Gaussian 09 GINC-KIMIK2030 CBGUSER 000285254 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.1353999999999 0 1 AuxInfo=1/0/N:14,15,16,12,13,17,9,10,8,18,11,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,5.3,6.3,10.3,14.2,15.1/rA:33OOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s2s8;s3s8;s1s2;s3s9;s5s10;s11;s11;s13;s6s16;s4s7s17;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30482.inp" -scrdir="/scratch/" chk=000285254.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 000285254 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 8 11 9 11 10 12 18 6 13 31 17 18 32 33 9 10 19 12 20 13 21 14 15 22 23 16 24 25 26 27 28 29 17 30 18 1.4303 1.4601 1.4336 1.458 1.4531 1.4547 1.2213 1.3466 1.4025 1.0141 1.3737 1.39 1.0064 1.0076 1.5562 1.5476 1.1064 1.535 1.1056 1.4912 1.1172 1.5137 1.5115 1.1048 1.1007 1.3963 1.0969 1.0967 1.1015 1.1004 1.0984 1.0965 1.4303 1.0745 1.4851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 9 10 6 6 13 5 18 18 32 1 1 1 9 9 10 2 2 2 8 8 12 3 3 3 8 8 13 1 1 1 2 2 14 3 3 3 9 9 22 5 5 10 11 11 11 24 24 25 11 11 11 27 27 28 13 13 17 6 6 16 4 4 7 1 2 3 5 5 5 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 11 11 12 13 31 31 17 32 33 33 9 10 19 10 19 19 8 12 20 12 20 20 8 13 21 13 21 21 2 14 15 14 15 15 9 22 23 22 23 23 10 16 16 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 16 18 18 7 17 17 110.2117 110.1932 110.2441 111.8797 122.1266 125.9936 106.0768 123.0056 119.6975 117.2579 105.1513 110.3217 105.1917 105.5551 116.0459 114.2087 104.9263 111.1946 104.8247 105.6542 115.8191 114.1148 107.3384 108.3025 104.1167 112.8842 111.9447 111.7079 103.9878 110.1902 107.6471 110.4271 107.3956 116.4195 107.7462 104.3915 107.2467 112.8694 113.142 110.8514 121.9276 106.3752 131.6841 111.3103 111.3405 111.5031 108.1313 107.1563 107.1873 110.8644 110.9352 111.8504 107.218 107.3197 108.4627 105.4826 129.0411 125.4752 110.1853 125.0418 124.7716 120.2868 122.858 116.8539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 11 8 8 8 11 11 11 9 9 9 12 12 12 10 10 10 13 31 6 6 31 31 5 5 32 32 33 33 1 1 1 10 10 10 19 19 19 1 1 1 9 9 9 19 19 19 2 2 2 8 8 8 20 20 20 3 3 8 8 21 21 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 14 14 14 5 5 10 10 13 13 30 30 6 6 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 8 8 8 11 11 11 9 9 9 11 11 11 10 10 10 12 12 12 6 6 13 13 13 13 17 17 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 10 19 2 14 15 8 12 20 1 14 15 8 13 21 9 22 23 17 17 10 16 10 16 16 18 4 17 4 17 2 12 20 2 12 20 2 12 20 3 13 21 3 13 21 3 13 21 3 22 23 3 22 23 3 22 23 5 16 5 16 5 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 17 30 17 30 6 18 6 18 4 7 4 7 14.113 -99.2493 137.1311 -22.9373 95.4111 -136.6758 -14.839 98.9194 -137.306 23.2302 -94.9552 137.1485 18.5416 -103.6229 137.3713 -18.9677 -139.192 103.1342 0.1319 -179.9048 -179.037 -0.2092 1.0013 179.8291 -0.004 -179.609 -178.686 1.7154 -1.021 179.3804 0.4236 -117.175 115.4564 117.0937 -0.5049 -127.8735 -115.3307 127.0707 -0.2979 102.5267 -138.2074 -11.1298 -10.5774 108.6886 -124.2338 -139.251 -19.9851 107.0925 -101.8675 12.8543 139.7522 11.4338 126.1556 -106.9465 139.8226 -105.4556 21.4423 -12.0742 169.4318 -130.7807 50.7253 102.0166 -76.4775 59.468 -179.7994 -60.1359 173.7846 -65.4828 54.1808 -63.4452 57.2874 176.9509 42.0089 161.0205 -77.7329 -69.428 49.5836 170.8302 166.2357 -74.7528 46.4938 0.1916 -179.4512 178.8595 -0.7833 -0.1212 179.4852 179.5382 -0.8555 173.4518 -6.9608 -6.0968 173.4905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8399 LenP2D= 27598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.22D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00427 0.00502 0.00610 0.00820 0.00958 0.01421 0.01463 0.01523 0.01734 0.01793 0.01824 0.01861 0.01940 0.02686 0.04068 0.04149 0.04772 0.04853 0.05013 0.05086 0.05479 0.05727 0.05843 0.05859 0.05867 0.05908 0.06115 0.06211 0.06420 0.07811 0.08233 0.08808 0.09513 0.09910 0.11049 0.11257 0.14180 0.14668 0.15160 0.15845 0.15914 0.15999 0.16000 0.16004 0.16010 0.16045 0.16058 0.16388 0.18010 0.19569 0.21355 0.22192 0.23797 0.24443 0.24657 0.25076 0.25653 0.26147 0.28400 0.30521 0.31236 0.31851 0.32033 0.32979 0.33077 0.33130 0.33347 0.33553 0.33595 0.33646 0.33814 0.33928 0.34038 0.34071 0.34134 0.34660 0.35237 0.35642 0.35850 0.36728 0.38198 0.38516 0.40800 0.42898 0.45300 0.46386 0.46511 0.46779 0.47578 0.50904 0.53074 0.88876 RFO step: Lambda=-3.84889115D-07. 