Gaussian 09 GINC-KIMIK2034 CBGUSER 000246442 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:21,19,20,17,18,12,14,10,11,8,16,5,15,6,9,7,13,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34OOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s2;s1s6;s3s7;s5s6;s5s7;s5;s1s4;s9s12;s13;s2s3;s15;s15;s17;s18;s19s20;s8;s8;s10;s11;s12;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13035.inp" -scrdir="/scratch/" chk=000246442.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 000246442 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 16 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 15.9949146 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 0 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 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 8 13 7 16 9 16 6 13 10 11 12 8 10 9 11 22 23 14 24 25 14 26 15 27 17 18 28 29 19 30 20 31 21 32 21 33 34 1.4711 1.4078 1.3884 1.4668 1.3906 1.4646 1.4386 1.3136 1.4692 1.4227 1.3979 1.5224 1.3379 1.4273 1.3747 1.1008 1.1014 1.3762 1.0961 1.0856 1.4137 1.0904 1.4619 1.0863 1.4057 1.4061 1.0977 1.0979 1.3968 1.0937 1.3955 1.0927 1.3987 1.0894 1.3999 1.0892 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 9 6 10 10 11 4 4 8 2 2 9 1 1 1 6 6 22 3 3 7 5 5 6 5 5 7 5 5 14 1 1 4 9 9 12 13 13 17 2 2 2 3 3 28 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 16 16 13 11 12 12 8 10 10 9 11 11 6 22 23 22 23 23 7 14 14 6 24 24 7 25 25 14 26 26 4 15 15 12 27 27 17 18 18 3 28 29 28 29 29 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 106.4283 106.0547 105.9956 108.3248 119.2257 119.3377 121.4302 106.9908 124.159 128.8431 109.888 127.8136 122.2983 103.6546 105.8982 106.0307 114.5395 114.1467 111.5019 109.9238 128.0952 121.9808 124.0685 115.6786 120.2514 116.0574 121.509 122.4198 122.0808 119.5412 118.3776 114.6012 115.1428 130.2559 116.1505 122.3021 121.5474 119.5689 120.1882 120.2429 108.1342 107.8042 107.8218 107.9239 107.9509 116.9258 119.5926 119.8212 120.5862 119.6866 119.6308 120.6826 120.1615 119.78 120.0586 120.0942 119.8927 120.0131 120.2222 119.9124 119.8654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 16 16 7 7 7 16 16 9 9 9 13 13 6 6 11 11 12 12 10 10 12 12 10 10 11 11 4 4 4 10 10 10 4 4 8 8 2 2 11 11 2 2 9 9 3 3 7 7 5 5 26 26 1 1 4 4 13 13 18 18 13 13 17 17 15 15 30 30 15 15 31 31 17 17 32 32 18 18 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 13 13 7 7 16 16 16 9 9 16 16 16 6 6 13 13 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 22 23 4 15 9 11 3 28 29 7 14 2 28 29 8 10 1 15 6 24 6 24 7 25 7 25 14 26 14 26 1 22 23 1 22 23 5 24 5 24 3 14 3 14 5 25 5 25 12 27 12 27 9 27 9 27 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 0.0981 -120.8053 120.616 -0.0378 179.9506 -0.3523 179.7632 0.585 117.028 -115.8989 0.3853 -179.4677 -0.5968 -116.9622 115.8034 0.1078 -178.9979 -0.0462 179.9677 60.3096 -120.1327 -120.5975 58.9601 179.4495 0.768 0.3763 -178.3053 -179.6089 0.615 -0.5367 179.6872 -0.125 114.7602 -114.9813 178.9249 -66.1899 64.0686 179.745 0.2065 0.843 -178.6954 -0.0212 179.8424 179.8709 -0.2655 179.883 -1.4486 0.0114 178.6798 179.9567 0.0526 0.1197 -179.7844 0.2714 -179.8237 -179.9501 -0.0452 -179.8073 0.1887 0.1788 -179.8253 179.998 0.0041 0.002 -179.9919 -179.9992 -0.0003 -0.0033 179.9957 0.0001 -179.9959 179.9939 -0.0021 0.0025 179.9998 -179.9965 0.0008 -0.0009 -179.9985 179.9951 -0.0025 -0.0004 179.9972 -179.9977 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9346 LenP2D= 30140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.37D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00930 0.01009 0.01269 0.01431 0.01671 0.01788 0.01816 0.01888 0.01998 0.02016 0.02024 0.02036 0.02068 0.02078 0.02086 0.02097 0.02102 0.02109 0.02111 0.02119 0.02124 0.02185 0.02227 0.02258 0.02623 0.03248 0.05990 0.07125 0.07335 0.09898 0.10485 0.11159 0.11562 0.11830 0.15146 0.15852 0.16000 0.16000 0.16000 0.16001 0.16003 0.16023 0.16094 0.21973 0.22002 0.22317 0.22684 0.23394 0.23597 0.23613 0.23923 0.24635 0.24881 0.25014 0.25064 0.25450 0.26440 0.28130 0.30299 0.30927 0.33578 0.33836 0.33918 0.33981 0.34126 0.34389 0.34458 0.34504 0.34780 0.34828 0.34882 0.34920 0.35268 0.35570 0.35715 0.36215 0.36846 0.38164 0.38687 0.40394 0.41236 0.41462 0.41686 0.42567 0.44359 0.44964 0.44989 0.45726 0.45836 0.46458 0.47504 0.48292 0.50637 0.58133 0.60561 RFO step: Lambda=-5.47730594D-07. 