Gaussian 09 GINC-KIMIK2026 CBGUSER 000185149 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:12,9,7,10,5,6,11,3,8,4,2,1/CRV:4.3,7.3,9.3,12.1/rA:27O1NCCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s7;s8s9;s1s8;s11;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11224.inp" -scrdir="/scratch/" chk=000185149.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185149 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 12 12 12 11 3 4 19 5 7 13 6 8 14 6 15 16 17 18 9 20 21 10 11 10 22 23 24 12 25 26 27 1.2128 1.502 1.5024 1.0255 1.5544 1.5421 1.1156 1.5589 1.5115 1.1161 1.5399 1.1013 1.1016 1.1007 1.1026 1.535 1.1113 1.1065 1.3415 1.4998 1.4979 1.1106 1.1132 1.097 1.5027 1.0993 1.0997 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 9 9 20 4 4 10 7 7 7 10 10 22 8 8 9 1 1 8 11 11 11 25 25 26 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 19 19 5 7 13 7 13 13 6 8 14 8 14 14 6 15 16 15 16 16 5 17 18 17 18 18 9 20 21 20 21 21 10 11 11 10 22 23 22 23 23 9 24 24 8 12 12 25 26 27 26 27 27 105.1563 109.9836 109.847 105.8052 108.7774 109.6213 113.3824 110.7677 108.4132 106.5473 108.2802 109.7095 112.0747 109.8995 110.2325 105.5228 111.7281 110.6622 111.7255 111.1221 106.177 105.8512 110.7533 111.1185 111.3931 111.627 106.1882 115.2241 108.0801 108.908 108.8828 108.9661 106.4232 125.5608 116.1323 118.2698 114.9344 108.3331 109.921 109.5301 108.4146 105.2716 126.7637 119.3867 113.8339 121.893 121.785 116.3087 112.4515 110.7496 111.1975 107.9791 107.8051 106.3994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 19 19 19 3 3 3 19 19 19 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 6 6 14 14 3 3 3 15 15 15 16 16 16 3 3 3 20 20 20 21 21 21 4 4 11 11 4 4 10 10 7 7 22 22 23 23 1 1 1 8 8 8 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 5 7 13 5 7 13 6 8 14 6 8 14 6 15 16 6 15 16 6 15 16 9 20 21 9 20 21 9 20 21 5 17 18 5 17 18 5 17 18 10 11 10 11 10 11 4 17 18 4 17 18 4 17 18 10 22 23 10 22 23 10 22 23 9 24 9 24 1 12 1 12 8 24 8 24 8 24 25 26 27 25 26 27 33.8907 -88.2424 153.3724 -84.3243 153.5426 35.1574 -30.3868 90.346 -149.3084 87.9203 -151.3468 -31.0012 -24.1923 -145.8098 96.1028 94.9424 -26.6751 -144.7625 -142.9165 95.466 -22.6214 74.5023 -47.5111 -162.738 -42.9119 -164.9253 79.8477 -166.3538 71.6328 -43.5942 15.057 -105.8126 136.4149 -103.2107 135.9196 18.1472 133.8544 12.9847 -104.7877 -58.9261 118.8094 58.3086 -123.9559 -178.9449 -1.2094 5.5063 125.9601 -115.523 127.1254 -112.4208 6.0961 -114.4866 5.9673 124.4842 -65.0266 172.1241 57.5906 56.554 -66.2953 179.1712 172.2447 49.3954 -65.1381 -1.5225 -179.9867 -179.2142 2.3216 130.7073 -50.5973 -51.3843 127.3112 49.2741 -132.1889 171.4796 -9.9833 -74.1488 104.3882 154.2531 33.3423 -84.741 -24.4438 -145.3547 96.562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5074 LenP2D= 17991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.33D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00251 0.00559 0.00961 0.01091 0.01224 0.01363 0.01703 0.02112 0.02262 0.02947 0.03500 0.03769 0.04033 0.04149 0.04719 0.04907 0.04998 0.05064 0.05127 0.05633 0.05642 0.06047 0.06550 0.06984 0.07035 0.07110 0.07135 0.07531 0.08271 0.08760 0.08903 0.09296 0.09977 0.10104 0.12674 0.15116 0.15551 0.16011 0.16068 0.16268 0.17388 0.17795 0.21634 0.23895 0.24669 0.25057 0.25933 0.27248 0.27662 0.27868 0.29686 0.30047 0.30449 0.31022 0.31810 0.32036 0.32149 0.32295 0.32370 0.32529 0.32602 0.33053 0.33428 0.33488 0.33565 0.33598 0.33683 0.33767 0.33942 0.34017 0.39081 0.43628 0.54144 0.88875 RFO step: Lambda=-1.54432419D-07. 1 2 3 0.00158637 0.00000210 0.00000000 0.00000151 0.00000059 0.00000059 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 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.39844 2.82630 2.83368 1.95036 2.95865 2.92832 2.09021 2.99836 2.89209 2.08184 2.94998 2.08936 2.08927 2.08720 2.08513 2.93670 2.08897 2.09557 2.58931 2.85378 2.86218 2.09017 2.10295 2.07879 2.88819 2.09002 2.08005 2.09228 1.84569 1.92632 1.92283 1.83082 1.93716 1.89318 1.98041 1.94404 1.87721 1.84969 1.93917 1.88589 1.96164 1.91657 1.90883 1.82684 1.96218 1.90984 1.95940 1.93006 1.87581 1.83482 1.92664 1.93785 1.93943 1.95377 1.87242 2.03446 1.87849 1.88825 1.90223 1.87772 1.87724 2.13995 2.10697 2.03611 2.03934 1.88400 1.89967 1.89605 1.89577 1.83877 2.22341 2.01611 2.04359 2.12288 2.08352 2.07673 1.94222 1.89726 1.94155 1.91029 1.87491 1.89699 0.66420 -1.48117 2.74329 -1.41510 2.72271 0.66399 -0.54337 1.59230 -2.59683 1.53824 -2.60928 -0.51522 -0.51688 -2.64833 1.55194 1.60033 -0.53112 -2.61403 -2.56148 1.59025 -0.49266 1.22335 -0.91864 -2.94236 -0.83312 -2.97511 1.28436 -2.99144 1.14976 -0.87396 0.20949 -1.88340 2.32556 -1.91180 2.27850 0.20427 2.24236 0.14947 -1.92476 -1.05135 2.07101 1.01804 -2.14278 -3.13173 -0.00936 0.18356 2.26794 -1.92205 2.31683 -1.88198 0.21121 -1.87150 0.21288 2.30607 -1.06383 3.07767 