1 2 3 0.00150381 0.00000124 0.00000000 0.00000079 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.76632 2.82049 2.77672 2.81467 2.81636 2.80999 2.39897 2.60452 2.62389 1.92792 2.59871 2.61083 1.92876 1.92410 2.97078 2.93792 2.08015 2.91329 2.08262 2.85773 2.08596 2.90177 2.88374 2.07886 2.09685 2.65274 2.08635 2.08637 2.08476 2.08147 2.08466 2.08477 2.70090 2.05366 2.82053 1.90862 1.91197 1.84209 1.97877 2.11196 2.19192 1.80831 2.09266 2.07906 2.11147 1.84417 1.97781 1.86823 1.83086 1.98650 1.95577 1.83913 1.99162 1.86259 1.83211 1.98153 1.95644 1.85007 1.90701 1.85175 1.98120 1.91951 1.94718 1.82297 1.93453 1.88378 1.93545 1.88728 1.99126 1.85325 1.87412 1.91808 1.96402 1.92681 1.92523 2.09305 1.84823 2.34099 1.91517 1.91393 1.93641 1.89557 1.90302 1.89918 1.91760 1.91915 1.92126 1.90332 1.90363 1.89861 1.83950 2.25025 2.19330 1.94993 2.11589 2.21735 2.16053 2.12801 1.99465 0.26816 -1.72695 2.39122 -0.41120 1.67414 -2.41675 -0.23836 1.76216 -2.35012 0.39892 -1.68580 2.40201 0.59098 -1.55014 2.63159 -0.61510 -2.71981 1.46895 0.00919 3.11768 -3.10976 -0.00798 0.06672 -3.11469 -0.00685 3.14030 3.14066 -0.00090 0.00014 -3.14141 -0.01848 -2.12690 2.01366 2.07597 -0.03245 -2.17507 -2.06332 2.11145 -0.03117 1.66773 -2.52213 -0.32681 -0.33534 1.75799 -2.32988 -2.49896 -0.40563 1.78969 -1.61375 0.43179 2.59111 0.39089 2.43644 -1.68743 2.54963 -1.68802 0.47130 -0.43763 2.75732 -2.49831 0.69665 1.60435 -1.48387 1.07854 -3.12392 -1.02549 3.09502 -1.10743 0.99099 -1.05215 1.02858 3.12700 0.96625 3.06125 -1.13046 -0.99644 1.09856 -3.09315 3.12458 -1.06360 1.02787 0.00321 -3.12179 3.09672 -0.02829 0.00236 3.13799 3.12807 -0.01948 3.12424 -0.01739 -0.01089 3.13067 -0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00004 0.00004 0.00003 -0.00003 -0.00002 -0.00005 -0.00001 -0.00006 -0.00007 -0.00002 0.00004 -0.00003 0.00001 0.00000 0.00002 -0.00005 0.00002 0.00000 -0.00003 -0.00015 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00005 0.00000 -0.00002 0.00000 0.00012 -0.00004 -0.00008 -0.00019 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 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-0.00014 -0.00036 0.00010 0.00013 0.00014 0.00014 0.00002 0.00000 -0.00004 0.00004 0.00006 -0.00007 -0.00013 0.00004 0.00009 0.00043 -0.00060 0.00016 0.00018 -0.00031 0.00013 0.00097 0.00084 0.00094 -0.00167 -0.00176 -0.00169 -0.00121 -0.00125 -0.00116 0.00176 0.00182 0.00168 -0.00019 -0.00021 -0.00014 0.00039 0.00044 0.00052 0.00023 0.00085 -0.00014 -0.00025 -0.00080 -0.00092 -0.00011 0.00013 0.00017 0.00027 -0.00042 -0.00031 0.00015 0.00036 -0.00015 0.00013 0.00034 -0.00017 0.00040 0.00062 0.00011 -0.00005 -0.00014 -0.00001 -0.00009 -0.00018 -0.00005 -0.00036 -0.00045 -0.00032 -0.00038 -0.00031 -0.00037 -0.00045 -0.00038 -0.00044 -0.00012 -0.00005 -0.00010 0.00103 0.00119 0.00114 0.00131 0.00094 0.00111 0.00137 0.00123 0.00123 0.00106 0.00091 0.00092 0.00129 0.00114 0.00115 0.00128 0.00134 0.00123 0.00158 0.00164 0.00153 0.00140 0.00146 0.00135 0.00016 0.00002 0.00001 -0.00013 -0.00003 -0.00029 0.00010 -0.00016 0.00020 0.00010 0.00049 0.00038 2.76630 2.82066 2.77686 2.81480 2.81642 2.80994 2.39919 2.60473 2.62386 1.92789 2.59870 2.61066 1.92878 1.92396 2.97047 2.93784 2.08027 2.91325 2.08264 2.85768 2.08603 2.90180 2.88378 2.07891 2.09671 2.65252 2.08629 2.08636 2.08466 2.08138 2.08464 2.08472 2.70089 2.05360 2.82044 1.90840 1.91168 1.84220 1.97913 2.11200 2.19155 1.80773 2.09230 2.07910 2.11178 1.84416 1.97774 1.86798 1.83100 1.98660 1.95587 1.83913 1.99141 1.86231 1.83217 1.98161 1.95678 1.84996 1.90696 1.85172 1.98130 1.91961 1.94716 1.82264 1.93462 1.88380 1.93550 1.88742 1.99126 1.85329 1.87421 1.91799 1.96393 1.92695 1.92516 2.09294 1.84814 2.34118 1.91503 1.91357 1.93650 1.89570 1.90316 1.89932 1.91762 1.91914 1.92121 1.90336 1.90369 1.89854 1.83938 2.25029 2.19339 1.95036 2.11530 2.21752 2.16070 2.12770 1.99478 0.26912 -1.72611 2.39216 -0.41287 1.67239 -2.41844 -0.23957 1.76090 -2.35129 0.40068 -1.68398 2.40369 0.59078 -1.55035 2.63145 -0.61471 -2.71936 1.46947 0.00941 3.11853 -3.10989 -0.00824 0.06592 -3.11560 -0.00696 3.14043 3.14082 -0.00062 -0.00027 3.14146 -0.01834 -2.12654 2.01351 2.07610 -0.03211 -2.17524 -2.06291 2.11207 -0.03106 1.66768 -2.52227 -0.32682 -0.33543 1.75781 -2.32993 -2.49932 -0.40608 1.78937 -1.61413 0.43148 2.59074 0.39044 2.43605 -1.68787 2.54951 -1.68806 0.47120 -0.43661 2.75852 -2.49717 0.69796 1.60530 -1.48276 1.07991 -3.12269 -1.02426 3.09608 -1.10652 0.99191 -1.05087 1.02972 3.12815 0.96754 3.06259 -1.12923 -0.99485 1.10020 -3.09162 3.12599 -1.06214 1.02922 0.00337 -3.12177 3.09673 -0.02842 0.00233 3.13770 3.12817 -0.01964 3.12444 -0.01730 -0.01040 3.13105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000031 0.006415 0.001504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.470083e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 8 11 9 11 10 12 18 6 13 31 17 18 32 33 9 10 19 12 20 13 21 14 15 22 23 16 24 25 26 27 28 29 17 30 18 1.4639 1.4925 1.4694 1.4895 1.4904 1.487 1.2695 1.3783 1.3885 1.0202 1.3752 1.3816 1.0207 1.0182 1.5721 1.5547 1.1008 1.5416 1.1021 1.5122 1.1038 1.5356 1.526 1.1001 1.1096 1.4038 1.104 1.1041 1.1032 1.1015 1.1032 1.1032 1.4293 1.0867 1.4926 -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 = -0.0001|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 9 10 6 6 13 5 18 18 32 1 1 1 9 9 10 2 2 2 8 8 12 3 3 3 8 8 13 1 1 1 2 2 14 3 3 3 9 9 22 5 5 10 11 11 11 24 24 25 11 11 11 27 27 28 13 13 17 6 6 16 4 4 7 1 2 3 5 5 5 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 11 11 12 13 31 31 17 32 33 33 9 10 19 10 19 19 8 12 20 12 20 20 8 13 21 13 21 21 2 14 15 14 15 15 9 22 23 22 23 23 10 16 16 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 16 18 18 7 17 17 109.356 109.5479 105.5441 113.375 121.0066 125.588 103.6086 119.9006 119.1211 120.9782 105.6632 113.3203 107.0417 104.9003 113.8181 112.0575 105.3743 114.1112 106.7184 104.9724 113.5332 112.0959 106.0011 109.2639 106.0973 113.5146 109.9797 111.565 104.4486 110.8403 107.9327 110.8932 108.1331 114.0908 106.1836 107.3794 109.898 112.5303 110.3984 110.3073 119.9228 105.8957 134.1287 109.7311 109.6601 110.948 108.6082 109.0353 108.8149 109.8703 109.959 110.08 109.0522 109.07 108.7821 105.3956 128.93 125.6671 111.7226 121.2316 127.045 123.7892 121.9257 114.2851 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 8 8 8 11 11 11 9 9 9 12 12 12 10 10 10 13 31 6 6 31 31 5 5 32 32 33 33 1 1 1 10 10 10 19 19 19 1 1 1 9 9 9 19 19 19 2 2 2 8 8 8 20 20 20 3 3 8 8 21 21 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 14 14 14 5 5 10 10 13 13 30 30 6 6 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 8 8 8 11 11 11 9 9 9 11 11 11 10 10 10 12 12 12 6 6 13 13 13 13 17 17 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 10 19 2 14 15 8 12 20 1 14 15 8 13 21 9 22 23 17 17 10 16 10 16 16 18 4 17 4 17 2 12 20 2 12 20 2 12 20 3 13 21 3 13 21 3 13 21 3 22 23 3 22 23 3 22 23 5 16 5 16 5 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 17 30 17 30 6 18 6 18 4 7 4 15.3642 -98.9467 137.0067 -23.56 95.9214 -138.4694 -13.6569 100.9641 -134.6521 22.8567 -96.589 137.6251 33.8605 -88.8166 150.7789 -35.2428 -155.8335 84.1645 0.5265 178.6298 -178.176 -0.4575 3.823 -178.4584 -0.3926 179.926 179.9464 -0.0515 0.0082 180.0103 -1.0591 -121.8625 115.3743 118.9444 -1.859 -124.6222 -118.2194 120.9772 -1.786 95.554 -144.5072 -18.7248 -19.2135 100.7254 -133.4922 -143.1796 -23.2407 102.5416 -92.4611 24.7398 148.4595 22.3965 139.5975 -96.6828 146.0828 -96.7162 27.0035 -25.0745 157.9831 -143.1424 39.9152 91.9227 -85.0197 61.7956 -178.9872 -58.7565 177.3318 -63.451 56.7797 -60.284 58.9333 179.164 55.3623 175.3969 -64.7704 -57.0915 62.943 -177.2243 179.0254 -60.94 58.8927 0.184 -178.8656 177.4289 -1.6208 0.135 179.7938 179.225 -1.1163 179.0055 -0.9966 -0.6237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:14,15,16,12,13,17,9,10,8,18,11,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,5.3,6.3,10.3,14.2,15.1/rA:33OOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s2s8;s3s8;s1s2;s3s9;s5s10;s11;s11;s13;s6s16;s4s7s17;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299290 0.000000 3.266112 3.271256 0.000000 6.856993 8.248060 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0.000000 3.776175 4.662407 2.448503 4.353463 1.388503 2.312147 4.626734 2.565144 3.402969 1.512243 4.766393 3.115635 0.000000 2.493255 2.491530 3.310717 9.144421 5.875313 7.203923 9.710722 3.278202 3.290243 3.574269 1.535551 3.628720 5.084567 0.000000 2.441093 2.441717 4.997537 9.431380 7.217594 8.377031 10.510755 3.606708 3.608267 4.761034 1.526011 4.779753 6.101227 2.568968 0.000000 4.410624 5.524649 3.809394 3.025616 2.228497 2.321373 3.781191 3.242809 4.227249 2.685814 5.613812 4.250279 1.403769 6.166232 6.770872 0.000000 5.773151 6.682332 4.573171 2.417294 2.163928 1.375177 2.415105 4.536342 5.301376 3.756214 6.893419 5.015423 2.253582 7.327455 8.121107 