Gaussian 09 GINC-KIMIK2019 CBGUSER 000240835 EM64L-G09RevD.01 22-Jan-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 168.10849999999994 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6s7;s8s9;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32430.inp" -scrdir="/scratch/" chk=000240835.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 000240835 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 12 24 25 13 26 27 6 7 8 9 10 14 15 10 16 17 11 18 19 11 20 21 12 22 13 23 1.2189 1.2189 1.3975 1.0081 1.0021 1.3975 1.0081 1.0021 1.5413 1.5447 1.5413 1.5447 1.5506 1.1012 1.0943 1.5509 1.096 1.0957 1.5506 1.1012 1.0943 1.5509 1.096 1.0957 1.5148 1.1068 1.5148 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 24 13 13 26 6 6 6 7 7 8 5 5 5 10 10 14 5 5 5 10 10 16 5 5 5 11 11 18 5 5 5 11 11 20 6 6 6 7 7 12 8 8 8 9 9 13 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 24 25 25 26 27 27 7 8 9 8 9 9 10 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 7 12 22 12 22 22 9 13 23 13 23 23 3 10 10 4 11 11 119.745 123.4085 116.5689 119.7448 123.4091 116.5689 90.2733 120.2401 119.7536 119.7531 119.6206 90.2734 90.0774 114.9909 115.339 113.7118 114.5293 107.6618 89.9434 114.5697 114.5076 114.4323 115.1765 107.6818 90.0773 114.9899 115.3396 113.7114 114.5296 107.6624 89.9435 114.5699 114.5077 114.4323 115.1761 107.6819 89.7005 113.8755 113.2296 114.9385 113.8289 110.0689 89.7005 113.875 113.229 114.9361 113.8272 110.073 119.3258 125.2267 115.4339 119.3253 125.2269 115.4341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 26 26 27 27 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 7 7 22 22 8 8 9 9 23 23 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 1 10 1 10 2 11 2 11 10 14 15 10 14 15 10 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 11 20 21 11 20 21 11 20 21 7 12 22 7 12 22 7 12 22 6 12 22 6 12 22 6 12 22 9 13 23 9 13 23 9 13 23 8 13 23 8 13 23 8 13 23 1 3 1 3 1 3 2 4 2 4 2 4 2.4096 -178.8671 176.1446 -5.1321 2.4091 -178.8701 176.1483 -5.1309 0.5523 -115.8267 117.9389 -124.7028 118.9182 -7.3162 125.445 9.0661 -117.1684 -0.5522 -117.5751 117.2927 125.0977 8.0749 -117.0574 -125.5534 117.4238 -7.7085 -124.7032 118.9186 -7.3162 125.4451 9.067 -117.1679 0.5525 -115.8256 117.9395 125.0977 8.0749 -117.0578 -125.5531 117.4241 -7.7086 -0.5524 -117.5753 117.2921 -0.5501 -117.8596 115.3887 116.9676 -0.3419 -127.0937 -118.6524 124.0381 -2.7137 0.5489 116.9048 -114.8469 117.6942 -125.9499 2.2984 -116.7023 -0.3464 127.9019 -0.5503 -117.857 115.3865 116.966 -0.3407 -127.0972 -118.6532 124.0401 -2.7164 0.5491 116.9039 -114.8456 117.6947 -125.9505 2.2999 -116.7021 -0.3473 127.9031 -10.6448 170.7178 -112.1536 69.209 117.7383 -60.8991 -10.6218 170.7434 -112.1291 69.2362 117.7635 -60.8713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5671 NPrTT= 28756 LenC2= 5254 LenP2D= 18137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.75D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00099 0.00129 0.00465 0.01285 0.01700 0.01721 0.01807 0.02159 0.02209 0.02371 0.02373 0.03171 0.03441 0.03575 0.03777 0.04175 0.04377 0.04660 0.04700 0.04756 0.04936 0.04960 0.05042 0.05190 0.05621 0.06097 0.06185 0.06338 0.06351 0.07007 0.07161 0.07847 0.08139 0.08783 0.10108 0.10172 0.10280 0.15409 0.16000 0.16007 0.16113 0.19698 0.22688 0.23294 0.23858 0.24586 0.24630 0.25081 0.25389 0.26711 0.27131 0.27589 0.27944 0.28452 0.31033 0.31215 0.32947 0.32967 0.33556 0.33690 0.34129 0.34148 0.34262 0.34343 0.34377 0.34485 0.45392 0.46081 0.46287 0.47321 0.47463 0.47900 0.80538 0.96029 RFO step: Lambda=-2.35365831D-08. 1 2 3 0.00129990 0.00000123 0.00000000 0.00000074 0.00000009 0.00000009 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 D91 D92 2.39682 2.39679 2.62247 1.92765 1.92409 2.62248 1.92768 1.92407 2.95966 2.94716 2.96016 2.94566 2.96321 2.08779 2.08572 2.98700 2.08448 2.08781 2.96565 2.08787 2.08570 2.98525 2.08449 2.08758 2.87983 2.08892 2.87962 2.08897 2.07108 2.12967 2.08229 2.07111 2.12968 2.08225 1.54503 2.04575 2.10811 2.10825 2.17044 1.54526 1.56221 1.95368 2.05383 1.90989 2.04094 1.91816 1.55839 2.04689 1.94901 2.04245 1.93014 1.91390 1.56125 1.95367 2.05338 1.91100 2.04064 1.91864 1.55950 2.04624 1.94903 2.04228 1.92898 1.91464 1.53085 2.02853 1.95653 2.02503 1.93934 1.94862 1.53054 2.02840 1.95462 2.02469 1.94132 1.94915 2.12157 2.13791 2.02343 2.12178 2.13713 2.02404 0.01653 -3.10066 3.13993 0.02274 0.01519 -3.10368 3.13832 0.01945 0.29460 -1.63928 2.39716 -1.87372 2.47558 0.22883 2.56222 0.62834 -1.61841 -0.29220 -2.39220 1.66138 1.82213 -0.27787 -2.50747 -2.50973 1.67345 -0.55615 -1.87401 2.47451 0.22749 2.56215 0.62748 -1.61953 0.29430 -1.64037 2.39580 1.82213 -0.27815 -2.50826 -2.51022 1.67268 -0.55742 -0.29231 -2.39260 1.66048 -0.29070 -2.35058 1.66224 1.68415 -0.37574 -2.64610 -2.40442 1.81888 -0.45149 0.29198 2.35508 -1.67750 2.39586 -1.82423 0.42638 -1.67926 0.38384 2.63445 -0.29043 -2.34974 1.66430 1.68420 -0.37512 -2.64426 -2.40298 1.82089 -0.44825 0.29190 2.35463 -1.67563 2.39564 -1.82482 0.42810 -1.67963 0.38309 2.63601 0.61154 -2.55471 -1.15144 1.96550 2.88566 -0.28059 0.64608 -2.51845 -1.11623 2.00242 2.91783 -0.24670 0.00004 0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -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 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 0.00008 -0.00003 0.00002 0.00001 -0.00006 0.00002 0.00001 0.00000 0.00005 0.00006 0.00006 -0.00007 0.00000 0.00000 -0.00015 0.00001 0.00002 0.00009 0.00000 0.00000 -0.00022 0.00000 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00031 -0.00020 -0.00001 -0.00004 -0.00011 0.00007 -0.00001 0.00001 0.00004 -0.00002 -0.00010 0.00002 0.00001 0.00008 0.00014 -0.00013 -0.00001 0.00001 -0.00009 0.00013 -0.00011 0.00006 0.00009 -0.00002 -0.00001 -0.00004 0.00009 -0.00007 0.00004 0.00010 -0.00008 0.00014 -0.00011 -0.00008 0.00004 -0.00013 0.00001 0.00004 0.00012 -0.00004 -0.00005 0.00010 -0.00005 -0.00003 -0.00001 0.00005 0.00047 0.00056 -0.00045 -0.00036 0.00036 0.00000 -0.00036 -0.00072 0.00033 0.00035 0.00031 0.00059 0.00061 0.00057 0.00044 0.00046 0.00042 -0.00034 -0.00038 -0.00022 -0.00044 -0.00048 -0.00032 -0.00071 -0.00075 -0.00059 -0.00048 -0.00061 -0.00064 -0.00028 -0.00041 -0.00044 -0.00014 -0.00027 -0.00030 0.00018 0.00018 0.00031 0.00041 0.00041 0.00054 0.00011 0.00011 0.00024 -0.00035 -0.00055 -0.00046 -0.00031 -0.00051 -0.00042 -0.00029 -0.00049 -0.00039 0.00034 0.00051 0.00043 0.00034 0.00050 0.00042 0.00035 0.00052 0.00043 0.00011 0.00008 0.00026 0.00014 0.00011 0.00028 0.00025 0.00022 0.00040 -0.00011 -0.00023 -0.00015 -0.00010 -0.00022 -0.00014 -0.00015 -0.00027 -0.00019 -0.00123 -0.00132 -0.00142 -0.00151 -0.00132 -0.00141 0.00132 0.00168 0.00133 0.00169 0.00116 0.00152 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00005 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00006 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00001 0.00004 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00004 -0.00005 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00005 0.00000 -0.00006 0.00007 -0.00013 -0.00013 0.00009 0.00009 -0.00016 -0.00015 -0.00004 -0.00004 -0.00017 -0.00012 -0.00014 -0.00015 -0.00010 -0.00012 -0.00013 -0.00008 -0.00010 0.00017 0.00014 0.00020 0.00016 0.00012 0.00018 0.00010 0.00007 0.00013 0.00009 0.00006 0.00005 0.00010 0.00007 0.00006 0.00012 0.00009 0.00008 -0.00015 -0.00021 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-0.00008 0.00007 0.00011 -0.00012 0.00017 -0.00013 -0.00008 0.00002 -0.00014 -0.00002 0.00007 0.00015 -0.00005 -0.00007 0.00007 0.00000 -0.00003 -0.00007 0.00011 0.00034 0.00043 -0.00036 -0.00027 0.00020 -0.00016 -0.00040 -0.00076 0.00016 0.00023 0.00017 0.00044 0.00051 0.00045 0.00030 0.00037 0.00031 -0.00017 -0.00024 -0.00002 -0.00028 -0.00036 -0.00014 -0.00060 -0.00068 -0.00046 -0.00039 -0.00055 -0.00058 -0.00018 -0.00034 -0.00037 -0.00002 -0.00018 -0.00022 0.00002 -0.00003 0.00011 0.00032 0.00027 0.00040 -0.00002 -0.00007 0.00006 -0.00018 -0.00043 -0.00030 -0.00013 -0.00039 -0.00026 -0.00014 -0.00039 -0.00026 0.00018 0.00037 0.00030 0.00020 0.00040 0.00032 0.00018 0.00038 0.00030 -0.00001 -0.00007 0.00016 -0.00001 -0.00007 0.00015 0.00018 0.00012 0.00034 0.00002 -0.00012 0.00001 0.00008 -0.00006 0.00007 0.00000 -0.00014 -0.00001 -0.00117 -0.00126 -0.00142 -0.00151 -0.00132 -0.00141 0.00255 0.00291 0.00257 0.00293 0.00235 0.00271 2.39689 2.39689 2.62244 1.92766 1.92410 2.62242 1.92769 1.92407 2.95970 2.94718 2.96026 2.94569 2.96311 2.08778 2.08573 2.98687 2.08451 2.08782 2.96577 2.08786 2.08570 2.98497 2.08450 2.08760 2.87983 2.08893 2.87961 2.08899 2.07104 2.12969 2.08231 2.07108 2.12969 2.08226 1.54500 2.04573 2.10847 2.10803 2.17044 1.54519 1.56213 1.95376 2.05382 1.90985 2.04099 1.91815 1.55833 2.04691 1.94900 2.04254 1.93030 1.91373 1.56120 1.95366 2.05327 1.91117 2.04053 1.91873 1.55961 2.04624 1.94900 2.04228 1.92902 1.91456 1.53091 2.02864 1.95640 2.02520 1.93921 1.94854 1.53056 2.02826 1.95461 2.02476 1.94147 1.94910 2.12150 2.13798 2.02343 2.12175 2.13705 