1.09033 1.06577 -1.07592 -3.06326 3.09633 0.95465 -1.03269 -0.00741 -3.13541 -3.13051 0.02468 3.00869 -0.14510 -0.15102 2.97837 0.81196 -2.34342 2.94740 -0.20798 -1.34421 1.78361 2.18905 0.08402 -2.00413 -0.94063 -3.04566 1.14938 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00005 0.00002 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00008 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00009 0.00008 0.00004 -0.00001 -0.00004 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00003 -0.00008 0.00004 0.00010 0.00006 0.00001 -0.00010 -0.00011 0.00005 0.00015 -0.00002 -0.00004 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00012 0.00001 0.00003 -0.00021 -0.00006 -0.00010 -0.00003 0.00014 0.00010 -0.00007 -0.00018 0.00002 0.00001 0.00003 -0.00011 0.00010 0.00024 -0.00004 -0.00022 -0.00004 -0.00015 0.00023 -0.00003 -0.00001 0.00000 0.00001 -0.00021 0.00024 -0.00026 0.00008 0.00013 -0.00012 0.00010 -0.00013 0.00009 0.00004 0.00004 0.00020 -0.00024 0.00005 -0.00012 0.00012 -0.00005 0.00000 -0.00003 0.00010 -0.00013 0.00004 0.00009 0.00007 -0.00014 0.00007 -0.00012 -0.00016 0.00004 -0.00026 0.00036 0.00013 -0.00012 -0.00004 -0.00006 0.00001 0.00009 0.00007 -0.00038 -0.00013 -0.00040 -0.00055 -0.00030 -0.00057 0.00058 0.00073 0.00066 0.00069 0.00083 0.00077 0.00058 0.00073 0.00066 0.00020 0.00009 0.00006 0.00008 -0.00003 -0.00006 0.00017 0.00006 0.00003 0.00073 0.00114 0.00097 0.00071 0.00112 0.00094 0.00085 0.00126 0.00108 -0.00016 0.00035 -0.00004 0.00048 -0.00008 0.00043 -0.00080 -0.00117 -0.00113 -0.00102 -0.00139 -0.00135 -0.00105 -0.00142 -0.00138 -0.00023 -0.00025 -0.00040 -0.00012 -0.00013 -0.00028 -0.00001 -0.00002 -0.00017 0.00011 -0.00007 -0.00038 -0.00056 0.00088 0.00020 0.00137 0.00068 0.00014 0.00032 0.00022 0.00039 0.00032 0.00050 -0.00151 -0.00102 -0.00111 -0.00084 -0.00035 -0.00045 0.00002 0.00008 0.00006 0.00003 -0.00005 0.00001 0.00003 -0.00011 -0.00001 -0.00004 0.00023 -0.00004 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00028 -0.00014 0.00002 0.00000 -0.00002 0.00009 -0.00009 0.00001 0.00001 0.00012 -0.00006 0.00014 0.00007 -0.00002 0.00019 -0.00029 0.00012 -0.00005 -0.00016 0.00008 -0.00004 0.00016 -0.00016 0.00011 0.00006 -0.00023 0.00013 0.00003 0.00004 -0.00002 0.00011 -0.00005 0.00004 -0.00004 -0.00004 -0.00002 0.00011 0.00002 -0.00003 -0.00020 0.00017 -0.00009 0.00015 0.00002 -0.00018 -0.00006 -0.00016 0.00006 0.00017 0.00012 -0.00014 0.00001 -0.00010 0.00008 -0.00010 -0.00038 0.00049 0.00028 -0.00018 -0.00007 -0.00019 0.00018 -0.00002 -0.00025 0.00006 0.00002 -0.00046 -0.00015 -0.00019 -0.00039 -0.00025 -0.00010 -0.00031 -0.00017 -0.00002 0.00088 0.00094 0.00102 0.00074 0.00080 0.00088 0.00055 0.00061 0.00069 -0.00012 0.00005 0.00016 -0.00001 0.00016 0.00027 0.00007 0.00023 0.00034 0.00089 0.00090 0.00093 0.00081 0.00082 0.00085 0.00068 0.00069 0.00072 0.00064 -0.00033 0.00059 -0.00038 0.00057 -0.00040 -0.00105 -0.00106 -0.00114 -0.00128 -0.00129 -0.00137 -0.00125 -0.00126 -0.00134 0.00003 -0.00002 0.00020 -0.00002 -0.00007 0.00014 -0.00014 -0.00019 0.00003 -0.00073 -0.00022 0.00020 0.00070 0.00238 0.00293 0.00148 0.00202 0.00037 -0.00014 0.00025 -0.00026 0.00024 -0.00027 -0.00074 -0.00056 -0.00038 -0.00128 -0.00110 -0.00091 -0.00002 0.00005 -0.00002 0.00007 0.00005 0.00007 0.00004 -0.00022 -0.00012 0.00001 0.00039 -0.00006 -0.00009 0.00000 -0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00023 -0.00014 0.00000 -0.00003 -0.00003 0.00021 -0.00008 0.00004 -0.00020 0.00006 -0.00015 0.00011 0.00021 0.00008 0.00011 -0.00048 0.00014 -0.00005 -0.00013 -0.00004 0.00007 0.00040 -0.00020 -0.00011 0.00002 -0.00037 0.00036 -0.00001 0.00003 -0.00002 0.00012 -0.00026 0.00027 -0.00030 0.00004 0.00011 -0.00002 0.00012 -0.00016 -0.00010 0.00021 -0.00005 0.00034 -0.00022 -0.00013 -0.00018 -0.00004 0.00001 0.00016 0.00009 -0.00004 -0.00012 -0.00006 0.00018 -0.00004 -0.00052 0.00056 0.00015 -0.00033 -0.00003 -0.00045 0.00054 0.00011 -0.00037 0.00003 -0.00003 -0.00045 -0.00006 -0.00012 -0.00077 -0.00038 -0.00049 -0.00086 -0.00047 -0.00059 0.00146 0.00167 0.00169 0.00143 0.00164 0.00165 0.00113 0.00134 0.00136 0.00008 0.00014 0.00022 0.00007 0.00012 0.00021 0.00024 0.00029 0.00037 0.00163 0.00204 0.00190 0.00152 0.00194 0.00179 0.00153 0.00195 0.00180 0.00047 0.00002 0.00055 0.00010 0.00049 0.00003 -0.00184 -0.00224 -0.00227 -0.00229 -0.00268 -0.00272 -0.00230 -0.00269 -0.00272 -0.00020 -0.00026 -0.00020 -0.00014 -0.00020 -0.00014 -0.00014 -0.00020 -0.00014 -0.00062 -0.00029 -0.00018 0.00015 0.00327 0.00313 0.00285 0.00271 0.00052 0.00018 0.00047 0.00013 0.00056 0.00022 -0.00226 -0.00158 -0.00149 -0.00212 -0.00145 -0.00136 2.39843 2.82635 2.83366 1.95043 2.95870 2.92839 2.09025 2.99814 2.89197 2.08185 2.95037 2.08930 2.08918 2.08720 2.08509 2.93666 2.08895 2.09559 2.58931 2.85355 2.86205 2.09017 2.10293 2.07876 2.88840 2.08994 2.08009 