3 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -75.5298 48.5683 165.2984 152.9163 -82.9857 33.7445 150.379 -85.6909 30.5855 -77.7142 46.2159 162.4923 -68.2718 174.2154 56.4 159.3188 41.8059 -76.0094 -62.9409 58.2914 118.024 -120.7437 -0.8817 177.599 178.0981 -3.4212 -179.5328 -57.4521 58.5043 55.179 177.2598 -66.7838 -60.3341 61.7466 177.703 179.9572 -57.7222 58.0142 54.8071 177.1277 -67.1358 -60.4816 61.839 177.5754 -56.7573 124.8137 62.1079 -116.3211 176.9016 -1.5274 -60.2329 59.7967 179.663 179.2375 -60.7329 59.1334 62.1274 -177.843 -57.9767 -59.9293 60.0356 179.9764 179.1691 -60.8659 59.0748 62.5057 -177.5294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.1051 AuxInfo=1/0/N:10,11,8,9,5,6,7,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:31O1NNNCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s8;s9;s1s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.731698 0.000000 2.322652 3.588627 0.000000 2.771326 4.741668 1.380348 0.000000 2.992603 1.464785 3.830374 4.798583 0.000000 4.161648 1.464893 4.763149 6.027070 2.402772 0.000000 2.411626 1.455773 2.405050 3.700328 2.402586 2.402618 0.000000 4.079125 2.455231 5.307175 6.183822 1.526588 2.853381 3.754787 0.000000 4.679707 2.455193 5.238713 6.512429 3.757227 1.526509 2.886879 4.223238 0.000000 4.939532 3.806206 6.033215 6.720926 2.516909 4.260290 4.919022 1.521003 5.698074 0.000000 6.190671 3.806156 6.627478 7.942217 4.917875 2.516749 4.286399 5.129762 1.521013 6.528986 0.000000 1.229898 2.409548 1.384233 2.382231 2.825924 3.726752 1.514343 4.207120 4.239790 5.123631 5.710329 0.000000 3.702893 2.118999 3.910009 4.937908 1.098643 2.685984 2.668536 2.157665 4.114462 2.747133 5.111796 3.231388 0.000000 2.388828 2.139836 3.410986 4.122249 1.094210 3.377522 2.689594 2.120703 4.586592 2.684784 5.867634 2.477812 1.758851 0.000000 4.748907 2.127864 4.884068 6.203949 2.685020 1.097647 2.691413 3.257100 2.168463 4.438712 2.748117 4.092087 2.499797 3.706633 0.000000 4.755497 2.132043 5.668516 6.863851 2.681411 1.092337 3.368803 2.495424 2.087341 3.893348 2.663396 4.536952 3.072044 3.689564 1.769729 0.000000 2.859276 2.137388 2.821964 4.065306 3.377993 2.722190 1.093788 4.585069 2.579689 5.867746 3.974417 2.069334 3.704434 3.684763 3.117350 3.717264 0.000000 3.255671 2.124466 2.497492 3.863446 2.700767 2.683920 1.096903 4.116048 3.296657 5.119068 4.469338 2.160593 2.498459 3.082314 2.505545 3.704656 1.778797 0.000000 3.947242 2.697364 5.593639 6.377463 2.169083 3.200395 4.049018 1.096375 4.309847 2.148735 5.279067 4.351945 3.072223 2.493684 3.886224 2.735302 4.729437 4.651322 0.000000 4.918970 2.775616 5.976742 6.985779 2.194436 2.574994 4.129870 1.092964 3.933709 2.087176 4.544216 4.893918 2.522462 3.057656 2.850241 1.925534 4.858167 4.369903 1.770560 0.000000 4.516485 2.697206 5.482401 6.639192 4.038507 2.168449 3.246954 4.352567 1.096601 5.872936 2.148421 4.341822 4.639353 4.729868 3.079136 2.440525 2.833873 3.933832 4.158028 4.185295 0.000000 4.590812 2.762289 4.746886 6.039636 4.136786 2.188934 2.601728 4.914692 1.093538 6.347412 2.099816 3.955118 4.380828 4.848962 2.544034 3.030114 1.992040 2.899779 5.065974 4.750265 1.767861 0.000000 5.427617 4.133517 6.118247 6.852381 2.777726 4.454379 5.088945 2.170278 5.967316 1.094835 6.700578 5.390824 2.554095 3.045771 4.359223 4.193376 6.095571 5.051893 3.067814 2.442504 6.326336 6.540156 0.000000 4.604093 4.126279 5.785018 6.263953 2.781247 4.888040 5.073582 2.169190 6.276343 1.094744 7.271596 4.947885 3.114441 2.492846 5.138180 