2.02415 0.01687 -3.10023 3.13958 0.02248 0.01539 -3.10384 3.13792 0.01869 0.29477 -1.63904 2.39733 -1.87329 2.47609 0.22928 2.56252 0.62871 -1.61810 -0.29236 -2.39245 1.66136 1.82185 -0.27823 -2.50761 -2.51033 1.67277 -0.55661 -1.87440 2.47396 0.22691 2.56197 0.62715 -1.61991 0.29428 -1.64055 2.39558 1.82216 -0.27818 -2.50815 -2.50989 1.67295 -0.55702 -0.29233 -2.39267 1.66054 -0.29087 -2.35102 1.66194 1.68402 -0.37613 -2.64636 -2.40456 1.81848 -0.45175 0.29216 2.35545 -1.67720 2.39606 -1.82383 0.42670 -1.67907 0.38422 2.63475 -0.29043 -2.34980 1.66446 1.68419 -0.37519 -2.64411 -2.40280 1.82101 -0.44791 0.29192 2.35451 -1.67563 2.39572 -1.82488 0.42817 -1.67964 0.38295 2.63600 0.61037 -2.55597 -1.15286 1.96399 2.88434 -0.28200 0.64863 -2.51554 -1.11366 2.00535 2.92018 -0.24400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.005282 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.405144e-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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 12 24 25 13 26 27 6 7 8 9 10 14 15 10 16 17 11 18 19 11 20 21 12 22 13 23 1.2683 1.2683 1.3878 1.0201 1.0182 1.3878 1.0201 1.0182 1.5662 1.5596 1.5664 1.5588 1.5681 1.1048 1.1037 1.5807 1.1031 1.1048 1.5694 1.1049 1.1037 1.5797 1.1031 1.1047 1.5239 1.1054 1.5238 1.1054 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 24 13 13 26 6 6 6 7 7 8 5 5 5 10 10 14 5 5 5 10 10 16 5 5 5 11 11 18 5 5 5 11 11 20 6 6 6 7 7 12 8 8 8 9 9 13 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 24 25 25 26 27 27 7 8 9 8 9 9 10 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 7 12 22 12 22 22 9 13 23 13 23 23 3 10 10 4 11 11 118.6643 122.0211 119.3065 118.6659 122.0218 119.3039 88.5235 117.2129 120.786 120.7937 124.3571 88.5368 89.508 111.9378 117.6756 109.4288 116.9371 109.9024 89.2892 117.2779 111.6699 117.0236 110.589 109.6582 89.4532 111.937 117.6498 109.492 116.9203 109.9298 89.353 117.241 111.6711 117.0142 110.5224 109.7006 87.7112 116.2262 112.1007 116.0255 111.116 111.6476 87.6934 116.219 111.9917 116.0063 111.2294 111.678 121.5571 122.4933 115.9342 121.5693 122.4485 115.9688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 24 24 25 25 26 26 27 27 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 7 7 22 22 8 8 9 9 23 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 1 10 1 10 2 11 2 11 10 14 15 10 14 15 10 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 11 20 21 11 20 21 11 20 21 7 12 22 7 12 22 7 12 22 6 12 22 6 12 22 6 12 22 9 13 23 9 13 23 9 13 23 8 13 23 8 13 23 8 13 23 1 3 1 3 1 3 2 4 2 4 2 0.9469 -177.6549 179.905 1.3031 0.8704 -177.8278 179.8126 1.1144 16.8795 -93.9236 137.3471 -107.3565 141.8404 13.1111 146.8042 36.0011 -92.7282 -16.7417 -137.0631 95.1902 104.4006 -15.9208 -143.6675 -143.797 95.8816 -31.8651 -107.373 141.7788 13.0343 146.8004 35.9522 -92.7923 16.8621 -93.9861 137.2694 104.4005 -15.9369 -143.7127 -143.8248 95.8378 -31.9381 -16.7483 -137.0858 95.1384 -16.6557 -134.6786 95.2393 96.4946 -21.5283 -151.6104 -137.7632 104.2139 -25.8682 16.7291 134.9361 -96.1137 137.2724 -104.5205 24.4296 -96.2144 21.9927 150.9428 -16.6402 -134.6301 95.3574 96.4974 -21.4926 -151.5051 -137.6806 104.3295 -25.683 16.7248 134.9101 -96.0068 137.26 -104.5547 24.5285 -96.2359 21.9494 151.0325 35.0387 -146.3738 -65.9724 112.6151 165.3361 -16.0764 37.0176 -144.2968 -63.9553 114.7303 167.1794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6s7;s8s9;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.490904 0.000000 2.259906 7.470507 0.000000 7.471173 2.259902 7.910860 0.000000 3.833913 3.833712 4.307242 4.307420 0.000000 2.885040 5.323244 3.828437 5.695507 1.541322 0.000000 3.503139 4.399178 3.158653 5.157885 1.544667 2.187324 0.000000 5.323409 2.884998 5.695354 3.828467 1.541325 2.672874 2.669218 0.000000 4.399516 3.502950 5.157613 3.158860 1.544668 2.669222 2.670315 2.187328 0.000000 2.431093 5.750541 2.462890 6.374831 2.187799 1.550591 1.550869 3.450985 3.456952 0.000000 5.750816 2.431097 6.374595 2.462889 2.187801 3.450988 3.456951 1.550595 1.550870 4.375595 0.000000 1.218879 6.862251 1.397489 7.164248 3.313657 2.569098 2.584734 4.766429 4.173071 1.514783 5.408402 0.000000 6.862530 1.218883 7.163899 1.397487 3.313627 4.766404 4.173022 2.569093 2.584698 5.408362 1.514781 6.406152 0.000000 2.454809 5.942778 4.015478 5.915373 2.241070 1.101184 2.963316 3.434905 2.800221 2.233881 3.823541 2.633651 5.200218 0.000000 3.651111 5.670984 4.583158 6.226199 2.239829 1.094291 2.977242 2.810700 3.419812 2.238456 3.817100 3.362653 