2.09208 1.84574 1.92616 1.92294 1.83103 1.93724 1.89330 1.97993 1.94418 1.87716 1.84955 1.93913 1.88596 1.96204 1.91637 1.90872 1.82686 1.96181 1.91020 1.95940 1.93009 1.87579 1.83494 1.92638 1.93812 1.93913 1.95381 1.87253 2.03444 1.87860 1.88809 1.90213 1.87793 1.87719 2.14030 2.10675 2.03598 2.03917 1.88396 1.89967 1.89621 1.89586 1.83873 2.22329 2.01605 2.04376 2.12284 2.08300 2.07729 1.94237 1.89694 1.94152 1.90984 1.87545 1.89709 0.66383 -1.48115 2.74326 -1.41556 2.72265 0.66387 -0.54413 1.59192 -2.59733 1.53739 -2.60975 -0.51581 -0.51542 -2.64667 1.55363 1.60176 -0.52949 -2.61237 -2.56035 1.59158 -0.49130 1.22344 -0.91850 -2.94214 -0.83305 -2.97499 1.28456 -2.99120 1.15005 -0.87359 0.21112 -1.88135 2.32746 -1.91028 2.28044 0.20606 2.24389 0.15142 -1.92295 -1.05088 2.07104 1.01859 -2.14268 -3.13124 -0.00933 0.18172 2.26570 -1.92433 2.31454 -1.88466 0.20849 -1.87380 0.21019 2.30334 -1.06403 3.07741 1.09013 1.06562 -1.07612 -3.06340 3.09619 0.95444 -1.03284 -0.00803 -3.13569 -3.13069 0.02483 3.01196 -0.14197 -0.14817 2.98108 0.81247 -2.34324 2.94787 -0.20784 -1.34364 1.78383 2.18679 0.08244 -2.00562 -0.94275 -3.04711 1.14802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000019 0.008778 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.463574e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 12 12 12 11 3 4 19 5 7 13 6 8 14 6 15 16 17 18 9 20 21 10 11 10 22 23 24 12 25 26 27 1.2692 1.4956 1.4995 1.0321 1.5656 1.5496 1.1061 1.5867 1.5304 1.1017 1.5611 1.1056 1.1056 1.1045 1.1034 1.554 1.1054 1.1089 1.3702 1.5102 1.5146 1.1061 1.1128 1.1 1.5284 1.106 1.1007 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 9 9 20 4 4 10 7 7 7 10 10 22 8 8 9 1 1 8 11 11 11 25 25 26 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 19 19 5 7 13 7 13 13 6 8 14 8 14 14 6 15 16 15 16 16 5 17 18 17 18 18 9 20 21 20 21 21 10 11 11 10 22 23 22 23 23 9 24 24 8 12 12 25 26 27 26 27 27 105.7502 110.3699 110.1701 104.8984 110.9913 108.4714 113.4691 111.3852 107.5559 105.9792 111.1061 108.0538 112.3936 109.8116 109.3679 104.6705 112.4246 109.4258 112.2655 110.5842 107.4761 105.1275 110.3882 111.0304 111.1209 111.9425 107.2819 116.566 107.6293 108.189 108.9899 107.5856 107.5578 122.6103 120.7206 116.6605 116.8456 107.9454 108.8429 108.6354 108.6194 105.3537 127.3921 115.5147 117.0889 121.6318 119.3767 118.9878 111.2807 108.7053 111.2424 109.4514 107.4244 108.6893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 19 19 19 3 3 3 19 19 19 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 6 6 14 14 3 3 3 15 15 15 16 16 16 3 3 3 20 20 20 21 21 21 4 4 11 11 4 4 10 10 7 7 22 22 23 23 1 1 1 8 8 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 5 7 13 5 7 13 6 8 14 6 8 14 6 15 16 6 15 16 6 15 16 9 20 21 9 20 21 9 20 21 5 17 18 5 17 18 5 17 18 10 11 10 11 10 11 4 17 18 4 17 18 4 17 18 10 22 23 10 22 23 10 22 23 9 24 9 24 1 12 1 12 8 24 8 24 8 24 25 26 27 25 26 38.0561 -84.8649 157.1791 -81.0793 155.9997 38.0437 -31.1326 91.2319 -148.7876 88.1349 -149.5006 -29.5201 -29.615 -151.7384 88.9199 91.6923 -30.431 -149.7728 -146.7622 91.1144 -28.2273 70.0928 -52.6342 -168.5848 -47.7342 -170.4612 73.5882 -171.3967 65.8762 -50.0744 12.0029 -107.9106 133.2446 -109.5381 130.5484 11.7037 128.4777 8.5643 -110.2805 -60.2381 118.6603 58.3295 -122.7721 -179.4347 -0.5363 10.5172 129.9433 -110.1256 132.7445 -107.8294 12.1016 -107.2292 12.1969 132.128 -60.953 176.3377 62.4715 61.0638 -61.6455 -175.5117 177.4066 54.6972 -59.169 -0.4244 -179.6455 -179.3647 1.4142 172.3855 -8.3134 -8.6529 170.6483 46.5217 -134.2679 168.8735 -11.9161 -77.0174 102.1931 125.4233 4.814 -114.8283 -53.8939 -174.5032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:12,9,7,10,5,6,11,3,8,4,2,1/CRV:4.3,7.3,9.3,12.1/rA:27O1NCCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s7;s8s9;s1s8;s11;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.682503 0.000000 5.503862 1.502016 0.000000 3.549631 1.502428 2.386078 0.000000 5.587297 2.438030 1.554391 2.472465 0.000000 4.400647 2.453911 2.463478 1.558928 1.539935 0.000000 5.363034 2.474937 1.542103 3.134122 2.587820 3.348989 0.000000 2.375360 2.442669 3.130529 1.511524 3.405170 2.546777 3.135477 0.000000 4.401919 3.174351 2.598467 3.117417 2.995946 3.224973 1.535040 2.539476 0.000000 2.939984 3.041874 3.188191 2.538286 3.573203 3.146735 2.557133 1.341517 1.497939 0.000000 1.212834 3.561854 4.538202 2.555572 4.798752 3.698553 4.551224 1.499772 3.879129 2.440250 0.000000 2.376752 3.714748 5.018547 3.058238 5.505232 4.473545 5.240975 2.550500 4.937453 3.603645 1.502678 0.000000 6.553533 2.150776 1.115554 3.328937 2.211397 3.367230 2.170095 4.182713 3.521498 4.234434 5.532719 5.837069 0.000000 3.573007 2.152660 3.314429 1.116079 3.319166 2.204610 4.199069 2.167291 4.202011 3.426793 2.575631 2.663645 4.103001 0.000000 5.935002 3.347198 2.212767 3.283365 1.101265 2.199927 