4.658656 6.050163 5.343432 2.508565 3.020709 6.363778 6.831697 1.774715 0.000000 5.824522 4.608939 7.078523 7.755227 3.468588 4.876678 5.842719 2.160597 6.245904 1.094630 6.927547 6.101225 3.749550 3.691713 5.107263 4.289498 6.727135 6.091362 2.473153 2.400203 6.344006 7.015008 1.772096 1.770758 0.000000 6.615881 4.132954 6.724571 8.087111 5.097206 2.777042 4.468034 5.407308 2.169943 6.692641 1.094760 5.968645 5.053657 6.095556 2.555298 3.044868 4.255868 4.378637 5.759571 4.752037 3.067432 2.456516 6.684972 7.485180 7.139541 0.000000 6.611794 4.127299 7.308106 8.593411 5.060128 2.782227 4.910002 4.938904 2.169771 6.283214 1.094656 6.276812 5.319503 6.048557 3.105096 2.472176 4.740199 5.157853 5.015973 4.214164 2.507800 3.030629 6.513271 7.104981 6.515116 1.774735 0.000000 6.742953 4.608570 7.153343 8.439524 5.842724 3.468234 4.913009 6.105454 2.160238 7.543634 1.094678 6.277715 6.089015 6.727763 3.754681 3.662928 4.379178 5.151722 6.151777 5.571782 2.473310 2.413943 7.760621 8.243875 7.934319 1.771954 1.770736 0.000000 3.231761 3.889925 1.015142 2.063308 4.190019 4.833991 2.563581 5.713862 5.257825 6.449908 6.521491 2.114480 4.037682 3.969602 4.753163 5.823025 2.898862 2.250323 6.134974 6.248711 5.674274 4.640712 6.387859 6.318914 7.512933 6.468412 7.287870 7.031701 0.000000 3.482567 5.419507 1.939149 1.019226 5.656904 6.624929 4.230887 7.071373 6.922477 7.689871 8.322897 3.039456 5.782226 5.057710 6.792085 7.525972 4.368915 4.362549 7.238362 7.826210 7.038341 6.318102 7.814741 7.264092 8.723082 8.460515 9.058283 8.713091 2.325051 0.000000 3.476590 5.219998 1.938921 1.019101 5.034919 6.475550 4.239321 6.412082 7.118993 6.749306 8.502346 3.035751 4.998786 4.319322 6.519751 7.292890 4.757333 4.194513 6.728324 7.220736 7.344926 6.673438 6.752748 6.247438 7.807432 8.549211 9.133740 9.074130 2.336626 1.628146 0.000000 0.9288361 0.5394941 0.3691588 -9.91683 -9.90198 -9.89595 -9.87946 -9.87441 -9.87293 -9.86769 -0.96381 -0.91459 -0.84650 -0.74930 -0.70895 -0.69550 -0.64463 -0.61378 -0.56215 -0.54041 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6.206814 2.573043 3.168449 4.119417 4.892292 6.200708 5.259115 3.118754 2.551313 7.170801 7.907439 7.758745 0.000000 6.671409 4.213753 7.576558 8.873825 5.074676 2.829412 5.135977 5.143714 2.201092 6.435623 1.106669 6.424065 5.183572 6.096568 3.116194 2.602711 4.832683 5.582430 5.423573 4.312529 2.558809 3.107011 6.497083 7.295929 6.780477 1.786501 0.000000 6.522736 4.718370 7.639594 8.865510 5.925950 3.524260 5.259456 6.191537 2.199055 7.636929 1.104871 6.420826 6.209586 6.796154 3.788666 3.796749 4.609952 5.823418 6.245528 5.545888 2.545762 2.516519 7.839356 8.364295 8.038628 1.786539 1.785496 0.000000 3.240080 3.724111 1.021333 2.077753 3.790074 4.880680 2.608013 5.180910 5.784234 5.798040 7.086330 2.115809 3.989971 3.083289 4.811541 5.622711 3.324883 2.175546 5.335560 5.957623 6.164641 5.421604 5.988076 5.392113 6.833225 7.035691 7.651631 7.819976 0.000000 2.871331 5.272258 2.023245 1.030636 5.568387 6.564669 4.163643 6.603081 7.003491 7.290959 8.456203 2.776046 6.177005 4.733625 6.799347 7.374037 4.501188 4.366283 6.292588 7.467988 7.077609 6.422835 7.814224 6.714136 8.139550 8.618342 9.138461 8.928858 2.746213 0.000000 2.803756 4.902741 2.021238 1.030562 4.780848 6.348180 4.169687 5.602887 7.017959 6.035295 8.523805 2.744593 5.431263 3.780970 6.709730 6.951708 4.844012 4.412491 5.281828 6.594440 6.970818 6.685676 6.615084 5.316603 6.830367 8.784893 9.027149 9.111447 2.757841 1.686524 0.000000 