1 2 3 0.00286212 0.00000315 0.00000000 0.00000260 0.00000183 0.00000183 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 2.82426 2.68837 2.68063 2.81019 2.67503 2.81356 2.68783 2.50094 2.76292 2.71972 2.70332 2.90123 2.59640 2.66686 2.62963 2.08853 2.08856 2.64077 2.07326 2.05989 2.67603 2.07023 2.76222 2.06480 2.68872 2.68660 2.08534 2.08587 2.66101 2.06834 2.66502 2.06758 2.67778 2.07003 2.67409 2.07008 2.07063 1.83415 1.84448 1.84156 1.88398 2.16450 2.04956 2.06913 1.88699 2.12205 2.27415 1.92506 2.21617 2.14194 1.80294 1.87925 1.87876 1.98669 1.98772 1.91872 1.93248 2.23418 2.11653 2.26419 2.02287 1.99612 2.05424 2.14055 2.08840 2.14529 2.06664 2.07125 2.01671 2.04348 2.22300 2.03924 2.12044 2.12350 2.08294 2.10904 2.09121 1.88112 1.90343 1.90340 1.90123 1.90145 1.97115 2.09302 2.07136 2.11880 2.09221 2.08143 2.10954 2.09831 2.09066 2.09421 2.09866 2.09032 2.09421 2.09296 2.09503 2.09520 -0.00061 -2.10780 2.10752 0.00096 3.14124 -0.00692 3.13716 0.01133 2.07287 -2.05044 0.00745 -3.13645 -0.01151 -2.07447 2.05151 0.00040 3.14152 -0.00087 -3.14099 -0.00334 3.13870 3.13716 -0.00399 3.14045 -0.00133 -0.00004 3.14136 -3.14126 0.00037 -0.00069 3.14094 0.00016 2.03262 -2.03221 -3.14091 -1.10845 1.10991 -3.14148 -0.00032 -0.00048 3.14068 -0.00035 -3.13981 3.13888 -0.00058 3.13948 -0.00193 0.00066 -3.14074 -3.13921 0.00265 -0.00015 -3.14148 0.00078 -3.14108 -3.14085 0.00048 -3.13614 0.00516 0.00396 -3.13793 3.14092 -0.00057 -0.00038 3.14131 -3.14118 0.00043 0.00012 -3.14146 0.00025 -3.14145 -3.14144 0.00005 0.00027 -3.14141 -3.14134 0.00017 0.00014 -3.14157 -3.14135 0.00012 -0.00040 3.14131 3.14128 -0.00019 0.00005 -0.00001 0.00010 0.00000 0.00013 -0.00002 -0.00003 0.00003 -0.00004 -0.00009 0.00010 -0.00011 -0.00007 -0.00008 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00011 0.00007 0.00004 0.00004 0.00012 -0.00017 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00020 0.00013 0.00008 -0.00004 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00006 0.00000 0.00006 -0.00004 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00001 0.00016 0.00014 0.00016 0.00013 -0.00001 0.00005 -0.00009 -0.00011 -0.00007 0.00011 0.00007 -0.00017 0.00004 -0.00003 0.00000 0.00008 0.00000 0.00005 -0.00007 0.00003 0.00003 0.00001 0.00003 0.00000 0.00005 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00008 -0.00005 0.00011 -0.00020 0.00009 0.00010 0.00001 0.00004 -0.00006 0.00008 0.00000 -0.00008 -0.00012 -0.00022 0.00038 0.00027 -0.00018 -0.00012 0.00004 -0.00007 0.00003 -0.00028 0.00021 0.00007 0.00002 -0.00011 0.00007 -0.00013 0.00009 0.00004 -0.00010 0.00020 -0.00010 0.00006 -0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00002 0.00011 0.00003 0.00005 0.00008 -0.00028 0.00001 -0.00007 0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00078 0.00063 0.00069 -0.00047 -0.00016 0.00000 -0.00021 -0.00004 0.00009 -0.00016 -0.00006 0.00013 0.00006 -0.00011 0.00015 0.00063 0.00074 -0.00010 -0.00046 0.00285 0.00254 0.00392 0.00361 0.00074 0.00137 -0.00034 0.00029 -0.00050 -0.00050 0.00050 0.00051 -0.00088 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0.00122 -0.00052 0.00293 0.00307 0.00344 0.00358 0.00024 0.00021 -0.00027 -0.00030 0.00001 -0.00018 0.00049 0.00030 0.00012 0.00005 0.00023 -0.00070 -0.00077 -0.00058 -0.00007 -0.00021 0.00084 0.00070 -0.00003 -0.00003 0.00010 0.00009 0.00013 0.00016 -0.00001 0.00002 0.00011 -0.00013 0.00011 -0.00013 -0.00041 -0.00017 -0.00021 0.00003 -0.00124 -0.00116 0.00052 0.00060 -0.00012 0.00004 -0.00020 -0.00004 0.00014 -0.00003 0.00022 0.00005 0.00009 0.00010 -0.00007 -0.00006 -0.00015 -0.00011 0.00003 0.00006 -0.00002 -0.00004 -0.00003 -0.00005 0.00005 0.00007 0.00001 0.00003 2.82446 2.68843 2.68101 2.81029 2.67549 2.81358 2.68764 2.50099 2.76293 2.71946 2.70354 2.90102 2.59637 2.66653 2.62976 2.08849 2.08853 2.64087 2.07327 2.05996 2.67594 2.07019 2.76214 2.06478 2.68878 2.68658 2.08531 2.08586 2.66091 2.06833 2.66499 2.06758 2.67776 2.07002 2.67403 2.07005 2.07061 1.83418 1.84427 1.84137 1.88404 2.16400 2.04987 2.06931 1.88713 2.12244 2.27362 1.92518 2.21606 2.14194 1.80285 1.87911 1.87884 1.98703 1.98740 1.91884 1.93255 2.23392 2.11672 2.26331 2.02358 1.99630 2.05411 2.14041 2.08867 2.14518 2.06658 2.07143 2.01657 2.04352 2.22310 2.03912 2.12031 2.12375 2.08295 2.10904 2.09119 1.88132 1.90328 1.90328 1.90118 1.90139 1.97134 2.09301 2.07124 2.11894 2.09222 2.08141 2.10955 2.09833 2.09070 2.09415 2.09864 2.09033 2.09421 2.09298 2.09499 2.09522 -0.00008 -2.10754 2.10767 -0.00016 -3.14152 -0.00708 3.13687 0.01160 2.07311 -2.05015 0.00765 -3.13625 -0.01180 -2.07465 2.05117 -0.00038 3.14147 0.00035 -3.14151 -0.00041 -3.14142 3.14060 -0.00041 3.14070 -0.00112 -0.00031 3.14106 -3.14124 0.00019 -0.00020 3.14123 0.00028 2.03267 -2.03198 3.14158 -1.10921 1.10933 -3.14155 -0.00053 0.00036 3.14139 -0.00038 -3.13984 3.13897 -0.00049 3.13961 -0.00176 0.00065 -3.14072 -3.13910 0.00251 -0.00003 3.14158 0.00037 -3.14124 -3.14106 0.00051 -3.13739 0.00399 0.00447 -3.13733 3.14081 -0.00053 -0.00057 3.14127 -3.14104 0.00039 0.00034 -3.14141 0.00034 -3.14134 -3.14151 -0.00001 0.00012 -3.14152 -3.14131 0.00023 0.00012 3.14157 -3.14138 0.00007 -0.00036 3.14138 3.14129 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000038 0.009965 0.002862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.882904e-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 R36 R37 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 8 13 7 16 9 16 6 13 10 11 12 8 10 9 11 22 23 14 24 25 14 