2.662364 3.870707 2.801837 3.697870 5.306721 6.217098 2.810036 4.216596 0.000000 6.494860 3.000146 2.199594 3.188250 1.101645 2.192643 3.460936 4.353887 4.067968 4.649917 5.666459 6.220497 2.373806 3.799094 1.761368 0.000000 4.936292 3.096923 3.263976 2.204053 2.195335 1.100700 4.363091 3.380557 4.324743 4.168441 4.271598 4.868372 3.974805 2.340754 2.900845 2.340856 0.000000 4.053987 3.310875 3.193262 2.210099 2.199695 1.102584 3.668223 2.579464 3.074334 2.939532 3.638431 4.713193 4.184199 2.857868 2.356469 2.964841 1.761796 0.000000 5.369047 1.025451 2.088148 2.086859 2.839005 2.885118 3.331200 3.289999 4.168142 4.040573 4.212300 4.083943 2.310171 2.292679 3.878140 3.038673 3.198117 3.898126 0.000000 5.430157 2.593842 2.162582 3.491526 3.511658 4.111002 1.111296 3.328513 2.166907 2.785308 4.548214 5.012848 2.558586 4.440708 3.743248 4.315730 5.095363 4.500254 3.405103 0.000000 6.372126 3.412563 2.169887 4.132336 2.990487 4.072956 1.106534 4.191642 2.164455 3.484037 5.622406 6.346822 2.384830 5.201419 2.762285 3.695278 5.036827 4.336252 4.138265 1.776157 0.000000 4.930351 4.160169 3.525768 4.185203 3.999117 4.313011 2.159257 3.408238 1.110644 2.142357 4.566410 5.648556 4.302687 5.246339 3.633539 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13246 0.85921 0.97488 0.84173 1.28022 1.04098 1.08139 0.35353 0.32213 0.27984 1.15954 0.83073 0.84759 0.80099 0.96004 1.00925 1.02957 0.17197 0.20215 0.27814 1.17443 0.81407 0.73371 0.58242 0.81235 0.87270 0.88347 0.06884 0.08563 0.13539 1.17437 0.81394 0.72577 0.69204 0.88639 0.90981 0.79782 0.10887 0.23861 0.04774 1.17430 0.81419 0.72689 0.61300 0.88384 0.91909 0.86175 0.15877 0.23801 0.09406 1.17430 0.81416 0.72577 0.62075 0.83925 0.92967 0.89429 0.06902 0.25628 0.15775 1.17430 0.81418 0.72693 0.61612 0.90734 0.86142 0.89029 0.19031 0.07194 0.15795 1.17436 0.81389 0.75806 0.36821 0.89735 0.91734 0.79246 -0.16812 -0.21051 0.19065 1.17424 0.81419 0.72332 0.64784 0.87475 0.91602 0.89558 0.08509 0.17925 0.15107 1.17441 0.81398 0.75139 0.54056 0.90644 0.94486 0.74696 0.11801 0.09949 0.23906 1.17458 0.81377 0.79369 0.36561 0.92405 0.75801 0.80811 0.12087 0.15552 0.09129 1.17417 0.81425 0.72983 0.68901 0.93093 0.91489 0.90752 0.23124 0.19457 0.19729 0.51653 0.25219 0.51695 0.24635 0.51653 0.26476 0.51811 0.24739 0.51793 0.24839 0.51487 0.24138 0.51146 0.23525 0.50873 0.26336 0.51560 0.28475 0.51297 0.27657 0.50913 0.27115 0.51584 0.23887 0.50839 0.22971 0.50572 0.23910 0.50714 0.25485 3.2104 -2.0358 -1.3108 4.0211 -76.1731 -66.0054 -78.2905 4.2880 7.4089 -1.9527 -2.6835 7.4843 -4.8008 4.2880 7.4089 -1.9527 23.3448 -4.5099 -80.5134 1.2813 -16.0779 -53.3968 14.7925 -6.0261 -26.4025 9.7096 -1703.6658 -580.6412 -474.0795 36.6633 138.9287 -6.6587 1.9358 81.9416 -9.0455 -370.9070 -392.7232 -180.2630 -19.6862 17.9841 10.4203 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 0 150.11309999999997 AuxInfo=1/0/N:12,9,7,10,5,6,11,3,8,4,2,1/CRV:4.3,7.3,9.3,12.1/rA:27O1NCCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s7;s8s9;s1s8;s11;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.763199 0.000000 5.576133 1.495611 0.000000 3.803250 1.499516 2.388082 0.000000 5.898659 2.427384 1.565649 2.499437 0.000000 4.799760 2.464955 2.475103 1.586664 1.561061 0.000000 5.285403 2.509694 1.549600 3.137319 2.604794 3.327851 0.000000 2.429382 2.498704 3.199023 1.530426 3.512961 2.590345 3.213026 0.000000 4.304643 3.207887 2.640122 3.115949 3.087964 3.217243 1.554032 2.586894 0.000000 2.799707 3.094461 3.243356 2.545565 3.673790 3.156312 2.614361 1.370205 1.514602 0.000000 1.269202 3.668877 4.632233 2.642747 4.929078 3.787648 4.641574 1.510155 3.914573 2.452542 0.000000 2.418657 4.022210 5.275345 3.038820 5.514281 4.270902 5.649196 2.617929 5.194317 3.837879 1.528363 0.000000 6.569949 2.123333 1.106090 3.324311 2.222072 3.396062 2.158404 4.228324 3.548250 4.267572 5.605304 6.128749 0.000000 3.940603 2.118048 3.285832 1.101662 3.300547 2.217214 4.187930 2.161975 4.190432 3.427893 2.679798 2.480481 4.066639 0.000000 6.323569 3.370736 2.234810 3.354391 1.105642 2.228743 2.709877 4.057339 2.981496 3.888222 5.507428 6.283617 2.803905 4.241215 0.000000 6.797315 2.914084 2.196584 3.153431 1.105592 2.207450 3.489067 4.406497 4.170901 4.726200 5.738115 6.100274 2.390735 3.696468 1.782965 0.000000 5.403990 3.122917 3.302730 2.226762 2.213461 1.104499 4.362749 3.391795 4.319458 4.161412 4.330029 4.480883 4.049133 2.349931 2.899796 2.357995 0.000000 4.509928 3.303229 3.166176 2.234177 2.222995 1.103403 3.580195 2.606070 2.993357 2.896686 3.717592 4.449005 4.172451 2.902719 2.402012 3.019819 1.778062 0.000000 5.500546 1.032083 2.092041 2.093087 2.804851 2.902267 3.375611 3.339438 4.209935 4.095446 4.322861 4.339752 2.302460 2.257341 3.861617 2.901751 3.235344 3.906398 0.000000 5.279070 2.670441 2.158894 3.543212 3.527911 4.130156 1.105435 3.454041 2.180597 