0.8949839 0.5084032 0.3583419 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= 155 155 156 156 156 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5690 LenP2D= 18784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.77D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -554.556536854052 -554.635204633639 -0.078667779588 -554.707068386894 -0.071863753254 -554.292829188641 0.414239198252 -554.894400533870 -0.601571345229 -554.915301496135 -0.020900962265 -554.919845041551 -0.004543545416 -554.919999206386 -0.000154164835 -554.920028230316 -0.000029023930 -554.920028816698 -0.000000586382 -554.919921497384 0.000107319315 -554.919921493353 0.000000004031 -554.919921554597 -0.000000061244 -554.919921786667 -0.000000232070 -554.919921789980 -0.000000003314 -554.919921790172 -0.000000000191 -554.919921790169 0.000000000002 -554.919921790 17 5.531279034558e+02 -2.812669943934e+03 9.452827686289e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80381913e-01 -9.93235552e-01 -2.14114814e+00 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 8 7 7 7 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 1 -0.012104980 0.015683291 0.030710354 0.004648859 -0.000993476 0.001169834 0.018857320 -0.000706485 0.001438668 -0.030240548 -0.003010519 -0.008299339 0.009336677 0.010596620 0.010078664 0.001479651 -0.017677323 0.018130833 -0.004709607 0.003455737 0.011781426 0.001287951 0.011131901 -0.003986221 0.006331229 -0.008000156 -0.004988080 -0.003402643 0.006571412 0.001954735 0.005946772 -0.001879050 0.001452090 0.005064822 -0.012844917 -0.021601612 0.001204341 0.001717056 -0.016733072 -0.005593406 -0.003856103 0.004671917 0.002446286 -0.000669727 -0.016093387 0.000007486 0.008298119 0.001367728 0.008054593 -0.005814789 0.001522062 -0.000801473 -0.003601045 -0.016997899 -0.000893573 -0.004338531 0.005517509 0.006537280 -0.006824387 -0.000594620 -0.003747700 0.002991576 0.005191965 -0.008477743 -0.003816202 -0.000789846 -0.000448854 0.001542537 -0.007578212 -0.006639369 0.004168293 0.001326287 0.003995315 0.005868524 0.001545113 0.001908259 -0.000476700 -0.007434840 0.006739611 0.004082013 0.001454752 0.003357729 -0.006145386 0.001778167 0.012299658 -0.003768601 -0.007213489 -0.012805422 -0.008801679 0.013043387 -0.009638521 0.017117998 -0.001824875 0.030710354 0.009036122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.954927325586 -554.955103870315 -0.000176544729 -554.955104798379 -0.000000928065 -554.955217505151 -0.000112706771 -554.955217256267 0.000000248884 -554.955217808578 -0.000000552311 -554.955217793642 0.000000014936 -554.955217836602 -0.000000042960 -554.955217837756 -0.000000001154 -554.955217837766 -0.000000000010 -554.955217837777 -0.000000000011 -554.955217838 11 5.521558168508e+02 -2.776619126680e+03 9.276653564304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 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 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 -18.733340 -14.052370 -14.022009 -13.988428 -9.999434 -9.933567 -9.916319 -9.915934 -9.886842 -9.886418 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13253 0.85918 0.97620 0.84583 1.30048 1.03711 1.03771 0.44821 0.38278 0.21380 1.15935 0.83094 0.82508 0.76070 0.89033 0.89367 1.23798 0.03828 0.03755 0.42240 1.15922 0.83117 0.83008 0.69706 0.90028 1.19267 0.98430 0.12921 0.49025 0.16768 1.15943 0.83104 0.85144 0.77012 0.90504 0.98009 1.14352 0.25354 0.20356 0.40512 1.17436 0.81419 0.73313 0.62763 0.93001 0.79419 0.89718 0.17735 0.00944 0.16085 