26 15 27 17 18 28 29 19 30 20 31 21 32 21 33 34 1.4945 1.4226 1.4185 1.4871 1.4156 1.4889 1.4223 1.3234 1.4621 1.4392 1.4305 1.5353 1.374 1.4112 1.3915 1.1052 1.1052 1.3974 1.0971 1.09 1.4161 1.0955 1.4617 1.0926 1.4228 1.4217 1.1035 1.1038 1.4081 1.0945 1.4103 1.0941 1.417 1.0954 1.4151 1.0954 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 9 6 10 10 11 4 4 8 2 2 9 1 1 1 6 6 22 3 3 7 5 5 6 5 5 7 5 5 14 1 1 4 9 9 12 13 13 17 2 2 2 3 3 28 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 16 16 13 11 12 12 8 10 10 9 11 11 6 22 23 22 23 23 7 14 14 6 24 24 7 25 25 14 26 26 4 15 15 12 27 27 17 18 18 3 28 29 28 29 29 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 105.0892 105.6808 105.5137 107.9444 124.0164 117.4311 118.5524 108.1164 121.5846 130.299 110.2981 126.9774 122.7244 103.3009 107.6731 107.6449 113.8292 113.8878 109.9347 110.7229 128.009 121.268 129.7285 115.9021 114.3693 117.6991 122.6446 119.6563 122.9161 118.4098 118.6741 115.549 117.0826 127.3684 116.84 121.4924 121.6676 119.3435 120.839 119.8175 107.78 109.0587 109.0566 108.9327 108.945 112.9386 119.9214 118.6804 121.3982 119.8749 119.2573 120.8678 120.2245 119.7859 119.9895 120.2441 119.7666 119.9893 119.9176 120.0364 120.046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 13 8 8 16 16 7 7 7 16 16 9 9 9 13 13 6 6 11 11 12 12 10 10 12 12 10 10 11 11 4 4 4 10 10 10 4 4 8 8 2 2 11 11 2 2 9 9 3 3 7 7 5 5 26 26 1 1 4 4 13 13 18 18 13 13 17 17 15 15 30 30 15 15 31 31 17 17 32 32 18 18 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 13 13 7 7 16 16 16 9 9 16 16 16 6 6 13 13 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 22 23 4 15 9 11 3 28 29 7 14 2 28 29 8 10 1 15 6 24 6 24 7 25 7 25 14 26 14 26 1 22 23 1 22 23 5 24 5 24 3 14 3 14 5 25 5 25 12 27 12 27 9 27 9 27 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -0.035 -120.768 120.752 0.0553 -180.0202 -0.3967 179.7459 0.6492 118.7666 -117.4817 0.4269 -179.7056 -0.6596 -118.8581 117.5431 0.0228 179.9957 -0.0501 -179.9656 -0.1913 -180.1659 179.7462 -0.2285 179.9345 -0.0765 -0.0022 179.9867 -179.9807 0.0214 -0.0398 179.9623 0.0091 116.4605 -116.4369 180.0394 -63.5093 63.5934 -179.9934 -0.0185 -0.0272 179.9478 -0.0201 -179.8981 179.8444 -0.0335 179.879 -0.1103 0.038 -179.9513 -179.8634 0.1515 -0.0084 180.0066 0.0446 -179.9704 -179.9575 0.0275 -179.6877 0.2954 0.2266 -179.7902 179.9617 -0.0328 -0.0216 179.9839 -179.9764 0.0245 0.0067 -179.9925 0.0143 -179.9916 -179.9914 0.0028 0.0156 -179.9894 -179.9853 0.0098 0.0079 180.0011 -179.9862 0.007 -0.023 179.9839 179.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:21,19,20,17,18,12,14,10,11,8,16,5,15,6,9,7,13,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34OOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s2;s1s6;s3s7;s5s6;s5s7;s5;s1s4;s9s12;s13;s2s3;s15;s15;s17;s18;s19s20;s8;s8;s10;s11;s12;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.707538 0.000000 7.883541 2.373509 0.000000 2.290693 6.911264 7.865885 0.000000 4.495307 3.710481 4.137099 3.822151 0.000000 2.353566 5.542976 6.443359 1.438603 2.480068 0.000000 5.890862 1.388425 2.307327 5.840551 2.373163 4.438267 0.000000 1.471121 5.341068 6.423096 2.380594 3.115966 1.522389 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9.642767 4.659349 11.051707 3.443193 13.282333 2.171477 3.927568 1.095411 3.444176 2.181650 7.626638 7.629489 7.043281 9.282822 9.278804 11.742432 13.884241 13.866993 2.522583 5.021603 0.000000 4.886451 11.519371 13.214730 5.900474 9.403223 6.865614 10.906976 6.380470 11.984562 8.196877 9.567634 10.657528 4.677807 11.902190 3.443268 12.971993 3.927090 2.173196 3.444510 1.095438 2.179911 6.810747 6.807858 8.480177 8.809072 10.743629 12.846349 13.468644 13.454873 5.021374 2.515489 4.349556 0.000000 6.178309 12.822661 14.198525 6.271731 10.095324 7.551303 11.982090 7.565328 12.863284 8.712608 10.593204 11.152782 5.388527 12.512000 3.926917 14.201046 3.441019 3.441718 2.182418 2.180762 1.095730 8.122224 8.122604 8.677736 10.034208 10.989051 13.332262 14.753448 14.737441 4.357597 4.352604 2.513020 2.511234 0.000000 1.2843519 0.0986978 0.0917663 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9247 LenP2D= 29780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.50D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.493414906108 -934.585828286678 -0.092413380570 -934.653052026812 -0.067223740134 -934.114504038633 0.538547988179 -934.720655386403 -0.606151347769 -934.768165968886 -0.047510582483 -934.770006212828 -0.001840243943 -934.770135147830 -0.000128935002 -934.770153836080 -0.000018688250 -934.770157060768 -0.000003224688 -934.770067117433 0.000089943335 -934.770067298412 -0.000000180979 -934.770067254224 0.000000044188 -934.770067462257 -0.000000208033 -934.770067477347 -0.000000015090 -934.770067478316 -0.000000000969 -934.770067478372 -0.000000000057 -934.770067478376 -0.000000000004 -934.770067478 18 9.311622315273e+02 -5.088709238352e+03 