1.429254 0.000000 7.011458 7.983109 6.056454 1.269482 3.599993 2.499464 1.381593 5.811478 6.590047 5.188257 8.207710 6.406532 3.710995 8.739643 9.342475 2.615495 1.492560 0.000000 2.073430 3.187519 3.330505 5.325731 3.958864 4.741680 6.476752 1.100767 2.254052 2.216767 3.234538 3.256937 2.641225 4.285290 4.142460 2.805266 4.166651 5.258152 0.000000 3.165993 2.074925 3.335001 6.832661 4.694426 5.586668 7.543129 2.251558 1.102073 3.289420 3.222848 2.206677 3.865063 4.290558 4.119404 4.417186 5.418420 6.558186 2.456839 0.000000 2.559042 3.970099 2.086124 6.136634 3.065972 4.239705 6.599056 2.192772 3.318276 1.103843 3.458689 3.262932 2.175422 3.386832 4.790786 3.205105 4.263831 5.651767 2.841963 4.223473 0.000000 4.077760 2.631908 2.097264 8.110122 4.342802 5.550358 8.104891 3.361980 2.210547 3.289461 3.591619 1.100083 4.140018 3.575302 4.912744 5.329806 6.032539 7.429414 4.233644 2.823377 4.016445 0.000000 4.275097 3.413509 2.136691 6.506097 3.119514 4.097184 6.455524 3.034106 2.190968 2.823364 4.378640 1.109603 3.011899 4.728332 5.718837 3.982639 4.504323 5.807745 3.532289 2.391926 3.846872 1.813469 0.000000 2.757817 3.443311 3.989611 9.419234 6.332864 7.631535 10.072394 3.805844 4.173563 4.002605 2.172910 4.558023 5.490163 1.104047 2.827061 6.495750 7.690691 9.069448 4.718452 5.171842 3.518097 4.601052 5.630931 0.000000 3.445369 2.769250 3.994341 10.118248 6.695105 8.045203 10.610689 4.173113 3.835584 4.515937 2.172009 4.080725 6.004664 1.104059 2.815529 7.131509 8.250821 9.679763 5.180678 4.744802 4.418663 3.732939 5.184156 1.793258 0.000000 2.751860 2.735727 2.392659 8.632034 5.002646 6.363912 8.972143 3.081163 3.087369 2.927699 2.187759 2.980196 4.392081 1.103208 3.519889 5.609641 6.642217 8.100058 4.166507 4.172643 2.770658 2.944458 4.052493 1.797355 1.794897 0.000000 2.643234 2.659257 5.411783 9.112456 7.379724 8.429681 10.362017 3.626965 3.630554 5.008572 2.164381 5.018806 6.184077 3.511204 1.101464 6.659851 8.029217 9.142597 3.888678 3.864637 5.180774 5.279569 5.817888 3.819902 3.819740 4.338043 0.000000 3.406846 2.709623 5.496109 10.372657 7.914978 9.122508 11.351257 4.433182 4.102457 5.517811 2.166779 5.138877 6.896884 2.832991 1.103156 7.662311 8.967703 10.227718 5.050403 4.567417 5.591462 5.040529 6.103841 3.203194 2.631013 3.831319 1.795398 0.000000 2.725035 3.408239 5.509136 9.726545 7.636452 8.788489 10.883007 4.113836 4.443030 5.127172 2.168361 5.545605 6.480265 2.818983 1.103210 7.104751 8.486346 9.685485 4.604558 5.036803 4.925885 5.727938 6.512147 2.628211 3.162391 3.829158 1.795642 1.793798 0.000000 4.249164 5.600256 4.457871 2.917928 3.292611 3.358834 4.309506 3.263831 4.412809 3.148864 5.583764 4.789780 2.251401 6.329942 6.548478 1.086750 2.243903 2.978170 2.525264 4.500921 3.567175 5.885822 4.622033 6.584043 7.327044 5.947019 6.306133 7.511894 6.820598 0.000000 5.277496 5.564693 2.490629 5.555376 1.020212 2.095013 4.856211 4.137799 4.389087 2.779395 5.852942 3.302571 2.148842 5.716539 7.347313 3.217411 3.138311 4.517928 4.552282 4.931985 3.263601 3.959948 3.003905 6.222120 6.432006 4.736235 7.629661 7.938240 7.791379 4.256800 0.000000 8.242587 8.920948 6.470892 3.241029 3.734431 2.359730 1.020653 6.959825 7.495586 6.013710 9.260358 6.886939 4.529411 9.542610 10.563806 3.977676 2.549021 2.087204 6.663500 7.543106 6.478189 7.752671 6.156425 9.939059 10.396291 8.720734 10.503142 11.349114 10.963619 4.711580 4.306021 0.000000 9.063588 9.915268 7.800076 2.588411 5.135567 3.792215 1.018190 7.828191 8.484582 7.107657 10.218150 8.130464 5.598460 10.681113 11.390115 4.655630 3.356669 2.077184 7.306256 8.396633 7.554350 9.079206 7.398381 11.027319 11.591296 9.964828 11.190407 12.249470 11.751498 5.047015 5.868313 1.774328 0.000000 1.1723731 0.1852967 0.1729867 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8368 LenP2D= 27499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.36D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -891.857107917530 -891.431539895720 0.425568021809 -891.967262103883 -0.535722208163 -892.148964074268 -0.181701970385 -892.147882560397 0.001081513872 -892.188634689283 -0.040752128887 -892.189505835549 -0.000871146266 -892.189590541409 -0.000084705860 -892.189622409825 -0.000031868416 -892.189702374028 -0.000079964203 -892.189700685990 0.000001688039 -892.189703082159 -0.000002396169 -892.189703063674 0.000000018485 -892.189703098049 -0.000000034374 -892.189703100585 -0.000000002537 -892.189703100776 -0.000000000191 -892.189703100805 -0.000000000029 -892.189703100847 -0.000000000041 -892.189703101 18 8.889812503256e+02 -4.825525178496e+03 1.674742339546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.52761325e-01 -5.34642585e-01 -1.28178591e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005701379 0.016514756 0.017423082 0.021667070 -0.012379155 0.002028482 0.001827891 0.010305668 -0.017204023 0.008636356 0.014239715 0.068755106 0.019488671 0.008798738 0.018335783 -0.035228382 -0.004928918 -0.001610195 0.006698826 -0.001350964 -0.006647009 -0.010732477 0.004810274 0.005124154 -0.005548150 -0.013500862 -0.004773147 -0.006984632 0.008885325 -0.001334318 0.005641663 0.001654314 0.004241547 -0.003155504 -0.007570875 -0.009698769 -0.006830162 -0.000384062 -0.001925878 0.002550923 0.007378216 -0.011469921 0.009823854 0.001069952 0.007323607 -0.004714367 -0.003621850 -0.006942672 0.010861029 0.000354401 -0.005702701 -0.017179567 -0.012788495 -0.058905155 -0.002953268 -0.002868017 -0.007604874 -0.006611877 0.002929476 -0.002492735 -0.002313276 -0.006229113 0.009052907 0.000968503 -0.008260721 0.004506825 0.000716962 -0.007980644 0.000999424 0.001094902 0.003926125 0.003404639 0.005123356 -0.002109217 -0.000113397 -0.002288933 -0.001157248 -0.000128986 -0.003403617 -0.001469054 -0.000787106 0.002533519 -0.000549161 -0.003672036 0.001025098 0.004969938 -0.000800246 0.002733894 0.002756848 0.008064022 0.001531055 -0.000698975 -0.004173562 0.005162166 -0.002001899 -0.012662760 -0.005842905 0.001255483 0.009389912 0.068755106 0.012331530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.208072450407 -892.208079572047 -0.000007121640 -892.208078307306 0.000001264741 -892.208079766893 -0.000001459587 -892.208079799169 -0.000000032276 -892.208079804100 -0.000000004931 -892.208079805494 -0.000000001394 -892.208079805521 -0.000000000027 -892.208079805506 0.000000000015 -892.208079806 9 8.881622232381e+02 -4.799390337885e+03 1.662206807967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794458 -18.782461 -18.780468 -18.729729 -14.087943 -14.043350 -14.014959 -10.014554 -10.006526 -9.984794 -9.981269 -9.979314 -9.965270 -9.964250 -9.943268 -9.917760 -9.892176 -9.889676 -0.999762 -0.983179 -0.960761 -0.939589 -0.912168 -0.825776 -0.773842 -0.752725 -0.738158 -0.688190 -0.680228 -0.635070 -0.612283 -0.589356 -0.568646 -0.552988 -0.534796 -0.518662 -0.501951 -0.482538 -0.469594 -0.450624 -0.447104 -0.434450 -0.421659 -0.410666 -0.405280 -0.404573 -0.393215 -0.390645 -0.382830 -0.365531 -0.353620 -0.351372 -0.344127 -0.343886 -0.342242 -0.324552 -0.310951 -0.305137 -0.288624 -0.263907 -0.247735 -0.244291 -0.239097 -0.232796 -0.223461 -0.217510 -0.202532 -0.067931 -0.031375 0.019610 0.029458 0.044028 0.062268 0.069421 0.069924 0.072624 0.083998 0.091277 0.102017 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85927 0.94661 0.93186 0.93725 1.20343 1.26243 0.16749 0.42260 0.41534 1.13243 0.85928 0.94775 0.92409 0.99832 1.05558 1.34898 0.25192 0.28463 0.47106 1.13246 0.85931 0.94953 0.91826 1.30011 0.99984 1.09029 0.46776 0.21962 0.34065 1.13252 0.85920 0.97349 0.85949 1.31175 1.03678 1.02558 0.46573 0.38762 0.21640 1.15925 0.83099 0.83812 0.75695 0.92762 1.12094 1.02500 0.12622 0.41913 0.22140 1.16000 0.83005 0.90101 0.81692 0.88872 0.91939 1.02539 0.07781 0.29978 0.16017 1.15912 0.83131 0.82623 0.72803 0.97609 1.17278 0.99466 0.20224 0.53147 0.20133 1.17447 0.81394 0.74755 0.56606 0.80884 0.80825 0.93015 0.05516 0.04683 0.20210 1.17447 0.81399 0.74843 0.54821 0.71010 0.93362 0.90289 0.04413 0.17093 0.08273 1.17442 0.81386 0.73947 0.62773 0.87093 0.93578 0.75661 0.02472 0.17956 0.05795 1.17475 0.81380 0.77806 0.41464 0.80125 0.70328 0.89280 -0.01908 0.04046 0.05897 1.17443 0.81410 0.74813 0.62447 0.94944 0.73353 0.90442 0.20220 0.06737 0.13159 1.17436 0.81406 0.75984 0.33799 0.90192 0.83315 0.84145 -0.18784 0.21527 -0.09475 1.17421 0.81429 0.72694 0.69120 0.93834 0.90989 0.88051 0.22039 0.18115 0.14907 1.17421 0.81426 0.72855 0.68915 0.89201 0.93577 0.89991 0.16461 0.21463 0.17935 1.17428 0.81409 0.74337 0.58292 0.88165 0.81322 0.95375 0.07181 0.23946 0.22052 1.17437 0.81400 0.77119 0.38617 0.92526 0.82848 0.83645 0.00570 0.24166 -0.03274 1.17453 0.81402 0.79080 0.23273 0.88215 0.74194 0.86540 0.13808 0.16169 0.04848 0.51643 0.22475 0.51570 0.23460 0.50978 0.21164 0.51095 0.23337 0.51303 0.27033 0.50751 0.27352 0.50744 0.27415 0.50692 0.22271 0.50777 0.25101 0.50727 0.27197 0.50727 0.27236 