2.880981 4.701344 5.667926 2.496699 4.487822 3.780180 4.315643 5.137014 4.455719 3.490434 0.000000 6.280155 3.443251 2.168822 4.110659 2.943500 3.992097 1.108928 4.250764 2.164732 3.523975 5.696403 6.734183 2.401279 5.165022 2.700705 3.698403 4.978154 4.172886 4.181774 1.786423 0.000000 4.699284 4.178440 3.554728 4.173066 4.091243 4.305040 2.167398 3.437045 1.106071 2.141974 4.572702 5.962397 4.315023 5.225013 3.822439 5.152179 5.402574 3.979165 5.184168 2.497605 2.431331 0.000000 4.765470 3.666099 2.911112 3.326495 2.769586 2.888200 2.184150 3.013663 1.112835 2.146792 4.351129 5.583751 3.839384 4.382643 2.363021 3.847324 3.925655 2.414345 4.585272 3.092583 2.478147 1.764543 0.000000 2.355476 4.099761 4.303270 3.511376 4.751677 4.162429 3.487296 2.094296 2.240881 1.100047 2.546936 4.062636 5.289830 4.256248 4.879209 5.814921 5.117187 3.754659 5.086900 3.578413 4.304637 2.379284 2.851052 0.000000 3.181390 3.573445 4.980741 2.962694 5.428717 4.388705 5.490761 2.878689 5.337112 4.120309 2.187714 1.105990 5.687325 2.305178 6.315463 5.910121 4.594913 4.809620 3.720500 5.378713 6.587939 6.137047 5.842385 4.485933 0.000000 2.506394 5.066937 6.324379 4.124790 6.594955 5.327376 6.589228 3.521730 6.036500 4.593038 2.150927 1.100714 7.173663 3.571789 7.329576 7.198250 5.514736 5.411009 5.378577 6.530489 7.679444 6.698216 6.458748 4.588998 1.801548 0.000000 3.124098 4.201184 5.386369 3.013391 5.326242 3.934860 5.960064 2.962694 5.504957 4.260912 2.188141 1.107186 6.249906 2.251778 6.103170 5.800045 3.894400 4.113711 4.399529 6.156174 6.996194 6.376787 5.692447 4.619953 1.783940 1.794006 0.000000 1.6425413 0.7020484 0.5865695 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5061 LenP2D= 17868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.10D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.023440924121 -519.120804671981 -0.097363747860 -519.242055413325 -0.121250741344 -518.759507074339 0.482548338986 -519.244003839441 -0.484496765102 -519.297412759443 -0.053408920002 -519.297666663347 -0.000253903905 -519.297745533835 -0.000078870487 -519.297749921810 -0.000004387975 -519.297779870058 -0.000029948248 -519.297779964050 -0.000000093991 -519.297780006246 -0.000000042196 -519.297780112157 -0.000000105911 -519.297780119172 -0.000000007015 -519.297780119416 -0.000000000244 -519.297780119517 -0.000000000101 -519.297780119511 0.000000000006 -519.297780120 17 5.171622061846e+02 -2.684707955276e+03 9.104860292318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26305818e+00 -8.00938656e-01 -5.15726158e-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 8 7 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 -0.042602024 0.037856895 0.052854561 0.003456959 -0.006989740 0.000978184 0.001560982 -0.000942044 -0.008651150 -0.000455127 -0.004256812 -0.008809031 0.009154882 -0.000271862 0.000123135 -0.002200400 -0.001404045 0.011769114 0.005813421 0.003087519 -0.008294338 -0.014388139 -0.014500354 0.002453411 0.008444815 0.008570521 0.002632097 0.001707809 0.021245600 0.004922101 0.036984439 -0.022714533 -0.039750271 -0.007014786 -0.008471882 -0.015553111 -0.005973449 0.001598498 0.002117822 0.003993014 0.006521647 -0.002549011 0.001816670 0.002048632 0.000834589 0.000424340 -0.002702521 -0.001679331 0.000131081 -0.003052992 -0.000242923 -0.000936064 0.000779057 0.000362348 0.001041888 -0.006538326 -0.002456321 0.001664838 -0.001830264 0.002808766 0.002046432 0.000502579 0.001797625 -0.000914921 -0.002781639 0.000378770 0.001062078 0.001013997 -0.001269025 -0.005494831 -0.002551081 0.000881745 0.003526986 -0.000764300 -0.001134248 -0.002395724 0.002546484 0.002602599 -0.000455170 -0.005999035 0.002871895 0.052854561 0.012087968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.310858584502 -519.310934875823 -0.000076291321 -519.310935055954 -0.000000180131 -519.310935207231 -0.000000151277 -519.310773167301 0.000162039930 -519.310773637117 -0.000000469816 -519.310773405453 0.000000231664 -519.310773772104 -0.000000366651 -519.310773790894 -0.000000018790 -519.310773791437 -0.000000000542 -519.310773791616 -0.000000000179 -519.310773791625 -0.000000000009 -519.310773791643 -0.000000000018 -519.310773792 13 5.166393451553e+02 -2.665011145065e+03 9.009664053787e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 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 -18.738586 -13.982416 -9.978938 -9.933786 -9.928938 -9.908674 -9.906117 -9.905276 -9.898222 -9.897471 -9.895878 -9.893099 -0.933039 -0.842699 -0.732663 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-0.43758 -0.30111 0.30649 -0.08860 1.06762 -0.97447 -0.64161 0.45352 -1.59490 0.51307 0.06978 -0.02820 -0.50924 0.34661 0.20696 -0.05752 0.19626 0.28561 0.18377 0.10294 0.18376 -0.11324 -0.07093 0.01983 -0.03722 0.00313 -0.11813 0.05320 -0.01919 0.00606 0.01906 0.01021 -0.02348 -0.01355 