1.768388880647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99209011e-01 5.11152237e-01 -1.66999199e-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 8 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 -0.010010462 0.012608648 -0.003622550 -0.000947222 0.012370321 0.011510135 0.013850396 -0.002590617 -0.008307028 0.001646198 -0.012411333 0.004615304 -0.008501626 0.003519698 0.005331071 -0.030656437 0.007650709 0.002655972 0.008350288 -0.010165718 -0.013340327 0.005290742 0.007042890 -0.002616045 -0.011606272 0.008012274 0.011605946 0.013396313 -0.019579085 0.004131295 -0.004495675 -0.000941518 -0.001697689 0.005004436 -0.009382186 -0.006966360 0.002746293 0.003341944 -0.001380501 -0.001178022 -0.007015516 -0.005180634 0.013496847 -0.005438263 0.000842330 0.005330608 0.004317843 0.001800225 0.001995996 -0.010824217 0.003645042 0.005358119 0.010143451 -0.003838226 -0.002770397 -0.009474903 0.003502209 -0.004065815 0.008087898 -0.002561441 -0.012394245 0.002217141 -0.000005141 0.004668701 -0.000016943 -0.001717107 0.005964453 0.000126176 0.000558278 -0.005776374 -0.000295860 -0.001992615 -0.002098502 0.002086217 0.003545860 -0.002482068 -0.002020701 -0.000861094 0.002968833 -0.001569896 -0.002755910 0.006364287 0.004162625 0.002129791 0.005932900 0.005130183 0.000990832 0.001900194 0.000307828 -0.000232587 0.000838569 -0.000067260 -0.000052530 -0.002213086 -0.003101170 0.001225861 -0.001862132 0.003515790 -0.001119414 -0.004045836 0.000253552 0.000157049 0.030656437 0.006990058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -934.785674554828 -934.785923935564 -0.000249380736 -934.785923718041 0.000000217523 -934.785924620413 -0.000000902372 -934.786045946261 -0.000121325847 -934.786045427490 0.000000518771 -934.786046264506 -0.000000837016 -934.786046354006 -0.000000089500 -934.786046404703 -0.000000050697 -934.786046405058 -0.000000000355 -934.786046405096 -0.000000000038 -934.786046405121 -0.000000000025 -934.786046405 12 9.303327514300e+02 -5.050296200140e+03 1.749616919119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V -18.817826 -18.816672 -18.807973 -14.002384 -10.023778 -9.996204 -9.976407 -9.975301 -9.970097 -9.946445 -9.930538 -9.929140 -9.920946 -9.919895 -9.916354 -9.914771 -9.914109 -9.913876 -9.913612 -9.913552 -9.907144 -1.034566 -1.000542 -0.951578 -0.847077 -0.795937 -0.787853 -0.737944 -0.711999 -0.695643 -0.682844 -0.677844 -0.649330 -0.616481 -0.585561 -0.574687 -0.565438 -0.552541 -0.519422 -0.510800 -0.482077 -0.471520 -0.468259 -0.466945 -0.449179 -0.442708 -0.431706 -0.422545 -0.415733 -0.405723 -0.397749 -0.382330 -0.380500 -0.371688 -0.365533 -0.363337 -0.359747 -0.345503 -0.323497 -0.322341 -0.320973 -0.318261 -0.317199 -0.312616 -0.307841 -0.304092 -0.276067 -0.239217 -0.234424 -0.234224 -0.232833 -0.206327 -0.171404 -0.093296 -0.049867 -0.043317 -0.039333 0.005890 0.020020 0.031327 0.031430 0.045286 0.065469 0.087530 0.094790 0.100517 0.101030 0.101339 0.107285 0.119813 0.127544 0.131694 0.139238 0.145757 0.155360 0.157094 0.162671 0.172844 0.178858 0.183527 0.189795 0.200446 0.205868 0.210478 0.213560 0.227809 0.228544 0.236708 0.241772 0.247952 0.253482 0.265406 0.269062 0.273104 0.273143 0.284245 0.289251 0.289343 0.304583 0.313728 0.317989 0.324415 0.327471 0.336617 0.340201 0.341132 0.344864 0.347299 0.356125 0.359908 0.365475 0.371144 0.374949 0.383820 0.386395 0.390942 0.393481 0.394116 0.403592 0.414132 0.417868 0.422331 0.426300 0.435581 0.443606 0.448807 0.450817 0.465854 0.478838 0.480595 0.491456 0.494408 0.518714 0.524860 0.527279 0.547829 0.562265 0.572443 0.580373 0.604228 0.616361 0.620847 0.627176 0.653055 0.653205 0.661420 0.673444 0.682948 0.693281 0.735186 0.737198 0.744976 0.767752 0.771755 0.791611 0.807951 0.811249 0.826175 0.838935 0.864960 0.899477 0.908092 0.924689 0.936545 0.944742 0.955859 0.965685 0.990259 1.001339 1.016796 1.026333 1.041188 1.042467 1.067770 1.069234 1.086272 1.112554 1.116743 1.128068 1.145863 1.173330 1.186569 1.204849 1.229669 1.267898 1.273775 1.356571 1.376757 1.414836 1.437690 1.473848 1.487946 1.741573 1.744815 1.800917 22.266165 22.351785 22.447544 22.475008 22.491741 22.543403 22.548781 22.558915 22.583817 22.595450 22.630714 22.674674 22.681344 22.713172 22.761600 22.770558 22.778459 31.555986 41.523899 41.535233 41.541891 29.116386 29.116422 29.116144 22.045418 15.959710 15.953835 15.953290 15.953786 15.956745 15.954755 15.953510 15.955716 15.954716 15.953486 15.956166 15.954434 15.955844 15.954796 15.955068 15.955521 15.953469 2.308877 2.322554 2.816096 2.230699 1.559188 1.506729 1.634546 1.666595 1.685699 1.616886 1.724032 1.673782 1.812941 1.612374 1.628673 1.732108 1.522550 1.624760 1.687793 1.512894 1.420211 1.458546 1.189731 1.408439 1.114413 1.535747 1.638630 1.449551 1.340208 1.491701 1.475377 1.213500 1.652264 1.074700 1.808993 1.102039 1.656698 2.468008 1.922732 1.244840 1.569638 1.653135 1.682974 1.362849 1.583300 1.669301 1.447586 1.198219 