Gaussian 09 GINC-KIMIK2031 CBGUSER 000249254 EM64L-G09RevD.01 3-Feb-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 250.18739999999985 0 1 AuxInfo=1/0/N:20,16,19,17,18,15,14,12,13,11,10,9,7,6,5,8,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s10;s11s14;s9;s12;s13;s17s18;s16;s9;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7388.inp" -scrdir="/scratch/" chk=000249254.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 000249254 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 4 25 8 4 8 9 5 7 6 10 8 11 12 13 16 21 22 14 23 15 24 17 26 18 27 15 28 29 20 30 19 31 19 32 33 34 35 1.4254 0.9839 1.2087 1.5013 1.4186 1.4772 1.5335 1.5133 1.417 1.3809 1.5002 1.3826 1.4029 1.4005 1.5062 1.116 1.1204 1.4111 1.0894 1.4101 1.0906 1.3966 1.0901 1.3982 1.093 1.3936 1.0906 1.0901 1.3307 1.0917 1.3996 1.0887 1.3979 1.0888 1.0889 1.0806 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 1 1 1 3 3 5 4 4 6 5 5 8 4 4 12 2 2 3 3 3 3 16 16 21 5 5 14 6 6 15 7 7 17 7 7 18 10 10 15 11 11 14 9 9 20 12 12 19 13 13 19 17 17 18 16 16 34 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 8 9 9 3 5 7 5 7 7 6 10 10 8 11 11 12 13 13 3 6 6 16 21 22 21 22 22 14 23 23 15 24 24 17 26 26 18 27 27 15 28 28 14 29 29 20 30 30 19 31 31 19 32 32 18 33 33 34 35 35 111.3443 113.4889 122.2065 123.8911 108.2394 111.0518 106.8165 101.5968 113.9769 115.0342 109.8609 129.1309 121.0064 109.6292 121.2488 129.1208 119.3874 120.4532 120.1585 124.6531 129.9915 105.3337 112.8384 108.1622 107.9701 111.1584 109.1348 107.3844 117.9173 121.2345 120.8482 117.8748 121.0141 121.1111 119.7636 120.1746 120.0617 119.8014 119.6682 120.5301 121.0829 119.0583 119.8588 120.8693 119.1833 119.9473 122.5564 115.3763 122.06 120.1348 119.8772 119.9879 120.1176 119.7948 120.0874 120.0237 119.9432 120.033 122.969 124.1969 112.8342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 25 25 25 8 8 8 9 9 9 4 4 9 9 4 4 4 8 8 8 1 1 3 3 7 7 1 1 3 3 5 5 4 4 10 10 4 4 6 6 5 5 11 11 5 5 8 8 4 4 13 13 4 4 12 12 3 3 21 21 22 22 5 5 23 23 6 6 24 24 7 7 26 26 7 7 27 27 10 10 28 28 9 9 30 30 12 12 31 31 13 13 32 32 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 3 5 7 1 5 7 1 5 7 2 6 2 6 16 21 22 16 21 22 6 10 6 10 6 10 12 13 12 13 12 13 8 11 8 11 14 23 14 23 2 3 2 3 15 24 15 24 17 26 17 26 18 27 18 27 20 30 20 30 20 30 15 28 15 28 14 29 14 29 19 31 19 31 19 32 19 32 11 29 11 29 34 35 34 35 18 33 18 33 17 33 17 33 -54.7554 55.9545 -177.888 120.0139 3.0312 -121.3044 -67.1016 175.9157 51.5801 178.5363 -3.0164 5.79 -175.7628 -83.7628 39.6282 155.5392 88.3711 -148.2379 -32.3269 -116.7455 62.7524 -1.8258 177.6721 121.7947 -58.7074 -169.1017 11.2518 71.4087 -108.2378 -45.3689 134.9845 0.1647 179.8051 -179.3809 0.2596 -179.6647 0.3908 -0.2157 179.8398 -179.9725 1.6947 0.4237 -177.9091 -0.0952 179.9134 179.4682 -0.5231 -179.8251 0.1365 -0.1775 179.7841 179.9134 -0.3058 0.2696 -179.9496 161.8243 -19.1396 40.1105 -140.8534 -78.1449 100.8912 0.0204 -179.9202 179.9651 0.0245 -0.1002 179.9359 179.8912 -0.0727 0.0262 179.9473 -179.9355 -0.0144 -0.2107 179.9466 -179.9896 0.1677 0.1399 -179.8965 -179.9199 0.0437 178.7825 -1.2202 -0.1899 179.8074 0.0324 179.9506 -179.8886 0.0296 0.0602 -179.858 179.9024 -0.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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= 11325 NPrTT= 58435 LenC2= 10395 LenP2D= 34303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.49D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00185 0.00527 0.00707 0.00922 0.01025 0.01258 0.01348 0.01534 0.01677 0.01710 0.01970 0.02019 0.02066 0.02072 0.02091 0.02102 0.02104 0.02111 0.02116 0.02119 0.02144 0.02164 0.02203 0.02209 0.03001 0.03023 0.04134 0.05013 0.06403 0.06532 0.07252 0.10460 0.11441 0.12829 0.13416 0.14799 0.15917 0.15976 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16010 0.16290 0.16775 0.21763 0.21997 0.22003 0.22032 0.22160 0.22612 0.23016 0.23889 0.24324 0.24672 0.24868 0.25590 0.26435 0.28949 0.30873 0.31167 0.31549 0.32003 0.32130 0.33031 0.34615 0.34644 0.34742 0.34756 0.34809 0.34827 0.34889 0.34940 0.34956 0.35020 0.35506 0.35900 0.36049 0.36875 0.39724 0.41217 0.41444 0.41704 0.42292 0.43310 0.45446 0.45772 0.45897 0.46141 0.46886 0.47444 0.49962 0.51646 0.60281 0.87916 RFO step: Lambda=-1.43151118D-08. 