Gaussian 09 GINC-KIMIK2028 CBGUSER 000233950 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:14,12,13,16,9,7,8,10,11,15,6,5,3,4,1,2/E:(2,3)/CRV:8.3,9.3,10.3,14.2,15.1,16.1/rA:35O1O1NN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s3s6;s2s4s6;s8;s8;s9;s3s4s5;s5;s7;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7249.inp" -scrdir="/scratch/" chk=000233950.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 000233950 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 16 16 16 10 11 10 15 31 11 15 15 16 32 7 9 10 11 8 17 18 12 13 19 14 20 21 22 23 24 25 26 27 28 29 30 33 34 35 1.2106 1.2075 1.4349 1.4299 1.0248 1.4187 1.3226 1.3998 1.483 1.0187 1.5417 1.5586 1.5277 1.5535 1.5456 1.114 1.1108 1.532 1.5301 1.1254 1.5224 1.1119 1.1094 1.0941 1.0976 1.096 1.0954 1.0954 1.0989 1.0959 1.1031 1.0961 1.1016 1.1111 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 11 15 15 16 7 7 7 9 9 10 6 6 6 8 8 17 7 7 7 12 12 13 6 6 6 14 14 20 1 1 3 2 2 4 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 3 3 4 5 5 5 33 33 34 3 3 3 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 31 31 15 16 32 32 9 10 11 10 11 11 8 17 18 17 18 18 12 13 19 13 19 19 14 20 21 20 21 21 3 6 6 4 6 6 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 33 34 35 34 35 35 121.6025 116.8807 121.2757 123.0583 118.4588 118.0712 114.5834 111.2381 108.7676 109.3239 104.5413 107.5605 115.3434 118.8615 107.1949 108.0952 107.6495 108.3346 106.0087 113.3237 113.1844 104.764 110.7662 107.0557 107.1842 114.4402 108.6165 108.7029 109.2278 109.3755 106.1504 116.1248 125.8564 117.9445 119.4559 121.6958 118.8163 112.4868 111.8946 110.7788 107.5324 106.5079 107.3424 112.7381 111.0599 111.8224 106.6599 106.8874 107.3496 112.1449 111.9268 110.9717 106.8695 107.445 107.2072 122.7551 115.368 121.785 108.8641 110.2278 112.8768 108.1711 109.7951 106.7951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 31 31 10 10 31 31 15 15 11 11 16 16 32 32 15 15 15 32 32 32 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 9 9 11 11 7 7 9 9 10 10 6 6 6 17 17 17 18 18 18 7 7 7 13 13 13 19 19 19 7 7 7 12 12 12 19 19 19 6 6 6 20 20 20 21 21 21 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 1 6 1 6 4 5 4 5 2 6 3 5 3 4 3 4 33 34 35 33 34 35 8 17 18 8 17 18 8 17 18 14 20 21 14 20 21 14 20 21 1 3 1 3 1 3 2 4 2 4 2 4 12 13 19 12 13 19 12 13 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -179.8245 3.1231 -5.3974 177.5502 -2.0357 174.5312 -176.219 0.3479 174.9692 -7.053 4.1181 -172.2323 173.538 -9.8584 27.9139 -155.4826 162.9725 44.4751 -74.8462 -50.2478 -168.7452 71.9335 175.8807 -61.9144 51.9657 61.2632 -176.5319 -62.6518 -65.4795 56.7254 170.6055 55.2003 -67.1302 177.7874 172.4201 50.0896 -64.9928 -64.4932 173.1763 58.0939 54.2834 -128.9821 -64.6233 112.1111 177.4889 -5.7767 -51.5034 130.5661 69.4007 -108.5298 -174.4138 7.6556 -66.1863 61.0198 177.4585 171.8363 -60.9577 55.4811 57.6112 -175.1827 -58.7439 82.7486 -38.432 -158.174 -45.7141 -166.8946 73.3634 -162.2552 76.5643 -43.1777 -78.3176 162.0473 42.1531 50.2203 -69.4148 170.691 166.6821 47.047 -72.8473 -70.889 49.2143 168.9376 51.1083 171.2115 -69.0651 166.8896 -73.0072 46.7162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8527 LenP2D= 28359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.10D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00299 0.00322 0.00366 0.00381 0.00420 0.00480 0.00598 0.00724 0.00922 0.01206 0.01600 0.01810 0.02100 0.02871 0.03104 0.03430 0.03896 0.04471 0.04658 0.04805 0.05003 0.05063 0.05352 0.05414 0.05464 0.05563 0.05591 0.05758 0.05898 0.06679 0.07223 0.07600 0.08498 0.09020 0.09492 0.12560 0.12995 0.14967 0.15373 0.15522 0.15789 0.15940 0.15984 0.16001 0.16001 0.16004 0.16007 0.16028 0.16056 0.16083 0.16182 0.17200 0.17492 0.18447 0.22359 0.23396 0.23615 0.24030 0.24925 0.25162 0.25578 0.25702 0.25891 0.26778 0.28021 0.29034 0.29302 0.29418 0.29572 0.30923 0.31074 0.32217 0.32415 0.32522 0.32623 0.32680 0.33255 0.33462 0.33540 0.33756 0.33973 0.33983 0.34111 0.34146 0.34171 0.34204 0.34394 0.34546 0.35413 0.37383 0.39804 0.41272 0.43594 0.44393 0.45964 0.57784 0.82220 0.99727 RFO step: Lambda=-2.73022503D-08. 