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13254 0.85916 0.97577 0.86464 1.25051 1.13763 0.97692 0.37368 0.30065 0.35838 1.15950 0.83080 0.84406 0.79336 0.94159 1.02066 1.04408 0.13569 0.21315 0.28697 1.17443 0.81408 0.73383 0.58404 0.82007 0.87084 0.87617 0.08100 0.07349 0.13523 1.17437 0.81392 0.72136 0.72651 0.87993 0.91011 0.79851 0.09004 0.23589 0.07641 1.17434 0.81420 0.72621 0.62229 0.87272 0.91099 0.86400 0.14796 0.23098 0.11298 1.17434 0.81418 0.72538 0.62950 0.83285 0.92577 0.88445 0.08210 0.25214 0.15582 1.17432 0.81419 0.72686 0.62287 0.89520 0.86033 0.89534 0.16482 0.07705 0.16745 1.17443 0.81390 0.75529 0.42215 0.88423 0.90761 0.78639 -0.16481 -0.23913 0.20396 1.17426 0.81421 0.72198 0.66147 0.86349 0.91992 0.89376 0.08386 0.17310 0.15916 1.17448 0.81397 0.75646 0.57940 0.91544 0.95143 0.69372 0.09397 0.11151 0.20431 1.17468 0.81385 0.79203 0.38239 0.90927 0.86235 0.67147 0.09223 0.06748 0.18045 1.17421 0.81424 0.72641 0.71610 0.92876 0.89138 0.91347 0.25556 0.18175 0.20220 0.52012 0.24925 0.52373 0.22517 0.51411 0.27361 0.51635 0.25713 0.51632 0.25615 0.51530 0.24706 0.50758 0.23548 0.51123 0.26160 0.51390 0.29271 0.51365 0.27128 0.50767 0.27290 0.50944 0.22751 0.50537 0.24946 0.50626 0.23544 0.50525 0.26321 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 O N 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 -0.229886 -0.269854 -0.163180 -0.427057 -0.476680 -0.476519 -0.398440 0.455972 -0.465193 -0.294680 0.053817 -0.804082 0.230635 0.251106 0.212287 0.226521 0.227529 0.237638 0.256935 0.227173 0.193390 0.215073 0.219437 0.263054 0.245170 0.258298 0.231538 0.00000 1.45815203e+00 -1.11683603e+00 6.27533058e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7063 -2.8387 0.1595 4.6712 -78.1625 -68.3627 -74.6746 8.7251 2.5294 -0.0935 -4.4292 5.3706 -0.9413 8.7251 2.5294 -0.0935 34.9509 -17.9898 -52.6400 11.9971 -33.8963 -31.7863 2.4472 -7.5313 -21.7402 8.5688 -1838.3521 -673.8894 -355.6147 103.2292 66.4683 14.3155 -0.1030 36.8927 -1.7506 -436.7423 -353.8729 -171.6858 -14.0439 13.8005 7.9280 0 -519.3107738 4.9E-9 3.332E-5 -3.2930264,3.9928895,-0.6998631,6.4869302,1.8805619,-0.0694839 C01 [X(C10H15N1O1)] 1.458152 -1.116836 0.0627533 @ -0.000010970 -0.000053602 -0.000037163 -0.000041547 0.000008842 0.000011567 0.000023014 -0.000043176 -0.000016668 -0.000046732 0.000035837 0.000037426 0.000078653 0.000004290 -0.000012854 -0.000091537 0.000009721 -0.000005706 -0.000019507 0.000001436 0.000035912 -0.000000776 0.000023892 0.000020227 -0.000067889 -0.000024996 -0.000005468 0.000010346 0.000031426 -0.000052962 0.000143256 -0.000000625 0.000065629 0.000031198 -0.000072592 -0.000000525 0.000010647 -0.000001938 -0.000012803 -0.000008722 -0.000014589 0.000029500 -0.000006744 0.000019879 -0.000032481 0.000002634 0.000027679 0.000029731 0.000011116 0.000011714 -0.000002202 0.000015730 0.000002418 0.000003723 0.000014135 -0.000029258 -0.000002748 -0.000008844 -0.000000223 -0.000011963 0.000011208 -0.000011552 -0.000041213 0.000019423 0.000005037 -0.000026326 0.000008594 0.000023402 -0.000018530 0.000001640 -0.000008799 -0.000010427 -0.000051424 -0.000000069 0.000029044 -0.000010357 -0.000000396 0.000001362 -0.000016546 0.000056243 0.000025916 150.11309999999997 AuxInfo=1/0/N:12,9,7,10,5,6,11,3,8,4,2,1/CRV:4.3,7.3,9.3,12.1/rA:27O1NCCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s7;s8s9;s1s8;s11;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000185149 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,9,7,10,5,6,11,3,8,4,2,1/CRV:4.3,7.3,9.3,12.1/rA:27O1NCCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s7;s8s9;s1s8;s11;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11879.inp" -scrdir="/scratch/" chk=000185149-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185149 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000220 0.000077 0.102354 0.026047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.913336e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.0945886199 150 348 150 45 45 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 27 27 27 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 0 150.11309999999997 AuxInfo=1/0/N:12,9,7,10,5,6,11,3,8,4,2,1/CRV:4.3,7.3,9.3,12.1/rA:27O1NCCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s7;s8s9;s1s8;s11;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.763200 0.000000 5.576134 1.495611 0.000000 3.803251 1.499516 2.388082 0.000000 5.898659 2.427383 1.565649 2.499437 0.000000 4.799760 2.464954 2.475103 1.586664 1.561060 0.000000 5.285403 2.509694 1.549601 3.137319 2.604794 3.327851 0.000000 2.429383 2.498704 3.199023 1.530425 3.512961 2.590345 3.213026 0.000000 4.304644 3.207887 2.640122 3.115949 3.087964 3.217243 1.554032 2.586894 0.000000 2.799707 3.094461 3.243356 2.545566 3.673790 3.156313 2.614361 1.370206 1.514602 0.000000 1.269203 3.668877 4.632233 2.642747 4.929078 3.787649 4.641574 