1.17436 0.81420 0.73329 0.62647 0.81111 0.91137 0.90117 0.06493 0.12176 0.16023 1.17430 0.81416 0.73062 0.65882 0.84327 0.90378 0.90317 0.08380 0.17296 0.16428 1.17430 0.81426 0.72726 0.60124 0.90730 0.84895 0.89855 0.17973 0.04449 0.16837 1.17430 0.81426 0.72724 0.59870 0.86795 0.88932 0.89723 0.09232 0.13391 0.16587 1.17426 0.81439 0.72408 0.68498 0.91562 0.87317 0.91213 0.22497 0.14754 0.21347 1.17426 0.81439 0.72403 0.68500 0.87490 0.91187 0.91417 0.15091 0.21796 0.21764 1.17459 0.81401 0.79286 0.24543 0.88074 0.72676 0.85652 0.10196 0.18008 0.03625 0.51199 0.31129 0.51723 0.27666 0.51251 0.31341 0.51706 0.28319 0.51114 0.25481 0.51116 0.31243 0.51144 0.25834 0.51582 0.29267 0.51177 0.26287 0.51589 0.29121 0.51062 0.28396 0.51068 0.28062 0.51093 0.26778 0.51062 0.28378 0.51075 0.28114 0.51089 0.26678 0.49300 0.18995 0.49721 0.19878 0.49688 0.19694 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 O N N N 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 H -0.233845 -0.096284 -0.381925 -0.502897 -0.318342 -0.318891 -0.449146 -0.364449 -0.361097 -0.684609 -0.685122 0.190814 0.176713 0.206108 0.174077 0.199753 0.234044 0.176412 0.230218 0.191508 0.225366 0.192903 0.205420 0.208705 0.221283 0.205600 0.208118 0.222337 0.317048 0.304006 0.306175 0.00000 2.42710723e-01 4.36520182e-02 -1.13744530e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6169 0.1110 -2.8911 2.9583 -73.3032 -72.4411 -78.7878 0.3161 0.7081 3.0739 1.5408 2.4029 -3.9438 0.3161 0.7081 3.0739 -23.6137 3.9218 14.3270 -12.1747 -0.1004 30.2594 -1.9513 5.7643 10.8385 -5.5626 -2536.4443 -1522.7625 -284.2195 124.2696 -168.4405 77.5135 31.7215 -7.3751 33.9508 -638.0587 -485.4571 -301.6664 11.5972 -6.6386 18.8690 0 -554.9552178 4.2E-9 1.096E-5 1.145566,1.7865288,-2.9320948,0.235026,0.5264734,2.2853998 C01 [X(C8H19N3O1)] 0.2427107 0.043652 -1.1374453 @ -0.000000257 0.000010701 -0.000036813 0.000004351 -0.000020785 -0.000015002 -0.000032495 -0.000035785 -0.000007825 0.000029896 0.000012983 -0.000008203 -0.000001323 0.000004317 0.000012241 0.000004120 -0.000004835 -0.000003599 -0.000002655 0.000016198 0.000009415 -0.000007775 -0.000001674 0.000007592 0.000010579 0.000005110 0.000010179 0.000005021 0.000007135 -0.000009353 -0.000007894 -0.000005479 0.000001618 0.000003180 0.000015029 0.000047682 0.000002430 -0.000003651 0.000004373 -0.000005527 0.000003258 -0.000018868 0.000001649 -0.000000885 0.000003586 -0.000000625 -0.000004150 0.000008437 -0.000001613 -0.000001476 -0.000001012 0.000000336 -0.000000619 0.000005563 0.000004983 0.000000099 -0.000005024 -0.000000110 0.000001341 -0.000009036 -0.000006364 -0.000000936 0.000004200 0.000001589 -0.000000945 -0.000000690 0.000005367 -0.000001234 0.000000867 0.000003375 -0.000003572 -0.000007963 -0.000002195 -0.000000348 -0.000002941 -0.000000583 -0.000003068 0.000011036 -0.000004820 -0.000000941 0.000005321 -0.000002876 0.000002713 0.000009980 0.000008362 0.000011853 -0.000001852 -0.000003576 0.000005062 -0.000016232 -0.000004551 -0.000005416 0.000002325 154.1051 AuxInfo=1/0/N:10,11,8,9,5,6,7,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:31O1NNNCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s8;s9;s1s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000017542 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.1051 0 1 AuxInfo=1/0/N:10,11,8,9,5,6,7,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:31O1NNNCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s8;s9;s1s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19708.inp" -scrdir="/scratch/" chk=000017542-Freq.chk