1 2 0.00112673 0.00000056 0.00000035 0.00000022 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 2.38064 2.38647 2.66488 2.66435 1.93791 2.66125 2.50473 2.60079 2.77750 1.92850 2.95742 3.01580 2.89991 2.94490 2.94853 2.08726 2.09325 2.92764 2.92661 2.10151 2.91179 2.09171 2.09643 2.09109 2.08691 2.09090 2.09035 2.09106 2.08576 2.08579 2.08318 2.09019 2.08816 2.08021 2.08858 2.14888 2.01190 2.12200 2.10044 2.13517 2.08147 2.06654 1.90770 1.92932 1.94251 1.79933 1.87390 2.00304 2.09875 1.84418 1.86220 1.87612 1.88996 1.88347 2.00280 1.99513 1.80363 1.92667 1.85830 1.86191 2.03036 1.85194 1.88448 1.91770 1.90568 1.86657 2.08209 2.16338 2.03632 2.09919 2.08291 2.10016 1.94942 1.95342 1.91819 1.87878 1.86676 1.89425 1.95129 1.91954 1.94987 1.87271 1.87093 1.89676 1.95102 1.95091 1.90289 1.88501 1.87637 1.89543 2.16645 2.01265 2.10407 1.93426 1.87060 1.93627 1.90891 1.90687 1.90637 3.09661 0.00959 -0.01493 -3.10195 0.04992 -3.09682 -3.12357 0.01288 3.06795 -0.12007 0.00890 -3.12729 -3.13366 0.00299 0.01358 -3.13296 2.10444 0.02265 -2.05720 -1.04276 -3.12455 1.07879 3.06238 -1.09738 0.90426 1.09358 -3.06619 -1.06455 -1.15392 0.96950 2.97114 0.96027 -1.17833 3.10871 3.01265 0.87406 -1.12209 -1.14893 2.99566 0.99952 0.87575 -2.32323 -1.16136 1.92285 3.09009 -0.10889 -0.81313 2.37447 1.27396 -1.82163 -3.02070 0.16690 -1.15736 1.09407 3.11027 3.01810 -1.01366 1.00254 0.98743 -3.04433 -1.02813 1.29726 -0.81078 -2.91689 -0.98777 -3.09581 1.08126 -3.00220 1.17294 -0.93317 -1.25265 2.95200 0.84415 1.03640 -1.04213 3.13321 3.04857 0.97003 -1.13781 -1.15863 0.95681 3.05249 0.94515 3.06058 -1.12692 2.98717 -1.18057 0.91511 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00000 0.00000 0.00004 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0.00078 0.00170 0.00017 0.00109 -0.00046 -0.00103 0.00019 -0.00077 -0.00013 0.00075 0.00034 0.00122 -0.00067 -0.00070 -0.00063 -0.00114 -0.00117 -0.00109 -0.00003 -0.00006 -0.00001 -0.00008 -0.00011 -0.00006 -0.00012 -0.00015 -0.00010 -0.00059 -0.00049 -0.00053 -0.00064 -0.00054 -0.00058 -0.00057 -0.00047 -0.00051 -0.00010 -0.00009 -0.00004 -0.00003 -0.00005 -0.00005 0.00036 0.00092 0.00025 0.00082 0.00037 0.00093 -0.00076 -0.00081 -0.00075 -0.00072 -0.00078 -0.00071 -0.00076 -0.00082 -0.00075 0.00015 0.00017 0.00017 0.00019 0.00021 0.00021 0.00012 0.00014 0.00014 -0.00002 0.00001 -0.00006 -0.00006 -0.00002 -0.00010 -0.00002 0.00001 -0.00007 -0.00027 -0.00029 -0.00031 -0.00040 -0.00043 -0.00044 -0.00030 -0.00032 -0.00034 2.38059 2.38649 2.66493 2.66429 1.93792 2.66124 2.50474 2.60080 2.77750 1.92853 2.95738 3.01582 2.89992 2.94486 2.94857 2.08726 2.09325 2.92765 2.92661 2.10148 2.91179 2.09170 2.09643 2.09111 2.08693 2.09092 2.09038 2.09107 2.08576 2.08582 2.08320 2.09020 2.08815 2.08022 2.08862 2.14887 2.01186 2.12204 2.10042 2.13526 2.08144 2.06647 1.90762 1.92926 1.94256 1.79943 1.87384 2.00308 2.09867 1.84419 1.86225 1.87613 1.88997 1.88350 2.00280 1.99512 1.80360 1.92664 1.85831 1.86198 2.03021 1.85191 1.88452 1.91771 1.90578 1.86661 2.08211 2.16343 2.03625 2.09924 2.08293 2.10007 1.94941 1.95345 1.91819 1.87875 1.86678 1.89424 1.95121 1.91954 1.94992 1.87272 1.87091 1.89679 1.95101 1.95094 1.90293 1.88498 1.87639 1.89537 2.16646 2.01264 2.10408 1.93432 1.87036 1.93631 1.90903 1.90685 1.90641 3.09583 0.00882 -0.01514 -3.10216 0.05070 -3.09512 -3.12340 0.01397 3.06750 -0.12110 0.00909 -3.12806 -3.13379 0.00374 0.01392 -3.13174 2.10376 0.02195 -2.05783 -1.04390 -3.12571 1.07770 3.06236 -1.09744 0.90425 1.09350 -3.06630 -1.06461 -1.15404 0.96935 2.97104 0.95967 -1.17881 3.10818 3.01200 0.87352 -1.12267 -1.14950 2.99519 0.99901 0.87565 -2.32332 -1.16139 1.92282 3.09004 -0.10894 -0.81277 2.37539 1.27421 -1.82081 -3.02033 0.16783 -1.15812 1.09325 3.10952 3.01737 -1.01444 1.00182 0.98667 -3.04514 -1.02888 1.29742 -0.81061 -2.91672 -0.98758 -3.09560 1.08147 -3.00208 1.17308 -0.93303 -1.25267 2.95201 0.84409 1.03635 -1.04216 3.13310 3.04855 0.97004 -1.13788 -1.15890 0.95651 3.05218 0.94474 3.06015 -1.12736 2.98688 -1.18090 0.91477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.004565 0.001127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.012109e-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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 16 16 16 10 11 10 15 31 11 15 15 16 32 7 9 10 11 8 17 18 12 13 19 14 20 21 22 23 24 25 26 27 28 29 30 33 34 35 1.2598 1.2629 1.4102 1.4099 1.0255 1.4083 1.3254 1.3763 1.4698 1.0205 1.565 1.5959 1.5346 1.5584 1.5603 1.1045 1.1077 1.5492 1.5487 1.1121 1.5409 1.1069 1.1094 1.1066 1.1043 1.1065 1.1062 1.1065 1.1037 1.1038 1.1024 1.1061 1.105 1.1008 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 