Gaussian 09 GINC-KIMIK2076 CBGUSER 000005363 EM64L-G09RevD.01 14-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 158.09049999999996 0 1 AuxInfo=1/0/N:12,11,10,9,7,8,5,6,4,2,3,1/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s4s8;s4;s7;s10s11;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29139.inp" -scrdir="/scratch/" chk=000005363.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 000005363 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 16 16 14 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 15.9949146 15.9949146 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 0 0 0 2 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 6 25 7 26 8 27 5 9 10 6 7 13 8 14 11 15 9 16 17 18 12 19 20 12 21 22 23 24 1.4185 0.9724 1.4223 0.9725 1.4218 0.9724 1.4635 1.4613 1.4574 1.523 1.527 1.1014 1.5341 1.0971 1.5335 1.097 1.5336 1.0957 1.0943 1.0971 1.5343 1.0975 1.0961 1.5307 1.0964 1.0979 1.0958 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 6 7 8 5 5 9 4 4 4 6 6 7 1 1 1 5 5 8 2 2 2 5 5 11 3 3 3 6 6 9 4 4 4 8 8 17 4 4 4 12 12 19 7 7 7 12 12 21 10 10 10 11 11 23 1 2 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 12 12 12 25 26 27 9 10 10 6 7 13 7 13 13 5 8 14 8 14 14 5 11 15 11 15 15 6 9 16 9 16 16 8 17 18 17 18 18 12 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 107.3969 107.5122 107.4256 105.5071 111.8742 114.9436 100.9092 110.3716 111.9008 115.6113 108.9267 108.98 111.3191 109.9129 108.4518 103.1795 112.5272 111.3961 109.4024 109.5456 107.9373 109.4607 110.5999 109.8704 109.0267 110.6488 108.0154 105.6328 112.236 111.2771 103.1893 111.4069 110.7315 113.0094 109.3107 109.0868 109.2845 111.3375 110.0642 109.8099 108.7876 107.5095 111.4714 109.9962 109.5603 110.2704 109.6322 105.7484 112.1511 109.6748 109.3388 109.6354 109.0275 106.8681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 25 25 25 26 26 26 27 27 27 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 1 1 1 5 5 5 14 14 14 2 2 2 5 5 5 15 15 15 3 3 3 6 6 6 16 16 16 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 8 14 5 11 15 6 9 16 6 7 13 6 7 13 8 17 18 8 17 18 12 19 20 12 19 20 1 8 14 1 8 14 1 8 14 2 11 15 2 11 15 2 11 15 3 9 16 3 9 16 3 9 16 12 21 22 12 21 22 12 21 22 4 17 18 4 17 18 4 17 18 11 23 24 11 23 24 11 23 24 10 23 24 10 23 24 10 23 24 -60.8487 -174.5325 63.4682 -178.6755 -58.685 60.9205 -177.6051 -61.8472 60.1812 47.6719 170.4345 -68.0182 173.334 -63.9034 57.6439 -37.7261 -159.2661 79.1374 -161.4691 76.9908 -44.6056 60.8361 -60.6404 -179.7546 -178.8679 59.6555 -59.4586 -155.2954 -37.4629 82.7198 85.6573 -156.5101 -36.3274 -37.4126 80.42 -159.3973 177.5844 57.5419 -63.6514 -68.7199 171.2375 50.0443 54.3219 -65.7207 173.086 -106.9269 134.1365 12.7041 134.259 15.3224 -106.11 13.3041 -105.6325 132.9351 -171.4574 65.9064 -49.9304 -51.5025 -174.1388 70.0245 70.131 -52.5052 -168.342 -105.221 15.23 136.9151 12.6332 133.0842 -105.2307 134.6841 -104.8649 16.8202 -54.0105 -176.0745 67.0487 68.3859 -53.6781 -170.5549 -174.2058 63.7302 -53.1466 50.6641 172.7506 -70.5743 173.1429 -64.7706 51.9045 -70.8212 51.2653 167.9404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5051 LenP2D= 17728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.27D-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) 0.00089 0.00216 0.00553 0.00705 0.00985 0.01119 0.01379 0.01465 0.02139 0.03008 0.03053 0.03597 0.04205 0.04399 0.04553 0.04775 0.05008 0.05065 0.05222 0.05289 0.05713 0.05843 0.06022 0.06095 0.06261 0.06474 0.06539 0.06844 0.07652 0.07831 0.08107 0.08357 0.08681 0.08986 0.09370 0.11241 0.11598 0.12611 0.14078 0.15445 0.15814 0.16010 0.16906 0.17713 0.19547 0.19986 0.20259 0.24430 0.27079 0.27775 0.27871 0.28544 0.29982 0.30248 0.32335 0.33458 0.33870 0.33928 0.33952 0.33973 0.34002 0.34073 0.34117 0.34140 0.34186 0.34213 0.34325 0.35093 0.36309 0.39972 0.42452 0.44674 0.52862 0.52928 0.53652 RFO step: Lambda=-1.76123042D-08. 1 2 0.00091287 0.00000060 0.00000048 0.00000018 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 D84 D85 D86 D87 D88 D89 D90 2.76121 1.87968 2.80150 1.86951 2.78137 1.87114 2.79358 2.80296 2.78330 2.91317 2.88565 2.12334 2.92499 2.09576 2.91357 2.09948 2.95028 2.09279 2.08804 2.11768 2.92497 2.12249 2.08990 2.93580 2.09410 2.09473 2.09021 2.09147 1.85165 1.91393 1.90626 1.82864 1.97380 2.06129 1.79724 1.92647 1.95665 2.01948 1.88718 1.87778 1.96073 1.93350 1.94334 1.82139 1.91734 1.88234 1.82822 1.97319 1.92055 1.91280 1.90438 1.92176 1.86990 1.97857 1.93061 1.83244 1.90412 1.94292 1.81607 1.94039 1.94746 1.95481 1.91055 1.89437 1.90684 1.94503 1.90566 1.91094 1.91882 1.87636 1.92295 1.93548 1.88758 1.92204 1.91951 1.87540 1.94633 1.91425 1.89256 1.91645 1.91351 1.87937 -0.91160 -2.94103 1.24741 3.08657 -1.11492 1.04180 2.92710 -1.34293 0.85358 0.77388 2.93960 -1.25053 