1 2 3 0.00170519 0.00000135 0.00000000 0.00000080 0.00000004 0.00000004 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 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.78429 1.87440 2.38750 2.82191 2.65367 2.78485 2.90047 2.90000 2.66699 2.65353 2.83156 2.65615 2.67724 2.67019 2.87144 2.08766 2.09407 2.68026 2.06880 2.67567 2.06880 2.66420 2.07214 2.67225 2.06520 2.68217 2.07047 2.07008 2.55965 2.07741 2.67452 2.07055 2.66978 2.07096 2.07089 2.07008 2.07379 1.88235 1.98828 2.14939 2.14285 1.92550 1.94465 1.86046 1.76535 1.97424 1.99468 1.92240 2.24930 2.11124 1.90350 2.12372 2.25594 2.07661 2.11928 2.08729 2.19202 2.24648 1.84466 1.98885 1.89231 1.84869 1.93415 1.90374 1.89217 2.05762 2.11261 2.11294 2.05594 2.09909 2.12816 2.10005 2.09206 2.09108 2.09487 2.07802 2.11029 2.11280 2.08646 2.08392 2.10505 2.09287 2.08526 2.16923 2.01262 2.10056 2.09624 2.09149 2.09546 2.10050 2.08840 2.09429 2.08740 2.09708 2.09870 2.12259 2.12276 2.03778 -1.11925 0.82706 3.01408 2.02636 -0.03363 -2.17476 -1.03857 -3.09857 1.04349 -3.10471 0.02835 -0.03945 3.09361 -1.59391 0.56870 2.59647 1.63104 -2.48953 -0.46177 -2.02007 1.09792 0.02597 -3.13922 2.15290 -1.01229 -3.08622 0.05653 1.07783 -2.06261 -0.92997 2.21277 -0.01119 3.12276 -3.13136 0.00260 -3.11690 0.03104 -0.00115 -3.13640 3.12291 -0.00980 -0.01029 3.14019 -0.00142 3.13906 3.13084 -0.01186 -3.13618 0.00367 0.00428 -3.13905 3.13202 -0.01183 -0.00842 3.13092 2.26574 -0.91835 0.12588 -3.05822 -1.95594 1.14315 -0.00136 -3.13988 3.13389 -0.00464 -0.00109 3.13963 -3.14155 -0.00083 0.00225 3.14123 -3.13760 0.00138 0.00607 -3.13823 -3.13322 0.00566 0.00251 -3.13821 3.14104 0.00032 3.09943 -0.05391 0.00236 3.13221 -0.00462 3.13938 3.13959 0.00041 0.00047 3.13965 -3.13840 0.00078 0.00003 0.00001 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00002 -0.00007 -0.00138 -0.00140 -0.00155 -0.00025 -0.00018 -0.00013 0.00085 0.00093 0.00098 0.00021 0.00025 -0.00090 -0.00087 0.00058 0.00063 0.00055 0.00179 0.00184 0.00176 0.00006 0.00019 0.00003 0.00017 0.00014 0.00027 -0.00196 -0.00256 -0.00206 -0.00265 -0.00210 -0.00269 0.00011 0.00005 -0.00001 -0.00007 -0.00008 -0.00003 0.00007 0.00012 -0.00018 -0.00021 -0.00011 -0.00015 0.00003 0.00004 -0.00004 -0.00004 -0.00063 -0.00067 -0.00005 -0.00008 0.00060 0.00076 0.00000 0.00016 0.00020 0.00006 0.00016 0.00001 0.00018 0.00003 -0.00003 0.00000 -0.00008 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00007 0.00005 0.00007 0.00007 -0.00009 -0.00009 -0.00001 0.00000 -0.00005 -0.00003 -0.00016 -0.00011 -0.00001 0.00004 0.00003 -0.00001 0.00005 0.00002 -0.00008 -0.00005 -0.00009 -0.00005 2.78446 1.87440 2.38742 2.82186 2.65371 2.78483 2.90047 2.89992 2.66700 2.65351 2.83159 2.65614 2.67726 2.67017 2.87142 2.08767 2.09409 2.68027 2.06880 2.67569 2.06880 2.66418 2.07215 2.67226 2.06520 2.68216 2.07046 2.07008 2.55965 2.07741 2.67453 2.07055 2.66976 2.07096 2.07090 2.07009 2.07380 1.88233 1.98829 2.14926 2.14288 1.92549 1.94458 1.86050 1.76537 1.97436 1.99457 1.92238 2.24932 2.11125 1.90351 2.12370 2.25594 2.07654 2.11935 2.08729 2.19206 2.24647 1.84462 1.98896 1.89229 1.84861 1.93414 1.90375 1.89215 2.05762 2.11262 2.11293 2.05595 2.09911 2.12813 2.10006 2.09201 2.09112 2.09486 2.07803 2.11030 2.11279 2.08645 2.08395 2.10506 2.09285 2.08528 2.16916 2.01265 2.10059 2.09623 2.09150 2.09546 2.10050 2.08840 2.09428 2.08740 2.09709 2.09870 2.12268 2.12274 2.03771 -1.12063 0.82567 3.01253 2.02611 -0.03381 -2.17489 -1.03772 -3.09763 1.04447 -3.10450 0.02860 -0.04036 3.09275 -1.59333 0.56933 2.59702 1.63283 -2.48770 -0.46000 -2.02001 1.09812 0.02600 -3.13905 2.15303 -1.01202 -3.08818 0.05397 1.07577 -2.06526 -0.93207 2.21008 -0.01108 3.12281 -3.13137 0.00252 -3.11698 0.03101 -0.00108 -3.13628 3.12273 -0.01001 -0.01040 3.14004 -0.00139 3.13910 3.13080 -0.01190 -3.13682 0.00300 0.00423 -3.13914 3.13261 -0.01107 -0.00842 3.13108 2.26595 -0.91829 0.12603 -3.05821 -1.95575 1.14319 -0.00139 -3.13988 3.13381 -0.00468 -0.00108 3.13963 -3.14155 -0.00084 0.00229 3.14124 -3.13753 0.00143 0.00614 -3.13816 -3.13332 0.00557 0.00250 -3.13821 3.14100 0.00029 3.09927 -0.05402 0.00235 3.13225 -0.00459 3.13937 3.13964 0.00042 0.00039 3.13960 -3.13849 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000007 0.008269 0.001705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.432730e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 