10 15 11 15 15 16 7 7 7 9 9 10 6 6 6 8 8 17 7 7 7 12 12 13 6 6 6 14 14 20 1 1 3 2 2 4 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 3 3 4 5 5 5 33 33 34 3 3 3 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 31 31 15 16 32 32 9 10 11 10 11 11 8 17 18 17 18 18 12 13 19 13 19 19 14 20 21 20 21 21 3 6 6 4 6 6 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 33 34 35 34 35 35 123.1217 115.2734 121.5819 120.3461 122.336 119.2594 118.4039 109.3031 110.5419 111.2975 103.0938 107.3664 114.766 120.2495 105.6637 106.6963 107.4936 108.2869 107.9149 114.7522 114.3124 103.3405 110.39 106.473 106.6798 116.3309 106.1082 107.9726 109.8764 109.1874 106.9467 119.295 123.9524 116.6724 120.275 119.3418 120.3304 111.6934 111.9226 109.9042 107.646 106.9576 108.5327 111.8007 109.9813 111.7191 107.2986 107.1964 108.6764 111.7852 111.7789 109.0276 108.0031 107.5082 108.5999 124.1283 115.3166 120.5545 110.8247 107.1775 110.9399 109.3727 109.2555 109.227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 31 31 10 10 31 31 15 15 11 11 16 16 32 32 15 15 15 32 32 32 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 9 9 11 11 7 7 9 9 10 10 6 6 6 17 17 17 18 18 18 7 7 7 13 13 13 19 19 19 7 7 7 12 12 12 19 19 19 6 6 6 20 20 20 21 21 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 1 6 1 6 4 5 4 5 2 6 3 5 3 4 3 4 33 34 35 33 34 35 8 17 18 8 17 18 8 17 18 14 20 21 14 20 21 14 20 21 1 3 1 3 1 3 2 4 2 4 2 4 12 13 19 12 13 19 12 13 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 177.4226 0.5496 -0.8557 -177.7287 2.8602 -177.4346 -178.9674 0.7378 175.7808 -6.8798 0.51 -179.1805 -179.5455 0.1711 0.7781 -179.5053 120.5753 1.2977 -117.8688 -59.7456 -179.0233 61.8102 175.4617 -62.8751 51.8102 62.6574 -175.6795 -60.9942 -66.1149 55.5483 170.2336 55.0192 -67.5131 178.1162 172.612 50.0797 -64.291 -65.8289 171.6388 57.2681 50.1765 -133.1113 -66.5409 110.1713 177.0489 -6.2389 -46.5887 136.0471 72.9925 -104.3717 -173.0733 9.5625 -66.3118 62.6855 178.2052 172.9242 -58.0785 57.4412 56.5757 -174.427 -58.9073 74.3277 -46.4543 -167.1255 -56.595 -177.377 61.9519 -172.0135 67.2045 -53.4666 -71.7717 169.137 48.3662 59.3816 -59.7098 179.5194 174.6701 55.5788 -65.192 -66.3846 54.821 174.8948 54.1529 175.3584 -64.5678 171.1525 -67.6419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 206.13659999999993 AuxInfo=1/0/N:14,12,13,16,9,7,8,10,11,15,6,5,3,4,1,2/E:(2,3)/CRV:8.3,9.3,10.3,14.2,15.1,16.1/rA:35O1O1NN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s3s6;s2s4s6;s8;s8;s9;s3s4s5;s5;s7;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.810675 0.000000 2.248148 4.076692 0.000000 4.102705 2.270612 2.416707 0.000000 4.637113 4.642722 2.391482 2.378938 0.000000 2.442586 2.417135 2.539173 2.559415 4.300178 0.000000 2.981601 2.931039 3.651709 3.682724 5.423610 1.541724 0.000000 3.569072 3.589298 3.935789 4.012133 5.417535 2.658225 1.545590 0.000000 2.979468 3.042213 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5.622131 7.187067 5.897026 7.067165 4.468385 2.999949 1.799941 0.000000 6.619050 5.666494 4.361564 3.577148 2.131416 5.901487 7.242590 7.528501 6.466977 5.600367 4.954145 7.571549 7.014818 7.394528 3.210108 1.105228 7.647122 7.986315 8.617211 7.186162 5.757985 6.631108 8.132026 8.237192 5.964886 7.690340 7.255300 8.273049 7.014977 7.869660 4.557465 2.553323 1.802244 1.798497 0.000000 0.6370875 0.4181293 0.3872761 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= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8483 LenP2D= 28083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.23D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -743.837565877633 -743.515395382770 0.322170494863 -744.099674832475 -0.584279449705 -744.229257807096 -0.129582974621 -744.290082775043 -0.060824967946 -744.312076579748 -0.021993804706 -744.313437947561 -0.001361367813 -744.313616249137 -0.000178301576 -744.313633266437 -0.000017017300 -744.313635672668 -0.000002406231 -744.313603917283 0.000031755384 -744.313604602788 -0.000000685505 -744.313604414390 0.000000188398 -744.313604810737 -0.000000396347 -744.313604825630 -0.000000014893 -744.313604826001 -0.000000000372 -744.313604826119 -0.000000000118 -744.313604826138 -0.000000000019 -744.313604826119 0.000000000019 -744.313604826 19 7.412369092823e+02 -4.182264509378e+03 1.473499659833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46857088e+00 -1.15930166e+00 