1.510155 3.914574 2.452543 0.000000 2.418657 4.022210 5.275345 3.038820 5.514281 4.270903 5.649196 2.617928 5.194318 3.837879 1.528363 0.000000 6.569949 2.123333 1.106089 3.324311 2.222072 3.396061 2.158403 4.228324 3.548250 4.267572 5.605304 6.128749 0.000000 3.940604 2.118048 3.285832 1.101663 3.300547 2.217214 4.187930 2.161975 4.190432 3.427893 2.679798 2.480481 4.066639 0.000000 6.323569 3.370736 2.234810 3.354391 1.105641 2.228743 2.709878 4.057339 2.981496 3.888222 5.507428 6.283617 2.803905 4.241215 0.000000 6.797316 2.914084 2.196584 3.153431 1.105592 2.207450 3.489067 4.406497 4.170901 4.726200 5.738115 6.100274 2.390734 3.696468 1.782964 0.000000 5.403991 3.122917 3.302730 2.226761 2.213460 1.104499 4.362749 3.391795 4.319458 4.161412 4.330029 4.480883 4.049132 2.349931 2.899795 2.357995 0.000000 4.509929 3.303229 3.166176 2.234178 2.222995 1.103403 3.580195 2.606071 2.993358 2.896687 3.717593 4.449005 4.172450 2.902719 2.402011 3.019819 1.778062 0.000000 5.500547 1.032083 2.092041 2.093087 2.804850 2.902267 3.375610 3.339437 4.209935 4.095446 4.322861 4.339753 2.302459 2.257341 3.861617 2.901750 3.235344 3.906398 0.000000 5.279070 2.670441 2.158894 3.543213 3.527911 4.130155 1.105434 3.454041 2.180596 2.880981 4.701344 5.667926 2.496699 4.487822 3.780180 4.315642 5.137014 4.455719 3.490433 0.000000 6.280156 3.443251 2.168823 4.110660 2.943501 3.992098 1.108929 4.250765 2.164732 3.523975 5.696404 6.734183 2.401279 5.165023 2.700705 3.698403 4.978154 4.172886 4.181774 1.786422 0.000000 4.699283 4.178440 3.554728 4.173065 4.091242 4.305040 2.167398 3.437044 1.106071 2.141973 4.572701 5.962396 4.315023 5.225013 3.822439 5.152179 5.402574 3.979165 5.184168 2.497605 2.431332 0.000000 4.765470 3.666099 2.911112 3.326495 2.769586 2.888200 2.184151 3.013664 1.112836 2.146792 4.351129 5.583751 3.839384 4.382643 2.363021 3.847324 3.925654 2.414345 4.585271 3.092583 2.478147 1.764543 0.000000 2.355476 4.099761 4.303271 3.511376 4.751677 4.162429 3.487296 2.094296 2.240882 1.100047 2.546936 4.062636 5.289831 4.256248 4.879208 5.814921 5.117187 3.754659 5.086900 3.578413 4.304638 2.379284 2.851052 0.000000 3.181391 3.573445 4.980742 2.962694 5.428717 4.388705 5.490761 2.878689 5.337113 4.120309 2.187715 1.105990 5.687325 2.305178 6.315463 5.910121 4.594914 4.809621 3.720501 5.378714 6.587940 6.137047 5.842385 4.485934 0.000000 2.506394 5.066937 6.324380 4.124790 6.594955 5.327376 6.589228 3.521730 6.036500 4.593038 2.150927 1.100714 7.173664 3.571789 7.329576 7.198251 5.514737 5.411009 5.378577 6.530489 7.679445 6.698216 6.458748 4.588998 1.801549 0.000000 3.124098 4.201184 5.386369 3.013391 5.326242 3.934860 5.960064 2.962694 5.504958 4.260913 2.188141 1.107186 6.249906 2.251778 6.103170 5.800045 3.894401 4.113712 4.399529 6.156174 6.996195 6.376787 5.692447 4.619953 1.783940 1.794006 0.000000 C10H15NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,9,7,10,5,6,11,3,8,4,2,1/CRV:4.3,7.3,9.3,12.1/rA:27O1NCCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s7;s8s9;s1s8;s11;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6425410 0.7020484 0.5865694 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= 5253 NPrTT= 26403 LenC2= 5061 LenP2D= 17868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.10D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.046262254712 -519.135334892876 -0.089072638164 -519.215066503653 -0.079731610777 -518.630766595325 0.584299908327 -519.252806132623 -0.622039537297 -519.309421909210 -0.056615776587 -519.310777929583 -0.001356020372 -519.310946970589 -0.000169041006 -519.310964800626 -0.000017830037 -519.310967887005 -0.000003086379 -519.310751024164 0.000216862841 -519.310751402134 -0.000000377969 -519.310751257625 0.000000144509 -519.310751633640 -0.000000376015 -519.310751658378 -0.000000024738 -519.310751658883 -0.000000000505 -519.310751658943 -0.000000000060 -519.310751658965 -0.000000000022 -519.310751658973 -0.000000000008 -519.310751659 19 5.166393924688e+02 -2.665011177833e+03 9.009664450858e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862789. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 1.96D+02 9.80D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 7.22D+01 2.11D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 6.94D-02 2.80D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 3.01D-05 4.28D-04. 42 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 1.76D-09 5.91D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 1.58D-13 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.188 6.729 115.015 0.252 2.547 85.446 221.419 13.788 209.367 0.767 11.616 144.