5.193640 1.772364 0.000000 4.438085 4.206570 3.686027 5.418110 2.234986 2.970293 1.096025 2.791029 3.415924 2.238883 3.815639 3.387724 4.290205 3.902922 3.494676 0.000000 3.527633 4.565781 2.980613 5.051982 2.233983 2.967318 1.095697 3.411515 2.788540 2.247559 3.811635 2.683023 4.293037 3.468517 3.909249 1.769556 0.000000 5.942920 2.454719 5.915195 4.015513 2.241062 3.434898 2.800196 1.101186 2.963306 3.823526 2.233881 5.200226 2.633635 4.328811 3.554242 2.493619 3.509631 0.000000 5.671080 3.651182 6.226126 4.583099 2.239837 2.810710 3.419810 1.094290 2.977254 3.817103 2.238462 5.193661 3.362661 3.554253 2.520254 3.510382 4.301678 1.772373 0.000000 4.206920 4.437953 5.417867 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1.104820 3.572230 2.927900 2.224261 4.172119 2.697526 5.172962 2.871229 3.816185 1.804805 0.000000 5.918055 2.567505 6.060699 3.978773 2.228809 3.535316 2.887460 1.104852 2.731639 3.778320 2.200156 5.243287 2.668818 4.404141 3.823028 2.665455 3.722755 0.000000 5.684773 3.806272 5.757521 4.281632 2.297078 2.837908 3.340014 1.103704 3.127139 3.456072 2.291168 4.957587 3.320143 3.822697 2.594760 3.502990 4.318797 1.808367 0.000000 4.676620 4.058838 6.219259 3.989242 2.284867 2.905941 3.397414 3.123904 1.103063 4.038716 2.301142 4.872571 3.327804 2.663962 3.500928 4.222649 3.335017 3.805764 3.920019 0.000000 5.220889 2.853693 6.374574 3.768382 2.218541 3.571387 2.927941 2.739766 1.104699 4.171848 2.222497 5.173787 2.694749 3.722215 4.317862 3.335749 2.878274 2.871288 3.815192 1.805179 0.000000 3.339902 6.188980 2.567803 7.107235 2.770837 2.232720 2.231440 3.379653 4.321113 1.105408 4.684412 2.187963 5.953376 3.088911 2.524599 2.516851 3.098738 3.757810 3.253040 4.857182 4.855712 0.000000 6.184121 3.342308 7.112185 2.564561 2.770996 3.379695 4.322078 2.232519 2.232084 4.683835 1.105435 5.953095 2.188268 3.758784 3.252624 4.858735 4.856761 3.089282 2.523158 2.518048 3.098640 5.012843 0.000000 2.547673 9.216800 1.020069 10.161880 5.526987 4.638793 4.448298 6.684666 6.781063 3.405895 7.702995 2.079535 9.019010 4.651043 5.147949 4.835458 4.420024 7.033761 6.753898 6.922840 7.140713 3.584741 7.993205 0.000000 3.239559 8.273691 1.018184 9.335239 4.795584 4.070032 3.748301 5.633556 6.254550 2.643338 6.888280 2.112103 8.143488 4.499255 4.435847 3.889746 4.132879 5.880814 5.552977 6.639537 6.643939 2.308089 7.228973 1.758979 0.000000 9.232136 2.547911 10.160045 1.020083 5.530807 6.686684 6.787249 4.631634 4.462445 7.704191 3.406217 9.024572 2.079568 7.042143 6.750265 6.926949 7.152932 4.643531 5.132912 4.855811 4.438649 7.988539 3.582160 11.057439 10.205651 0.000000 8.290276 3.239639 9.340825 1.018172 4.802417 5.637456 6.264408 4.057129 3.773929 6.889998 2.643991 8.152242 2.112105 5.896384 5.545983 6.644858 6.664415 4.486209 4.408126 3.927950 4.164141 7.220959 2.301898 10.214383 9.454681 1.758958 0.000000 2.7542069 0.3018322 0.2947295 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 156 156 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 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 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= 5671 NPrTT= 28756 LenC2= 5197 LenP2D= 17738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.20D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.155694147326 -610.080360674348 0.075333472978 -610.395338810418 -0.314978136070 -610.402136352695 -0.006797542276 -610.494594813309 -0.092458460614 -610.505804376456 -0.011209563148 -610.506363998881 -0.000559622424 -610.506380673506 -0.000016674626 -610.506390088525 -0.000009415019 -610.506390110889 -0.000000022364 -610.506390272976 -0.000000162087 -610.506390325401 -0.000000052424 -610.506390342832 -0.000000017431 -610.506390342994 -0.000000000162 -610.506390343006 -0.000000000013 -610.506390343011 -0.000000000005 -610.506390343 16 6.084055286167e+02 -3.027340682088e+03 1.007826488258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.01234422e-04 2.08171982e-02 -6.06078210e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008150600 0.068806959 0.007537382 0.008127934 -0.069142218 0.002794464 0.006000546 0.000076450 0.003490333 -0.005983046 -0.000306777 0.003457884 0.000001065 0.000016136 0.000272159 -0.005351994 0.006331895 0.004633301 0.003119327 -0.008973677 -0.005269675 0.005341187 -0.006648912 0.004103040 -0.003101895 0.009358102 -0.004605052 -0.009727583 0.000802858 0.006487686 0.009744914 -0.001318076 0.006472315 -0.006637258 -0.058075104 -0.011018465 0.006651766 0.058690293 -0.007022256 -0.002162344 0.000832404 -0.002154080 0.001188364 -0.002358567 0.006068603 0.001842892 -0.005250071 0.001121012 -0.001296511 0.002097213 -0.005748479 0.002159479 -0.000687808 -0.002211143 -0.001187344 0.001924645 0.006218749 -0.001845814 0.005164040 0.001504312 0.001263818 -0.001683846 -0.005886055 -0.000755423 0.000333289 -0.002589103 0.000792605 -0.000138523 -0.002626100 -0.006595954 0.008453691 -0.003857849 0.005221506 -0.015570560 0.001084238 0.006575024 -0.008185562 -0.004414790 -0.005234658 0.015451725 0.002157568 0.069142218 0.015171165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.521161047315 -610.521215978559 -0.000054931245 -610.521216079493 -0.000000100933 -610.521216179604 -0.000000100111 -610.521216203549 -0.000000023945 -610.521216207268 -0.000000003719 -610.521216207492 -0.000000000224 -610.521216207522 -0.000000000030 -610.521216207527 -0.000000000005 -610.521216208 9 6.076125632055e+02 -2.989758901488e+03 9.895904978235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.727850 -18.727804 -14.022236 -14.022145 -9.999922 -9.999911 -9.913781 -9.913727 -9.908498 -9.894462 -9.894038 -9.891922 -9.891454 -0.939652 -0.939593 -0.824958 -0.824885 -0.790888 -0.738589 -0.627324 -0.595016 -0.594220 -0.587601 -0.526574 -0.512871 -0.486243 -0.476348 -0.462890 -0.444416 -0.443026 -0.431303 -0.375008 -0.373902 -0.370612 -0.354128 -0.351844 -0.347704 -0.329859 -0.323302 -0.321968 -0.282864 -0.282629 -0.258235 -0.256333 -0.252206 -0.227300 -0.227235 -0.199578 -0.197706 -0.024970 -0.024506 0.045040 0.048293 0.072807 0.079061 0.085504 0.086933 0.102754 0.111446 0.115171 0.122234 0.131050 0.140801 0.155409 0.163929 0.177113 0.178387 0.189773 0.191980 0.205463 0.214293 0.217351 0.223964 0.229128 0.242590 0.247727 0.252937 0.264465 0.292276 0.306736 0.313522 0.320396 0.330712 0.340010 0.353418 0.356498 0.369596 0.377378 0.390471 0.393737 0.404743 0.413123 0.418237 0.438357 0.448633 0.449979 0.482822 0.490076 0.502000 0.505034 0.515996 0.529742 0.535075 0.538637 0.551894 0.565225 0.582248 0.600541 0.616732 0.673897 0.716124 0.759839 0.773306 0.790137 0.801308 0.812913 0.818441 0.836192 0.850669 0.882200 0.900003 0.914979 0.945658 0.960970 0.962869 1.001327 1.012753 1.028082 1.049293 1.094693 1.102976 1.117797 1.127916 1.156019 1.166903 1.235553 1.243980 1.257498 1.286778 1.359627 1.373977 1.491807 1.526588 1.699272 1.700305 22.382232 22.443128 22.525309 22.604809 22.607996 22.622025 22.627541 22.709958 22.727893 31.447717 31.450636 41.560163 41.561169 29.117803 29.117800 22.046008 22.046011 15.958349 15.958596 15.957182 15.957182 15.958913 15.956710 15.956690 15.956642 15.956669 2.480045 2.481878 2.141313 2.141317 1.354315 1.408229 1.577087 1.360753 1.364270 1.611541 1.706478 1.563275 1.419215 1.349783 1.189283 1.295962 1.163162 1.074737 1.261751 1.483889 1.713624 1.655809 0.975433 1.797097 1.468637 1.352231 1.625373 1.395801 1.391590 1.455789 1.359479 1.567721 2.015015 2.016026 2.334072 2.309744 2.118158 2.125841 1.235413 1.232122 1.175273 1.255262 1.212416 1.261919 1.381060 1.290968 1.190174 1.241464 1.273717 0.985193 1.339196 1.178650 1.453515 1.399300 1.263398 1.704871 1.631196 1.457606 1.274935 1.240966 1.387846 1.530570 1.382676 1.142355 1.140832 1.340234 1.688910 1.869781 1.783197 1.707378 1.391810 1.854759 2.476940 2.395249 1.406587 2.038907 1.581300 2.293024 2.099114 2.273540 2.240138 2.133472 2.079333 2.369778 2.612261 3.165319 2.594237 2.323024 1.971204 2.621226 2.012387 1.963902 2.259974 2.003190 1.750023 2.002003 2.051299 2.275906 2.544784 2.513922 2.750686 2.666350 2.765925 2.575622 2.653566 2.837299 2.821834 3.006176 3.147687 2.944580 3.044254 2.882131 3.086995 3.013074 3.006692 2.712808 2.870936 2.646661 2.738505 2.796023 2.698777 2.745014 2.825685 2.765092 2.662241 2.825476 3.356145 3.306639 2.987789 3.088231 5.090928 5.109829 57.416804 57.409438 57.417912 57.405110 57.399225 57.400187 57.398419 57.378600 57.361445 80.073996 80.074001 105.845259 105.845164 6.076125632055D+02 PT2915.500S 2018-01-22T04:37:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85921 0.97350 0.84905 1.30334 1.03924 1.03580 0.46161 0.26206 0.34851 1.13252 0.85921 0.97348 0.84891 1.30414 1.03943 1.03490 0.46262 0.28305 0.32673 1.15916 0.83127 0.82751 0.72705 0.98057 1.01996 1.13420 0.21206 0.25905 0.46803 1.15916 0.83127 0.82755 0.72714 0.98001 1.04462 1.10995 0.21151 0.30488 0.42309 1.17441 0.81403 0.73201 0.47716 0.86491 0.84607 0.84502 -0.18191 -0.08344 -0.06096 1.17432 0.81416 0.72642 0.68813 0.83996 0.89554 0.91461 0.10846 0.14554 0.32178 1.17434 0.81413 