nprocshared=8 mem=21GB #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 000017542 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 16 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 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 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 (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| 0.000371 0.000071 0.168936 0.030885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.258127e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.8427263610 158 364 158 48 48 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 31 31 31 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 0 154.1051 AuxInfo=1/0/N:10,11,8,9,5,6,7,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:31O1NNNCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s8;s9;s1s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.062726 0.000000 2.321356 3.550767 0.000000 2.832460 4.813804 1.421280 0.000000 3.691075 1.483786 3.741887 4.875204 0.000000 4.327791 1.483977 4.844115 6.174679 2.496668 0.000000 2.485533 1.471149 2.461557 3.815570 2.471563 2.461274 0.000000 4.440487 2.524539 4.983209 5.925336 1.543972 3.192002 3.795045 0.000000 4.557164 2.529153 5.577969 6.823096 3.809010 1.544150 3.182542 4.261521 0.000000 5.523411 3.889368 5.706335 6.477780 2.560543 4.570978 4.989444 1.544057 5.756999 0.000000 6.089049 3.892487 6.990779 8.282180 5.008981 2.560718 4.545264 5.340915 1.544173 6.742205 0.000000 1.263161 2.510639 1.395132 2.474543 3.086742 3.810557 1.541050 4.212497 4.353709 5.239200 5.832390 0.000000 4.620123 2.166417 4.218278 5.417257 1.121739 2.715931 2.957247 2.191351 4.222746 2.771620 5.190828 3.807522 0.000000 3.238865 2.106843 2.973331 3.951111 1.107267 3.412003 2.526394 2.158562 4.616862 2.780739 5.932370 2.600466 1.785650 0.000000 4.925230 2.164789 4.989506 6.392644 3.002513 1.121787 2.656136 3.957861 2.188806 5.162258 2.765489 4.173788 2.837890 3.842872 0.000000 5.055785 2.104892 5.604302 6.895714 2.536612 1.105541 3.375619 2.757955 2.162540 4.031015 2.787437 4.608604 2.627125 3.613738 1.781115 0.000000 2.785956 2.102447 3.127701 4.389273 3.408437 2.565380 1.105174 4.596889 2.761375 5.917173 4.050543 2.132785 3.869206 3.595307 2.691358 3.636253 0.000000 3.368047 2.168529 2.490440 3.908368 2.756012 2.899388 1.124967 4.262257 3.859182 5.246767 5.016644 2.190662 2.826583 2.746609 2.667832 3.749353 1.788352 0.000000 3.933352 2.738074 4.927122 5.714720 2.158449 3.576459 3.907144 1.105601 4.326727 2.193314 5.539530 4.022781 3.090947 2.473230 4.507605 3.307501 4.620480 4.602433 0.000000 5.125815 2.780419 5.802310 6.847224 2.187635 2.900710 4.217432 1.107713 3.857497 2.178745 4.689610 4.907350 2.573480 3.083952 3.697968 2.144299 4.843748 4.691455 1.774192 0.000000 4.386020 2.750119 5.799063 6.920119 3.910123 2.162081 3.592415 4.022374 1.105543 5.549092 2.193973 4.468625 4.540708 4.672823 3.091628 2.483107 3.284484 4.461813 3.845536 3.610196 0.000000 4.161075 2.784081 5.175263 6.377813 4.235186 2.189213 2.900413 4.926631 1.107928 6.431635 2.178135 3.969867 4.696848 4.849142 2.574514 3.087267 2.139507 3.604065 4.896827 4.715007 1.770199 0.000000 6.211835 4.217213 6.080969 6.948732 2.832839 4.697835 5.278683 2.202715 6.031470 1.106852 6.862064 5.731713 2.583019 3.167157 5.078861 4.080915 6.217294 5.325324 3.118588 2.550183 5.996347 6.744911 0.000000 5.282191 4.207228 5.271394 5.850358 2.826713 5.161125 5.055916 2.200398 6.357912 1.106609 