1.976282 1.359245 1.779222 1.709303 1.596766 1.562103 1.411037 1.594877 1.748996 2.139658 2.086637 1.793625 2.387892 1.833302 1.482377 1.286547 1.370266 1.708655 1.774174 1.791048 1.431170 1.141084 1.349626 1.230545 1.623259 1.343780 1.562450 1.663274 1.666075 1.839649 1.598819 1.725193 2.292649 1.694722 1.053113 1.232298 1.519091 1.025197 1.527288 1.641891 1.197778 1.342024 1.604992 1.451175 1.262500 1.710476 1.702432 1.718593 1.302019 2.327978 1.349001 1.327769 1.657763 1.330053 1.357272 1.379670 1.867202 1.752343 1.710360 1.776745 2.340183 1.763838 1.387013 1.723625 2.101930 1.504050 1.744211 1.693749 1.426160 1.987915 2.263825 2.247129 2.150394 1.477600 2.333109 2.077904 1.467215 2.205497 1.403744 2.431350 1.513751 2.697512 1.524222 2.214873 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85920 0.95539 0.90907 0.98296 1.12370 1.29020 0.21806 0.33894 0.47101 1.13241 0.85926 0.95356 0.90890 0.95942 1.11548 1.33161 0.17624 0.36004 0.47351 1.13242 0.85925 0.95443 0.90873 1.07997 0.99978 1.32530 0.31956 0.21193 0.46805 1.15979 0.83022 0.88646 0.78424 0.91412 1.11055 0.89091 -0.02179 0.27037 0.30464 1.17437 0.81397 0.75518 0.41898 0.91318 0.90232 0.78336 -0.12097 -0.41227 0.20439 1.17442 0.81395 0.76323 0.36664 0.87828 0.86718 0.81552 -0.08437 -0.02204 0.21074 1.17438 0.81386 0.76971 0.33299 0.94385 0.77102 0.84890 -0.05026 0.01186 0.20683 1.17439 0.81400 0.74556 0.65846 0.70307 0.91860 0.97780 0.07604 0.13469 0.22344 1.17437 0.81393 0.77128 0.33109 0.74601 0.96302 0.85524 0.01433 -0.03167 0.20470 1.17431 0.81395 0.74162 0.61194 0.90323 0.93719 0.79164 0.03541 0.21611 0.25388 1.17427 0.81398 0.74158 0.57755 0.90405 0.93028 0.81204 0.09904 0.16831 0.26396 1.17437 0.81406 0.74871 0.56811 0.90834 0.92787 0.77424 0.10326 0.15701 0.25595 1.17454 0.81377 0.79436 0.33504 0.93710 0.77078 0.79091 -0.07758 0.15792 0.19923 1.17432 0.81412 0.74534 0.55357 0.92986 0.91243 0.79390 0.08765 0.09178 0.24592 1.17432 0.81387 0.75393 0.46682 0.88622 0.93348 0.80090 -0.08759 -0.24447 0.21784 1.17462 0.81399 0.77774 0.61966 0.75635 0.71296 1.02177 0.05736 0.05764 0.21052 1.17440 0.81399 0.75525 0.56496 0.93068 0.93317 0.74056 0.07011 0.16350 0.22161 1.17439 0.81401 0.75356 0.55777 0.92772 0.93484 0.74519 0.04366 0.16104 0.23166 1.17441 0.81413 0.75483 0.52477 0.92000 0.93105 0.75506 0.00478 0.09990 0.24467 1.17441 0.81414 0.75465 0.52858 0.92102 0.93001 0.75519 0.01533 0.08990 0.24426 1.17444 0.81415 0.75833 0.52744 0.94167 0.90899 0.74375 0.15004 -0.02569 0.23763 0.50996 0.23982 0.51001 0.24014 0.51179 0.23675 0.51703 0.23111 0.51528 0.24870 0.51107 0.23691 0.51439 0.24666 0.51437 0.24713 0.51139 0.21609 0.51254 0.22122 0.51548 0.25303 0.51567 0.25407 0.51553 0.25294 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 O 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 -0.280974 -0.270422 -0.259420 -0.129505 0.567492 0.216450 0.176859 -0.426056 0.157693 -0.479283 -0.485062 -0.431931 0.103930 -0.348887 0.284685 -0.202615 -0.368220 -0.343840 -0.223596 -0.227476 -0.230752 0.250219 0.249850 0.251462 0.251860 0.236016 0.252022 0.238951 0.238498 0.272528 0.266244 0.231490 0.230261 0.231529 0.00000 2.30881314e-01 4.09841708e-01 5.55722347e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5868 1.0417 0.1413 1.2040 -94.2603 -112.9048 -125.8283 4.6264 0.1039 1.4525 16.7375 -1.9070 -14.8305 4.6264 0.1039 1.4525 -62.8726 -28.8013 17.0949 5.3655 51.9273 12.9608 19.6521 4.6659 -0.0236 -2.5282 -11318.0123 -1071.7444 -168.5328 559.8065 147.3219 17.9773 -46.6985 140.4318 -68.3364 -2107.5545 -2362.0403 -227.5693 21.0784 20.1699 57.2678 0 -934.7860464 8.23E-9 5.763E-5 12.4439234,-1.4178246,-11.0260988,3.4396009,0.0772345,1.0798769 C01 [X(C17H13N1O3)] 0.2308813 0.4098417 0.0555722 @ -0.000033845 -0.000021390 -0.000052274 0.000039227 0.000133311 0.000009681 0.000155022 0.000038419 -0.000005902 0.000074919 0.000054186 -0.000048169 -0.000026012 0.000162122 0.000122314 -0.000048754 0.000020589 -0.000002950 0.000068109 -0.000196881 -0.000025597 0.000161716 -0.000071928 -0.000022847 -0.000221749 0.000079023 0.000009101 0.000023626 0.000006613 -0.000033171 -0.000097479 -0.000029425 0.000016217 0.000144284 -0.000070814 -0.000090662 -0.000094092 -0.000022152 0.000118735 -0.000035593 -0.000090239 0.000011326 0.000011495 0.000046337 -0.000006143 0.000048116 -0.000002142 0.000003091 -0.000057949 -0.000010269 -0.000020058 -0.000002934 -0.000020395 -0.000011811 0.000032552 0.000011181 0.000002669 -0.000011235 -0.000014521 0.000009666 0.000023742 0.000014739 0.000002255 0.000008956 -0.000011193 0.000002603 -0.000027525 -0.000015413 0.000006799 -0.000024533 -0.000001136 0.000014494 -0.000036149 0.000012843 -0.000011937 -0.000019922 0.000026134 -0.000006925 0.000015285 0.000030405 -0.000000951 -0.000044674 -0.000021744 -0.000002389 -0.000038281 -0.000031463 0.000010046 0.000007357 0.000006434 -0.000001396 -0.000003975 -0.000004798 0.000004743 -0.000005525 0.000011031 -0.000000903 