Gaussian 09 GINC-KIMIK2024 CBGUSER 000254396 EM64L-G09RevD.01 14-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 276.20809999999983 0 1 AuxInfo=1/0/N:19,22,17,18,20,21,12,13,14,15,8,10,6,9,7,11,16,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;s2s6;s6;s6;s7;s3s4s9;s8;s8;s10;s10;s1s5s9;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7861.inp" -scrdir="/scratch/" chk=000254396.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 000254396 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 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 R38 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 16 3 7 11 11 33 34 16 35 36 7 8 9 10 12 13 11 16 14 15 17 23 18 24 20 25 21 26 19 27 19 28 29 22 30 22 31 32 1.2299 1.2726 1.3797 1.417 1.3677 1.0104 1.0215 1.387 1.0063 1.0103 1.4134 1.4808 1.4061 1.4785 1.4037 1.404 1.4285 1.4873 1.404 1.4042 1.3971 1.0907 1.397 1.0907 1.3973 1.0896 1.3968 1.0887 1.3988 1.0897 1.3989 1.0897 1.0894 1.3985 1.0888 1.3989 1.0887 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 11 11 33 16 16 35 7 7 8 2 2 6 6 6 12 6 6 11 7 7 14 3 3 4 8 8 17 8 8 18 10 10 20 10 10 21 1 1 5 12 12 19 13 13 19 17 17 18 14 14 22 15 15 22 20 20 21 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 11 33 34 34 35 36 36 8 9 9 6 10 10 12 13 13 11 16 16 14 15 15 4 9 9 17 23 23 18 24 24 20 25 25 21 26 26 5 9 9 19 27 27 19 28 28 18 29 29 22 30 30 22 31 31 21 32 32 122.46 121.1328 119.7613 119.8927 117.7106 123.4112 119.1241 116.4791 120.1025 118.5143 121.3793 120.4539 115.7625 123.7835 120.1316 119.802 120.0636 117.7091 124.654 117.6262 119.7861 120.2306 119.9794 116.3941 119.5531 124.0105 119.7841 119.9603 120.2476 119.7801 120.0153 120.2045 119.8138 119.8871 120.2926 119.798 120.0392 120.1627 118.8389 122.3901 118.5973 120.1707 119.8107 120.0159 120.1713 119.8113 120.0173 120.0276 119.9886 119.9828 120.2227 119.7791 119.9974 120.2451 119.792 119.9626 119.9373 120.04 120.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 2 2 33 33 34 34 35 35 36 36 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 6 6 13 13 6 6 12 12 6 6 16 16 6 6 11 11 7 7 15 15 7 7 14 14 8 8 23 23 8 8 24 24 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 28 14 14 30 30 15 15 31 31 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 3 7 7 11 11 11 11 11 11 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 11 6 10 4 9 3 9 3 9 1 9 1 9 2 10 2 10 12 13 12 13 11 16 11 16 14 15 14 15 17 23 17 23 18 24 18 24 3 4 3 4 1 5 1 5 20 25 20 25 21 26 21 26 19 27 19 27 19 28 19 28 22 30 22 30 22 31 22 31 18 29 18 29 17 29 17 29 21 32 21 32 20 32 20 32 -1.0305 2.404 -177.4936 179.621 -2.6508 -6.7511 175.633 -167.9365 14.4476 -175.4606 9.2125 -7.2298 177.4432 -179.2873 0.6017 0.0011 179.8901 -63.655 115.7389 117.0774 -63.5287 -3.4687 177.7529 175.8102 -2.9682 -56.1771 123.1025 123.9291 -56.7913 179.9834 1.0151 0.5911 -178.3772 -179.7099 0.159 -0.3155 179.5534 4.8221 -177.6329 -176.3121 1.2329 143.6025 -41.2456 -35.1768 139.9751 179.9375 0.8626 0.6561 -178.4188 -179.9206 -0.0341 -0.6424 179.2441 -0.4136 -179.8169 178.5516 -0.8517 -0.1385 179.7492 179.9928 -0.1195 -0.206 -179.8733 178.8652 -0.8022 0.1786 179.9683 -179.7077 0.082 -0.039 -179.6852 179.363 -0.2831 0.3167 179.9628 -179.5708 0.0754 -0.2577 -179.9265 179.4089 -0.2598 0.2715 179.9403 -179.5178 0.151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11576 LenP2D= 37762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.45D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00625 0.01049 0.01069 0.01479 0.01583 0.01645 0.01724 0.01816 0.01837 0.01867 0.01925 0.02037 0.02054 0.02075 0.02076 0.02084 0.02086 0.02100 0.02102 0.02105 0.02105 0.02109 0.02111 0.02115 0.02117 0.02118 0.02119 0.02123 0.02232 0.02496 0.02644 0.03328 0.05113 0.14319 0.14851 0.15879 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16043 0.16150 0.19967 0.21998 0.22002 0.22008 0.22101 0.23258 0.23549 0.23736 0.24846 0.24910 0.24956 0.25014 0.25376 0.26019 0.28977 0.30342 0.32750 0.34309 0.34735 0.34764 0.34835 0.34849 0.34862 0.34876 0.34918 0.34958 0.35018 0.35138 0.35377 0.35813 0.40947 0.41540 0.41628 0.41664 0.41885 0.43567 0.44075 0.44765 0.45190 0.45383 0.45450 0.45781 0.45861 0.45871 0.45926 0.46114 0.46190 0.46496 0.46728 0.47063 0.50343 0.54009 0.57459 0.62614 0.83915 RFO step: Lambda=-4.09396613D-07. 