0.50735 0.20468 0.48352 0.16418 0.48462 0.16752 0.48876 0.17978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.278710 -0.274049 -0.277843 -0.268559 -0.425631 -0.079232 -0.623250 -0.153337 -0.129517 -0.181031 0.341069 -0.349688 0.404552 -0.685984 -0.692450 -0.495076 0.049454 0.150179 0.258823 0.249700 0.278577 0.255677 0.216642 0.218971 0.218407 0.270370 0.241212 0.220756 0.220369 0.287971 0.352308 0.347860 0.331462 0.00000 7.08877287e-01 -3.95849486e-01 -1.38113256e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8018 -1.0061 -3.5105 4.0721 -101.4153 -105.3412 -112.7239 5.2089 13.8124 -0.8720 5.0782 1.1523 -6.2305 5.2089 13.8124 -0.8720 -90.3390 -40.3739 -60.8080 -7.3727 -7.8108 -72.5214 26.0096 -22.7448 -15.6727 4.4503 -5512.8484 -428.1307 -905.3806 215.5007 349.8337 32.8246 -41.3503 206.5842 -43.2460 -1243.4857 -1443.6263 -217.7684 -28.1850 17.1245 0.7653 0 -892.2080798 5.948E-9 5.374E-5 3.7754936,0.8567105,-4.6322042,3.8727155,10.2691699,-0.6483314 C01 [X(C11H15N3O4)] 0.7088773 -0.3958495 -1.3811326 @ -0.000057102 -0.000054212 0.000011715 -0.000022076 -0.000027958 0.000050544 -0.000002876 -0.000018310 0.000020205 0.000035589 0.000017472 0.000033542 -0.000036387 -0.000020844 0.000126642 -0.000236765 -0.000061201 -0.000104284 -0.000047960 0.000001042 0.000039216 0.000043575 -0.000103369 -0.000106276 -0.000121351 0.000078589 0.000014423 0.000052498 0.000004514 0.000040197 0.000063328 0.000053062 -0.000086679 0.000038819 0.000025277 0.000021083 0.000020844 -0.000013543 0.000084932 -0.000051718 -0.000004374 -0.000020794 -0.000010590 0.000012288 0.000015315 0.000062594 0.000041223 -0.000052590 0.000171779 0.000054350 0.000026119 -0.000072270 -0.000039502 -0.000182811 -0.000006625 0.000024616 0.000051701 0.000041873 -0.000022917 0.000006383 -0.000006543 0.000019793 -0.000024410 -0.000005682 0.000004963 -0.000014211 0.000019375 0.000031167 -0.000002815 0.000000430 -0.000027157 0.000010996 -0.000009038 -0.000019778 0.000022089 0.000012881 0.000008369 0.000027002 0.000016763 -0.000001965 -0.000017599 0.000007158 0.000013821 0.000012481 -0.000003275 -0.000021862 0.000011840 0.000010189 -0.000006416 -0.000026623 0.000007171 0.000037210 0.000025825 0.000024494 0.000006189 0.000005364 0.000060898 0.000009464 -0.000018523 238.1353999999999 AuxInfo=1/0/N:14,15,16,12,13,17,9,10,8,18,11,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,5.3,6.3,10.3,14.2,15.1/rA:33OOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s2s8;s3s8;s1s2;s3s9;s5s10;s11;s11;s13;s6s16;s4s7s17;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000285254 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1353999999999 0 1 AuxInfo=1/0/N:14,15,16,12,13,17,9,10,8,18,11,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,5.3,6.3,10.3,14.2,15.1/rA:33OOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s2s8;s3s8;s1s2;s3s9;s5s10;s11;s11;s13;s6s16;s4s7s17;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31119.inp" -scrdir="/scratch/" chk=000285254-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 000285254 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000082 0.054798 0.018384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.492545e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.8132561317 210 492 210 67 67 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:14,15,16,12,13,17,9,10,8,18,11,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,5.3,6.3,10.3,14.2,15.1/rA:33OOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s2s8;s3s8;s1s2;s3s9;s5s10;s11;s11;s13;s6s16;s4s7s17;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357014 0.000000 3.272513 3.246151 0.000000 7.160119 8.293156 6.765672 0.000000 4.990650 5.544136 2.762612 4.575053 0.000000 6.085821 6.716815 4.121101 3.654284 1.378250 0.000000 8.176761 8.996370 6.793724 2.339062 4.117954 2.775141 0.000000 1.463875 2.419778 2.432198 6.070015 3.769264 4.813950 6.924927 0.000000 2.420118 1.469376 2.421909 6.958774 4.258144 5.345512 7.569106 1.572072 0.000000 2.522270 3.449791 1.490355 5.711135 2.511906 3.723893 6.138292 1.554679 2.478984 0.000000 1.492537 1.489458 3.475722 8.452349 5.789168 7.007495 9.295389 2.412239 2.417048 3.357383 0.000000 3.466555 2.527151 1.486982 7.041011 3.479522 4.666780 7.161364 2.469890 1.541644 2.370661 3.383572 0.000000 3.776175 4.662407 2.448503 4.353463 1.388502 2.312147 4.626733 2.565145 3.402970 1.512243 4.766393 3.115635 0.000000 2.493255 2.491530 3.310717 9.144421 5.875313 