3.04182 -1.07565 1.01741 -0.66924 -2.77655 1.38908 -2.88433 1.29155 -0.82601 1.02381 -1.09015 3.12287 -3.11584 1.05338 -1.01678 -2.65714 -0.56140 1.45261 1.52295 -2.66450 -0.65048 -0.58363 1.51211 -2.75706 3.13754 1.01570 -1.08982 -1.11406 3.04728 0.94176 0.99758 -1.12426 3.05341 -1.90279 2.27188 0.18778 2.26647 0.15794 -1.92615 0.22804 -1.88048 2.31861 -2.98929 1.16138 -0.89078 -0.95708 -3.08959 1.14143 1.13785 -0.99467 -3.04683 -1.73593 0.36167 2.46365 0.29936 2.39697 -1.78424 2.35732 -1.82826 0.27371 -0.94840 -3.07518 1.16011 1.18615 -0.94063 -2.98852 -3.03937 1.11704 -0.93086 0.93681 3.06232 -1.15941 3.07725 -1.08043 0.98103 -1.14233 0.98317 3.04463 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00016 -0.00003 0.00002 -0.00004 -0.00011 -0.00003 -0.00010 -0.00010 0.00000 -0.00002 -0.00005 -0.00001 -0.00014 -0.00003 0.00005 -0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00009 -0.00001 -0.00001 -0.00002 0.00000 0.00011 -0.00004 0.00005 0.00013 0.00010 0.00005 -0.00007 0.00007 0.00014 -0.00008 0.00004 -0.00009 0.00004 0.00014 -0.00007 -0.00010 0.00002 -0.00001 -0.00016 0.00004 -0.00014 0.00006 0.00011 0.00008 0.00009 -0.00005 -0.00006 0.00004 -0.00002 0.00001 0.00007 -0.00003 0.00002 -0.00017 0.00013 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00002 0.00004 0.00014 -0.00007 -0.00007 -0.00002 0.00000 0.00006 0.00001 -0.00001 -0.00006 0.00001 0.00122 0.00124 0.00121 0.00114 0.00113 0.00117 -0.00068 -0.00061 -0.00068 0.00007 -0.00003 0.00000 0.00032 0.00022 0.00024 0.00071 0.00089 0.00091 0.00042 0.00060 0.00062 -0.00013 -0.00017 -0.00015 0.00019 0.00016 0.00017 -0.00091 -0.00079 -0.00085 -0.00091 -0.00079 -0.00085 -0.00077 -0.00065 -0.00071 -0.00017 -0.00016 -0.00036 -0.00025 -0.00025 -0.00045 -0.00032 -0.00031 -0.00052 0.00126 0.00125 0.00123 0.00121 0.00120 0.00118 0.00125 0.00124 0.00122 0.00019 0.00026 0.00018 0.00006 0.00012 0.00004 0.00028 0.00035 0.00027 -0.00131 -0.00139 -0.00142 -0.00120 -0.00129 -0.00132 -0.00119 -0.00128 -0.00131 0.00003 0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00002 -0.00001 -0.00006 0.00002 0.00009 0.00005 0.00002 0.00009 0.00005 -0.00009 -0.00002 -0.00006 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00006 -0.00003 0.00001 0.00012 -0.00001 0.00003 -0.00005 0.00001 0.00005 0.00000 0.00007 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00013 0.00004 -0.00004 0.00002 0.00010 0.00001 0.00000 -0.00001 -0.00002 0.00008 -0.00002 -0.00003 0.00005 -0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00007 -0.00004 -0.00004 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00004 -0.00002 0.00005 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00005 0.00006 0.00003 -0.00007 -0.00002 -0.00005 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00004 0.00000 0.00024 0.00025 0.00028 0.00064 0.00070 0.00062 -0.00032 -0.00030 -0.00029 -0.00003 0.00006 0.00001 0.00007 0.00016 0.00010 0.00015 0.00016 0.00017 -0.00001 0.00000 0.00001 -0.00012 -0.00010 -0.00010 0.00001 0.00003 0.00004 -0.00011 -0.00013 -0.00018 -0.00015 -0.00016 -0.00022 -0.00015 -0.00016 -0.00022 -0.00009 -0.00010 -0.00010 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 0.00029 0.00026 0.00030 0.00025 0.00022 0.00026 0.00029 0.00026 0.00030 -0.00009 -0.00009 -0.00007 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00027 -0.00027 -0.00027 -0.00024 -0.00024 -0.00024 -0.00030 -0.00029 -0.00030 0.00009 0.00015 0.00015 0.00015 0.00021 0.00020 0.00004 0.00010 0.00009 -0.00002 -0.00008 -0.00006 -0.00002 -0.00008 -0.00006 0.00000 -0.00006 -0.00004 -0.00006 -0.00001 0.00015 -0.00001 0.00000 -0.00003 -0.00017 -0.00005 -0.00009 0.00002 -0.00001 0.00001 -0.00010 0.00001 -0.00010 -0.00003 0.00012 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00015 0.00021 0.00006 -0.00007 0.00007 0.00012 -0.00001 0.00002 -0.00012 0.00009 0.00011 -0.00004 -0.00012 0.00000 -0.00005 -0.00009 0.00000 -0.00018 0.00009 0.00011 0.00007 0.00011 -0.00003 -0.00004 0.00003 -0.00006 -0.00001 0.00012 -0.00005 -0.00001 -0.00019 0.00013 0.00001 0.00006 0.00004 0.00005 -0.00004 -0.00006 -0.00006 0.00000 0.00003 0.00010 -0.00007 -0.00005 -0.00001 -0.00002 0.00004 0.00003 -0.00004 -0.00002 0.00001 0.00146 0.00148 0.00150 0.00177 0.00183 0.00178 -0.00100 -0.00091 -0.00098 0.00005 0.00003 0.00001 0.00039 0.00037 0.00035 0.00087 0.00105 0.00108 0.00041 0.00060 0.00063 -0.00025 -0.00027 -0.00025 0.00021 0.00019 0.00021 -0.00102 -0.00092 -0.00104 -0.00105 -0.00095 -0.00107 -0.00092 -0.00082 -0.00093 -0.00026 -0.00026 -0.00047 -0.00031 -0.00031 -0.00051 -0.00037 -0.00037 -0.00058 0.00155 0.00151 0.00153 0.00146 0.00142 0.00144 0.00154 0.00149 0.00152 0.00010 0.00016 0.00010 0.00004 0.00011 0.00005 0.00028 0.00034 0.00028 -0.00158 -0.00166 -0.00169 -0.00144 -0.00152 -0.00155 -0.00149 -0.00158 -0.00161 0.00012 