1 2 0.00123781 0.00000064 0.00000037 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.42573 2.54458 2.61754 2.63840 2.57606 1.92609 1.94292 2.60145 1.92626 1.92785 2.71412 2.83252 2.69246 2.82250 2.68481 2.68617 2.73213 2.84863 2.68747 2.68523 2.67046 2.06991 2.66733 2.07082 2.66521 2.06784 2.66759 2.06732 2.67299 2.06997 2.67487 2.07028 2.07020 2.67384 2.07086 2.67197 2.07090 2.07095 2.11784 2.08808 2.05220 2.05964 2.17116 2.14252 2.04639 2.09075 2.09468 2.06068 2.12774 2.11541 1.97756 2.18999 2.10447 2.10286 2.07583 2.04169 2.19985 2.03964 2.07257 2.14029 2.06892 1.99870 2.12335 2.16001 2.10264 2.08468 2.09577 2.10343 2.08350 2.09624 2.10780 2.06861 2.10663 2.10536 2.09609 2.08157 2.08792 2.11322 2.07973 2.09824 2.08813 2.09677 2.09809 2.08913 2.09596 2.08808 2.09761 2.09749 2.09878 2.08901 2.09539 2.10112 2.08631 2.09573 2.08415 2.10004 2.09895 -0.01158 0.13853 -3.02475 3.03597 -0.15470 0.02384 -3.06751 -3.09800 0.09384 -3.09818 0.11557 -0.04698 -3.11642 3.03088 -0.08626 -0.09657 3.06947 -1.09353 2.04073 2.03336 -1.11556 -0.06093 3.01039 3.09509 -0.11678 -0.64067 2.44307 2.47815 -0.72130 3.13766 0.01058 0.00328 -3.12380 -3.12810 0.00686 0.00628 3.14125 0.18767 -3.00764 -2.89024 0.19764 2.75645 -0.45837 -0.45534 2.61302 3.10921 -0.01418 0.02308 -3.10031 -3.10263 0.01937 -0.01878 3.10323 -0.00879 -3.14034 3.11820 -0.01336 -0.01038 3.13264 3.13789 -0.00227 -0.01008 3.13616 3.11292 -0.02403 0.00149 3.13509 -3.12068 0.01292 0.00471 -3.13333 3.13621 -0.00183 0.00484 -3.14031 -3.13820 -0.00016 -0.00760 -3.14005 3.12933 -0.00312 0.01187 -3.13886 -3.12168 0.01077 0.00008 0.00010 0.00003 0.00004 0.00007 -0.00004 -0.00005 -0.00002 -0.00005 -0.00008 -0.00012 -0.00006 0.00003 0.00000 -0.00004 0.00000 0.00004 0.00002 -0.00004 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00006 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 -0.00002 -0.00005 -0.00002 -0.00003 -0.00003 -0.00002 -0.00005 0.00003 -0.00005 -0.00003 0.00008 0.00000 0.00002 -0.00001 -0.00007 0.00006 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00009 0.00012 0.00005 -0.00006 0.00001 -0.00010 -0.00003 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00013 0.00004 0.00009 0.00001 -0.00001 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 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00006 0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00011 -0.00021 -0.00014 0.00001 -0.00001 0.00001 0.00005 -0.00003 0.00003 0.00013 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-0.00110 -0.00037 -0.00153 -0.00043 -0.00159 0.00054 0.00061 0.00082 0.00090 -0.00029 -0.00052 0.00026 0.00004 0.00037 0.00030 -0.00019 -0.00026 0.00073 0.00072 0.00180 0.00179 0.00077 0.00118 -0.00040 0.00001 -0.00002 0.00001 -0.00009 -0.00006 -0.00001 0.00003 0.00007 0.00011 -0.00017 -0.00014 0.00006 0.00008 0.00002 0.00001 0.00009 0.00008 0.00006 0.00000 0.00003 -0.00003 -0.00003 -0.00004 -0.00007 -0.00007 0.00000 0.00017 -0.00003 0.00014 0.00008 -0.00009 0.00009 -0.00008 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00002 0.00001 0.00002 2.42593 2.54459 2.61773 2.63857 2.57611 1.92605 1.94288 2.60135 1.92621 1.92772 2.71390 2.83241 2.69258 2.82249 2.68477 2.68620 2.73213 2.84866 2.68741 2.68524 2.67039 2.06987 2.66728 2.07078 2.66517 2.06780 2.66750 2.06729 2.67293 2.06994 2.67480 2.07025 2.07016 2.67377 2.07082 2.67194 2.07085 2.07092 2.11773 2.08815 2.05194 2.05942 2.17164 2.14243 2.04646 2.09082 2.09455 2.06081 2.12773 2.11541 1.97737 2.19019 2.10448 2.10292 2.07576 2.04158 2.19964 2.03990 2.07269 2.14018 2.06891 1.99837 2.12327 2.16043 2.10266 2.08465 2.09579 2.10346 2.08348 2.09623 2.10777 2.06864 2.10663 2.10537 2.09602 2.08163 2.08765 2.11325 2.08001 2.09827 2.08810 2.09677 2.09809 2.08912 2.09597 2.08806 2.09762 2.09750 2.09880 2.08901 2.09537 2.10110 2.08634 2.09572 2.08416 2.10003 2.09895 -0.01110 0.13839 -3.02461 3.03515 -0.15550 0.02437 -3.06698 -3.09773 0.09411 -3.09825 0.11508 -0.04641 -3.11626 3.03102 -0.08642 -0.09649 3.06925 -1.09414 2.03956 2.03282 -1.11666 -0.06130 3.00886 3.09466 -0.11837 -0.64014 2.44368 2.47897 -0.72040 3.13737 0.01007 0.00354 -3.12376 -3.12773 0.00716 0.00610 3.14099 0.18839 -3.00692 -2.88844 0.19943 2.75723 -0.45719 -0.45574 2.61303 3.10920 -0.01416 0.02299 -3.10037 -3.10264 0.01940 -0.01870 3.10334 -0.00896 -3.14049 3.11825 -0.01328 -0.01036 3.13265 3.13798 -0.00219 -0.01001 3.13617 3.11295 -0.02406 0.00145 3.13505 -3.12075 0.01285 0.00470 -3.13316 3.13618 -0.00169 0.00492 -3.14040 -3.13811 -0.00024 -0.00763 -3.14008 3.12936 -0.00309 0.01188 -3.13884 -3.12167 0.01079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000034 0.005443 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.370817e-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 R38 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 16 3 7 11 11 33 34 16 35 36 7 8 9 10 12 13 11 16 14 15 17 23 18 24 20 25 21 26 19 27 19 28 29 22 30 22 31 32 1.2836 1.3465 1.3851 1.3962 1.3632 1.0192 1.0281 1.3766 1.0193 1.0202 1.4363 1.4989 1.4248 1.4936 1.4207 1.4215 1.4458 1.5074 1.4221 1.421 1.4131 1.0954 1.4115 1.0958 1.4104 1.0943 1.4116 1.094 1.4145 1.0954 1.4155 1.0955 1.0955 1.4149 1.0959 1.4139 1.0959 1.0959 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 3 2 11 11 33 16 16 35 7 7 8 2 2 6 6 6 12 6 6 11 7 7 14 3 3 4 8 8 17 8 8 18 10 10 20 10 10 21 1 1 5 12 12 19 13 13 19 17 17 18 14 14 22 15 15 22 20 20 21 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 11 33 34 34 35 36 36 8 9 9 6 10 10 12 13 13 11 16 16 14 15 15 4 9 9 17 23 23 18 24 24 20 25 25 21 26 26 5 9 9 19 27 27 19 28 28 18 29 29 22 30 30 22 31 31 21 32 32 121.3433 119.6384 117.5826 118.0085 124.3983 122.7576 117.2497 119.7909 120.0161 118.0681 121.9107 121.2038 113.306 125.4772 120.5773 120.4852 118.9362 116.9804 126.0423 116.863 118.7495 122.6296 118.5403 114.5172 121.659 123.7595 120.4724 119.4433 120.079 120.5175 119.3757 120.1057 120.7679 118.5227 120.7011 120.6282 120.0973 119.2652 119.6293 121.0787 119.1598 120.2203 119.6412 120.136 120.2119 119.6984 120.0896 119.6382 120.184 120.1775 120.2514 119.6912 120.0569 120.385 119.537 120.0764 119.4131 120.3237 120.2611 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 2 2 33 33 34 34 35 35 36 36 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 6 6 13 13 6 6 12 12 6 6 16 16 6 6 11 11 7 7 15 15 7 7 14 14 8 8 23 23 8 8 24 24 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 28 14 14 30 30 15 15 31 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 3 7 7 11 11 11 11 11 11 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 11 6 10 4 9 3 9 3 9 1 9 1 9 2 10 2 10 12 13 12 13 11 16 11 16 14 15 14 15 17 23 17 23 18 24 18 24 3 4 3 4 1 5 1 5 20 25 20 25 21 26 21 26 19 27 19 27 19 28 19 28 22 30 22 30 22 31 22 31 18 29 18 29 17 29 17 29 21 32 21 32 20 32 20 -0.6638 7.937 -173.3052 173.9483 -8.8636 1.3657 -175.7553 -177.5021 5.3769 -177.5124 6.6216 -2.6919 -178.5579 173.6568 -4.9422 -5.5331 175.8679 -62.6549 116.9253 116.503 -63.9168 -3.491 172.4826 177.3354 -6.691 -36.7079 139.9775 141.9874 -41.3272 179.7747 0.6063 0.188 -178.9803 -179.2271 0.393 0.36 179.9801 10.7525 -172.325 -165.5985 11.3239 157.933 -26.2628 -26.0892 149.715 178.1449 -0.8123 1.3223 -177.6349 -177.7679 1.11 -1.0758 177.802 -0.5036 -179.9284 178.6595 -0.7654 -0.5948 179.4873 179.7878 -0.13 -0.5773 179.6889 178.3571 -1.3767 0.0852 179.6273 -178.8019 0.7402 0.2697 -179.5266 179.6917 -0.1046 0.2771 -179.9266 -179.8053 -0.0091 -0.4357 -179.9116 179.2972 -0.1788 0.6803 -179.8434 -178.8594 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20809999999983 AuxInfo=1/0/N:19,22,17,18,20,21,12,13,14,15,8,10,6,9,7,11,16,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;s2s6;s6;s6;s7;s3s4s9;s8;s8;s10;s10;s1s5s9;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.003070 0.000000 4.301833 1.272577 0.000000 2.759694 3.543211 2.366714 0.000000 2.254414 5.108174 4.839132 4.111755 0.000000 3.609408 2.424414 2.783206 3.709752 3.067550 0.000000 4.770713 1.379664 2.325416 4.109146 4.421014 1.413376 0.000000 4.122292 3.775713 4.262054 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6.095151 5.362207 2.110140 3.281825 3.379516 3.613886 7.187990 6.580972 7.404281 3.093143 3.248897 6.251154 4.942057 4.039923 4.180143 4.514924 8.052658 7.071400 8.391420 5.763332 4.587975 0.000000 2.487578 6.123454 5.752375 4.790531 1.020175 4.073102 5.462645 3.850739 3.404371 6.574605 4.520018 4.379327 3.879199 7.658699 6.905759 2.054731 4.868297 4.433558 4.898351 8.827315 8.185420 9.066286 4.840906 3.997083 7.725865 6.369079 5.599910 4.915303 5.645111 9.691514 8.632649 