0.000006068 -0.000011023 0.000003505 0.000009754 -0.000006440 -0.000003162 266.18679999999983 AuxInfo=1/0/N:21,19,20,17,18,12,14,10,11,8,16,5,15,6,9,7,13,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34OOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s2;s1s6;s3s7;s5s6;s5s7;s5;s1s4;s9s12;s13;s2s3;s15;s15;s17;s18;s19s20;s8;s8;s10;s11;s12;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000246442 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,19,20,17,18,12,14,10,11,8,16,5,15,6,9,7,13,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34OOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s2;s1s6;s3s7;s5s6;s5s7;s5;s1s4;s9s12;s13;s2s3;s15;s15;s17;s18;s19s20;s8;s8;s10;s11;s12;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13698.inp" -scrdir="/scratch/" chk=000246442-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 000246442 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 16 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 15.9949146 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 0 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 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| 0.000236 0.000060 0.019333 0.006355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.157894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.5604647853 236 556 236 73 73 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 34 34 34 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 0 266.18679999999983 AuxInfo=1/0/N:21,19,20,17,18,12,14,10,11,8,16,5,15,6,9,7,13,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34OOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s2;s1s6;s3s7;s5s6;s5s7;s5;s1s4;s9s12;s13;s2s3;s15;s15;s17;s18;s19s20;s8;s8;s10;s11;s12;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.697095 0.000000 8.329147 2.404241 0.000000 2.323650 7.015601 8.027837 0.000000 4.675986 3.779702 4.225312 3.844557 0.000000 2.376227 5.594192 6.663079 1.422337 2.567744 0.000000 6.020900 1.418530 2.325769 5.939334 2.422718 4.528502 0.000000 1.494534 5.258856 6.834649 2.395434 3.301743 1.535267 4.528511 0.000000 7.118632 2.322232 1.415566 6.652258 2.824783 5.312824 1.411243 5.631597 0.000000 3.731235 5.066263 5.687172 2.440878 1.462075 1.373957 3.795515 2.640721 4.283818 0.000000 4.685055 2.514609 3.649979 4.565884 1.439214 3.148333 1.391539 3.191317 2.459927 2.561904 0.000000 6.039663 4.174752 3.757446 4.892756 1.430538 3.795736 2.769892 4.712226 2.396896 2.472081 2.466958 0.000000 1.422622 7.491271 8.815346 1.323440 4.788315 2.221357 6.595318 2.316130 7.497358 3.521846 5.205379 5.989307 0.000000 7.159498 3.644857 2.528420 6.240565 2.500684 5.049584 2.447788 5.740691 1.397437 3.800010 2.888933 1.416095 7.269106 0.000000 2.460461 8.928398 10.275670 2.497254 6.216729 3.652482 8.055861 3.697057 8.951606 4.891982 6.666473 7.362538 1.461704 8.677196 0.000000 8.122556 1.487089 1.488872 8.243821 4.687354 6.826717 2.316022 6.659449 2.312574 6.099611 3.678454 4.650443 8.833642 3.685325 10.286018 0.000000 3.763193 9.885332 10.995732 2.968181 6.805804 4.354108 8.880776 4.800442 9.619531 5.375304 7.495423 7.768969 2.489837 9.152209 1.422810 11.169524 0.000000 2.838562 9.535338 11.116895 3.758546 7.238604 4.693766 8.828565 4.308232 9.857078 6.024069 7.467377 8.484449 2.507658 9.735354 1.421690 10.959452 2.461141 0.000000 4.911168 11.248707 12.401227 4.374964 8.213949 5.751473 10.272772 6.091826 11.027011 6.782174 8.884567 9.164858 3.781178 10.553307 2.450720 12.553037 1.408148 2.832158 0.000000 4.248824 10.945518 12.510285 4.944737 8.576375 6.013362 10.229730 5.715241 11.235920 7.306782 8.862856 9.778177 3.794307 11.062726 2.451005 12.369149 2.831654 1.410265 2.451639 0.000000 5.109514 11.733837 13.103691 5.195889 9.008887 6.460005 10.886500 6.478849 11.770798 7.635725 9.497510 10.084709 4.292808 11.435714 2.831188 13.107908 2.449433 2.449815 1.417019 1.415067 0.000000 2.111400 4.877918 6.579280 3.153334 3.437823 2.224761 4.289052 1.105203 5.463892 3.068291 3.067150 4.831444 3.052414 5.720152 4.348205 6.292121 5.478916 4.830680 6.733104 6.220901 7.052370 0.000000 2.111043 4.875777 6.580544 3.153746 3.439307 2.225484 4.289263 1.105217 5.466160 3.069637 3.065923 4.835179 3.052032 5.723830 4.347947 6.294104 5.480871 4.828180 6.734940 6.219148 7.052615 1.809947 0.000000 4.411207 5.949141 6.231578 2.580354 2.177792 2.082162 4.600101 3.558152 4.817969 1.097124 3.506399 2.615696 3.859013 4.031717 5.060672 6.843474 5.249126 6.336902 6.621722 7.511627 7.637791 4.038999 4.040588 0.000000 3.940709 2.790341 4.474347 4.333459 2.225321 2.942163 2.150730 2.476240 3.436966 2.860296 1.090047 3.475249 4.705918 3.978167 6.138500 4.184679 7.126169 6.775571 8.474548 8.184927 8.944426 2.256020 2.249738 3.933743 0.000000 6.376187 5.269337 4.674906 4.854864 2.176662 4.016932 3.865362 5.196318 3.390328 2.646485 3.454080 1.095521 6.077945 2.166625 7.350608 5.686422 7.555377 8.582171 8.915903 9.799564 9.951830 5.424872 5.429650 2.314227 