0.00016 0.00011 0.00019 0.00023 0.00018 0.00005 0.00009 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00009 -0.00008 -0.00010 2.76115 1.87967 2.80165 1.86950 2.78137 1.87111 2.79341 2.80290 2.78320 2.91319 2.88564 2.12335 2.92488 2.09576 2.91348 2.09945 2.95041 2.09279 2.08803 2.11766 2.92494 2.12248 2.08991 2.93584 2.09411 2.09473 2.09019 2.09146 1.85164 1.91393 1.90627 1.82879 1.97401 2.06135 1.79717 1.92654 1.95677 2.01947 1.88721 1.87766 1.96082 1.93361 1.94330 1.82127 1.91735 1.88229 1.82812 1.97319 1.92037 1.91290 1.90448 1.92183 1.87001 1.97854 1.93056 1.83248 1.90406 1.94291 1.81619 1.94034 1.94745 1.95462 1.91068 1.89438 1.90691 1.94507 1.90571 1.91090 1.91876 1.87630 1.92295 1.93551 1.88768 1.92197 1.91946 1.87539 1.94631 1.91429 1.89260 1.91642 1.91349 1.87938 -0.91014 -2.93954 1.24890 3.08834 -1.11310 1.04359 2.92609 -1.34384 0.85261 0.77392 2.93963 -1.25052 3.04220 -1.07527 1.01776 -0.66837 -2.77550 1.39017 -2.88392 1.29214 -0.82538 1.02357 -1.09042 3.12262 -3.11563 1.05357 -1.01657 -2.65817 -0.56232 1.45158 1.52189 -2.66545 -0.65155 -0.58454 1.51130 -2.75799 3.13728 1.01544 -1.09028 -1.11437 3.04697 0.94125 0.99721 -1.12463 3.05283 -1.90123 2.27338 0.18932 2.26793 0.15936 -1.92471 0.22958 -1.87899 2.32013 -2.98919 1.16154 -0.89068 -0.95703 -3.08949 1.14148 1.13813 -0.99433 -3.04655 -1.73751 0.36001 2.46195 0.29792 2.39544 -1.78580 2.35583 -1.82984 0.27210 -0.94828 -3.07502 1.16022 1.18634 -0.94040 -2.98834 -3.03932 1.11713 -0.93082 0.93682 3.06233 -1.15942 3.07725 -1.08042 0.98101 -1.14242 0.98309 3.04453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.004796 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.632065e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 6 25 7 26 8 27 5 9 10 6 7 13 8 14 11 15 9 16 17 18 12 19 20 12 21 22 23 24 1.4612 0.9947 1.4825 0.9893 1.4718 0.9902 1.4783 1.4833 1.4729 1.5416 1.527 1.1236 1.5478 1.109 1.5418 1.111 1.5612 1.1075 1.1049 1.1206 1.5478 1.1232 1.1059 1.5536 1.1081 1.1085 1.1061 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 5 5 9 4 4 4 6 6 7 1 1 1 5 5 8 2 2 2 5 5 11 3 3 3 6 6 9 4 4 4 8 8 17 4 4 4 12 12 19 7 7 7 12 12 21 10 10 10 11 11 23 1 2 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 12 12 12 25 26 27 9 10 10 6 7 13 7 13 13 5 8 14 8 14 14 5 11 15 11 15 15 6 9 16 9 16 16 8 17 18 17 18 18 12 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 106.0919 109.6599 109.2206 104.7734 113.0905 118.1035 102.9742 110.3785 112.108 115.7077 108.1276 107.5888 112.3414 110.7812 111.3454 104.3582 109.8557 107.8502 104.7491 113.0554 110.0392 109.5956 109.1127 110.109 107.1375 113.3636 110.6156 104.9913 109.0979 111.3214 104.0529 111.176 111.5813 112.0026 109.4663 108.5394 109.2541 111.4419 109.186 109.4891 109.9402 107.5075 110.1767 110.8949 108.1506 110.1246 109.9798 107.4525 111.5163 109.6785 108.4359 109.8047 109.636 107.68 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 25 25 25 26 26 26 27 27 27 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 1 1 1 5 5 5 14 14 14 2 2 2 5 5 5 15 15 15 3 3 3 6 6 6 16 16 16 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 8 14 5 11 15 6 9 16 6 7 13 6 7 13 8 17 18 8 17 18 12 19 20 12 19 20 1 8 14 1 8 14 1 8 14 2 11 15 2 11 15 2 11 15 3 9 16 3 9 16 3 9 16 12 21 22 12 21 22 12 21 22 4 17 18 4 17 18 4 17 18 11 23 24 11 23 24 11 23 24 10 23 24 10 23 24 10 23 -52.2307 -168.5085 71.4711 176.8475 -63.8803 59.6909 167.7103 -76.9443 48.9066 44.3398 168.4266 -71.6502 174.2832 -61.63 58.2932 -38.3446 -159.0845 79.5886 -165.26 74.0001 -47.3268 58.6602 -62.4613 178.9273 -178.5245 60.3541 -58.2573 -152.243 -32.1661 83.2286 87.2584 -152.6646 -37.27 -33.4393 86.6377 -157.9676 179.7679 58.1951 -62.4418 -63.8312 174.5961 53.9591 57.1572 -64.4156 174.9475 -109.0216 130.1689 10.7592 129.8589 9.0494 -110.3603 13.0659 -107.7436 132.8467 -171.2735 66.5422 -51.0379 -54.8364 -177.0208 65.3991 65.1939 -56.9904 -174.5706 -99.4615 20.7223 141.1565 17.1523 137.336 -102.2297 135.0645 -104.7518 15.6824 -54.3396 -176.1949 66.4694 67.9615 -53.8939 -171.2295 -174.1432 64.0015 -53.3342 53.6755 175.4578 -66.4293 176.3137 -61.904 56.2089 -65.4507 56.3316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:12,11,10,9,7,8,5,6,4,2,3,1/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s4s8;s4;s7;s10s11;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120358 0.000000 3.283788 5.415146 0.000000 3.552970 3.695178 3.224558 0.000000 2.429472 2.407812 3.505160 1.463479 0.000000 1.418466 3.067951 2.407738 2.303233 1.522984 0.000000 3.263379 1.422321 4.663764 2.455438 1.526957 2.581000 0.000000 2.418195 4.487029 1.421849 2.347322 2.395459 1.534066 3.783450 0.000000 3.551035 4.732341 2.431325 1.461310 2.328247 2.443993 3.701180 1.533568 0.000000 4.757184 4.204254 4.598999 1.457438 2.419758 3.653663 2.935405 3.688118 