10.073694 5.767310 4.220451 1.764403 0.000000 0.3918249 0.2532016 0.1671148 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= 241 241 242 242 242 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11514 LenP2D= 37431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.16D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -948.855647645534 -948.769059398505 0.086588247030 -948.993844574361 -0.224785175857 -949.089501407901 -0.095656833540 -949.173987044429 -0.084485636528 -949.183515708906 -0.009528664476 -949.184927474909 -0.001411766003 -949.185480112996 -0.000552638088 -949.185515858152 -0.000035745156 -949.185519589690 -0.000003731538 -949.185321952057 0.000197637632 -949.185322038139 -0.000000086082 -949.185322250687 -0.000000212548 -949.185322459846 -0.000000209158 -949.185322486812 -0.000000026967 -949.185322488250 -0.000000001438 -949.185322488438 -0.000000000188 -949.185322488440 -0.000000000002 -949.185322488403 0.000000000037 -949.185322488 19 9.455429516672e+02 -5.613701828857e+03 2.017340859815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80316806e-02 2.02689601e+00 -4.11732461e-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 36 8 7 7 7 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 0.055019517 -0.018229308 0.036039389 -0.066974118 0.010690267 -0.006097068 0.079122153 -0.022313876 0.003472603 0.001350675 0.003271417 0.003617262 -0.005385243 -0.004184467 0.000564291 -0.005406908 0.002312833 -0.000307224 0.000880126 0.000287115 -0.000702354 0.002371353 -0.008341026 -0.000798402 0.006372060 -0.006462005 0.001903762 0.010345967 -0.001745778 0.001123663 -0.005888466 -0.003869616 -0.000881372 -0.002265767 -0.002659100 -0.006654694 0.003625772 -0.000916426 0.005663159 0.002357908 -0.005092882 -0.004002096 0.001061513 0.003010043 0.003460014 -0.034470886 0.026709882 -0.034750039 -0.005355957 0.004755880 -0.008833945 0.002293554 0.004712111 0.009774690 -0.003450441 0.011468518 0.000696912 -0.005201478 -0.004122756 -0.008175946 -0.003816509 0.005120927 0.008369742 -0.010210287 0.001955123 -0.000135983 -0.000353317 -0.001817544 -0.002373711 0.001774737 -0.001876588 0.002231846 0.002608822 -0.001801441 -0.001976137 0.002156698 0.001088046 0.003210868 -0.001926374 0.001728234 -0.003030184 0.000747062 0.002125731 0.003324406 -0.001281679 0.004093021 0.000308424 -0.002726169 -0.001558148 -0.003702708 -0.002272972 0.002258849 0.003727403 -0.005310950 0.000897182 -0.000149326 -0.005009097 -0.009410080 -0.002995099 -0.002548243 0.005113023 0.000557713 -0.011839849 0.000289732 -0.005231393 0.009606795 0.002513108 0.002751533 0.079122153 0.013981675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.202661638450 -949.202682993485 -0.000021355035 -949.202678870252 0.000004123233 -949.202683364092 -0.000004493841 -949.202683504389 -0.000000140296 -949.202683523433 -0.000000019044 -949.202683524783 -0.000000001350 -949.202683524925 -0.000000000142 -949.202683524887 0.000000000038 -949.202683525 9 9.444987153976e+02 -5.568662328262e+03 1.995441406545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V -18.750220 -14.034203 -14.032120 -14.027486 -14.013079 -10.026315 -9.991366 -9.953823 -9.948195 -9.946289 -9.942141 -9.927984 -9.927874 -9.927722 -9.927484 -9.927419 -9.917346 -9.904759 -9.904332 -9.904029 -9.902939 -9.899572 -0.962054 -0.940760 -0.854178 -0.840344 -0.806005 -0.780557 -0.761431 -0.733504 -0.699276 -0.695978 -0.673507 -0.669613 -0.630042 -0.601052 -0.568400 -0.566113 -0.553076 -0.543048 -0.533411 -0.509539 -0.500328 -0.485826 -0.470961 -0.463500 -0.450691 -0.436754 -0.426610 -0.420146 -0.409953 -0.402299 -0.393409 -0.390854 -0.388995 -0.379169 -0.371103 -0.366332 -0.362984 -0.344792 -0.329608 -0.325485 -0.323391 -0.308976 -0.303616 -0.296497 -0.278860 -0.265779 -0.252593 -0.248554 -0.238000 -0.228010 -0.225705 -0.221953 -0.191562 -0.182632 -0.103809 -0.072175 -0.059925 -0.053789 -0.032879 -0.028969 -0.007013 0.058089 0.067652 0.073811 0.080720 0.088124 0.099649 0.103443 0.107644 0.114936 0.125015 0.129332 0.130929 0.133494 0.137573 0.142860 0.150376 0.151204 0.167887 0.168887 0.177361 0.187374 0.194353 0.200639 0.203065 0.214539 0.216567 0.228769 0.234727 0.241910 0.245196 0.252134 0.258203 0.265212 0.272672 0.273624 0.282172 0.292522 0.299565 0.304102 0.307968 0.309770 0.316823 0.327859 