4 25 8 4 8 9 5 7 6 10 8 11 12 13 16 21 22 14 23 15 24 17 26 18 27 15 28 29 20 30 19 31 19 32 33 34 35 1.4734 0.9919 1.2634 1.4933 1.4043 1.4737 1.5349 1.5346 1.4113 1.4042 1.4984 1.4056 1.4167 1.413 1.5195 1.1047 1.1081 1.4183 1.0948 1.4159 1.0948 1.4098 1.0965 1.4141 1.0929 1.4193 1.0956 1.0954 1.3545 1.0993 1.4153 1.0957 1.4128 1.0959 1.0959 1.0954 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 1 1 1 3 3 5 4 4 6 5 5 8 4 4 12 2 2 3 3 3 3 16 16 21 5 5 14 6 6 15 7 7 17 7 7 18 10 10 15 11 11 14 9 9 20 12 12 19 13 13 19 17 17 18 16 16 34 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 8 9 9 3 5 7 5 7 7 6 10 10 8 11 11 12 13 13 3 6 6 16 21 22 21 22 22 14 23 23 15 24 24 17 26 26 18 27 27 15 28 28 14 29 29 20 30 30 19 31 31 19 32 32 18 33 33 34 35 35 107.8505 113.92 123.1507 122.776 110.323 111.4204 106.5966 101.1468 113.1159 114.2866 110.1455 128.8756 120.9652 109.0622 121.68 129.256 118.9812 121.4259 119.5929 125.5933 128.7136 105.691 113.9525 108.4214 105.9223 110.8188 109.0761 108.4134 117.8929 121.0438 121.0623 117.7966 120.2691 121.9343 120.3238 119.8662 119.8099 120.0272 119.062 120.9106 121.0543 119.5455 119.4 120.6108 119.9125 119.4768 124.2874 115.3147 120.3531 120.1057 119.8334 120.0608 120.3496 119.6564 119.9939 119.5989 120.154 120.2469 121.6157 121.6251 116.756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 25 25 25 8 8 8 9 9 9 4 4 9 9 4 4 4 8 8 8 1 1 3 3 7 7 1 1 3 3 5 5 4 4 10 10 4 4 6 6 5 5 11 11 5 5 8 8 4 4 13 13 4 4 12 12 3 3 21 21 22 22 5 5 23 23 6 6 24 24 7 7 26 26 7 7 27 27 10 10 28 28 9 9 30 30 12 12 31 31 13 13 32 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 3 5 7 1 5 7 1 5 7 2 6 2 6 16 21 22 16 21 22 6 10 6 10 6 10 12 13 12 13 12 13 8 11 8 11 14 23 14 23 2 3 2 3 15 24 15 24 17 26 17 26 18 27 18 27 20 30 20 30 20 30 15 28 15 28 14 29 14 29 19 31 19 31 19 32 19 32 11 29 11 29 34 35 34 35 18 33 18 33 17 33 17 -64.1283 47.3871 172.6938 116.1021 -1.9269 -124.6048 -59.5058 -177.5347 59.7874 -177.887 1.6244 -2.2605 177.2509 -91.3245 32.5843 148.7668 93.4515 -142.6397 -26.4572 -115.7415 62.9063 1.488 -179.8642 123.352 -58.0002 -176.8272 3.2387 61.755 -118.179 -53.2834 126.7826 -0.6411 178.9211 -179.4134 0.1487 -178.5853 1.7782 -0.0658 -179.7023 178.9295 -0.5613 -0.5894 179.9198 -0.0816 179.8548 179.384 -0.6796 -179.69 0.2102 0.2452 -179.8545 179.4514 -0.6776 -0.4822 179.3888 129.8176 -52.6176 7.2121 -175.223 -112.0669 65.498 -0.0778 -179.902 179.5586 -0.2656 -0.0625 179.8874 -179.9978 -0.0478 0.129 179.9793 -179.7713 0.079 0.348 -179.8074 -179.5205 0.3241 0.144 -179.8061 179.9685 0.0183 177.5843 -3.0887 0.1354 179.4624 -0.2649 179.8733 179.8851 0.0233 0.027 179.8887 -179.8171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:20,16,19,17,18,15,14,12,13,11,10,9,7,6,5,8,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s10;s11s14;s9;s12;s13;s17s18;s16;s9;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.472866 0.000000 2.371733 2.328765 0.000000 1.425373 3.596440 1.501300 0.000000 2.440042 3.562220 2.351866 1.533540 0.000000 3.395097 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0.000000 3.232976 5.776408 4.276378 2.943495 2.180764 3.446286 3.222065 4.549358 5.548382 1.094761 3.966725 3.781190 3.775853 2.193738 3.465770 6.283846 4.699282 4.698828 5.102859 7.007397 5.577613 6.282455 0.000000 5.509147 3.014269 4.207037 4.587412 3.448182 2.173802 5.678334 2.913518 5.439504 3.966548 1.094761 5.637332 7.003738 3.465710 2.200705 6.193643 6.929460 8.082187 8.055831 7.507788 6.199035 5.355654 5.061271 0.000000 0.991888 4.333988 2.640161 2.012627 2.563677 3.259351 3.273900 3.315378 3.385448 3.288950 4.367773 4.505404 3.688616 4.372952 4.820299 4.710132 5.717245 5.100966 5.967552 5.456162 3.046768 3.831493 3.468128 5.142772 0.000000 4.144920 4.181465 2.970554 2.734514 2.875868 3.221514 2.180991 3.302767 3.825032 3.593746 4.146736 1.096532 3.439365 4.426842 4.661290 3.608256 2.174178 3.916823 3.440289 4.369535 4.427856 4.642072 3.948024 4.801107 4.731805 0.000000 2.280789 6.206603 3.839542 2.766809 3.973327 5.145096 2.165903 5.099778 4.052304 4.398494 6.409114 3.430998 1.092857 5.816132 6.677945 4.514571 3.919123 2.186718 3.447360 4.524686 3.444390 5.051222 3.923841 7.315881 3.227555 4.335233 0.000000 5.297979 6.345335 5.733056 4.814102 3.414019 3.889765 5.371527 5.368933 7.184376 2.178228 