2.460876 0.000000 4.618261 2.415410 5.772534 2.886608 2.498726 3.895057 1.533540 4.815382 4.268941 2.543207 0.000000 5.295077 3.768943 5.585304 2.440308 2.884769 4.261954 2.532411 4.749959 3.787926 1.534273 1.530665 0.000000 2.526875 2.610233 4.116209 2.134799 1.101417 2.149600 2.153763 2.787734 2.660843 2.690274 2.770974 3.271492 0.000000 2.049572 3.235260 2.434633 2.766319 2.191659 1.097092 2.729834 2.187450 3.090064 4.139583 4.150030 4.517216 3.062933 0.000000 3.637983 2.046317 4.550468 2.748450 2.171097 2.782184 1.096983 3.986415 4.001179 3.382209 2.167649 2.859887 3.069318 2.488485 0.000000 2.466177 4.996437 2.045944 3.199720 3.055092 2.196841 4.508162 1.095710 2.184477 4.387613 5.515788 5.538181 3.083882 3.000166 4.864670 0.000000 4.481806 5.656652 2.502723 2.121403 3.284153 3.296850 4.510991 2.204856 1.094336 2.881956 4.977008 4.222575 3.724411 3.707375 4.629921 2.854703 0.000000 3.870119 5.071466 3.256337 2.115202 2.741884 3.064815 4.170136 2.160604 1.097096 2.634623 4.542469 4.084300 2.621799 3.920948 4.696699 2.313655 1.785043 0.000000 4.861296 4.398254 5.079968 2.119565 2.701438 3.994460 3.363283 3.960936 2.747358 1.097472 2.857371 2.167888 2.504466 4.698363 4.066904 4.416178 3.323208 2.466151 0.000000 5.607010 5.245485 4.838766 2.102754 3.370340 4.402314 3.916648 4.145765 2.725879 1.096068 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13225 0.85954 0.94006 0.90378 1.20924 1.00946 1.25879 0.42462 0.23628 0.46616 1.13225 0.85955 0.93681 0.91453 1.16527 1.03820 1.27246 0.38083 0.28850 0.46656 1.13229 0.85949 0.94383 0.90767 1.15180 1.16910 1.14522 0.35317 0.36874 0.40132 1.15937 0.83080 0.83056 0.77937 0.91214 0.90355 1.21786 0.05124 0.05942 0.36490 1.17429 0.81394 0.73442 0.53713 0.90609 0.80424 0.92367 0.00999 0.01215 0.16037 1.17436 0.81394 0.74726 0.55384 0.88108 0.79104 0.91394 0.07668 0.06841 0.16554 1.17437 0.81401 0.74496 0.54560 0.91513 0.73043 0.93160 0.09002 0.01610 0.17457 1.17437 0.81402 0.74523 0.55699 0.85781 0.89324 0.82880 0.11644 0.07148 0.06781 1.17428 0.81409 0.73599 0.61402 0.82333 0.91487 0.92666 0.05076 0.14763 0.24030 1.17428 0.81418 0.73426 0.61164 0.83174 0.91027 0.91595 0.05235 0.15407 0.19618 1.17426 0.81416 0.72532 0.61425 0.88374 0.87575 0.92411 0.15185 0.12589 0.20173 1.17425 0.81421 0.72457 0.60897 0.89276 0.86567 0.92068 0.11539 0.09770 0.18803 0.51611 0.22154 0.51748 0.22588 0.52256 0.25568 0.52055 0.24213 0.51920 0.25288 0.52068 0.29052 0.52012 0.29547 0.52060 0.25917 0.51991 0.27205 0.51457 0.25988 0.51770 0.28563 0.51612 0.26538 0.49115 0.14941 0.49661 0.15316 0.50160 0.16380 -3.2505 2.1016 -0.2510 3.8788 -68.3106 -68.3998 -75.0094 11.4171 -5.0939 -6.2973 2.2627 2.1735 -4.4361 11.4171 -5.0939 -6.2973 -2.9637 -7.5754 1.3291 -2.9319 18.8919 -1.6691 -5.2874 -4.1895 12.5899 3.4350 -1457.7407 -817.2039 -196.4097 136.9477 -29.9029 48.0300 -4.4503 -2.1382 3.3351 -354.7236 -304.7546 -186.0958 -13.3504 -0.6580 3.3415 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 0 158.09049999999996 AuxInfo=1/0/N:12,11,10,9,7,8,5,6,4,2,3,1/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s4s8;s4;s7;s10s11;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041454 0.000000 3.368494 5.306379 0.000000 3.639652 3.715061 3.287931 0.000000 2.494790 2.383743 3.533925 1.478297 0.000000 1.461172 2.974782 2.429959 2.363290 1.541585 0.000000 3.340054 1.482492 4.631670 2.467647 1.527019 2.598179 0.000000 2.477033 4.438404 1.471838 2.400431 2.440434 1.547837 3.808375 0.000000 3.591638 4.717575 2.535002 1.483261 2.345994 2.466453 3.719194 1.561224 0.000000 4.861106 4.281100 4.694029 1.472858 2.462214 3.729946 2.955949 3.784364 2.535268 0.000000 4.680561 2.522930 5.786524 2.907978 2.507613 3.926261 1.541796 4.870612 4.314444 2.563824 0.000000 5.388997 3.871104 5.618574 2.463453 2.913174 4.319655 2.538308 4.821601 3.855207 1.547829 1.553556 0.000000 2.558149 2.563676 4.227598 2.167528 1.123623 2.171838 2.152042 2.894247 2.719617 2.753414 2.755916 3.309697 0.000000 2.131816 3.123346 2.364164 2.805736 2.183531 1.109028 2.712322 2.162895 3.100102 4.183599 4.155396 4.535570 3.071912 0.000000 3.747503 2.135615 4.442313 2.731854 2.162652 2.804734 1.110996 3.966315 3.981899 3.360636 2.188442 2.826299 3.076300 2.472049 0.000000 2.459781 4.941617 2.130870 3.261527 3.109411 2.178062 4.547512 1.107459 2.218378 4.513300 5.588953 5.639939 3.205370 2.962288 4.862502 0.000000 4.546858 5.659145 2.614122 2.145934 3.310750 3.343811 4.535482 2.225063 1.104944 2.940829 5.029702 4.285400 3.789673 3.743219 4.610554 2.882068 0.000000 3.871987 5.083404 3.392326 2.163018 2.784719 3.077923 4.224063 2.204385 1.120629 2.764561 4.627760 4.210938 2.695195 3.935070 4.719606 2.354774 1.806688 0.000000 4.977789 4.496173 5.246834 2.154136 2.773982 4.094760 3.410567 4.109509 2.849417 1.123175 2.876337 2.194836 2.590604 