0.72786 0.68687 0.83717 0.92391 0.88297 0.11412 0.33571 0.12928 1.17433 0.81416 0.72654 0.68811 0.83928 0.88937 0.92058 0.10716 0.13669 0.33189 1.17434 0.81413 0.72787 0.68658 0.83655 0.91934 0.88906 0.11304 0.32775 0.13758 1.17433 0.81410 0.72899 0.59094 0.85828 0.88738 0.87574 0.08275 0.09836 0.09625 1.17433 0.81410 0.72907 0.59089 0.85861 0.88199 0.88062 0.08327 0.09665 0.09744 1.17462 0.81406 0.79559 0.24266 0.88976 0.81933 0.74906 0.11515 0.05253 0.14033 1.17462 0.81406 0.79563 0.24217 0.88911 0.80211 0.76700 0.11466 0.06928 0.12388 0.50745 0.23130 0.51637 0.25238 0.51561 0.24057 0.50947 0.24599 0.50762 0.23195 0.51635 0.25236 0.51562 0.24052 0.50939 0.24529 0.51730 0.25269 0.51736 0.25367 0.48835 0.18178 0.49396 0.19402 0.48835 0.18180 0.49396 0.19408 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 N N C C C C C C C C C H H H H H H H H H H H H H H -0.264817 -0.264991 -0.618851 -0.619184 0.572708 -0.628927 -0.626365 -0.628110 -0.626232 -0.207108 -0.206953 0.206906 0.207486 0.261250 0.231250 0.243819 0.244532 0.260431 0.231297 0.243857 0.245322 0.230013 0.228962 0.329873 0.312014 0.329854 0.311965 0.00000 1.67162677e-02 -1.07787142e-01 1.48093500e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0425 -0.2740 3.7642 3.7744 -63.1779 -79.1513 -78.2822 28.2352 1.9509 -0.2042 10.3593 -5.6142 -4.7451 28.2352 1.9509 -0.2042 2.3705 -2.7967 -14.0411 0.2643 -4.4165 47.9671 -0.5325 1.3878 6.0895 0.6292 -2850.8974 -361.4443 -278.3497 491.7905 41.0590 55.8369 -3.0420 15.5655 -3.7633 -743.8095 -749.3201 -108.8677 -1.4148 4.4823 21.8486 0 -610.5212162 2.643E-9 2.108E-5 7.7018704,-4.1739987,-3.5278716,20.9921591,1.4504625,-0.1518286 C01 [X(C9H14N2O2)] 0.0167163 -0.1077871 1.480935 @ -0.000015182 0.000032507 -0.000026082 0.000010152 -0.000056156 -0.000024268 0.000017639 0.000010691 0.000012628 -0.000018866 -0.000021671 0.000010132 -0.000012099 0.000013453 0.000003861 -0.000029039 0.000012964 -0.000006963 -0.000025366 0.000034383 0.000046127 0.000027248 -0.000028330 0.000001053 0.000039208 -0.000046325 0.000039810 0.000023638 -0.000007666 -0.000020090 -0.000033173 0.000035332 -0.000028980 0.000008612 -0.000046745 0.000015889 -0.000003133 0.000071737 0.000020741 -0.000000455 0.000001225 -0.000005374 0.000003124 0.000006868 -0.000000404 0.000001802 -0.000018286 0.000003390 0.000006084 -0.000029569 -0.000014795 -0.000004627 -0.000004197 0.000011435 -0.000002759 0.000021014 0.000008098 0.000000520 -0.000002116 -0.000020662 0.000000375 -0.000007594 -0.000017696 0.000001533 0.000007614 0.000007843 0.000007162 0.000011422 -0.000006000 -0.000009638 0.000001926 -0.000006014 -0.000003421 -0.000003896 0.000012833 0.000009435 -0.000003758 -0.000008592 0.000001225 0.000015172 -0.000007919 168.10849999999994 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6s7;s8s9;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000240835 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6s7;s8s9;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-991.inp" -scrdir="/scratch/" chk=000240835-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 000240835 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.000282 0.000076 0.069713 0.021676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.154679e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.0346478630 158 368 158 49 49 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 0 168.10849999999994 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6s7;s8s9;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.676960 0.000000 2.318813 8.307594 0.000000 8.320967 2.318941 9.267561 0.000000 3.912267 3.907069 4.640210 4.644291 0.000000 3.009773 5.366299 3.799146 5.718677 1.566182 0.000000 3.213684 4.792372 3.593814 5.986902 1.559571 2.181584 0.000000 5.369244 3.019596 5.716554 3.790953 1.566448 2.674042 2.717975 0.000000 4.798845 3.196800 5.980617 3.609763 1.558777 2.716949 2.757887 2.181479 0.000000 2.451075 5.959028 2.469424 6.803679 2.206709 1.568062 1.580654 3.294100 3.645699 0.000000 5.960466 2.450444 6.802675 2.469802 2.206743 3.293978 3.646616 1.569353 1.579729 4.337031 0.000000 1.268344 7.303232 1.387753 8.116405 3.506657 2.625497 2.633380 4.774777 4.727058 1.523938 5.666200 0.000000 7.308343 1.268327 8.111010 1.387759 3.506193 4.774348 4.727295 2.626407 2.632225 5.666051 1.523831 7.011828 0.000000 2.552634 5.909195 3.987139 6.069648 2.228550 1.104810 2.730989 3.535593 2.886775 2.198169 3.778245 2.666723 5.242755 0.000000 3.787936 5.688400 4.298480 5.753511 2.297148 1.103718 3.127878 2.838417 