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1195.700S 2017-10-11T01:00:49.000+02:00 -18.73859 -13.98241 -9.97894 -9.93379 -9.92893 -9.90868 -9.90612 -9.90528 -9.89822 -9.89746 -9.89587 -9.89310 -0.93304 -0.84270 -0.73266 -0.71175 -0.68489 -0.66573 -0.62290 -0.60087 -0.53226 -0.51776 -0.49325 -0.47240 -0.44300 -0.41967 -0.41495 -0.40343 -0.38906 -0.38504 -0.37350 -0.35758 -0.34483 -0.34306 -0.33054 -0.32137 -0.31137 -0.30848 -0.30103 -0.29126 -0.28750 -0.27134 -0.21704 -0.19134 -0.17775 -0.08388 0.01383 0.04974 0.07840 0.09170 0.10395 0.10832 0.11347 0.12474 0.12864 0.13223 0.13783 0.13892 0.14601 0.15451 0.16363 0.17131 0.17642 0.18328 0.19086 0.20056 0.21290 0.21883 0.22781 0.24939 0.25555 0.25815 0.27040 0.27794 0.28743 0.28969 0.30211 0.30828 0.32186 0.33239 0.33531 0.34297 0.34945 0.36560 0.38411 0.38523 0.40543 0.41366 0.41969 0.42256 0.43120 0.44898 0.46205 0.46497 0.48158 0.48618 0.50313 0.52769 0.55975 0.56931 0.57607 0.59038 0.62097 0.63283 0.65239 0.68048 0.77128 0.78454 0.80047 0.82856 0.84270 0.87989 0.89979 0.91576 0.93426 0.96039 0.98244 0.98809 1.01067 1.03271 1.05891 1.07247 1.08384 1.11354 1.11948 1.12902 1.13452 1.16069 1.19709 1.21682 1.24656 1.28120 1.33640 1.36878 1.45407 1.48181 1.56059 1.68146 22.36748 22.50111 22.56430 22.58626 22.62179 22.63284 22.66457 22.67620 22.69846 22.74095 31.52084 41.55692 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 O N 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 -0.229864 -0.269889 -0.162935 -0.427298 -0.476670 -0.476557 -0.398470 0.456090 -0.465309 -0.294660 0.053794 -0.804084 0.230589 0.251154 0.212274 0.226500 0.227541 0.237668 0.256933 0.227169 0.193382 0.215089 0.219470 0.263088 0.245161 0.258303 0.231534 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 C C C C C C C C C C -0.229864 -0.012956 0.067654 -0.176144 -0.037897 -0.011349 0.022081 0.456090 -0.030751 -0.031572 0.053794 -0.069085 0.00000 1.48748413e+00 -1.06582557e+00 1.68627034e-01 1.34187847e+02 6.72923666e+00 1.15014668e+02 2.52103223e-01 2.54731915e+00 8.54460171e+01 -17.6177 -2.1899 0.0004 0.0005 0.0007 10.6946 31.8299 71.4644 144.6646 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 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 31.4903 71.3659 144.6263 205.2466 209.5381 227.3206 271.4651 299.3427 323.5082 369.7895 396.7432 443.9395 492.9191 537.1139 592.8408 636.4247 670.1858 693.6998 724.5194 759.5939 803.7324 823.7807 872.8178 881.8586 888.4950 913.6317 928.0925 948.9867 992.1098 1005.4974 1022.2666 1030.7642 1053.2383 1066.9920 1085.7156 1135.9821 1151.8534 1188.6896 1198.8454 1222.9835 1235.6502 1239.1311 1264.8443 1285.9304 1289.2191 1301.7791 1333.0183 1342.5794 1363.4420 1366.7864 1384.8081 1427.0173 1447.6303 1449.3134 1459.3030 1463.8894 1469.1531 1487.2856 1561.2581 1650.9809 2943.4924 2977.8479 2979.7584 2993.6071 3013.6798 3023.1710 3029.6789 3048.8458 3054.9968 3061.8450 3062.7657 3081.9559 3099.5506 3120.4944 3401.9238 3.5567 4.1661 2.2829 1.4974 1.6881 2.8988 2.1788 3.3833 4.1008 2.1265 3.2249 3.9648 2.5845 2.5250 2.9325 2.4904 2.2868 4.0218 2.6630 2.9334 1.8435 2.3467 2.1479 1.7559 2.7074 2.3603 2.2148 2.5400 2.0555 1.9724 1.8557 2.2139 2.3224 1.7786 2.8309 1.9346 1.1501 1.2355 1.3612 1.6552 1.4954 1.3041 1.5620 1.3923 1.2468 1.3188 1.4394 1.3993 1.3035 1.3027 1.6454 1.3392 1.0862 1.1104 1.0921 1.0525 1.0814 1.0892 7.0547 7.4753 1.0676 1.0379 1.0636 1.0604 1.0660 1.0829 1.0892 1.1024 1.0992 1.0953 1.0904 1.1032 1.0894 1.0989 1.0752 0.0021 0.0125 0.0281 0.0372 0.0437 0.0883 0.0946 0.1786 0.2529 0.1713 0.2991 0.4604 0.3700 0.4292 0.6072 0.5943 0.6052 1.1403 0.8236 0.9972 0.7016 0.9383 0.9641 0.8046 1.2593 1.1608 1.1240 1.3477 1.1920 1.1749 1.1426 1.3859 1.5179 1.1930 1.9661 1.4709 0.8990 1.0285 1.1527 1.4586 1.3452 1.1797 1.4723 1.3565 1.2209 1.3168 1.5070 1.4861 1.4277 1.4338 1.8590 1.6068 1.3412 1.3742 1.3703 1.3289 1.3753 1.4196 10.1317 12.0051 5.4496 5.4226 5.5643 5.5988 5.7042 5.8313 5.8905 6.0376 6.0442 6.0500 6.0266 6.1737 6.1665 6.3047 7.3313 3.7818 0.8712 0.3475 1.4609 0.7149 2.1827 2.0221 0.4605 1.4459 6.0955 3.7696 9.1043 14.6309 4.7557 15.6719 18.5460 68.3891 18.4818 6.7076 2.7178 6.7000 13.8924 20.8054 5.1665 10.2503 14.2673 6.3935 13.3135 13.6860 1.8938 2.4752 2.1553 6.4689 2.0720 8.0683 13.0508 6.8522 6.4377 13.7414 75.0602 40.9145 1.1914 72.8798 2.7499 7.9742 9.5910 0.5872 0.5957 17.4424 42.2545 0.8999 7.0198 6.4747 33.1650 11.2816 19.9650 5.5885 19.7529 162.5301 45.9790 22.3528 4.8035 34.1658 18.7874 55.2338 50.6177 60.3354 11.7914 27.5780 6.8430 17.8838 57.4709 4.3394 18.1682 4.8909 8 7 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 -0.01 -0.06 0.23 -0.03 -0.07 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.08 0.02 0.03 0.01 0.03 0.07 0.07 -0.03 -0.04 -0.07 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 0.01 -0.01 0.01 0.00 0.01 0.04 0.07 -0.32 -0.04 -0.06 -0.02 -0.01 -0.01 0.16 0.05 0.06 -0.04 0.01 0.02 0.04 0.03 0.10 0.13 0.05 0.12 0.03 -0.03 -0.09 0.11 -0.07 -0.08 -0.08 -0.03 -0.02 -0.13 0.00 0.00 -0.11 0.04 0.05 -0.07 0.00 0.01 -0.04 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