4.772591 4.084194 4.599892 3.403825 2.621028 0.000000 5.707103 5.325425 4.922066 2.112582 3.408502 4.473530 3.939458 4.222476 2.791275 1.105928 3.518964 2.187791 3.766520 4.838517 4.150779 4.974407 2.770052 3.048032 1.797764 0.000000 5.463281 2.854205 6.634022 3.906097 3.480555 4.772662 2.196325 5.832984 5.351098 3.522654 1.108149 2.196859 3.775306 4.826419 2.522126 6.588681 6.010719 5.723462 3.884589 4.357169 0.000000 4.741548 2.693082 6.259511 3.331917 2.770147 4.237983 2.161171 5.142661 4.557147 2.856971 1.108483 2.195247 2.547814 4.700238 3.087806 5.677096 5.382775 4.608128 2.720029 3.877044 1.787048 0.000000 6.364000 4.690929 6.641371 3.420061 3.901484 5.362412 3.497437 5.799370 4.696969 2.184545 2.191209 1.106090 4.100862 5.632854 3.844612 6.556174 5.056918 4.888091 2.484601 2.548451 2.545570 2.507748 0.000000 5.740157 4.239602 5.531479 2.747958 3.349241 4.528030 2.830655 5.011072 4.136986 2.168913 2.189530 1.106757 4.020975 4.485325 2.667512 5.962392 4.376387 4.726046 3.096039 2.460734 2.506763 3.105320 1.786592 0.000000 0.994683 2.290516 4.175846 3.954408 2.583199 1.982453 2.981131 3.308209 4.232120 5.028287 4.321657 5.285354 2.593427 2.436164 3.456195 3.412236 5.227065 4.512091 5.134864 5.977996 4.969323 4.349264 6.226221 5.659064 0.000000 3.928477 0.989302 6.101395 4.474712 3.264033 3.860765 2.040431 5.344048 5.592568 4.899898 2.751176 4.200056 3.493701 3.822545 2.407987 5.896518 6.480318 6.003243 5.169915 5.916025 2.679803 3.006266 4.922636 4.460338 3.104690 0.000000 4.100598 6.225993 0.990165 3.907521 4.325113 3.293098 5.524983 2.026396 2.857346 5.212591 6.592688 6.292520 4.905683 3.346027 5.377851 2.336834 2.669087 3.552609 5.696115 5.291377 7.484835 7.014946 7.259790 6.223506 4.985816 7.050255 0.000000 1.3017223 0.7955336 0.5474166 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= 5043 LenP2D= 17645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.42D-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 -593.226946848177 -593.280166125567 -0.053219277390 -593.471920376901 -0.191754251334 -593.476601571922 -0.004681195021 -593.479754242941 -0.003152671019 -593.479796538215 -0.000042295274 -593.479803637017 -0.000007098802 -593.479893468051 -0.000089831034 -593.479893572190 -0.000000104139 -593.479893657418 -0.000000085228 -593.479893678506 -0.000000021088 -593.479893680979 -0.000000002474 -593.479893681003 -0.000000000024 -593.479893681008 -0.000000000004 -593.479893681 14 5.916209061892e+02 -2.998266604797e+03 1.008453308600e+03 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= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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. -1.27884098e+00 8.26831138e-01 -9.87467136e-02 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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021261652 -0.015324641 -0.018857367 0.015664382 -0.027762495 -0.016979230 0.013013976 -0.008219441 0.029911338 -0.012490086 0.010233306 0.003594955 -0.002952398 -0.003412563 0.018946626 0.002260127 0.002306560 -0.004761617 -0.006215216 0.023606208 -0.000095004 -0.000069923 0.002699267 -0.004545068 -0.003234542 -0.003519054 -0.001076262 -0.007506744 0.002958193 0.013230287 -0.000371020 0.004230683 -0.000079201 -0.004205717 0.003412267 0.002567045 -0.001902710 -0.004010951 -0.011773006 -0.001524701 0.008965395 0.009396587 0.004572020 0.008625076 0.009397608 -0.002174604 -0.007877232 -0.010068320 0.002749246 0.005369249 0.002962324 -0.000593037 0.004716870 -0.014342472 -0.001311312 -0.000843603 -0.015550199 0.002198974 0.006275264 0.001310950 -0.006417288 -0.002327134 0.005632894 0.002603205 -0.002827709 -0.007339263 -0.005474368 0.003808267 -0.002682294 0.002341423 0.002604302 0.005482344 -0.011611983 -0.014086627 0.000464260 -0.011110325 -0.010830170 0.004309461 0.012500967 0.011230713 0.000942623 0.029911338 0.009602160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.495780633200 -593.495790887303 -0.000010254103 -593.495790830703 0.000000056600 -593.495790962268 -0.000000131565 -593.495790965508 -0.000000003240 -593.495790966211 -0.000000000704 -593.495790966234 -0.000000000022 -593.495790966239 -0.000000000005 -593.495790966 8 5.907106135942e+02 -2.976310349774e+03 9.981669774926e+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= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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. (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 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 -18.771119 -18.751727 -18.737883 -13.989325 -9.953211 -9.945388 -9.935724 -9.922149 -9.919672 -9.918744 -9.901915 -9.901726 -0.936216 -0.923074 -0.906606 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-0.02430 -0.01205 0.02672 -0.00384 0.03699 0.00217 -0.00750 0.03481 0.00676 -0.02477 0.00436 