3.338918 2.290211 3.456270 3.318661 4.957841 1.808041 0.000000 4.078725 4.675051 3.966620 6.223198 2.286014 3.124038 1.103061 2.907675 3.398168 2.302088 4.040719 3.328790 4.874112 3.805159 3.921076 0.000000 2.880988 5.205922 3.748296 6.387133 2.219322 2.740502 1.104820 3.572231 2.927901 2.224261 4.172121 2.697525 5.172963 2.871230 3.816185 1.804804 0.000000 5.918054 2.567505 6.060699 3.978774 2.228808 3.535316 2.887459 1.104853 2.731639 3.778319 2.200156 5.243286 2.668818 4.404141 3.823028 2.665455 3.722755 0.000000 5.684773 3.806272 5.757521 4.281632 2.297078 2.837908 3.340014 1.103704 3.127139 3.456072 2.291168 4.957587 3.320143 3.822697 2.594760 3.502991 4.318797 1.808367 0.000000 4.676619 4.058838 6.219259 3.989242 2.284868 2.905940 3.397413 3.123904 1.103063 4.038716 2.301142 4.872571 3.327804 2.663962 3.500928 4.222649 3.335018 3.805764 3.920019 0.000000 5.220888 2.853694 6.374574 3.768382 2.218541 3.571386 2.927942 2.739766 1.104699 4.171848 2.222497 5.173787 2.694749 3.722215 4.317862 3.335749 2.878275 2.871288 3.815192 1.805178 0.000000 3.339902 6.188980 2.567803 7.107235 2.770837 2.232720 2.231440 3.379653 4.321113 1.105408 4.684412 2.187963 5.953376 3.088911 2.524599 2.516851 3.098738 3.757810 3.253040 4.857182 4.855712 0.000000 6.184121 3.342307 7.112184 2.564561 2.770996 3.379695 4.322078 2.232518 2.232083 4.683835 1.105434 5.953095 2.188268 3.758784 3.252624 4.858734 4.856762 3.089282 2.523158 2.518048 3.098639 5.012843 0.000000 2.547673 9.216800 1.020069 10.161880 5.526987 4.638793 4.448298 6.684665 6.781062 3.405895 7.702995 2.079535 9.019010 4.651043 5.147948 4.835457 4.420023 7.033761 6.753898 6.922839 7.140713 3.584741 7.993205 0.000000 3.239559 8.273691 1.018184 9.335239 4.795584 4.070033 3.748301 5.633556 6.254550 2.643338 6.888280 2.112103 8.143489 4.499255 4.435847 3.889746 4.132880 5.880814 5.552977 6.639537 6.643939 2.308089 7.228973 1.758979 0.000000 9.232136 2.547911 10.160045 1.020083 5.530807 6.686684 6.787249 4.631634 4.462446 7.704191 3.406217 9.024572 2.079568 7.042143 6.750265 6.926950 7.152933 4.643531 5.132912 4.855811 4.438649 7.988539 3.582160 11.057439 10.205651 0.000000 8.290276 3.239638 9.340825 1.018171 4.802417 5.637456 6.264409 4.057129 3.773929 6.889999 2.643991 8.152242 2.112105 5.896384 5.545984 6.644859 6.664416 4.486210 4.408126 3.927951 4.164141 7.220959 2.301899 10.214384 9.454682 1.758957 0.000000 C9H14N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6s7;s8s9;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7542075 0.3018322 0.2947294 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= 5671 NPrTT= 28756 LenC2= 5197 LenP2D= 17738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.20D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.175363338236 -609.976451715225 0.198911623010 -610.390646731767 -0.414195016542 -610.470713078508 -0.080066346740 -610.505489557757 -0.034776479250 -610.520843933111 -0.015354375354 -610.521465379075 -0.000621445964 -610.521484465765 -0.000019086690 -610.521485124971 -0.000000659206 -610.521232099957 0.000253025015 -610.521231023965 0.000001075991 -610.521232485782 -0.000001461817 -610.521232487521 -0.000000001739 -610.521232510944 -0.000000023423 -610.521232511137 -0.000000000193 -610.521232511161 -0.000000000025 -610.521232511173 -0.000000000012 -610.521232511 17 6.076124388241e+02 -2.989758792187e+03 9.895904729886e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 1.39D+02 4.83D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 5.84D+01 1.45D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 9.88D-02 3.91D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 7.53D-05 8.66D-04. 43 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 4.06D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 1.44D-13 4.37D-08. 2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 1.52D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.505 7.621 101.769 -0.106 0.011 87.743 193.816 14.323 204.095 -0.250 0.067 157.