7.203923 9.710722 3.278202 3.290244 3.574270 1.535552 3.628720 5.084567 0.000000 2.441093 2.441716 4.997537 9.431380 7.217594 8.377030 10.510754 3.606708 3.608266 4.761033 1.526011 4.779753 6.101227 2.568968 0.000000 4.410624 5.524649 3.809394 3.025617 2.228497 2.321373 3.781190 3.242809 4.227249 2.685814 5.613812 4.250279 1.403769 6.166232 6.770871 0.000000 5.773151 6.682333 4.573171 2.417294 2.163929 1.375178 2.415104 4.536343 5.301376 3.756214 6.893419 5.015424 2.253582 7.327456 8.121107 1.429254 0.000000 7.011458 7.983109 6.056454 1.269481 3.599994 2.499465 1.381592 5.811478 6.590047 5.188257 8.207709 6.406533 3.710996 8.739643 9.342475 2.615496 1.492560 0.000000 2.073429 3.187519 3.330505 5.325732 3.958864 4.741680 6.476752 1.100767 2.254053 2.216767 3.234537 3.256937 2.641225 4.285290 4.142460 2.805266 4.166652 5.258152 0.000000 3.165993 2.074924 3.335002 6.832661 4.694426 5.586668 7.543129 2.251558 1.102073 3.289420 3.222848 2.206677 3.865063 4.290558 4.119403 4.417186 5.418420 6.558186 2.456839 0.000000 2.559042 3.970099 2.086124 6.136635 3.065972 4.239705 6.599055 2.192772 3.318276 1.103843 3.458689 3.262931 2.175422 3.386832 4.790786 3.205105 4.263832 5.651767 2.841962 4.223473 0.000000 4.077760 2.631909 2.097264 8.110123 4.342801 5.550357 8.104890 3.361979 2.210547 3.289461 3.591619 1.100083 4.140018 3.575302 4.912743 5.329806 6.032540 7.429414 4.233644 2.823377 4.016445 0.000000 4.275097 3.413509 2.136691 6.506098 3.119513 4.097184 6.455524 3.034106 2.190967 2.823364 4.378639 1.109603 3.011899 4.728333 5.718837 3.982639 4.504323 5.807746 3.532289 2.391926 3.846871 1.813469 0.000000 2.757818 3.443311 3.989611 9.419235 6.332864 7.631535 10.072394 3.805844 4.173564 4.002605 2.172910 4.558023 5.490163 1.104046 2.827060 6.495750 7.690691 9.069449 4.718452 5.171842 3.518097 4.601052 5.630931 0.000000 3.445370 2.769250 3.994341 10.118249 6.695105 8.045203 10.610689 4.173113 3.835585 4.515937 2.172010 4.080725 6.004665 1.104059 2.815529 7.131508 8.250822 9.679764 5.180678 4.744803 4.418663 3.732939 5.184156 1.793257 0.000000 2.751860 2.735727 2.392659 8.632035 5.002646 6.363912 8.972143 3.081163 3.087369 2.927699 2.187759 2.980196 4.392081 1.103208 3.519888 5.609641 6.642218 8.100058 4.166507 4.172643 2.770658 2.944458 4.052493 1.797355 1.794898 0.000000 2.643234 2.659257 5.411783 9.112457 7.379724 8.429680 10.362017 3.626965 3.630554 5.008572 2.164381 5.018806 6.184077 3.511204 1.101464 6.659851 8.029217 9.142597 3.888678 3.864637 5.180774 5.279569 5.817888 3.819902 3.819739 4.338043 0.000000 3.406846 2.709623 5.496109 10.372657 7.914978 9.122508 11.351256 4.433181 4.102457 5.517810 2.166779 5.138877 6.896884 2.832990 1.103156 7.662310 8.967704 10.227718 5.050403 4.567416 5.591462 5.040528 6.103841 3.203194 2.631012 3.831319 1.795398 0.000000 2.725036 3.408239 5.509137 9.726546 7.636453 8.788489 10.883007 4.113836 4.443031 5.127173 2.168362 5.545606 6.480265 2.818983 1.103211 7.104752 8.486346 9.685486 4.604558 5.036804 4.925885 5.727938 6.512147 2.628211 3.162391 3.829159 1.795642 1.793798 0.000000 4.249164 5.600255 4.457871 2.917928 3.292612 3.358834 4.309506 3.263831 4.412809 3.148864 5.583763 4.789780 2.251402 6.329942 6.548478 1.086750 2.243903 2.978170 2.525264 4.500921 3.567175 5.885822 4.622033 6.584043 7.327044 5.947019 6.306133 7.511894 6.820598 0.000000 5.277496 5.564692 2.490629 5.555376 1.020211 2.095013 4.856211 4.137799 4.389087 2.779395 5.852942 3.302571 2.148841 5.716539 7.347312 3.217411 3.138311 4.517928 4.552282 4.931986 3.263600 3.959948 3.003906 6.222120 6.432007 4.736235 7.629661 7.938239 7.791379 4.256799 0.000000 8.242586 8.920947 6.470891 3.241029 3.734430 2.359730 1.020653 6.959825 7.495585 6.013710 9.260357 6.886939 4.529410 9.542610 10.563805 3.977675 2.549020 2.087204 6.663500 7.543105 6.478189 7.752671 6.156424 9.939059 10.396291 8.720734 10.503141 11.349114 10.963619 4.711580 4.306021 0.000000 9.063588 9.915268 7.800077 2.588412 5.135567 3.792216 1.018191 7.828191 8.484583 7.107657 10.218150 8.130465 5.598460 10.681114 11.390115 4.655631 3.356669 2.077185 7.306256 8.396634 7.554351 9.079206 7.398381 11.027319 11.591297 9.964829 11.190408 12.249470 11.751499 5.047016 5.868313 1.774328 0.000000 C11H15N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:14,15,16,12,13,17,9,10,8,18,11,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,5.3,6.3,10.3,14.2,15.1/rA:33OOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s2s8;s3s8;s1s2;s3s9;s5s10;s11;s11;s13;s6s16;s4s7s17;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1723731 