0.334036 0.337287 0.344804 0.347452 0.355257 0.359410 0.361693 0.369270 0.372057 0.381699 0.383246 0.387302 0.391863 0.395713 0.400410 0.405858 0.415714 0.418704 0.425221 0.432593 0.436675 0.442462 0.447820 0.451083 0.460796 0.465963 0.471423 0.473794 0.484799 0.494879 0.501744 0.520694 0.525616 0.533212 0.543214 0.559201 0.564098 0.571155 0.577107 0.590850 0.593464 0.595215 0.606381 0.620165 0.629761 0.632159 0.641434 0.652209 0.665329 0.672214 0.672938 0.693182 0.703007 0.716706 0.720489 0.738098 0.749141 0.788299 0.807579 0.816654 0.822290 0.862063 0.873372 0.885079 0.902373 0.905588 0.913926 0.933835 0.941863 0.945500 0.957585 0.965373 0.992802 1.000560 1.018629 1.034062 1.051492 1.074080 1.095512 1.099718 1.110900 1.124150 1.141212 1.146071 1.157343 1.180317 1.198751 1.213370 1.234071 1.264529 1.278844 1.330000 1.342578 1.350554 1.373225 1.474598 1.490930 1.498222 1.538463 1.689116 22.255355 22.413623 22.447180 22.529314 22.535635 22.556410 22.561126 22.573016 22.611700 22.640009 22.659445 22.661284 22.689215 22.707971 22.756863 22.774738 22.784729 31.428587 31.456913 31.504692 31.582257 41.547503 29.117672 22.046083 22.045085 22.046414 22.045036 15.957443 15.954854 15.953360 15.952660 15.953221 15.953459 15.956024 15.953441 15.955303 15.955813 15.955719 15.953865 15.955881 15.954677 15.955296 15.955761 15.954326 2.412964 1.988329 1.943706 2.139329 1.542378 1.559434 1.606521 1.858381 1.665673 1.612513 1.683725 1.692476 1.710239 1.691539 1.623849 1.490155 1.534073 1.446665 1.602388 1.456688 1.306472 1.369480 1.296930 1.439125 1.413075 1.541020 1.343364 1.403498 1.503877 1.287271 1.238226 1.396488 1.399480 1.549161 1.262014 1.375945 1.925680 1.139844 1.237727 1.345470 1.315885 1.423768 1.329536 1.387870 1.424556 1.748018 1.339025 1.404691 1.638790 1.537349 2.238048 1.168680 1.585053 2.141520 1.865625 1.552706 1.406599 1.523306 1.441302 1.946918 1.835978 1.635276 1.692909 1.631157 1.330995 1.527769 1.288762 1.543346 1.524144 1.159234 1.170350 1.216788 1.301001 1.217214 1.678449 1.312877 1.658413 1.472417 1.458092 1.817802 1.253891 1.762068 1.424769 1.088810 2.180308 1.084999 1.429959 1.420282 1.296784 1.237450 1.313536 1.720498 1.411076 1.433626 1.438815 1.377924 1.715937 1.633131 1.900445 1.647615 1.720086 1.586813 1.525582 1.898979 1.849384 1.536459 1.898050 1.583841 1.651446 1.836118 1.898949 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0.91686 0.83070 0.85884 0.01711 0.19535 0.15423 1.17442 0.81415 0.75499 0.54017 0.93687 0.82042 0.84293 0.14404 0.13396 0.08329 0.51402 0.22308 0.51433 0.22750 0.51251 0.22188 0.51754 0.23520 0.51491 0.25025 0.51498 0.25047 0.51495 0.25055 0.51610 0.25747 0.51633 0.25840 0.51606 0.25672 0.48705 0.18655 0.46425 0.15017 0.48526 0.15558 0.48677 0.17655 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 36 O N N N 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 -0.323949 -0.084724 -0.121868 -0.629010 -0.609410 0.254179 -0.138412 0.201697 -0.022703 0.340768 0.085952 -0.394758 -0.375371 -0.378190 -0.369378 0.145708 -0.216652 -0.223521 -0.241255 -0.237648 -0.240781 -0.245245 0.262908 0.258171 0.265616 0.247264 0.234837 0.234555 0.234493 0.226432 0.225273 0.227216 0.326397 0.385576 0.359158 0.336676 0.00000 -1.44577767e-01 2.19785733e+00 -1.61288073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3675 5.5864 -0.4100 5.6135 -123.8797 -122.2256 -122.3527 -2.3381 -0.7362 0.0651 -1.0603 0.5937 0.4666 -2.3381 -0.7362 0.0651 -85.2692 93.2455 42.3577 29.1643 -18.1367 -10.1061 -14.6639 15.8843 17.7518 -16.4359 -4760.7236 -3007.1501 -543.5317 -35.8341 -162.7794 -116.6761 -176.7394 -89.8320 -150.6489 -1124.5132 -921.1733 -574.9735 -36.0452 4.5557 22.7115 0 -949.2026835 9.908E-9 5.627E-5 -0.7883322,0.4413989,0.3469333,-1.7383127,-0.5473099,0.0483797 C01 [X(C17H14N4O1)] -0.1445778 2.1978573 -0.1612881 @ 0.000091170 0.000051140 0.000044088 -0.000137710 -0.000049380 0.000037602 0.000100700 -0.000030118 -0.000043286 0.000172833 -0.000150582 0.000013363 0.000108844 0.000063958 0.000061158 -0.000087629 -0.000043078 -0.000013866 0.000081643 0.000210702 -0.000004168 0.000040361 -0.000051470 -0.000020930 0.000054402 -0.000045746 0.000079701 -0.000051211 -0.000088233 -0.000047746 0.000003800 0.000107852 0.000000883 -0.000028911 0.000014111 0.000021686 -0.000034043 0.000020063 0.000031476 