6.10207565e-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 28 29 30 31 32 33 34 35 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 1 1 1 1 0.043388026 -0.028969199 0.050803617 0.025486309 0.056694525 -0.044296706 -0.006347786 0.015320021 -0.018539516 -0.012352501 -0.004687822 -0.002500951 0.004827996 0.021969640 -0.002319927 -0.003926995 -0.006155133 -0.004751246 0.018054504 0.008142806 -0.000227925 0.010051770 0.001248310 -0.000998400 -0.000164791 0.003234841 0.012272441 -0.052288417 0.016950588 -0.036084256 -0.033612655 -0.057399070 0.043680527 0.005745457 -0.007185434 0.002169407 0.001330373 0.003789813 -0.008768991 0.001376843 0.009881460 -0.006772260 0.008879141 -0.009383110 0.007458457 0.003930438 -0.002401081 -0.010052395 -0.003585210 -0.003684571 0.001864200 -0.002019400 -0.000248485 0.000073388 -0.007745416 0.001309968 0.003353152 -0.001793248 -0.001512821 -0.003072843 -0.000433126 -0.000402055 -0.000452821 -0.007611011 -0.000127504 0.000315203 0.002304885 -0.000846263 0.003370793 0.001952791 -0.004398654 -0.005299807 -0.006106793 -0.001086915 0.001936633 0.002332761 -0.005797009 -0.004349837 0.001160433 0.002736991 -0.001441786 0.005498760 -0.001269374 0.000152628 -0.000345716 -0.000127823 0.000799662 -0.000436861 0.002879307 0.006004281 0.002375238 0.000238417 0.001149038 0.001983373 -0.005683130 0.003022074 -0.001237962 -0.001043769 0.001177784 -0.000114361 -0.003200168 0.007633910 -0.000556849 0.001212704 0.002692471 0.057399070 0.015452678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.330901016692 -744.330947771610 -0.000046754918 -744.330986939633 -0.000039168023 -744.330986275703 0.000000663930 -744.330987497174 -0.000001221472 -744.330987557151 -0.000000059976 -744.330987606335 -0.000000049185 -744.330987609586 -0.000000003250 -744.330987609753 -0.000000000168 -744.330987609794 -0.000000000041 -744.330987609800 -0.000000000006 -744.330987610 11 7.407164296003e+02 -4.149679155084e+03 1.457551292872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.760083 -18.732686 -14.069276 -14.061444 -13.990759 -10.043598 -10.026782 -9.995883 -9.942287 -9.934850 -9.905928 -9.896857 -9.891047 -9.874592 -9.872176 -9.866823 -0.982521 -0.947671 -0.930208 -0.861218 -0.824280 -0.749630 -0.706354 -0.680492 -0.650661 -0.612905 -0.601644 -0.596593 -0.575072 -0.553286 -0.532175 -0.501589 -0.482741 -0.470180 -0.440986 -0.437812 -0.415410 -0.398908 -0.388958 -0.383145 -0.381316 -0.372159 -0.366239 -0.362004 -0.357000 -0.346396 -0.344252 -0.321098 -0.315639 -0.311061 -0.305651 -0.301326 -0.294431 -0.276794 -0.273896 -0.257860 -0.251729 -0.233255 -0.221413 -0.220058 -0.192359 -0.081632 -0.040585 0.010571 0.022615 0.057923 0.074301 0.087822 0.100354 0.105372 0.112492 0.120241 0.123682 0.130039 0.135991 0.139339 0.145894 0.150393 0.157110 0.159901 0.163930 0.166440 0.171051 0.177252 0.186707 0.193063 0.197362 0.200008 0.204670 0.212024 0.217557 0.219439 0.224034 0.235873 0.241204 0.244107 0.250242 0.270329 0.277529 0.283044 0.293765 0.296852 0.304305 0.316309 0.322828 0.331254 0.341682 0.345301 0.362590 0.365510 0.375886 0.380846 0.393346 0.397700 0.404409 0.406118 0.416476 0.429160 0.449418 0.466538 0.485393 0.497718 0.499775 0.509778 0.517209 0.521921 0.526741 0.528568 0.546108 0.558978 0.575388 0.587909 0.600945 0.637926 0.650302 0.691616 0.705569 0.733472 0.745153 0.772904 0.794878 0.798112 0.811288 0.833454 0.845697 0.866879 0.879306 0.893346 0.906207 0.912677 0.934373 0.961408 0.965251 0.975831 1.013097 1.024891 1.036373 1.056792 1.065005 1.079020 1.091943 1.108485 1.118094 1.132643 1.140734 1.145346 1.161716 1.171028 1.181937 1.201888 1.212461 1.231860 1.255933 1.315472 1.330401 1.374516 1.420706 1.446301 1.474051 1.536521 1.761559 1.830030 22.354601 22.441447 22.514299 22.533677 22.546591 22.600841 22.633472 22.656710 22.672760 22.685275 22.712739 31.425286 31.486204 31.558564 41.573665 41.617354 29.116537 29.116376 22.043333 22.046513 22.044261 15.959076 15.955760 15.956181 15.957850 15.957171 15.957933 15.959970 15.957307 15.956842 15.956874 15.956811 2.305127 2.322301 2.342154 2.083613 2.147511 1.468302 1.370209 1.594588 1.464619 1.572593 1.397879 1.546826 1.758237 1.437913 1.465261 1.509171 1.466930 1.586255 1.532803 1.192382 1.011439 1.075468 1.155985 1.225151 2.013230 1.329806 1.277540 1.071460 1.336034 1.728578 1.554513 1.320349 1.267200 1.188049 1.343812 1.273257 1.129057 1.325534 1.330238 1.373102 1.974120 2.197372 2.103597 1.959716 