4.382404 0.000000 8.168340 4.499426 2.845838 7.083769 3.492467 5.980881 3.444527 6.777688 2.177608 4.668378 3.981573 2.196321 8.183344 1.092647 9.558443 4.233114 9.930179 10.673953 11.316571 11.973853 12.269628 6.775021 6.779469 4.704801 5.070694 2.515578 0.000000 8.662470 2.121531 2.121473 8.865493 5.376201 7.454341 3.049718 7.225112 3.045876 6.764763 4.349551 5.340511 9.416789 4.357131 10.857489 1.103515 11.767027 11.488742 13.140889 12.895177 13.664554 6.951741 6.711229 7.513655 4.778210 6.356765 4.829279 0.000000 8.648050 2.121714 2.121840 8.850695 5.363274 7.439970 3.040659 7.211055 3.036741 6.750877 4.338744 5.327285 9.401992 4.345864 10.842344 1.103796 11.750702 11.474626 13.124303 12.880629 13.648749 6.694135 6.941586 7.499794 4.768920 6.342775 4.819029 1.839993 0.000000 4.094026 9.642662 10.532285 2.631377 6.307299 4.049153 8.530396 4.834490 9.130220 4.846448 7.173868 7.121098 2.682826 8.529267 2.171892 10.843827 1.094517 3.444047 2.187869 3.925945 3.450343 5.538751 5.542098 4.527394 6.960526 6.786488 9.231091 11.463896 11.447071 0.000000 2.463967 9.011361 10.765035 4.045794 7.116653 4.681093 8.445561 3.945734 9.577222 6.053549 7.133467 8.448472 2.722364 9.610397 2.176864 10.470341 3.447903 1.094116 3.926193 2.183858 3.446490 4.359542 4.354640 6.544329 6.325106 8.684683 10.603586 10.966182 10.953363 4.338332 0.000000 5.886113 12.027017 13.031738 5.039837 8.811097 6.455821 10.979142 6.971809 11.635868 7.354223 9.603904 9.642767 4.659349 11.051706 3.443192 13.282333 2.171476 3.927567 1.095411 3.444176 2.181650 7.626638 7.629488 7.043280 9.282821 9.278804 11.742432 13.884241 13.866993 2.522583 5.021602 0.000000 4.886451 11.519371 13.214730 5.900474 9.403223 6.865614 10.906976 6.380471 11.984563 8.196877 9.567633 10.657528 4.677808 11.902189 3.443269 12.971993 3.927090 2.173196 3.444510 1.095438 2.179912 6.810747 6.807858 8.480177 8.809072 10.743630 12.846350 13.468644 13.454873 5.021375 2.515489 4.349556 0.000000 6.178309 12.822660 14.198525 6.271730 10.095323 7.551303 11.982089 7.565328 12.863284 8.712607 10.593204 11.152783 5.388527 12.511999 3.926917 14.201045 3.441018 3.441717 2.182417 2.180761 1.095729 8.122224 8.122604 8.677736 10.034208 10.989051 13.332262 14.753448 14.737441 4.357597 4.352604 2.513020 2.511234 0.000000 C17H13NO3 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 0 266.18679999999983 AuxInfo=1/0/N:21,19,20,17,18,12,14,10,11,8,16,5,15,6,9,7,13,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34OOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s2;s1s6;s3s7;s5s6;s5s7;s5;s1s4;s9s12;s13;s2s3;s15;s15;s17;s18;s19s20;s8;s8;s10;s11;s12;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2843520 0.0986978 0.0917663 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= 11628 NPrTT= 60511 LenC2= 9247 LenP2D= 29780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.50D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.530912220194 -934.615892200376 -0.084979980182 -934.680562787083 -0.064670586707 -934.172520644873 0.508042142211 -934.738621573040 -0.566100928168 -934.783867147682 -0.045245574642 -934.785749091288 -0.001881943606 -934.785916958141 -0.000167866853 -934.785943869270 -0.000026911129 -934.785949443716 -0.000005574446 -934.786020198959 -0.000070755243 -934.786020210635 -0.000000011676 -934.786020359914 -0.000000149279 -934.786020503717 -0.000000143802 -934.786020526445 -0.000000022728 -934.786020527111 -0.000000000666 -934.786020527203 -0.000000000092 -934.786020527209 -0.000000000006 -934.786020527 18 9.303328735238e+02 -5.050296484679e+03 1.749617125843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728774. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.32D+03 4.30D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 4.99D+02 4.81D+00. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.54D+00 1.45D-01. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.75D-03 3.96D-03. 88 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 4.09D-07 7.24D-05. 18 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.88D-11 6.09D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.98D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 520.594 -17.650 197.493 -0.045 0.042 84.244 1002.406 -107.385 461.786 0.018 0.131 128.