0.000013982 0.000013302 0.000001662 -0.000042219 0.000029366 0.000012464 -0.000203667 0.000020694 -0.000186806 0.000016694 -0.000013187 0.000031990 -0.000019728 0.000000781 -0.000015530 0.000016388 -0.000017530 -0.000000547 -0.000003292 0.000018256 0.000023046 0.000036637 -0.000006943 -0.000006874 0.000016724 -0.000018386 -0.000031182 0.000012523 0.000012561 0.000019317 -0.000017619 0.000005765 -0.000012015 -0.000014283 0.000015074 0.000003671 0.000002995 -0.000009029 -0.000020963 0.000011242 -0.000007668 0.000015490 -0.000005585 -0.000013223 -0.000010997 -0.000004394 -0.000023071 0.000007674 0.000016731 0.000013842 0.000006477 0.000004163 -0.000022496 -0.000024022 0.000023430 -0.000005848 -0.000008535 -0.000063966 0.000039451 -0.000017003 -0.000081967 0.000007957 0.000041520 0.000042765 -0.000011937 0.000016890 -0.000071801 -0.000036948 -0.000005688 276.20809999999983 AuxInfo=1/0/N:19,22,17,18,20,21,12,13,14,15,8,10,6,9,7,11,16,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;s2s6;s6;s6;s7;s3s4s9;s8;s8;s10;s10;s1s5s9;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000254396 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.20809999999983 0 1 AuxInfo=1/0/N:19,22,17,18,20,21,12,13,14,15,8,10,6,9,7,11,16,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;s2s6;s6;s6;s7;s3s4s9;s8;s8;s10;s10;s1s5s9;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8533.inp" -scrdir="/scratch/" chk=000254396-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 000254396 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 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| 0.000250 0.000072 0.064274 0.017552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.343403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.5195326666 248 584 248 76 76 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 36 36 36 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 0 276.20809999999983 AuxInfo=1/0/N:19,22,17,18,20,21,12,13,14,15,8,10,6,9,7,11,16,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;s2s6;s6;s6;s7;s3s4s9;s8;s8;s10;s10;s1s5s9;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.072885 0.000000 4.275581 1.346535 0.000000 2.643306 3.563723 2.321035 0.000000 2.300016 5.143961 4.868977 4.211942 0.000000 3.732803 2.458211 2.835522 3.724214 3.063948 0.000000 4.878666 1.385140 2.381622 4.111825 4.446763 1.436253 0.000000 4.327228 3.817858 4.332450 5.022193 2.940225 1.498906 2.542321 0.000000 2.432658 2.827650 2.481647 2.477710 2.487910 1.424788 2.453274 2.556268 0.000000 6.274245 2.405513 3.674419 5.581562 5.564305 2.604557 1.493601 3.055936 3.866793 0.000000 2.880370 2.371056 1.396183 1.363193 3.715343 2.447331 2.757684 3.848184 1.445783 4.238486 0.000000 5.356965 4.480407 5.162741 6.051226 3.557841 2.536105 3.207729 1.420739 3.623338 3.313314 4.845540 0.000000 4.429518 4.846064 5.236846 5.567329 3.188832 2.535562 3.614090 1.421460 3.240414 4.040473 4.566324 2.448119 0.000000 7.347527 2.838813 4.171949 6.336433 6.645134 3.779926 2.509316 4.301170 4.916030 1.422146 5.042086 4.251955 5.397849 0.000000 6.809399 3.642219 4.812184 6.485392 5.950175 3.204185 2.557096 3.099281 4.558489 1.420962 5.167277 3.360867 3.664596 2.443896 0.000000 1.283638 4.318002 3.807181 2.902446 1.376626 2.613388 3.883299 3.107914 1.507432 5.208935 2.516391 4.081063 3.410452 6.298690 5.731595 0.000000 6.275805 5.853530 6.551439 7.313229 4.258399 3.834246 4.536752 2.460040 4.851222 4.418307 6.160474 1.413147 2.825255 5.308977 4.098394 5.048914 0.000000 5.511550 6.134386 6.608410 6.920157 3.963264 3.832772 4.828603 2.459782 4.574060 4.980064 5.944009 2.825764 1.411488 6.257403 4.342080 4.529661 2.446341 0.000000 6.348184 6.564948 7.176357 7.694452 4.439654 4.344485 5.209451 2.845605 5.243043 5.144134 6.629388 2.451515 2.450836 6.225114 4.537871 5.242570 1.414485 1.415479 0.000000 8.663605 4.206133 5.545262 7.723202 7.827005 5.003541 3.814017 5.261150 6.234233 2.462473 6.426063 5.024241 6.229125 1.410370 2.822917 7.579671 5.819108 6.877875 6.701416 0.000000 8.213496 4.784049 6.040764 7.845729 7.248883 4.585273 3.845413 4.336678 5.957288 2.460826 6.524702 4.299990 4.808102 2.819913 1.411628 7.117074 4.744975 5.199764 5.176099 2.442608 0.000000 9.051661 5.019453 6.356607 8.396284 8.096445 5.336830 4.343227 5.281169 6.680576 2.850748 