2.330141 2.087122 2.192561 1.276036 2.122303 1.431731 1.634733 1.282402 1.182755 1.201135 1.194330 1.187283 1.182200 1.279312 1.215819 1.507535 1.184411 1.126358 1.301214 1.136822 1.310392 1.636167 1.365889 1.482975 1.125460 1.433565 1.353524 1.348792 1.349722 1.578290 1.161906 1.364570 1.378402 1.258522 1.339430 1.700369 1.694413 2.063971 1.496168 1.590001 1.614178 1.444642 1.482237 1.607453 2.195069 1.619896 1.957021 1.661156 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85914 0.97299 0.86712 1.21627 1.12564 1.03560 0.38499 0.34570 0.28577 1.13252 0.85912 0.97312 0.87285 1.27268 1.01896 1.08070 0.41037 0.28709 0.31767 1.15916 0.83105 0.82841 0.72501 1.00112 1.05827 1.06688 0.14856 0.29890 0.28708 1.15962 0.83041 0.87453 0.72199 1.00027 0.95356 1.02134 0.10925 0.11857 0.25378 1.15910 0.83128 0.81942 0.70920 0.96944 1.07157 1.08002 0.14150 0.29671 0.30140 1.17435 0.81388 0.72347 0.57763 0.88588 0.84504 0.85855 0.05598 -0.00790 -0.00154 1.17431 0.81414 0.72257 0.67308 0.83080 0.91307 0.90703 0.13052 0.16382 0.15250 1.17436 0.81413 0.72303 0.56428 0.90205 0.84521 0.85138 0.11684 0.02327 0.02776 1.17435 0.81413 0.72487 0.65456 0.91838 0.85618 0.86059 0.17470 0.07205 0.14911 1.17459 0.81381 0.79289 0.27379 0.81317 0.83783 0.80944 0.06988 0.15965 0.11964 1.17457 0.81388 0.78817 0.34246 0.85162 0.79726 0.82055 0.12538 0.12361 0.16056 1.17426 0.81431 0.72455 0.70266 0.90901 0.87286 0.92076 0.22383 0.15592 0.20351 1.17425 0.81431 0.72401 0.70493 0.90323 0.92814 0.87360 0.19406 0.21902 0.16138 1.17422 0.81435 0.72252 0.70529 0.91234 0.86927 0.93262 0.21491 0.15546 0.21443 1.17442 0.81446 0.78530 0.16323 0.85078 0.85628 0.82717 0.01047 0.13665 0.16329 1.17424 0.81442 0.73245 0.70882 0.88174 0.94169 0.86838 0.14695 0.19275 0.14862 0.51171 0.24174 0.51171 0.27199 0.51653 0.29368 0.51098 0.24439 0.51424 0.27850 0.51472 0.28073 0.51028 0.25562 0.51146 0.28164 0.51300 0.27368 0.51162 0.28670 0.50960 0.25035 0.51274 0.26362 0.50629 0.22458 0.50983 0.28226 0.48744 0.19315 0.49676 0.19849 0.51065 0.25999 0.49929 0.19433 0.51061 0.25956 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 34 35 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 H H H H -0.225738 -0.225073 -0.404446 -0.043322 -0.379640 0.074650 -0.481853 -0.042317 -0.398909 0.135315 0.001937 -0.701664 -0.696946 -0.715422 0.217958 -0.610059 0.246548 0.216308 0.189784 0.244627 0.207254 0.204547 0.234094 0.206895 0.213323 0.201681 0.240056 0.223643 0.269130 0.207907 0.319414 0.304746 0.229363 0.306380 0.229830 0.00000 -1.75065463e+00 -1.32694163e+00 6.84324642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4497 -3.3727 1.7394 5.8482 -75.9918 -100.7146 -105.5111 10.9063 -5.5815 8.4887 18.0807 -6.6421 -11.4386 10.9063 -5.5815 8.4887 -75.0414 -33.1505 -8.4671 -12.6987 -31.7205 -3.1895 -10.5565 -6.0787 14.5535 12.4322 -2031.3333 -1329.4729 -1104.3605 31.8295 -22.9154 -19.9735 -54.5634 -63.9906 -42.1489 -581.0321 -551.3057 -405.7743 -39.1178 -39.7741 5.9949 0 -744.3309876 6.885E-9 1.317E-5 13.4425471,-4.9382287,-8.5043184,8.1085487,-4.1497022,6.311118 C01 [X(C11H19N3O2)] -1.7506546 -1.3269416 0.6843246 @ -0.000017734 0.000020824 -0.000018062 0.000005625 0.000006776 -0.000001520 -0.000031205 0.000007813 -0.000026699 -0.000010270 0.000012191 0.000032860 0.000004486 0.000024628 -0.000008328 -0.000018840 0.000000482 -0.000011424 -0.000000428 0.000023463 0.000025087 0.000005680 -0.000004421 -0.000010921 -0.000006876 0.000016603 0.000007373 0.000033214 -0.000020769 0.000039702 0.000002956 -0.000015831 -0.000021693 0.000007015 0.000002100 0.000003948 0.000004914 0.000002862 0.000004188 -0.000006080 -0.000011448 -0.000005436 0.000039887 -0.000049330 -0.000026329 -0.000010766 -0.000018636 -0.000013224 0.000001308 0.000005275 0.000000899 -0.000003492 0.000001879 0.000000936 -0.000003778 0.000005975 0.000009758 -0.000004764 -0.000000169 -0.000004528 -0.000004969 -0.000001990 -0.000001802 -0.000004403 0.000000942 0.000003679 0.000003961 0.000000189 0.000009819 0.000008320 -0.000000985 0.000003969 -0.000002845 -0.000002846 0.000004597 0.000006690 -0.000004778 0.000001183 -0.000000943 0.000001505 0.000000653 0.000004323 0.000001449 -0.000006460 -0.000000597 0.000006761 -0.000005512 -0.000009432 0.000008882 -0.000001871 0.000005619 -0.000003379 0.000001830 -0.000001774 -0.000000294 0.000009951 0.000000941 -0.000008337 0.000004363 0.000013847 -0.000002194 0.000005789 -0.000009590 -0.000005193 -0.000006774 206.13659999999993 AuxInfo=1/0/N:14,12,13,16,9,7,8,10,11,15,6,5,3,4,1,2/E:(2,3)/CRV:8.3,9.3,10.3,14.2,15.1,16.1/rA:35O1O1NN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s3s6;s2s4s6;s8;s8;s9;s3s4s5;s5;s7;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000233950 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:14,12,13,16,9,7,8,10,11,15,6,5,3,4,1,2/E:(2,3)/CRV:8.3,9.3,10.3,14.2,15.1,16.1/rA:35O1O1NN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s3s6;s2s4s6;s8;s8;s9;s3s4s5;s5;s7;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8236.inp" -scrdir="/scratch/" chk=000233950-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 000233950 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000432 0.000081 0.109991 0.029191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.469452e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.0804437029 198 460 198 61 61 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 35 35 35 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 0 0 206.13659999999993 AuxInfo=1/0/N:14,12,13,16,9,7,8,10,11,15,6,5,3,4,1,2/E:(2,3)/CRV:8.3,9.3,10.3,14.2,15.1,16.1/rA:35O1O1NN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s3s6;s2s4s6;s8;s8;s9;s3s4s5;s5;s7;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871811 0.000000 2.305264 4.089566 0.000000 4.181450 2.317602 2.416940 0.000000 4.656032 4.662682 2.354049 2.346406 0.000000 2.470094 2.439691 2.507260 2.574540 4.248868 0.000000 3.007858 2.944523 3.693286 3.769549 5.503910 1.565000 0.000000 3.636955 3.627275 4.081270 4.200152 5.688635 2.709980 1.560292 0.000000 2.995554 3.097140 3.428037 3.500910 5.094571 1.595895 2.578242 4.052022 0.000000 1.259782 3.761880 1.410193 2.925864 3.680457 1.534566 2.547453 3.232886 2.451813 0.000000 3.795477 1.262865 2.828395 1.408271 3.640187 1.558375 2.578642 3.293808 2.541665 2.605192 0.000000 3.194711 4.792586 3.805493 4.674404 5.542128 3.356012 2.618939 1.549239 4.732645 3.129192 4.124610 0.000000 4.720573 3.211142 4.417725 3.822282 5.401761 3.314587 2.612031 1.548697 4.768922 3.985099 3.140246 2.543713 0.000000 4.422322 3.082986 4.846653 4.330221 6.263565 2.665059 3.093762 4.604498 1.540853 3.890528 3.157446 5.634667 5.183355 0.000000 3.607877 3.514984 1.409916 1.325444 1.376280 2.875784 4.154705 4.486922 3.815964 2.479788 2.371942 4.519506 4.353755 4.989921 0.000000 6.035224 4.982355 3.738878 2.838026 1.469792 5.233395 6.455456 6.591852 6.029687 4.965524 4.245733 6.627468 6.003076 6.978616 2.493672 0.000000 4.013721 2.588568 4.532100 4.081492 6.108000 2.145371 1.104532 2.165780 2.766714 3.465818 2.719057 3.533737 2.816010 2.691924 4.753378 6.885304 0.000000 2.735632 3.934070 4.097621 4.640822 6.171913 2.161556 1.107701 2.178563 2.688893 2.752588 3.502734 2.826872 3.540103 3.243441 4.836416 7.254101 1.788768 0.000000 4.396325 4.321070 5.145159 5.232188 6.799234 3.565149 2.114697 1.112070 4.684539 4.180471 4.208259 2.148004 2.150306 4.990482 5.586399 7.677444 2.381496 2.405511 0.000000 2.563923 4.111986 3.701444 4.365665 5.669887 2.179975 2.822941 4.269342 1.106884 2.527912 3.475758 4.719175 5.275588 2.181550 4.427775 6.762669 3.202591 2.485294 4.795650 0.000000 3.332741 3.396778 3.257094 3.283453 4.604719 2.206855 3.527097 4.888081 1.109384 2.684083 2.721129 5.437847 5.436650 2.174530 3.485751 5.481433 3.750745 3.717553 5.638221 1.780949 0.000000 2.904423 4.687315 2.971024 4.049158 4.566637 3.223865 3.016287 2.211781 4.682589 2.662146 3.818072 1.106559 2.785718 5.777675 3.675129 5.693074 3.993670 3.368520 3.087947 4.753548 5.184440 0.000000 2.764342 5.392123 4.025508 5.277746 6.049406 3.559621 2.809717 2.212975 4.677375 3.131692 4.657826 1.104346 3.519069 5.640609 5.000865 7.265386 3.797369 2.573202 2.554307 4.406087 5.422956 1.784636 0.000000 4.231397 5.566028 4.725389 5.483841 6.238905 4.402859 3.551984 2.188964 5.808631 4.197158 5.008614 1.106458 2.801451 6.629250 5.341126 7.236952 4.327655 3.766633 2.433517 5.805926 6.523182 1.778461 1.794600 0.000000 4.538551 2.981351 3.722107 2.981355 4.384414 3.151128 2.988797 2.212350 4.686245 3.626413 2.669573 2.809045 1.106165 5.293684 3.450653 4.931239 3.337376 3.977003 3.092060 5.285374 5.148939 2.595552 3.820488 3.174088 0.000000 5.485658 4.249157 5.217962 4.743834 6.083025 4.364666 3.550848 2.189538 5.837957 4.866847 4.208257 2.784043 1.106540 6.249436 5.174213 6.629030 3.764466 4.344469 2.451200 6.275416 6.516928 3.111198 