0.00156 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 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0.93170 1.19012 0.99430 1.25599 0.42685 0.28491 0.47254 1.13238 0.85944 0.94720 0.92141 1.09574 1.23645 1.09931 0.31574 0.44452 0.39819 1.15940 0.83084 0.82887 0.78281 0.90170 0.89627 1.21849 0.05853 0.07134 0.38202 1.17434 0.81397 0.73286 0.54383 0.89812 0.79726 0.91469 0.00743 0.02031 0.15552 1.17442 0.81395 0.74313 0.56584 0.86721 0.77940 0.90704 0.06193 0.06567 0.15474 1.17446 0.81399 0.74395 0.56434 0.91175 0.69847 0.92840 0.08559 0.01483 0.17385 1.17446 0.81405 0.74235 0.57825 0.85887 0.88237 0.79725 0.12910 0.09063 0.05686 1.17436 0.81414 0.73393 0.63032 0.80335 0.91027 0.91439 0.04711 0.15772 0.22114 1.17434 0.81422 0.73257 0.62859 0.81906 0.90349 0.90652 0.05542 0.15265 0.19520 1.17430 0.81419 0.72428 0.62704 0.87945 0.86314 0.91908 0.15062 0.11210 0.19607 1.17430 0.81423 0.72401 0.62519 0.88831 0.85420 0.91390 0.11584 0.09786 0.18262 0.50747 0.26058 0.51150 0.25164 0.51460 0.26948 0.51323 0.25970 0.51404 0.25920 0.51065 0.30606 0.51000 0.31407 0.51609 0.26727 0.51421 0.27723 0.51005 0.27605 0.51294 0.29132 0.51195 0.27262 0.47739 0.16229 0.48748 0.16471 0.49186 0.17222 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.459114 -0.487275 -0.450373 -0.130275 -0.058322 -0.133342 -0.109624 -0.124180 -0.406732 -0.382060 -0.460291 -0.390478 0.231945 0.236853 0.215919 0.227069 0.226758 0.183283 0.175928 0.216642 0.208561 0.213898 0.195731 0.215428 0.360319 0.347812 0.335924 0.00000 -1.19684787e+00 7.60444696e-01 -1.21551224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0421 1.9329 -0.3090 3.6174 -65.8850 -68.9417 -75.2575 11.4578 -4.7476 -5.7489 4.1431 1.0864 -5.2294 11.4578 -4.7476 -5.7489 16.8987 -12.9894 0.4867 -9.4355 20.2622 1.8420 -5.8206 -5.1807 11.1335 4.1492 -1397.4087 -825.7450 -217.5622 144.2767 -12.4504 70.0375 -4.3743 -6.6440 4.2697 -373.2285 -310.1603 -191.4375 -9.6132 -4.8459 9.7929 0 -593.495791 6.194E-9 1.605E-5 3.0802617,0.8077018,-3.8879635,8.5186214,-3.5297231,-4.2741547 C01 [X(C8H15N1O3)] -1.1968479 0.7604447 -0.1215512 @ -0.000017768 -0.000008084 0.000024814 0.000004736 -0.000020156 0.000007271 0.000010933 -0.000002085 -0.000000678 -0.000007987 -0.000024784 -0.000047635 -0.000024247 0.000047540 0.000026171 0.000025813 -0.000016056 -0.000014744 -0.000004107 0.000041216 -0.000014760 -0.000004205 -0.000032239 -0.000001367 -0.000021689 0.000003329 0.000027712 0.000035900 -0.000015341 0.000032256 0.000015618 0.000003954 0.000000720 0.000001451 0.000017671 -0.000001528 0.000002478 -0.000001763 -0.000007886 0.000003855 -0.000007460 -0.000005509 -0.000001875 -0.000016412 -0.000006587 0.000000561 -0.000002754 0.000002112 0.000005866 -0.000011410 0.000006980 0.000003068 0.000001050 0.000001299 0.000001149 0.000013123 0.000005778 0.000003543 0.000005735 0.000008026 -0.000004938 0.000006579 -0.000001028 -0.000007148 0.000012018 -0.000002187 0.000005512 0.000007949 0.000005294 -0.000000318 0.000001399 0.000002567 -0.000002204 0.000012558 -0.000025154 -0.000018577 0.000010153 -0.000028801 -0.000005419 -0.000025730 0.000006865 158.09049999999996 AuxInfo=1/0/N:12,11,10,9,7,8,5,6,4,2,3,1/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s4s8;s4;s7;s10s11;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000005363 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:12,11,10,9,7,8,5,6,4,2,3,1/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s4s8;s4;s7;s10s11;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16860.inp" -scrdir="/scratch/" chk=000005363-Freq.chk nprocshared=4 mem=3GB #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 000005363 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 16 16 14 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 15.9949146 15.9949146 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 0 0 0 2 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| 0.000046 0.000016 0.010907 0.003056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.823062e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.9370039119 150 348 150 47 47 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 0 158.09049999999996 AuxInfo=1/0/N:12,11,10,9,7,8,5,6,4,2,3,1/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s4s8;s4;s7;s10s11;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041454 0.000000 3.368494 5.306379 0.000000 3.639652 3.715061 3.287931 0.000000 2.494791 2.383742 3.533925 1.478297 0.000000 1.461172 2.974781 2.429959 2.363289 1.541584 0.000000 3.340054 1.482491 4.631671 2.467648 1.527019 2.598179 0.000000 2.477033 4.438403 1.471837 2.400431 2.440434 1.547837 3.808376 0.000000 3.591638 4.717575 2.535001 1.483261 2.345994 2.466453 3.719195 1.561224 0.000000 4.861106 4.281099 4.694029 1.472858 2.462213 3.729945 2.955949 3.784364 