7.485242 5.012586 3.119746 2.591973 5.718189 4.810158 6.066681 5.272521 2.556497 3.107008 6.151896 6.891402 1.787023 0.000000 6.238910 4.713790 6.665751 7.361669 3.523921 5.274710 5.909897 2.198693 6.308626 1.104935 7.207616 6.117000 3.795423 3.788454 5.960060 4.604889 6.773761 6.262661 2.545001 2.519464 5.954541 7.065470 1.786553 1.785236 0.000000 6.510003 4.214301 7.083410 8.432151 5.304594 2.830015 4.652835 5.860725 2.202378 7.190684 1.106906 6.065384 5.291574 6.206813 2.573043 3.168449 4.119417 4.892292 6.200708 5.259115 3.118754 2.551313 7.170801 7.907439 7.758746 0.000000 6.671408 4.213753 7.576558 8.873824 5.074676 2.829411 5.135976 5.143714 2.201091 6.435624 1.106668 6.424065 5.183571 6.096567 3.116193 2.602710 4.832682 5.582430 5.423573 4.312529 2.558809 3.107010 6.497083 7.295929 6.780477 1.786501 0.000000 6.522736 4.718370 7.639595 8.865509 5.925950 3.524260 5.259455 6.191538 2.199054 7.636929 1.104871 6.420826 6.209586 6.796153 3.788666 3.796749 4.609952 5.823419 6.245528 5.545888 2.545762 2.516518 7.839356 8.364295 8.038629 1.786540 1.785497 0.000000 3.240081 3.724110 1.021334 2.077753 3.790074 4.880680 2.608013 5.180911 5.784234 5.798041 7.086330 2.115809 3.989972 3.083289 4.811541 5.622712 3.324883 2.175546 5.335560 5.957624 6.164641 5.421604 5.988076 5.392113 6.833225 7.035690 7.651631 7.819976 0.000000 2.871331 5.272257 2.023244 1.030636 5.568386 6.564668 4.163643 6.603080 7.003491 7.290958 8.456203 2.776046 6.177004 4.733625 6.799347 7.374037 4.501188 4.366282 6.292588 7.467987 7.077609 6.422836 7.814223 6.714136 8.139549 8.618342 9.138460 8.928858 2.746213 0.000000 2.803756 4.902740 2.021237 1.030562 4.780848 6.348180 4.169687 5.602886 7.017959 6.035295 8.523805 2.744593 5.431262 3.780970 6.709730 6.951708 4.844012 4.412491 5.281828 6.594440 6.970818 6.685676 6.615084 5.316603 6.830367 8.784893 9.027148 9.111447 2.757841 1.686524 0.000000 C8H19N3O 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 0 154.1051 AuxInfo=1/0/N:10,11,8,9,5,6,7,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:31O1NNNCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s8;s9;s1s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8949838 0.5084032 0.3583419 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= 6105 NPrTT= 30199 LenC2= 5690 LenP2D= 18784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.77D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -554.621813013579 -554.716306111111 -0.094493097532 -554.789273454523 -0.072967343413 -554.315335123990 0.473938330533 -554.921544937961 -0.606209813971 -554.952469951329 -0.030925013369 -554.954988130359 -0.002518179030 -554.955088954310 -0.000100823951 -554.955094076917 -0.000005122607 -554.955155959290 -0.000061882373 -554.955155891771 0.000000067520 -554.955156062203 -0.000000170433 -554.955156084431 -0.000000022228 -554.955156100681 -0.000000016250 -554.955156100926 -0.000000000245 -554.955156100938 -0.000000000012 -554.955156100937 0.000000000001 -554.955156101 17 5.521561057614e+02 -2.776619608920e+03 9.276656206962e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001385. IVT= 95984 IEndB= 95984 NGot= 2818572288 MDV= 2739580664 LenX= 2739580664 LenY= 2739555259 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914411. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.50D-15 1.04D-09 XBig12= 1.18D+02 5.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.50D-15 1.04D-09 XBig12= 4.11D+01 1.59D+00. 93 vectors produced by pass 2 Test12= 5.50D-15 1.04D-09 XBig12= 1.32D-01 4.86D-02. 