3.814601 2.585122 1.782122 0.000000 5.354024 2.724867 5.017279 3.956601 5.859574 3.517791 2.809540 2.209482 4.765383 4.530639 3.094591 3.517485 1.103735 4.858093 4.773995 6.294053 2.569537 3.807674 2.539937 5.406077 5.450385 3.810687 4.387207 3.817377 1.778696 1.795788 0.000000 4.627347 3.485120 5.395578 4.998631 6.995418 2.998098 2.839284 4.296266 2.203377 4.261457 3.682635 5.421079 5.020443 1.103752 5.660441 7.761670 2.253820 2.816481 4.443810 2.509686 3.103243 5.773664 5.366174 6.342373 5.358486 6.009179 4.658912 0.000000 5.060894 2.389908 5.039027 3.969060 6.092205 2.910346 3.397213 4.745107 2.202250 4.294911 2.824570 5.919850 4.989457 1.102373 4.874614 6.593717 2.805443 3.852468 5.175789 3.109164 2.585829 6.004171 6.120651 6.855260 5.033751 6.060110 4.491194 1.784828 0.000000 5.024325 4.037713 5.526992 5.116836 6.891766 3.595428 4.121582 5.660262 2.170006 4.620107 4.089951 6.611451 6.285976 1.106079 5.698260 7.588587 3.758891 4.107637 6.017003 2.535826 2.447505 6.727863 6.516024 7.631796 6.364786 7.353150 5.955910 1.782201 1.793448 0.000000 2.470434 5.114046 1.025500 3.335145 2.562471 3.423054 4.497299 4.768822 4.217758 2.067639 3.853476 4.187032 5.186695 5.704765 2.134003 4.031967 5.419021 4.748358 5.801721 4.296871 3.984268 3.266459 4.271698 5.025714 4.487693 5.875441 5.892350 6.239308 5.983483 6.306106 0.000000 4.673929 5.552339 2.507629 3.259533 1.020519 4.791965 6.021261 6.158311 5.597139 3.916881 4.445887 5.768046 6.019737 6.894977 2.075709 2.151453 6.744200 6.563805 7.265834 6.010372 5.087382 4.724348 6.165195 6.434266 5.029705 6.634633 6.598417 7.609850 6.848080 7.475550 2.285840 0.000000 6.650016 5.672015 4.365281 3.605778 2.129816 5.962718 7.040403 6.946148 6.923329 5.627602 4.978452 6.862771 6.224643 7.886666 3.224043 1.105008 7.505431 7.867330 8.016233 7.627666 6.462022 5.890555 7.578234 7.324187 5.120471 6.685261 6.590802 8.599712 7.487572 8.563432 4.544897 2.540027 0.000000 6.126455 4.172562 3.930852 2.319826 2.080317 4.882647 6.042885 6.225386 5.669457 4.945553 3.653599 6.510255 5.501915 6.419983 2.533606 1.100801 6.314765 6.934816 7.265778 6.529314 5.189403 5.694876 7.218273 7.130702 4.472917 6.178609 5.622131 7.187067 5.897027 7.067164 4.468385 2.999949 1.799941 0.000000 6.619050 5.666495 4.361564 3.577148 2.131417 5.901487 7.242590 7.528501 6.466977 5.600368 4.954146 7.571549 7.014818 7.394528 3.210108 1.105227 7.647122 7.986315 8.617211 7.186162 5.757985 6.631108 8.132026 8.237192 5.964886 7.690340 7.255300 8.273050 7.014978 7.869660 4.557465 2.553322 1.802244 1.798498 0.000000 C11H19N3O2 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 0 0 206.13659999999993 AuxInfo=1/0/N:14,12,13,16,9,7,8,10,11,15,6,5,3,4,1,2/E:(2,3)/CRV:8.3,9.3,10.3,14.2,15.1,16.1/rA:35O1O1NN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s3s6;s2s4s6;s8;s8;s9;s3s4s5;s5;s7;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6370875 0.4181293 0.3872761 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= 9045 NPrTT= 45543 LenC2= 8483 LenP2D= 28083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.23D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -743.847853621452 -742.849343939980 0.998509681472 -743.750079848266 -0.900735908286 -744.145344952636 -0.395265104369 -744.245441916738 -0.100096964102 -744.323985622394 -0.078543705657 -744.328722003223 -0.004736380828 -744.330636123028 -0.001914119806 -744.330830046116 -0.000193923087 -744.330840982979 -0.000010936863 -744.331005980900 -0.000164997922 -744.331006157121 -0.000000176221 -744.331006258822 -0.000000101701 -744.331006382702 -0.000000123880 -744.331006424006 -0.000000041303 -744.331006425521 -0.000000001515 -744.331006425730 -0.000000000209 -744.331006425757 -0.000000000026 -744.331006425767 -0.000000000010 -744.331006426 19 7.407162668516e+02 -4.149678922215e+03 1.457551205234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024984. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 2.88D+02 8.62D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 9.11D+01 1.50D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 1.86D-01 4.71D-02. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 7.04D-05 6.33D-04. 57 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 4.37D-09 1.22D-05. 5 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 4.35D-13 1.03D-07. 