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1114.700S 2018-01-22T04:42:14.000+01:00 -18.72784 -18.72781 -14.02224 -14.02215 -9.99993 -9.99991 -9.91379 -9.91373 -9.90850 -9.89446 -9.89405 -9.89193 -9.89146 -0.93965 -0.93959 -0.82496 -0.82488 -0.79089 -0.73859 -0.62732 -0.59502 -0.59422 -0.58760 -0.52657 -0.51287 -0.48624 -0.47635 -0.46289 -0.44442 -0.44303 -0.43131 -0.37501 -0.37390 -0.37061 -0.35413 -0.35184 -0.34770 -0.32986 -0.32330 -0.32197 -0.28286 -0.28263 -0.25823 -0.25633 -0.25221 -0.22730 -0.22724 -0.19958 -0.19770 -0.02497 -0.02451 0.04504 0.04829 0.07280 0.07906 0.08550 0.08693 0.10275 0.11144 0.11517 0.12223 0.13105 0.14080 0.15540 0.16393 0.17711 0.17838 0.18977 0.19198 0.20546 0.21429 0.21735 0.22397 0.22913 0.24259 0.24771 0.25294 0.26446 0.29227 0.30672 0.31352 0.32039 0.33070 0.33999 0.35341 0.35649 0.36960 0.37737 0.39047 0.39373 0.40474 0.41312 0.41823 0.43835 0.44863 0.44998 0.48282 0.49008 0.50200 0.50503 0.51599 0.52974 0.53508 0.53864 0.55188 0.56522 0.58223 0.60053 0.61673 0.67389 0.71611 0.75983 0.77330 0.79014 0.80131 0.81291 0.81844 0.83619 0.85066 0.88219 0.90000 0.91498 0.94564 0.96096 0.96287 1.00132 1.01275 1.02808 1.04928 1.09469 1.10297 1.11779 1.12792 1.15602 1.16690 1.23555 1.24398 1.25750 1.28678 1.35962 1.37397 1.49180 1.52659 1.69927 1.70030 22.38223 22.44313 22.52531 22.60481 22.60799 22.62202 22.62754 22.70995 22.72789 31.44772 31.45063 41.56017 41.56117 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 N N C C C C C C C C C H H H H H H H H H H H H H H -0.264823 -0.264986 -0.618859 -0.619180 0.572740 -0.629048 -0.626193 -0.628135 -0.626451 -0.207175 -0.206956 0.206927 0.207516 0.261302 0.231282 0.243776 0.244491 0.260441 0.231303 0.243909 0.245402 0.230035 0.228960 0.329876 0.312024 0.329855 0.311964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.264823 -0.264986 0.023042 0.022639 0.572740 -0.136464 -0.137925 -0.136391 -0.137140 0.022860 0.022005 0.206927 0.207516 0.00000 -8.59684401e-03 1.60079370e-03 1.48493107e+00 1.48504934e+02 7.62074006e+00 1.01768576e+02 -1.06053156e-01 1.10812615e-02 8.77426588e+01 -5.6137 -4.8203 -0.0010 -0.0008 0.0004 18.6922 23.4575 33.0729 36.7420 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 23.2827 32.1944 36.1895 38.3423 158.6555 175.1837 198.7703 250.6482 260.8153 301.6583 381.6859 393.6487 395.2304 503.7866 504.5219 514.6062 581.3893 582.6046 586.6713 590.4763 641.3225 705.9024 713.7096 724.1990 812.6529 830.2068 852.2093 857.6762 898.4303 899.9897 954.4641 983.5028 991.3003 1015.7939 1039.6917 1045.0419 1046.6569 1069.9375 1120.2516 1121.4918 1163.4717 1206.3699 1207.7615 1218.6772 1224.6512 1232.6233 1236.4791 1240.3284 1264.7605 1271.8272 1291.1340 1379.6044 1383.7043 1440.3306 1441.3568 1452.8745 1461.0654 1592.9033 1593.6743 1637.7178 1638.0614 3003.2954 3004.0737 3009.9141 3011.4172 3016.6915 3017.2937 3079.6237 3084.2286 3088.0686 3089.1177 3514.9391 3514.9964 3672.0746 3672.1004 4.8678 4.4651 4.8765 4.2928 4.9547 4.0810 5.3109 3.6866 1.9934 3.0563 2.0295 2.7920 2.4469 1.1472 1.1528 2.8511 2.5856 2.7682 1.3309 1.3582 2.7724 2.7682 3.3104 4.0099 1.4570 3.0297 2.6995 1.4958 2.3322 2.3312 2.5109 4.0420 2.0457 2.3674 1.4542 1.8170 1.9511 1.1647 1.9483 2.3112 1.9561 1.2408 1.1837 1.4713 1.6361 1.3871 1.5917 1.6697 1.6684 1.5916 3.1452 2.8016 2.7411 1.0837 1.0827 1.1357 1.1180 1.5053 1.5202 3.0972 3.1359 1.0574 1.0583 1.0603 1.0617 1.0859 1.0840 1.1075 1.1072 1.1075 1.1070 1.0446 1.0446 1.1042 1.1042 0.0016 0.0027 0.0038 0.0037 0.0735 0.0738 0.1236 0.1365 0.0799 0.1639 0.1742 0.2549 0.2252 0.1715 0.1729 0.4448 0.5149 0.5536 0.2699 0.2790 0.6718 0.8127 0.9935 1.2391 0.5669 1.2303 1.1551 0.6483 1.1092 1.1125 1.3477 2.3036 1.1844 1.4392 0.9261 1.1692 1.2593 0.7855 1.4406 1.7127 1.5601 1.0640 1.0173 1.2875 1.4457 1.2417 1.4338 1.5134 1.5724 1.5169 3.0891 3.1417 3.0922 1.3246 1.3252 1.4124 1.4061 2.2503 2.2748 4.8944 4.9576 5.6193 5.6269 5.6598 5.6725 5.8225 5.8144 6.1884 6.2052 6.2227 6.2238 7.6037 7.6042 8.7725 8.7726 16.8205 8.1485 3.2954 3.1133 1.5601 2.3379 0.0236 26.1907 0.0359 2.1255 0.9681 4.1513 2.5176 105.0060 224.4350 5.9067 23.7832 17.9846 54.2807 121.0346 12.3561 1.3408 11.8162 31.3799 2.7727 1.4557 0.0689 5.9092 0.3030 1.0458 2.3417 0.4505 0.5781 1.0746 3.9205 2.4101 1.1744 0.9666 9.8409 3.4052 8.3344 1.6885 2.3324 0.0275 2.2309 0.1002 19.4661 0.4627 204.9291 5.9471 2.4522 1.6021 277.3824 10.2383 15.3121 15.0546 1.6444 144.8074 4.3580 106.1719 390.4335 43.6359 44.1469 3.6841 23.6356 27.5655 18.6280 2.5550 29.2852 16.0929 38.7079 57.4649 1.5777 22.1544 17.7106 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.13 -0.15 -0.01 -0.14 -0.17 0.02 -0.10 0.26 -0.03 0.12 0.29 0.00 0.00 -0.06 -0.01 -0.02 -0.06 0.01 -0.01 -0.04 0.01 0.00 -0.05 -0.01 0.01 -0.05 -0.01 0.00 -0.02 0.01 -0.01 -0.03 0.01 0.02 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.09 -0.02 -0.05 -0.07 0.01 -0.01 -0.06 0.04 -0.02 -0.03 0.01 -0.01 -0.06 0.02 0.01 -0.05 -0.02 0.02 -0.09 -0.04 0.04 -0.03 -0.05 -0.01 -0.01 0.04 -0.01 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