3.448937 5.536295 6.198259 1.095643 2.177563 7.957087 6.479936 7.057973 7.188092 8.914877 7.458437 7.676525 2.523521 4.366458 5.176433 5.245994 6.412739 0.000000 6.164388 5.328642 5.717897 5.420138 3.902819 3.414797 6.303085 4.785360 7.154122 3.455351 2.179839 6.272608 7.462573 2.178228 1.095439 7.932201 7.406079 8.440959 8.421412 9.123605 7.707783 7.333319 4.362152 2.541326 5.833005 5.591154 7.749374 2.496234 0.000000 4.887232 3.351116 2.805907 3.875778 4.742022 4.485155 3.842702 3.302644 2.223932 6.030572 5.612006 3.592332 4.737035 6.908383 6.733852 1.099317 4.320519 5.306923 5.130861 2.132625 3.126322 2.598400 6.521357 5.807328 5.319093 3.355668 5.305962 7.928640 7.659259 0.000000 5.849456 6.525408 5.140296 4.716516 5.110874 5.694156 3.442909 5.732483 5.566196 5.475457 6.540370 2.173735 3.922040 6.341214 6.822477 4.829687 1.095690 3.438632 2.181094 4.946287 5.954603 6.514910 5.420471 7.200356 6.659616 2.500031 5.014779 6.900357 7.664712 4.635325 0.000000 4.724278 7.986533 5.694911 4.745266 5.814487 6.980169 3.439119 6.936586 5.727276 6.051286 8.181333 3.916191 2.175831 7.397215 8.350202 5.537816 3.438779 1.095904 2.178291 5.074984 5.264638 6.816057 5.419381 9.089497 5.700638 5.012722 2.517791 7.843712 9.375889 6.195420 4.346541 0.000000 6.074159 8.116431 6.191335 5.465207 6.247040 7.193797 3.930902 7.183436 6.336357 6.479169 8.236048 3.441149 3.445941 7.612577 8.410950 5.674021 2.182244 2.180977 1.095870 5.273142 6.291845 7.416081 6.033681 9.046016 7.038554 4.345249 4.355575 8.050209 9.343139 5.924219 2.514631 2.512655 0.000000 5.818409 5.717096 4.547229 5.176069 6.417379 6.569964 4.574354 5.499004 3.541395 7.569254 7.825797 4.432187 4.784690 8.683648 8.797135 2.142508 4.507765 4.848466 4.716565 1.095441 3.772803 4.120602 7.750991 8.169798 6.487802 4.735264 5.312841 9.613748 9.792749 2.484326 4.861005 5.413781 5.201529 0.000000 4.612916 5.611628 3.973543 4.418836 5.876727 6.233331 4.008460 5.200423 2.804983 7.010703 7.607045 4.459114 3.909468 8.257022 8.516049 2.144258 4.783841 4.270877 4.697225 1.097403 2.484530 3.491666 7.080780 8.074420 5.272265 4.981114 4.083866 9.169283 9.576159 3.118230 5.489813 4.678533 5.355445 1.867264 0.000000 0.5019576 0.3073165 0.2332282 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= 227 228 228 228 228 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 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= 11325 NPrTT= 58435 LenC2= 10382 LenP2D= 34203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.70D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.502517671236 -860.461561389143 0.040956282093 -860.717100736405 -0.255539347262 -860.790771151763 -0.073670415358 -860.856377518431 -0.065606366668 -860.860618134289 -0.004240615858 -860.861067923898 -0.000449789609 -860.861184843755 -0.000116919856 -860.861194530292 -0.000009686537 -860.861148246399 0.000046283893 -860.861148210302 0.000000036097 -860.861148784925 -0.000000574623 -860.861149059269 -0.000000274344 -860.861149105098 -0.000000045829 -860.861149108817 -0.000000003719 -860.861149109017 -0.000000000200 -860.861149108986 0.000000000030 -860.861149109001 -0.000000000014 -860.861149109 18 8.573804359129e+02 -5.028482992089e+03 1.798714607131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18515701e-01 1.13851932e+00 -2.94877212e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010576902 0.009252121 -0.027439372 0.023316524 -0.069436236 0.026913105 -0.000422887 0.002714487 0.006551983 0.013191441 -0.012741180 0.005151111 -0.006534968 -0.021174101 0.006685863 -0.015933823 0.000082641 -0.006966875 0.004838612 -0.001142007 -0.001679004 -0.026711592 0.062010665 -0.028762391 0.012537431 -0.000615248 -0.010027348 -0.000320167 0.012276041 -0.003438723 0.012635774 -0.002310026 0.005962598 0.004061132 -0.001598244 0.003274954 -0.000846596 -0.001414069 -0.010728616 -0.003056735 0.013644679 -0.005046487 0.011734674 -0.007163210 0.007182443 0.013138751 0.006035467 0.000400485 0.000567838 0.000793316 0.009742778 -0.006628778 0.001755369 -0.004996177 -0.009242401 0.004835986 0.004394014 -0.020931880 -0.006357361 0.005592285 0.003115041 -0.001614972 0.005301924 0.000492115 0.008685696 0.000655399 -0.002135066 0.002722833 -0.001189284 0.001009874 -0.002694667 0.001139110 0.005380035 -0.002383181 0.001362767 0.003525570 -0.000597879 0.002244608 