1 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 2.91D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 483 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.073 11.548 130.299 -2.248 -8.776 135.573 313.247 32.805 204.667 -18.406 -45.881 281.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2504.400S 2017-12-19T00:20:33.000+01:00 -18.76008 -18.73268 -14.06927 -14.06145 -13.99077 -10.04360 -10.02679 -9.99590 -9.94229 -9.93487 -9.90593 -9.89685 -9.89106 -9.87459 -9.87216 -9.86682 -0.98252 -0.94767 -0.93021 -0.86122 -0.82428 -0.74964 -0.70635 -0.68049 -0.65066 -0.61291 -0.60164 -0.59659 -0.57507 -0.55329 -0.53218 -0.50159 -0.48275 -0.47018 -0.44099 -0.43781 -0.41541 -0.39891 -0.38895 -0.38314 -0.38132 -0.37216 -0.36624 -0.36200 -0.35700 -0.34640 -0.34426 -0.32110 -0.31564 -0.31106 -0.30565 -0.30133 -0.29443 -0.27680 -0.27389 -0.25786 -0.25173 -0.23326 -0.22141 -0.22006 -0.19236 -0.08164 -0.04059 0.01057 0.02260 0.05792 0.07430 0.08782 0.10035 0.10537 0.11249 0.12024 0.12369 0.13004 0.13598 0.13934 0.14590 0.15039 0.15711 0.15990 0.16393 0.16643 0.17105 0.17725 0.18671 0.19306 0.19735 0.20001 0.20467 0.21202 0.21756 0.21944 0.22403 0.23588 0.24120 0.24410 0.25023 0.27033 0.27752 0.28304 0.29377 0.29686 0.30431 0.31628 0.32283 0.33124 0.34168 0.34530 0.36256 0.36551 0.37588 0.38084 0.39335 0.39773 0.40440 0.40611 0.41647 0.42916 0.44941 0.46653 0.48537 0.49772 0.49977 0.50977 0.51719 0.52191 0.52673 0.52856 0.54607 0.55896 0.57540 0.58790 0.60093 0.63789 0.65029 0.69158 0.70555 0.73348 0.74514 0.77289 0.79488 0.79809 0.81129 0.83344 0.84569 0.86686 0.87929 0.89334 0.90622 0.91268 0.93437 0.96141 0.96526 0.97585 1.01309 1.02488 1.03636 1.05679 1.06502 1.07902 1.09196 1.10848 1.11808 1.13265 1.14072 1.14535 1.16172 1.17103 1.18194 1.20188 1.21246 1.23186 1.25594 1.31547 1.33039 1.37450 1.42069 1.44630 1.47406 1.53652 1.76156 1.83002 22.35460 22.44144 22.51429 22.53368 22.54659 22.60084 22.63347 22.65672 22.67276 22.68526 22.71274 31.42528 31.48621 31.55856 41.57367 41.61736 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 34 35 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 H H H H -0.225735 -0.225027 -0.404401 -0.043263 -0.379624 0.074191 -0.482410 -0.041690 -0.398626 0.135499 0.002040 -0.701668 -0.697188 -0.715401 0.217776 -0.609965 0.246673 0.216407 0.189698 0.244577 0.207225 0.204519 0.234072 0.206860 0.213351 0.201705 0.240102 0.223643 0.269105 0.207891 0.319402 0.304747 0.229357 0.306351 0.229805 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 O O N N N C C C C C C C C C C C -0.225735 -0.225027 -0.084998 -0.043263 -0.074877 0.074191 -0.019330 0.148008 0.053176 0.135499 0.002040 -0.056217 -0.042030 -0.014761 0.217776 0.155548 0.00000 -1.83087558e+00 -7.25988791e-01 1.18924009e+00 1.80072692e+02 1.15481877e+01 1.30299478e+02 -2.24810494e+00 -8.77554175e+00 1.35573393e+02 -3.8524 -3.3588 -0.0006 -0.0001 0.0005 15.3636 30.0355 35.8599 90.3385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9951 35.7134 90.3317 97.3642 107.6837 127.9919 146.5870 158.2466 174.7830 191.0548 206.5467 209.7498 231.6228 249.5141 261.6521 267.9606 279.4312 338.3068 360.0706 368.5935 377.3167 434.4993 450.3100 479.8817 488.2512 541.1201 599.5218 630.7527 657.0814 688.7144 712.1777 720.5659 733.4018 775.7065 798.0168 836.1431 911.4145 917.9781 948.0533 960.6127 972.6738 986.3722 1006.8628 1051.5123 1072.1624 1086.3989 1096.1763 1107.4376 1127.1706 1145.5245 1168.1008 1203.7824 1212.5385 1250.2268 1265.2954 1280.3448 1294.0949 1315.2321 1325.8457 1343.5825 1361.4914 1381.6810 1394.4323 1399.3101 1411.7766 1418.9563 1444.0804 1458.5375 1464.7125 1466.4959 1471.1543 1476.4239 1478.8779 1489.9329 1492.1860 1492.7835 1536.7127 1556.4514 1633.2544 1636.7264 2947.2513 2970.6776 2971.5946 2975.8085 2984.5585 2989.6128 2996.5899 3035.7600 3054.5812 3062.6883 3065.0420 3068.8188 3077.4271 3081.2167 3088.2701 3104.0705 3117.5030 3490.1237 3562.7281 3.6742 3.0460 2.5408 2.5220 1.1972 3.1564 3.2354 5.7345 3.9481 3.0410 3.4827 2.7182 1.7192 1.2278 1.7973 2.0038 1.4195 3.6826 5.7526 2.0458 2.0331 4.3320 1.1860 4.5263 9.5034 2.8493 6.8461 1.7365 3.3639 8.0104 4.1013 3.6693 3.4535 1.8107 2.1403 1.9850 1.2459 3.2161 1.9751 1.6187 3.4440 2.4460 1.9365 3.4557 2.5217 1.9980 1.5813 2.1442 1.2787 2.6200 2.3465 2.0637 3.4953 1.8646 1.2473 3.2052 1.3800 1.5127 1.3653 1.4540 1.3104 1.2076 1.2135 1.2088 1.8563 1.1899 1.0840 1.0570 1.1688 1.0888 1.0506 1.0596 1.0551 1.0540 1.0457 1.0522 1.8552 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