7.070389 5.048196 5.987695 2.449880 2.451755 7.940659 5.571680 6.425509 6.240843 1.414935 1.413948 0.000000 5.697133 4.184887 4.933563 6.050213 3.985129 2.742426 3.079916 2.179045 3.799904 3.133202 4.817565 1.095350 3.440424 3.752751 3.540823 4.420642 2.179074 3.920983 3.443744 4.562681 4.393354 4.843666 0.000000 4.029339 4.856630 5.068897 5.152620 3.371079 2.740204 3.799024 2.179355 3.119143 4.402008 4.301058 3.440350 1.095831 5.813397 4.052267 3.246338 3.921084 2.178264 3.444033 6.709057 5.258626 6.482047 4.344570 0.000000 7.272055 2.543680 3.757514 5.992344 6.720773 3.986867 2.685749 4.760295 4.893896 2.169347 4.784053 4.721524 5.976084 1.094253 3.429860 6.292849 5.900260 6.939215 6.912447 2.182298 3.913793 3.445395 4.057219 6.352015 0.000000 6.304751 3.987435 4.958572 6.298501 5.471357 2.992307 2.792412 2.651775 4.267265 2.185174 5.045547 3.219810 2.828435 3.440521 1.093977 5.273998 3.831345 3.499936 3.954344 3.916598 2.167796 3.436611 3.718284 3.115918 4.338840 0.000000 7.164734 6.532779 7.291427 8.151900 5.051340 4.708913 5.267486 3.448908 5.731878 5.000532 6.988042 2.174390 3.920626 5.660873 4.728442 5.928546 1.095384 3.441083 2.180918 6.014278 5.150949 5.780577 2.503907 5.016453 6.219682 4.640724 0.000000 5.942712 6.977151 7.383324 7.517687 4.604019 4.707647 5.711394 3.449219 5.311875 5.865931 6.647140 3.921292 2.173648 7.181198 5.102157 5.128807 3.440768 1.095546 2.181450 7.752168 5.881623 7.186846 5.016475 2.503927 7.900766 4.151032 4.349323 0.000000 7.276331 7.641244 8.271462 8.753130 5.320605 5.439970 6.277511 3.941100 6.315210 6.111835 7.713056 3.444467 3.443582 7.130555 5.396038 6.219457 2.181529 2.182354 1.095500 7.471904 5.844031 6.891126 4.349133 4.349262 7.858310 4.821585 2.515222 2.515422 0.000000 9.509147 4.862942 6.157692 8.406952 8.692956 5.918897 4.681436 6.243825 7.080383 3.451394 7.154138 5.913200 7.276356 2.172820 3.918745 8.440846 6.694649 7.916239 7.660586 1.095853 3.437884 2.180863 5.323338 7.771050 2.511982 5.012387 6.773491 8.811341 8.399572 0.000000 8.769408 5.733938 6.936268 8.605080 7.751291 5.281968 4.726405 4.817907 6.642384 3.449004 7.310193 4.794112 5.004600 3.915688 2.172300 7.691276 4.967210 5.159817 5.146543 3.438146 1.095871 2.180198 5.067382 5.431074 5.009414 2.486700 5.365490 5.681228 5.659538 4.347422 0.000000 10.129801 6.081887 7.421916 9.484460 9.118900 6.414181 5.439048 6.271557 7.769143 3.946646 8.162803 5.946780 6.904128 3.443826 3.444976 9.009816 6.306191 7.205856 6.931171 2.183762 2.182204 1.095902 5.745533 7.418408 4.353827 4.339908 6.398287 7.910558 7.461210 2.517110 2.515440 0.000000 3.600801 3.784388 2.442349 1.019245 5.198353 4.491879 4.616329 5.876360 3.374720 6.024129 2.045443 6.862231 6.483058 6.612882 7.021234 3.911751 8.172243 7.857824 8.614363 7.987076 8.327682 8.761368 6.764521 6.058233 6.149648 6.934630 8.979044 8.466076 9.685592 8.579450 9.135793 9.831515 0.000000 1.863774 4.409028 3.259464 1.028150 3.824269 4.057991 4.733808 5.155879 2.667539 6.215904 2.057121 6.225528 5.513327 7.092213 6.994580 2.530767 7.379798 6.793343 7.631824 8.471367 8.390083 9.053468 6.346557 5.033879 6.823543 6.672805 8.249507 7.299439 8.646938 9.210464 9.075934 10.146445 1.811076 0.000000 3.234019 5.017682 5.005180 4.805475 1.019335 2.786453 4.127054 2.300787 2.704751 5.045028 4.054005 2.631663 2.743450 6.095151 5.362207 2.110141 3.281825 3.379516 3.613886 7.187991 6.580972 7.404281 3.093143 3.248896 6.251155 4.942057 4.039924 4.180143 4.514923 8.052658 7.071400 8.391420 5.763333 4.587975 0.000000 2.487578 6.123454 5.752375 4.790531 1.020175 4.073102 5.462645 3.850739 3.404370 6.574605 4.520018 4.379327 3.879200 7.658698 6.905760 2.054731 4.868296 4.433558 4.898352 8.827315 8.185421 9.066287 4.840906 3.997083 7.725865 6.369079 5.599911 4.915304 5.645111 9.691514 8.632650 10.073694 5.767310 4.220451 1.764403 0.000000 C17H14N4O 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 0 276.20809999999983 AuxInfo=1/0/N:19,22,17,18,20,21,12,13,14,15,8,10,6,9,7,11,16,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;s2s6;s6;s6;s7;s3s4s9;s8;s8;s10;s10;s1s5s9;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3918249 0.2532016 0.1671148 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= 12880 NPrTT= 66934 LenC2= 11514 LenP2D= 