0.001406997 0.000224195 0.000556017 0.001756589 0.003044582 0.000112959 0.003317337 0.001484097 0.001274264 -0.000470661 -0.000409819 0.004295872 -0.000239433 0.000879296 0.004707558 -0.003702976 0.001261588 -0.002620563 -0.003816432 0.002219846 0.002023365 -0.004239703 0.001000035 0.010932424 -0.000214734 -0.003270740 -0.013563044 0.069436236 0.012571536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.874380652106 -860.874398547422 -0.000017895316 -860.874398494606 0.000000052817 -860.874398607311 -0.000000112705 -860.874398638244 -0.000000030933 -860.874398645790 -0.000000007546 -860.874398645966 -0.000000000176 -860.874398645977 -0.000000000012 -860.874398645967 0.000000000010 -860.874398646 9 8.565475737059e+02 -5.002771414538e+03 1.786345727031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783451 -18.740946 -14.035054 -10.018427 -10.003917 -9.936260 -9.931918 -9.928071 -9.926549 -9.925916 -9.925052 -9.924727 -9.921530 -9.909588 -9.909321 -9.908991 -9.908532 -9.905112 -9.904952 -9.892243 -0.967440 -0.946424 -0.866509 -0.798468 -0.780478 -0.733561 -0.708218 -0.693497 -0.688961 -0.676897 -0.634302 -0.628060 -0.567550 -0.562621 -0.549389 -0.537839 -0.518750 -0.499115 -0.491842 -0.468846 -0.458239 -0.446029 -0.428693 -0.414709 -0.410819 -0.401803 -0.400802 -0.393146 -0.386913 -0.381823 -0.375759 -0.364853 -0.359753 -0.347379 -0.336501 -0.329953 -0.326129 -0.324213 -0.318652 -0.309513 -0.306853 -0.296964 -0.262944 -0.244342 -0.242677 -0.237813 -0.228420 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0.02279 0.05113 0.06466 -0.01304 0.00466 0.01624 -0.00117 0.00149 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85937 0.94629 0.92026 1.14051 1.31396 0.98027 0.35632 0.51040 0.27074 1.13252 0.85917 0.97396 0.85711 1.24036 1.07995 1.05449 0.41875 0.26005 0.36923 1.15925 0.83097 0.81803 0.72773 0.99490 0.94529 1.12528 0.13996 0.08339 0.36928 1.17449 0.81361 0.73747 0.64051 0.94238 0.80959 0.73728 0.09575 0.08157 0.04985 1.17434 0.81371 0.75115 0.41948 0.87030 0.92840 0.80872 -0.08809 -0.14948 0.15330 1.17431 0.81377 0.74998 0.48610 0.91166 0.89554 0.81587 -0.05358 -0.02666 0.14680 1.17437 0.81392 0.75269 0.40768 0.86304 0.81029 0.92243 -0.10261 0.12815 -0.23982 1.17451 0.81387 0.78749 0.23290 0.83786 0.89481 0.76718 0.17294 0.09627 0.16846 1.17427 0.81422 0.73466 0.67514 0.86805 0.86668 0.92384 0.10846 0.13855 0.13931 1.17437 0.81399 0.75208 0.55669 0.90158 0.92371 0.79260 0.11558 0.14263 0.22102 1.17438 0.81400 0.75344 0.56862 0.89761 0.92832 0.78533 0.12328 0.11547 0.21065 1.17437 0.81399 0.75172 0.55692 0.90139 0.79492 0.92000 0.14778 0.20905 0.10459 1.17438 0.81403 0.75198 0.57005 0.87476 0.78252 0.95832 0.06084 0.19171 0.23791 1.17443 0.81414 0.75807 0.52512 0.88672 0.93066 0.77821 0.02591 0.13753 0.18223 1.17443 0.81415 0.75639 0.53650 0.91177 0.90157 0.78605 0.15777 -0.01788 0.20477 1.17450 0.81417 0.76611 0.43060 0.92071 0.74285 0.90438 -0.04264 0.22718 0.05351 1.17441 0.81413 0.75534 0.52636 0.87909 0.78888 0.93852 0.01771 0.18851 0.14501 1.17441 0.81414 0.75436 0.52926 0.89372 0.78972 0.92123 0.13252 0.21277 -0.00752 1.17443 0.81416 0.75593 0.53853 0.89486 0.78986 0.91557 0.14063 0.21936 -0.00051 1.17446 0.81429 0.75558 0.58621 0.93047 0.74935 0.92843 0.11474 0.27783 0.23679 0.51015 0.25959 0.50534 0.24927 0.51280 0.22381 0.51119 0.21875 0.48402 0.15746 0.51538 0.24070 0.51207 0.20247 0.51494 0.25218 0.51484 0.25043 0.51366 0.25284 0.51604 0.25692 0.51613 0.25830 0.51590 0.25556 0.51272 0.27102 0.51239 0.27524 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.430466 -0.245600 -0.194068 -0.082506 0.318152 0.086211 0.469866 0.053715 -0.443175 -0.394248 -0.371087 -0.374748 -0.416497 -0.213017 -0.225513 0.008628 -0.227952 -0.214617 -0.242812 -0.568149 0.230254 0.245385 0.263395 0.270065 0.358527 0.243913 0.285457 0.232884 0.234728 0.233494 0.227040 0.225570 0.228538 0.216263 0.212368 0.00000 -1.07645233e-01 1.26629107e+00 -2.98141445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2736 3.2186 -0.7578 3.3179 -103.7168 -123.0893 -110.4268 7.6995 -2.1838 4.6020 8.6942 -10.6783 1.9842 7.6995 -2.1838 4.6020 26.3564 58.0921 -2.3128 -7.1088 47.4039 11.5348 -2.6512 -1.6970 -16.7730 5.4075 -3542.1492 -2289.4801 -686.7385 -44.6428 74.9246 47.4038 19.0770 -57.8550 13.9298 -966.5411 -729.3341 -473.6647 19.1371 -34.5190 -38.8115 0 -860.8743986 3.246E-9 1.471E-5 6.463891,-7.9390718,1.4751808,5.7243578,-1.6235845,3.4214646 C01 [X(C17H15N1O2)] -0.1076452 1.2662911 -0.2981414 @ -0.000010982 -0.000015844 -0.000024770 -0.000015294 0.000063545 -0.000025552 -0.000010717 0.000009492 0.000002026 -0.000010437 0.000013736 0.000031663 0.000007349 -0.000015361 -0.000001673 0.000003630 0.000028549 -0.000009039 0.000018777 -0.000009120 0.000001088 0.000012318 -0.000091121 0.000032846 0.000006467 0.000005120 -0.000002011 -0.000014542 -0.000007020 -0.000008395 -0.000014715 -0.000022928 -0.000003781 -0.000011838 0.000005295 0.000002179 -0.000006869 0.000003086 0.000003033 0.000020242 -0.000004421 0.000008885 -0.000001913 0.000024152 -0.000008328 0.000001155 0.000007342 -0.000012851 0.000007493 -0.000002439 -0.000001259 0.000001055 0.000000202 0.000001392 -0.000003732 0.000001244 -0.000001238 0.000009697 -0.000001717 0.000019645 0.000002397 -0.000003436 0.000001498 0.000004654 -0.000001022 0.000005109 0.000003032 0.000004380 0.000000874 0.000005098 0.000006171 0.000000387 0.000014206 0.000009267 -0.000005450 0.000002798 -0.000001037 -0.000001266 0.000000286 -0.000000582 0.000000860 -0.000007189 0.000001917 -0.000005853 0.000001210 -0.000006894 0.000000489 -0.000000711 -0.000000891 0.000004961 0.000000526 0.000001408 0.000000470 -0.000001121 -0.000000996 0.000000347 -0.000000126 0.000000411 0.000000609 -0.000005390 -0.000000687 -0.000002703 -0.000006812 0.000000196 -0.000004193 250.18739999999985 AuxInfo=1/0/N:20,16,19,17,18,15,14,12,13,11,10,9,7,6,5,8,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s10;s11s14;s9;s12;s13;s17s18;s16;s9;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000249254 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,16,19,17,18,15,14,12,13,11,10,9,7,6,5,8,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s10;s11s14;s9;s12;s13;s17s18;s16;s9;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8153.inp" -scrdir="/scratch/" chk=000249254-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 000249254 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000035 0.119414 0.029223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.399106e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.0037149953 230 540 230 70 70 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 0 250.18739999999985 AuxInfo=1/0/N:20,16,19,17,18,15,14,12,13,11,10,9,7,6,5,8,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s10;s11s14;s9;s12;s13;s17s18;s16;s9;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.536787 0.000000 2.434972 2.373476 0.000000 1.473386 3.641031 1.493290 0.000000 2.485652 3.597284 2.339212 1.534863 0.000000 3.429874 2.491862 2.314147 2.416545 1.411312 0.000000 2.411963 4.705715 2.526716 1.534612 2.578452 3.575442 0.000000 3.427084 1.263410 1.404264 2.429476 2.370296 1.498397 3.577798 0.000000 3.098750 2.945344 1.473677 2.609298 3.773759 3.739639 3.190809 2.526714 0.000000 3.230826 4.879617 3.723054 2.651967 1.404185 2.450066 3.288992 3.707656 5.122964 0.000000 4.670272 3.179669 3.689817 3.758445 2.459885 1.405576 4.826315 2.624171 5.068644 2.871977 0.000000 3.742166 4.828764 3.113216 2.543423 3.091257 3.803379 1.416733 3.840605 3.783160 3.714317 4.875803 0.000000 2.701086 5.935973 3.615228 2.571539 3.722431 4.858958 1.413004 4.829059 3.917501 4.182714 6.109448 2.445584 0.000000 4.510696 5.255637 4.692794 3.896311 2.418019 2.794191 4.603991 4.274549 6.156731 1.418330 2.462918 4.793110 5.575618 0.000000 5.098652 4.569114 4.682698 4.325631 2.807519 2.415902 5.233024 3.860780 6.137116 2.470449 1.415903 5.284135 6.396290 1.419345 0.000000 4.218509 3.667102 2.509737 3.467454 4.620967 4.596848 3.426328 3.412722 1.519499 5.914770 5.872045 3.548279 4.092490 6.951075 6.935366 0.000000 4.859495 6.120992 4.429015 3.846996 4.430041 5.186404 2.451866 5.208578 4.850955 4.839955 6.180670 1.409835 2.826359 5.882537 6.474685 4.289401 0.000000 4.113751 7.027518 4.795038 3.866647 4.893664 6.005286 2.448672 5.975343 4.954794 5.211459 7.196200 2.820293 1.414092 6.539499 7.413364 4.745746 2.444225 0.000000 5.012504 7.111899 5.130361 4.369367 5.185594 6.146444 2.835032 6.138268 5.356467 5.493743 7.232250 2.447937 2.452448 6.677734 7.452775 4.836285 1.415295 1.412785 0.000000 4.825452 5.014117 3.646326 4.297719 5.619196 5.806280 3.888185 4.711076 2.542142 6.814116 