2.535268 0.000000 4.680561 2.522929 5.786524 2.907978 2.507612 3.926261 1.541796 4.870612 4.314444 2.563824 0.000000 5.388997 3.871104 5.618574 2.463453 2.913173 4.319655 2.538308 4.821601 3.855206 1.547829 1.553556 0.000000 2.558149 2.563676 4.227598 2.167528 1.123624 2.171838 2.152042 2.894247 2.719618 2.753414 2.755916 3.309696 0.000000 2.131817 3.123345 2.364165 2.805736 2.183531 1.109028 2.712322 2.162895 3.100101 4.183599 4.155396 4.535570 3.071912 0.000000 3.747504 2.135615 4.442313 2.731854 2.162652 2.804734 1.110996 3.966316 3.981899 3.360636 2.188442 2.826299 3.076300 2.472049 0.000000 2.459781 4.941617 2.130870 3.261527 3.109412 2.178063 4.547513 1.107459 2.218378 4.513300 5.588953 5.639939 3.205371 2.962289 4.862503 0.000000 4.546858 5.659144 2.614121 2.145933 3.310749 3.343810 4.535482 2.225063 1.104944 2.940829 5.029702 4.285400 3.789673 3.743219 4.610554 2.882068 0.000000 3.871987 5.083403 3.392326 2.163017 2.784719 3.077923 4.224063 2.204385 1.120629 2.764560 4.627760 4.210938 2.695195 3.935069 4.719606 2.354774 1.806688 0.000000 4.977789 4.496173 5.246834 2.154136 2.773981 4.094759 3.410567 4.109509 2.849417 1.123174 2.876337 2.194835 2.590604 4.772591 4.084194 4.599892 3.403825 2.621029 0.000000 5.707104 5.325425 4.922066 2.112583 3.408502 4.473530 3.939459 4.222477 2.791275 1.105929 3.518964 2.187791 3.766521 4.838517 4.150779 4.974408 2.770052 3.048032 1.797764 0.000000 5.463282 2.854205 6.634023 3.906097 3.480555 4.772661 2.196325 5.832984 5.351097 3.522653 1.108149 2.196860 3.775306 4.826419 2.522126 6.588682 6.010718 5.723462 3.884588 4.357169 0.000000 4.741548 2.693082 6.259511 3.331917 2.770147 4.237982 2.161171 5.142660 4.557146 2.856970 1.108483 2.195246 2.547814 4.700238 3.087806 5.677096 5.382774 4.608127 2.720029 3.877044 1.787048 0.000000 6.364000 4.690929 6.641371 3.420061 3.901484 5.362412 3.497437 5.799370 4.696969 2.184545 2.191209 1.106090 4.100862 5.632854 3.844611 6.556174 5.056917 4.888091 2.484601 2.548451 2.545570 2.507747 0.000000 5.740156 4.239601 5.531479 2.747957 3.349241 4.528028 2.830655 5.011072 4.136986 2.168913 2.189530 1.106757 4.020974 4.485325 2.667512 5.962392 4.376386 4.726046 3.096039 2.460734 2.506763 3.105319 1.786592 0.000000 0.994683 2.290516 4.175846 3.954408 2.583199 1.982453 2.981130 3.308209 4.232120 5.028286 4.321657 5.285353 2.593427 2.436164 3.456196 3.412235 5.227064 4.512091 5.134863 5.977997 4.969323 4.349264 6.226221 5.659064 0.000000 3.928477 0.989302 6.101395 4.474712 3.264033 3.860765 2.040430 5.344048 5.592568 4.899898 2.751176 4.200056 3.493700 3.822546 2.407987 5.896519 6.480317 6.003243 5.169914 5.916026 2.679803 3.006265 4.922636 4.460338 3.104691 0.000000 4.100597 6.225992 0.990165 3.907520 4.325112 3.293097 5.524983 2.026395 2.857346 5.212591 6.592687 6.292520 4.905682 3.346027 5.377851 2.336833 2.669087 3.552608 5.696114 5.291377 7.484834 7.014945 7.259790 6.223506 4.985815 7.050255 0.000000 C8H15NO3 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 0 158.09049999999996 AuxInfo=1/0/N:12,11,10,9,7,8,5,6,4,2,3,1/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s4s8;s4;s7;s10s11;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3017225 0.7955336 0.5474167 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= 5043 LenP2D= 17645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.42D-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 -593.263230813024 -593.306029981087 -0.042799168063 -593.486160167171 -0.180130186084 -593.491835189999 -0.005675022829 -593.495698625611 -0.003863435611 -593.495758830381 -0.000060204770 -593.495766637302 -0.000007806922 -593.495798749588 -0.000032112286 -593.495798842750 -0.000000093162 -593.495798925156 -0.000000082405 -593.495798946769 -0.000000021613 -593.495798949947 -0.000000003178 -593.495798950045 -0.000000000098 -593.495798950047 -0.000000000002 -593.495798950 14 5.907105852288e+02 -2.976310366502e+03 9.981669784114e+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= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862796. 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= 5.76D-15 1.19D-09 XBig12= 8.77D+01 1.92D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.76D-15 1.19D-09 XBig12= 6.51D+00 4.55D-01. 81 vectors produced by pass 2 Test12= 5.76D-15 1.19D-09 XBig12= 1.49D-02 2.52D-02. 81 vectors produced by pass 3 Test12= 5.76D-15 1.19D-09 XBig12= 1.08D-05 2.74D-04. 43 vectors produced by pass 4 Test12= 5.76D-15 1.19D-09 XBig12= 4.36D-10 1.75D-06. 3 vectors produced by pass 5 Test12= 5.76D-15 1.19D-09 XBig12= 1.99D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.041 3.986 103.530 2.039 0.957 80.098 157.000 6.109 159.888 2.293 -3.328 143.