0.1852967 0.1729867 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= 9591 NPrTT= 49251 LenC2= 8368 LenP2D= 27499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.36D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -891.883051988901 -891.291322999915 0.591728988987 -891.898330463491 -0.607007463577 -892.195820219773 -0.297489756282 -892.201063869332 -0.005243649559 -892.207511449188 -0.006447579855 -892.208038412997 -0.000526963810 -892.208121020082 -0.000082607085 -892.208152429362 -0.000031409280 -892.208167650471 -0.000015221109 -892.208172480862 -0.000004830390 -892.208054977698 0.000117503164 -892.208055448223 -0.000000470525 -892.208055580552 -0.000000132330 -892.208055840037 -0.000000259485 -892.208055871657 -0.000000031620 -892.208055872913 -0.000000001256 -892.208055873047 -0.000000000134 -892.208055873126 -0.000000000079 -892.208055873113 0.000000000013 -892.208055873 20 8.881623842778e+02 -4.799390929967e+03 1.662207233684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139779. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 2.34D+02 5.97D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 1.38D+02 2.49D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 7.41D-01 8.42D-02. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 3.48D-04 2.91D-03. 75 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 5.18D-08 1.83D-05. 7 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 5.51D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.55D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.341 -0.901 137.339 -9.833 -0.272 100.350 294.293 -2.299 290.788 -17.806 0.343 169.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2208.100S 2018-03-27T11:20:35.000+02:00 -18.79445 -18.78242 -18.78045 -18.72973 -14.08794 -14.04335 -14.01495 -10.01454 -10.00652 -9.98479 -9.98126 -9.97932 -9.96526 -9.96425 -9.94326 -9.91776 -9.89218 -9.88968 -0.99975 -0.98318 -0.96076 -0.93959 -0.91216 -0.82577 -0.77384 -0.75273 -0.73816 -0.68819 -0.68023 -0.63507 -0.61228 -0.58935 -0.56865 -0.55298 -0.53480 -0.51866 -0.50195 -0.48254 -0.46959 -0.45062 -0.44710 -0.43445 -0.42166 -0.41067 -0.40528 -0.40458 -0.39321 -0.39064 -0.38283 -0.36553 -0.35362 -0.35137 -0.34412 -0.34388 -0.34224 -0.32455 -0.31095 -0.30513 -0.28861 -0.26391 -0.24773 -0.24429 -0.23909 -0.23278 -0.22346 -0.21749 -0.20253 -0.06793 -0.03137 0.01962 0.02947 0.04404 0.06227 0.06943 0.06992 0.07264 0.08401 0.09129 0.10203 0.11086 0.11156 0.11491 0.12010 0.12427 0.12594 0.13361 0.14223 0.15316 0.16255 0.16672 0.17254 0.18236 0.18623 0.19263 0.19615 0.19875 0.20941 0.21255 0.22057 0.22925 0.25050 0.25431 0.25877 0.26675 0.27738 0.28298 0.28643 0.29151 0.29625 0.31027 0.31640 0.32297 0.32950 0.33103 0.34207 0.34996 0.35810 0.35954 0.37049 0.38533 0.38589 0.39617 0.40252 0.40308 0.41152 0.42593 0.42830 0.44189 0.45548 0.45917 0.47810 0.48443 0.50034 0.50510 0.51276 0.52452 0.54291 0.55642 0.55852 0.57863 0.61810 0.62162 0.63415 0.65498 0.66496 0.67930 0.75081 0.76622 0.78779 0.79550 0.81129 0.81509 0.82486 0.84181 0.87268 0.89814 0.90462 0.92229 0.92983 0.93844 0.95918 0.96599 0.97493 0.98434 1.00410 1.00729 1.02586 1.04483 1.04988 1.06506 1.06814 1.08479 1.09849 1.11297 1.11816 1.14739 1.16217 1.18590 1.19616 1.22897 1.25784 1.30134 1.31560 1.32562 1.38870 1.40443 1.48152 1.51603 1.65805 1.69003 1.80021 1.81202 22.32423 22.42796 22.47364 22.48798 22.55759 22.57943 22.61789 22.62430 22.63510 22.64531 22.72626 31.41649 31.45852 31.53908 41.49046 41.55152 41.55956 41.56509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.278884 -0.274257 -0.277851 -0.268575 -0.425753 -0.079220 -0.623238 -0.153106 -0.129532 -0.181114 0.341481 -0.349743 0.404914 -0.686132 -0.692551 -0.495204 0.049433 0.150196 0.258697 0.249704 0.278542 0.255710 0.216657 0.219005 0.218433 0.270393 0.241208 0.220768 0.220398 0.288006 0.352301 0.347859 0.331457 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N C C C C C C C C C C C -0.278884 -0.274257 -0.277851 -0.268575 -0.073451 -0.079220 0.056078 0.105591 0.120172 0.097427 0.341481 0.122624 0.404914 0.021698 -0.010178 -0.207198 0.049433 0.150196 0.00000 7.52140454e-01 -1.40428645e+00 1.72129249e-01 2.05341491e+02 -9.01178513e-01 1.37338742e+02 -9.83283069e+00 -2.72108129e-01 1.00350062e+02 -5.4532 -4.0373 0.0005 0.0007 0.0008 2.2457 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