93 vectors produced by pass 3 Test12= 5.50D-15 1.04D-09 XBig12= 5.44D-05 6.53D-04. 40 vectors produced by pass 4 Test12= 5.50D-15 1.04D-09 XBig12= 1.90D-09 4.71D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.04D-09 XBig12= 5.81D-14 3.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 415 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.851 -3.233 110.779 1.116 0.240 98.289 183.976 -1.555 156.301 7.062 -1.715 187.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT956.300S 2017-04-22T17:48:37.000+02:00 -18.73333 -14.05236 -14.02201 -13.98841 -9.99942 -9.93356 -9.91632 -9.91593 -9.88684 -9.88642 -9.88180 -9.88149 -0.95489 -0.89098 -0.83913 -0.74211 -0.70595 -0.69284 -0.64435 -0.61705 -0.56853 -0.54331 -0.52580 -0.50772 -0.47468 -0.46407 -0.44218 -0.43136 -0.41800 -0.40060 -0.39396 -0.36983 -0.36027 -0.35011 -0.34684 -0.33927 -0.33080 -0.32641 -0.31023 -0.30261 -0.29376 -0.28778 -0.28086 -0.27508 -0.22728 -0.21863 -0.20246 -0.15946 -0.02878 0.04687 0.05904 0.08470 0.08673 0.08997 0.10722 0.11417 0.11915 0.12635 0.13285 0.13819 0.13998 0.14372 0.15429 0.16356 0.16644 0.17153 0.17833 0.18154 0.18705 0.19095 0.19751 0.20108 0.20887 0.21974 0.22405 0.23107 0.24326 0.25043 0.27328 0.27922 0.28457 0.29029 0.29410 0.31575 0.32665 0.33239 0.34310 0.35454 0.36598 0.36844 0.38330 0.40122 0.40721 0.41474 0.42189 0.42898 0.45382 0.46516 0.46918 0.48327 0.49188 0.50450 0.52970 0.53699 0.55440 0.56332 0.59208 0.63709 0.67011 0.70908 0.77010 0.79433 0.81350 0.83041 0.85522 0.86822 0.88396 0.91693 0.92452 0.93097 0.93637 0.94736 0.95734 0.98031 0.99989 1.03012 1.04929 1.05375 1.05677 1.07595 1.08784 1.09919 1.10620 1.12113 1.12752 1.19006 1.20511 1.22320 1.22863 1.26863 1.33184 1.41491 1.43405 1.44897 1.54747 1.69964 22.44210 22.50643 22.53760 22.59838 22.62514 22.63076 22.66222 22.67179 31.39133 31.46030 31.55198 41.55760 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 O N N N 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 H -0.233883 -0.096200 -0.381910 -0.502896 -0.318650 -0.318770 -0.449264 -0.364224 -0.361151 -0.684670 -0.684981 0.190905 0.176761 0.206154 0.174067 0.199716 0.234055 0.176424 0.230186 0.191465 0.225351 0.192920 0.205429 0.208721 0.221283 0.205565 0.208086 0.222312 0.317036 0.304002 0.306163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N C C C C C C C C -0.233883 -0.096200 -0.064875 0.107268 0.064264 0.055012 -0.038785 0.057428 0.057120 -0.049237 -0.049018 0.190905 0.00000 2.01524906e-01 1.16380802e-01 -1.14028220e+00 1.31851424e+02 -3.23343053e+00 1.10778968e+02 1.11553560e+00 2.40080840e-01 9.82886752e+01 -16.0083 -12.6996 -8.6552 -3.5063 -0.0006 -0.0005 0.0002 34.3591 48.8634 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 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 -10.1383 34.2921 48.5682 51.8640 56.1461 64.2994 106.3972 149.5074 168.6197 198.9183 215.6344 221.7856 233.3581 257.4135 288.2461 311.0605 357.8545 387.7847 461.8576 486.1394 556.8518 625.2051 741.9454 743.2552 752.1288 781.7128 820.4962 869.0670 871.5498 897.3410 914.5341 941.7304 958.0277 1042.3634 1047.8933 1075.0615 1088.0295 1109.1051 1116.0002 1132.6198 1166.2054 1197.9080 1230.4553 1248.2379 1255.5559 1275.9274 1286.4298 1286.8662 1293.3206 1309.4378 1317.4272 1362.0536 1368.7588 1378.2619 1389.6763 1390.2235 1430.0600 1450.4365 1465.9914 1466.4081 1474.3702 1475.8624 1477.8846 1479.0354 1486.2196 1488.0299 1630.6393 1680.4462 2791.3000 2832.5062 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