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1064.800S 2017-04-14T04:48:02.000+02:00 -18.77112 -18.75173 -18.73788 -13.98933 -9.95321 -9.94539 -9.93573 -9.92215 -9.91967 -9.91874 -9.90192 -9.90173 -0.93622 -0.92308 -0.90661 -0.85436 -0.73064 -0.70176 -0.66113 -0.62547 -0.56794 -0.54926 -0.51455 -0.50579 -0.46831 -0.46027 -0.44546 -0.41473 -0.41386 -0.40276 -0.38697 -0.37124 -0.36401 -0.34700 -0.34449 -0.33226 -0.32590 -0.30716 -0.30054 -0.29369 -0.28569 -0.27515 -0.25283 -0.22903 -0.21144 -0.20017 -0.16720 0.02427 0.04109 0.07031 0.08208 0.09149 0.10457 0.10822 0.11369 0.11954 0.13052 0.13299 0.13787 0.15510 0.15817 0.16311 0.17048 0.17424 0.18055 0.19132 0.19807 0.20300 0.20835 0.21833 0.22181 0.24488 0.25445 0.27346 0.28604 0.29071 0.30408 0.32239 0.33364 0.33935 0.34820 0.35520 0.36511 0.37909 0.39664 0.41331 0.42448 0.43620 0.44846 0.45305 0.46910 0.47403 0.49156 0.50648 0.52638 0.54331 0.56250 0.59990 0.62558 0.65378 0.66747 0.70600 0.73618 0.77180 0.78651 0.82194 0.84528 0.85325 0.86543 0.88266 0.89069 0.91786 0.93420 0.95314 0.95903 0.98827 1.00729 1.01358 1.03735 1.04767 1.07942 1.10006 1.10741 1.10977 1.14019 1.15397 1.17628 1.18533 1.22680 1.23753 1.28918 1.38898 1.42935 1.55636 1.56059 1.68312 1.75823 1.79273 22.44532 22.54070 22.56641 22.60174 22.61251 22.66072 22.66961 22.69952 31.55941 41.50810 41.51464 41.55970 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.459112 -0.487271 -0.450371 -0.130277 -0.058348 -0.133330 -0.109644 -0.124206 -0.406711 -0.382077 -0.460280 -0.390482 0.231955 0.236854 0.215932 0.227078 0.226757 0.183284 0.175930 0.216646 0.208560 0.213895 0.195731 0.215430 0.360319 0.347812 0.335924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.098793 -0.139459 -0.114447 -0.130277 0.173607 0.103523 0.106289 0.102872 0.003331 0.010499 -0.037824 0.020679 0.00000 1.19682446e+00 -7.62750876e-01 -1.06322433e-01 1.12041095e+02 3.98582029e+00 1.03530233e+02 2.03939055e+00 9.56930153e-01 8.00980104e+01 -14.9106 -0.0009 -0.0008 -0.0005 7.5103 11.5031 50.8106 94.0867 155.1706 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 50.6392 94.0715 155.1659 174.9564 182.7568 224.5327 267.1438 276.2364 300.9093 341.3866 353.2866 378.7695 400.6282 445.5305 473.2277 497.6756 511.4622 540.1630 568.9556 651.1548 823.6719 836.2243 875.0214 889.9606 899.5970 944.3889 960.7294 996.0400 1008.7569 1022.8580 1037.6971 1047.9090 1080.0588 1099.6060 1111.0187 1127.6168 1159.8282 1166.0118 1176.6456 1191.1747 1213.8167 1229.5834 1237.6417 1246.0443 1269.0947 1278.5803 1300.8403 1311.3603 1312.3536 1330.1477 1339.0883 1340.1725 1348.1137 1366.7663 1402.6836 1412.7137 1456.5787 1459.8606 1469.8326 1476.6384 2822.9523 2830.1516 2852.0229 2971.6453 2975.7588 2992.0891 2994.5667 3012.6885 3028.3627 3035.7880 3037.6052 3060.2730 3509.3512 3565.3266 3578.4926 4.2011 4.3062 2.8452 3.3529 3.6712 1.1678 1.1491 2.3642 3.2856 2.7742 3.8903 3.3397 3.6662 3.4140 3.0342 1.4245 2.7753 2.7200 2.4037 3.7588 2.2266 2.5520 1.6490 2.3924 3.6172 2.0181 2.7453 4.2417 4.1197 2.3578 2.1075 2.3069 1.8470 2.1270 1.6765 2.2431 1.6717 1.3538 1.2983 1.6237 1.2998 1.5715 1.3712 1.1777 1.5239 1.3430 1.2590 1.3104 1.3559 1.2974 1.4674 1.3266 1.3952 1.4707 1.7153 1.8287 1.0891 1.0879 1.1155 1.0914 1.0740 1.0745 1.0705 1.0838 1.0604 1.0849 1.0623 1.0862 1.0889 1.0915 1.0979 1.1033 1.0654 1.0663 1.0664 0.0063 0.0225 0.0404 0.0605 0.0722 0.0347 0.0483 0.1063 0.1753 0.1905 0.2861 0.2823 0.3467 0.3993 0.4003 0.2079 0.4277 0.4676 0.4584 0.9390 0.8900 1.0514 0.7439 1.1164 1.7247 1.0605 1.4929 2.4794 2.4700 1.4534 1.3371 1.4925 1.2694 1.5153 1.2193 1.6805 1.3249 1.0844 1.0590 1.3574 1.1283 1.3998 1.2374 1.0773 1.4461 1.2936 1.2552 1.3277 1.3758 1.3525 1.5503 1.4038 1.4939 1.6186 1.9884 2.1503 1.3614 1.3660 1.4199 1.4021 5.0427 5.0707 5.1303 5.6391 5.5324 5.7227 5.6128 5.8085 5.8838 5.9267 5.9689 6.0878 7.7303 7.9863 8.0455 2.3486 0.4381 7.8852 2.2342 4.1865 150.9043 97.5000 2.2307 6.9629 11.6618 16.9676 9.4943 0.6427 7.8214 9.8459 105.0988 70.3634 7.9914 11.0400 6.6274 3.4582 19.5278 4.9155 2.0502 16.1743 12.8306 68.6431 22.5027 134.8683 4.8936 22.9039 25.4033 17.3269 19.7788 7.8546 14.0343 34.7424 49.2453 17.6239 19.3069 12.9658 11.0475 3.9173 25.3543 12.9036 4.1271 5.3983 25.5696 12.4234 7.2104 27.2498 5.1382 3.5754 3.6392 2.1132 13.6254 13.6834 6.8300 7.1267 8.9974 44.7298 61.0928 158.4160 21.0363 47.4686 27.5557 29.7145 51.0313 38.0471 39.0812 58.3461 57.5004 29.2626 4.1244 4.3290 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.05 0.23 -0.01 0.01 -0.09 -0.22 0.04 -0.22 0.04 -0.01 0.07 0.01 -0.02 0.02 0.02 -0.05 0.08 0.03 0.01 -0.06 0.02 -0.01 -0.05 0.02 -0.07 0.13 0.03 -0.02 0.05 0.02 0.02 -0.10 0.06 0.03 -0.03 -0.05 -0.04 0.01 0.03 -0.19 0.11 0.09 0.04 -0.05 0.20 0.01 -0.18 0.00 0.02 0.27 0.03 -0.24 0.15 -0.02 -0.07 0.04 0.06 -0.01 0.11 0.05 0.06 -0.16 -0.04 -0.02 -0.12 0.05 0.03 -0.06 0.11 0.07 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