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2364.600S 2018-01-29T21:42:31.000+01:00 -18.81782 -18.81667 -18.80797 -14.00239 -10.02377 -9.99621 -9.97640 -9.97530 -9.97010 -9.94643 -9.93054 -9.92914 -9.92095 -9.91989 -9.91636 -9.91477 -9.91411 -9.91388 -9.91361 -9.91355 -9.90713 -1.03456 -1.00054 -0.95157 -0.84708 -0.79593 -0.78785 -0.73794 -0.71200 -0.69564 -0.68284 -0.67784 -0.64933 -0.61648 -0.58556 -0.57468 -0.56544 -0.55254 -0.51942 -0.51080 -0.48208 -0.47152 -0.46826 -0.46694 -0.44918 -0.44271 -0.43171 -0.42254 -0.41573 -0.40572 -0.39775 -0.38233 -0.38050 -0.37169 -0.36553 -0.36333 -0.35975 -0.34550 -0.32349 -0.32234 -0.32097 -0.31826 -0.31720 -0.31261 -0.30784 -0.30409 -0.27607 -0.23921 -0.23442 -0.23423 -0.23283 -0.20632 -0.17140 -0.09329 -0.04986 -0.04331 -0.03933 0.00589 0.02002 0.03133 0.03143 0.04531 0.06547 0.08752 0.09480 0.10052 0.10103 0.10134 0.10728 0.11982 0.12754 0.13170 0.13924 0.14575 0.15536 0.15709 0.16267 0.17285 0.17886 0.18352 0.18979 0.20045 0.20586 0.21048 0.21357 0.22780 0.22862 0.23671 0.24179 0.24795 0.25347 0.26540 0.26906 0.27312 0.27314 0.28423 0.28926 0.28932 0.30458 0.31374 0.31799 0.32441 0.32749 0.33660 0.34020 0.34112 0.34486 0.34733 0.35614 0.35992 0.36546 0.37120 0.37492 0.38380 0.38641 0.39091 0.39348 0.39412 0.40359 0.41412 0.41787 0.42232 0.42629 0.43560 0.44359 0.44879 0.45082 0.46583 0.47884 0.48060 0.49145 0.49439 0.51872 0.52483 0.52729 0.54784 0.56225 0.57244 0.58036 0.60425 0.61635 0.62084 0.62716 0.65309 0.65322 0.66142 0.67343 0.68296 0.69326 0.73519 0.73719 0.74497 0.76774 0.77174 0.79160 0.80797 0.81124 0.82617 0.83893 0.86496 0.89947 0.90808 0.92468 0.93655 0.94472 0.95587 0.96568 0.99028 1.00135 1.01681 1.02635 1.04115 1.04247 1.06778 1.06919 1.08627 1.11255 1.11681 1.12806 1.14583 1.17333 1.18658 1.20486 1.22967 1.26790 1.27379 1.35656 1.37676 1.41481 1.43768 1.47382 1.48792 1.74160 1.74480 1.80091 22.26617 22.35179 22.44755 22.47502 22.49174 22.54340 22.54878 22.55891 22.58382 22.59545 22.63072 22.67467 22.68134 22.71317 22.76161 22.77056 22.77846 31.55598 41.52391 41.53524 41.54189 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 O 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 -0.280968 -0.270466 -0.259478 -0.129529 0.567455 0.216602 0.176931 -0.426035 0.157619 -0.479461 -0.484922 -0.432003 0.103873 -0.348844 0.284652 -0.202492 -0.368219 -0.343804 -0.223550 -0.227467 -0.230789 0.250197 0.249859 0.251497 0.251812 0.236052 0.252023 0.238926 0.238467 0.272518 0.266269 0.231474 0.230255 0.231548 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 21 O O O N C C C C C C C C C C C C C C C C C -0.280968 -0.270466 -0.259478 -0.129529 0.567455 0.216602 0.176931 0.074021 0.157619 -0.227965 -0.233109 -0.195951 0.103873 -0.096821 0.284652 0.274901 -0.095702 -0.077535 0.007924 0.002787 0.000759 0.00000 -2.25419735e-01 -4.16463858e-01 9.94171814e-03 5.20594353e+02 -1.76498196e+01 1.97492517e+02 -4.50187668e-02 4.20490350e-02 8.42435467e+01 -51.5917 -9.1244 -3.8608 -1.9323 -0.0006 0.0006 0.0006 26.8403 32.8539 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 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 -51.5866 26.8321 32.8532 51.4767 63.9575 101.5988 113.4099 157.9495 219.8034 221.7019 226.8889 245.4800 262.3437 361.8625 364.3744 403.0090 416.4688 422.2638 447.0144 451.9157 510.3905 549.0808 606.9016 613.5537 615.7325 662.3610 675.5600 680.3717 696.8656 703.6672 717.6894 763.1248 782.1228 790.5075 810.5726 839.6664 844.1079 848.5224 860.3088 871.0186 902.6038 923.8789 933.2823 942.2061 945.1338 980.5547 988.3235 990.9206 992.3029 997.6239 1004.7387 1032.1400 1057.3158 1064.5581 1081.8445 1116.6927 1119.5415 1143.9238 1144.5359 1173.7014 1185.1440 1203.3637 1243.5687 1271.7787 1276.4724 1304.1176 1320.7865 1343.0317 1366.7833 1387.0258 1390.5511 1437.5982 1450.9930 1463.6218 1470.8101 1480.9475 1488.5918 1534.5754 1585.5304 1599.0010 1611.2638 1623.4547 1667.9463 2994.5635 3012.8215 3056.3038 3090.6094 3127.2495 3129.6366 3141.7707 3143.8783 3155.8232 3167.0788 3174.5685 3182.2433 3206.6978 2.3253 5.9193 4.9094 5.9142 5.2795 5.7802 6.2422 5.4293 6.5868 5.5990 3.3882 5.8241 6.5023 7.2634 4.7485 2.8338 4.9984 3.1288 6.9661 3.1082 2.9518 6.8556 7.7809 6.4729 3.9348 5.5134 7.7244 7.7585 1.8106 6.9054 3.1967 7.0163 1.8765 6.2872 1.3449 9.6281 1.5955 10.1928 1.2463 4.9247 1.4124 8.1675 3.8093 1.4103 1.4190 4.8948 6.2165 1.5562 1.4955 6.8248 1.3264 1.9958 4.0238 1.4583 1.6451 2.6434 1.0368 1.0902 1.6506 1.0571 1.1148 1.8918 2.4057 1.5104 2.9415 1.6400 1.4079 2.5847 1.3098 8.7486 2.5786 2.3319 3.5537 1.2163 2.2309 1.8699 1.5370 7.3503 6.2989 7.7759 6.0593 8.2114 9.1991 1.0567 1.0534 1.1093 1.1189 1.0885 1.0853 1.0892 1.0894 1.0938 1.0959 1.1000 1.0957 1.0909 0.0036 0.0025 0.0031 0.0092 0.0127 0.0352 0.0473 0.0798 0.1875 0.1621 0.1028 0.2068 0.2637 0.5604 0.3715 0.2712 0.5108 0.3287 0.8201 0.3740 0.4530 1.2178 1.6886 1.4357 0.8789 1.4251 2.0770 2.1160 0.5180 2.0145 0.9701 2.4074 0.6763 2.3148 0.5206 3.9995 0.6698 4.3239 0.5435 2.2013 0.6780 4.1074 1.9549 0.7377 0.7468 2.7729 3.5776 0.9003 0.8676 4.0020 0.7889 1.2527 2.6503 0.9737 1.1344 1.9421 0.7657 0.8406 1.2739 0.8580 0.9226 1.6141 2.1919 1.4393 2.8239 1.6434 1.4471 2.7468 1.4416 9.9165 2.9377 2.8394 4.4082 1.5351 2.8435 2.4163 2.0066 10.1984 9.3296 11.7139 9.2685 12.7511 15.0785 5.5829 5.6337 6.1051 6.2972 6.2720 6.2632 6.3343 6.3443 6.4184 6.4767 6.5316 6.5373 6.6090 14.2682 0.3264 0.0024 0.1963 0.0022 2.5748 0.1985 1.0113 0.7590 0.0372 5.7435 0.4358 1.7830 11.6650 0.2977 0.0010 3.0904 2.3012 5.8592 2.0688 8.3401 12.7361 4.3553 0.2084 8.7765 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