7.121282 4.032709 4.126739 7.965192 8.098948 1.354508 4.391944 4.473101 4.600835 0.000000 2.687190 3.886572 2.102643 2.723905 4.097137 4.348720 3.226035 3.336421 1.104742 5.330098 5.718420 4.133496 3.569591 6.492740 6.656693 2.173147 5.101407 4.654747 5.324459 2.680006 0.000000 3.805005 2.554231 2.072601 3.421583 4.345849 3.995091 4.230094 2.591840 1.108134 5.731758 5.183325 4.764924 4.997149 6.612821 6.387949 2.153474 5.872398 6.061096 6.446068 3.197563 1.794937 0.000000 3.232976 5.776407 4.276378 2.943495 2.180764 3.446286 3.222066 4.549359 5.548382 1.094761 3.966725 3.781190 3.775853 2.193738 3.465770 6.283846 4.699283 4.698829 5.102859 7.007397 5.577613 6.282454 0.000000 5.509147 3.014268 4.207036 4.587412 3.448182 2.173802 5.678334 2.913517 5.439504 3.966548 1.094761 5.637332 7.003738 3.465710 2.200705 6.193642 6.929461 8.082187 8.055831 7.507787 6.199034 5.355654 5.061271 0.000000 0.991889 4.333987 2.640161 2.012627 2.563677 3.259351 3.273900 3.315378 3.385448 3.288949 4.367773 4.505404 3.688616 4.372952 4.820299 4.710132 5.717246 5.100967 5.967552 5.456162 3.046768 3.831492 3.468128 5.142771 0.000000 4.144921 4.181465 2.970554 2.734514 2.875868 3.221514 2.180991 3.302769 3.825033 3.593745 4.146737 1.096532 3.439365 4.426842 4.661291 3.608255 2.174178 3.916822 3.440288 4.369534 4.427856 4.642072 3.948024 4.801107 4.731805 0.000000 2.280789 6.206603 3.839542 2.766809 3.973327 5.145096 2.165903 5.099778 4.052304 4.398494 6.409115 3.430997 1.092857 5.816132 6.677946 4.514572 3.919123 2.186718 3.447360 4.524686 3.444390 5.051223 3.923841 7.315881 3.227556 4.335232 0.000000 5.297979 6.345335 5.733056 4.814102 3.414019 3.889765 5.371527 5.368934 7.184377 2.178228 3.448938 5.536295 6.198259 1.095644 2.177564 7.957087 6.479936 7.057974 7.188093 8.914877 7.458437 7.676526 2.523521 4.366459 5.176433 5.245995 6.412739 0.000000 6.164389 5.328642 5.717897 5.420139 3.902820 3.414798 6.303086 4.785360 7.154123 3.455351 2.179839 6.272608 7.462573 2.178228 1.095439 7.932201 7.406080 8.440960 8.421412 9.123605 7.707783 7.333319 4.362152 2.541327 5.833005 5.591154 7.749375 2.496235 0.000000 4.887232 3.351117 2.805906 3.875777 4.742022 4.485154 3.842701 3.302644 2.223932 6.030572 5.612006 3.592331 4.737035 6.908383 6.733851 1.099316 4.320519 5.306923 5.130861 2.132625 3.126321 2.598399 6.521356 5.807327 5.319092 3.355668 5.305962 7.928640 7.659260 0.000000 5.849456 6.525407 5.140295 4.716515 5.110873 5.694156 3.442909 5.732483 5.566197 5.475458 6.540370 2.173735 3.922041 6.341215 6.822477 4.829686 1.095690 3.438632 2.181094 4.946287 5.954603 6.514909 5.420471 7.200356 6.659616 2.500030 5.014779 6.900358 7.664713 4.635325 0.000000 4.724277 7.986532 5.694910 4.745266 5.814487 6.980168 3.439118 6.936586 5.727275 6.051285 8.181333 3.916190 2.175831 7.397215 8.350202 5.537815 3.438778 1.095903 2.178291 5.074984 5.264637 6.816057 5.419380 9.089497 5.700638 5.012721 2.517790 7.843712 9.375889 6.195419 4.346540 0.000000 6.074159 8.116431 6.191335 5.465207 6.247040 7.193797 3.930902 7.183437 6.336358 6.479169 8.236048 3.441149 3.445941 7.612577 8.410950 5.674021 2.182243 2.180977 1.095870 5.273142 6.291845 7.416081 6.033681 9.046016 7.038554 4.345248 4.355575 8.050209 9.343140 5.924219 2.514631 2.512655 0.000000 5.818408 5.717096 4.547229 5.176068 6.417379 6.569964 4.574353 5.499004 3.541395 7.569253 7.825797 4.432187 4.784690 8.683648 8.797135 2.142508 4.507765 4.848466 4.716564 1.095441 3.772803 4.120602 7.750991 8.169798 6.487802 4.735264 5.312841 9.613748 9.792749 2.484326 4.861005 5.413780 5.201529 0.000000 4.612916 5.611629 3.973544 4.418836 5.876727 6.233331 4.008460 5.200424 2.804983 7.010703 7.607046 4.459114 3.909469 8.257023 8.516050 2.144259 4.783841 4.270878 4.697226 1.097403 2.484530 3.491667 7.080780 8.074420 5.272266 4.981115 4.083867 9.169284 9.576160 3.118230 5.489813 4.678533 5.355446 1.867263 0.000000 C17H15NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,16,19,17,18,15,14,12,13,11,10,9,7,6,5,8,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s10;s11s14;s9;s12;s13;s17s18;s16;s9;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5019576 0.3073165 0.2332282 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= 11325 NPrTT= 58435 LenC2= 10382 LenP2D= 34203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.70D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.527605912168 -860.422616695691 0.104989216478 -860.718808906365 -0.296192210675 -860.758290086004 -0.039481179639 -860.866843019971 -0.108552933967 -860.873253663782 -0.006410643811 -860.874067342160 -0.000813678378 -860.874246886898 -0.000179544738 -860.874262267250 -0.000015380352 -860.874410000501 -0.000147733250 -860.874410091284 -0.000000090783 -860.874410534314 -0.000000443029 -860.874410701570 -0.000000167256 -860.874410746100 -0.000000044530 -860.874410748904 -0.000000002804 -860.874410749188 -0.000000000284 -860.874410749259 -0.000000000071 -860.874410749208 0.000000000051 -860.874410749 18 8.565474752270e+02 -5.002771269091e+03 1.786345668119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036370. 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= 26565 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= 1.12D-14 1.00D-09 XBig12= 4.51D+02 1.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.02D+02 2.15D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 4.88D-01 6.69D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.19D-04 1.17D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.29D-08 2.22D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 5.79D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.84D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 519 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.202 7.706 174.277 -16.158 -7.406 145.199 433.592 48.137 336.684 -64.344 -37.692 301.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3339.500S Sat Feb 3 21:23:59 2018 -18.78343 -18.74095 -14.03505 -10.01843 -10.00392 -9.93626 -9.93192 -9.92807 -9.92655 -9.92592 -9.92505 -9.92472 -9.92154 -9.90959 -9.90933 -9.90900 -9.90854 -9.90512 -9.90495 -9.89224 -0.96744 -0.94642 -0.86651 -0.79847 -0.78048 -0.73356 -0.70822 -0.69349 -0.68896 -0.67690 -0.63430 -0.62806 -0.56755 -0.56262 -0.54939 -0.53784 -0.51875 -0.49912 -0.49184 -0.46885 -0.45824 -0.44603 -0.42869 -0.41471 -0.41082 -0.40180 -0.40080 -0.39315 -0.38691 -0.38182 -0.37576 -0.36485 -0.35975 -0.34738 -0.33650 -0.32996 -0.32613 -0.32422 -0.31865 -0.30951 -0.30686 -0.29696 -0.26294 -0.24434 -0.24267 -0.23781 -0.22843 -0.22095 -0.21097 -0.20951 -0.08273 -0.06073 -0.04569 -0.04072 -0.02196 0.00594 0.03956 0.08209 0.08677 0.09265 0.09391 0.10691 0.11145 0.11759 0.12100 0.12539 0.12698 0.13112 0.13487 0.13774 0.14109 0.14552 0.15336 0.16477 0.16993 0.18380 0.18719 0.19309 0.19952 0.21146 0.21401 0.21980 0.22858 0.24075 0.24193 0.24501 0.25423 0.26065 0.26568 0.27039 0.27511 0.28284 0.28964 0.29153 0.30420 0.31102 0.31593 0.33067 0.33428 0.33514 0.34464 0.34836 0.35053 0.35664 0.36147 0.36305 0.36774 0.37313 0.38632 0.39041 0.39533 0.39904 0.40077 0.40933 0.41090 0.42651 0.43139 0.44244 0.44768 0.45427 0.46004 0.47025 0.48433 0.48929 0.50123 0.50433 0.51475 0.52061 0.54445 0.54673 0.55414 0.56219 0.57798 0.58874 0.59518 0.60008 0.61377 0.61512 0.62623 0.63810 0.65775 0.67129 0.68248 0.69007 0.71921 0.73756 0.75663 0.76480 0.77376 0.79735 0.81404 0.83297 0.83778 0.87194 0.87594 0.89173 0.90397 0.91552 0.92072 0.93300 0.94351 0.94824 0.97703 0.98855 0.99976 1.02276 1.04513 1.04797 1.06758 1.08783 1.10409 1.13102 1.13859 1.15792 1.16960 1.18545 1.19735 1.22184 1.23698 1.26278 1.29229 1.30708 1.33498 1.39447 1.43326 1.46127 1.50018 1.54711 1.71664 1.78540 22.26167 22.37910 22.40140 22.49618 22.55756 22.56223 22.56988 22.58132 22.59834 22.65003 22.66969 22.67557 22.68724 22.69597 22.71629 22.77547 22.78922 31.52658 41.54968 41.57005 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.430552 -0.245593 -0.194046 -0.082294 0.317997 0.086200 0.469572 0.053718 -0.443077 -0.394130 -0.371014 -0.374689 -0.416493 -0.213004 -0.225540 0.008514 -0.227951 -0.214587 -0.242817 -0.568091 0.230201 0.245377 0.263372 0.270049 0.358531 0.243924 0.285475 0.232877 0.234740 0.233545 0.227050 0.225573 0.228548 0.216247 0.212365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.072020 -0.245593 -0.194046 -0.082294 0.317997 0.086200 0.469572 0.053718 0.032501 -0.130758 -0.100966 -0.130765 -0.131018 0.019874 0.009200 0.242059 -0.000902 0.010987 -0.014268 -0.139479 0.00000 -5.04939579e-02 -1.27029306e+00 2.96425339e-01 2.42201777e+02 7.70609616e+00 1.74276781e+02 -1.61578430e+01 -7.40636345e+00 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