37431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.16D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -948.889141002427 -948.894226415453 -0.005085413026 -948.814545784592 0.079680630861 -948.899783564289 -0.085237779696 -949.170039503307 -0.270255939018 -949.197049069933 -0.027009566626 -949.201704063193 -0.004654993259 -949.202506717427 -0.000802654235 -949.202618947221 -0.000112229794 -949.202676155177 -0.000057207956 -949.202687817188 -0.000011662011 -949.202679946662 0.000007870527 -949.202678700506 0.000001246156 -949.202680536408 -0.000001835902 -949.202680576317 -0.000000039909 -949.202680623669 -0.000000047352 -949.202680635915 -0.000000012245 -949.202680636417 -0.000000000503 -949.202680636506 -0.000000000088 -949.202680636518 -0.000000000012 -949.202680636526 -0.000000000008 -949.202680637 21 9.444987685873e+02 -5.568662472659e+03 1.995441490768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408869. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 7.37D+02 1.55D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.22D+02 2.58D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.35D-01 7.72D-02. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.64D-04 2.61D-03. 91 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.17D-07 2.61D-05. 16 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.15D-11 4.00D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.49D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.288 19.098 245.390 15.551 -12.884 135.154 566.531 60.421 522.169 62.592 -44.447 279.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3717S 2018-02-14T09:36:46.000+01:00 -18.75022 -14.03420 -14.03212 -14.02748 -14.01308 -10.02631 -9.99136 -9.95382 -9.94820 -9.94627 -9.94213 -9.92798 -9.92787 -9.92772 -9.92748 -9.92742 -9.91736 -9.90476 -9.90434 -9.90403 -9.90294 -9.89958 -0.96205 -0.94076 -0.85418 -0.84034 -0.80600 -0.78056 -0.76143 -0.73350 -0.69927 -0.69598 -0.67351 -0.66962 -0.63004 -0.60105 -0.56840 -0.56611 -0.55307 -0.54305 -0.53341 -0.50954 -0.50032 -0.48582 -0.47096 -0.46350 -0.45069 -0.43675 -0.42661 -0.42014 -0.40995 -0.40230 -0.39341 -0.39085 -0.38899 -0.37917 -0.37111 -0.36634 -0.36299 -0.34480 -0.32961 -0.32548 -0.32339 -0.30898 -0.30362 -0.29650 -0.27886 -0.26578 -0.25259 -0.24855 -0.23800 -0.22801 -0.22571 -0.22196 -0.19156 -0.18263 -0.10380 -0.07217 -0.05992 -0.05378 -0.03289 -0.02897 -0.00701 0.05809 0.06765 0.07381 0.08072 0.08812 0.09965 0.10344 0.10764 0.11494 0.12502 0.12934 0.13094 0.13351 0.13757 0.14286 0.15037 0.15119 0.16789 0.16886 0.17739 0.18738 0.19437 0.20067 0.20307 0.21454 0.21657 0.22875 0.23472 0.24191 0.24519 0.25215 0.25820 0.26523 0.27268 0.27363 0.28219 0.29250 0.29957 0.30407 0.30797 0.30981 0.31681 0.32787 0.33403 0.33727 0.34479 0.34745 0.35522 0.35943 0.36167 0.36926 0.37206 0.38167 0.38325 0.38729 0.39189 0.39571 0.40040 0.40586 0.41571 0.41869 0.42522 0.43260 0.43669 0.44247 0.44782 0.45107 0.46083 0.46596 0.47145 0.47381 0.48480 0.49487 0.50176 0.52071 0.52560 0.53324 0.54321 0.55921 0.56411 0.57118 0.57713 0.59087 0.59346 0.59520 0.60640 0.62017 0.62981 0.63216 0.64145 0.65223 0.66533 0.67221 0.67295 0.69319 0.70303 0.71672 0.72047 0.73809 0.74918 0.78830 0.80757 0.81666 0.82231 0.86206 0.87337 0.88506 0.90237 0.90559 0.91392 0.93383 0.94187 0.94550 0.95757 0.96540 0.99279 1.00057 1.01865 1.03406 1.05149 1.07407 1.09551 1.09972 1.11086 1.12416 1.14123 1.14608 1.15735 1.18030 1.19876 1.21338 1.23410 1.26456 1.27886 1.32998 1.34255 1.35057 1.37324 1.47455 1.49094 1.49823 1.53847 1.68912 22.25536 22.41362 22.44718 22.52931 22.53564 22.55641 22.56112 22.57302 22.61170 22.64001 22.65945 22.66129 22.68921 22.70797 22.75687 22.77474 22.78472 31.42859 31.45691 31.50469 31.58226 41.54750 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 36 O N N N 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 -0.323926 -0.084700 -0.121814 -0.629031 -0.609459 0.254340 -0.138497 0.201661 -0.022663 0.340524 0.085820 -0.394530 -0.375295 -0.378168 -0.369330 0.145638 -0.216629 -0.223582 -0.241285 -0.237700 -0.240705 -0.245238 0.262855 0.258147 0.265602 0.247298 0.234825 0.234566 0.234489 0.226455 0.225256 0.227214 0.326410 0.385576 0.359194 0.336681 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 22 O N N N N C C C C C C C C C C C C C C C C C -0.323926 -0.084700 -0.121814 0.082955 0.086416 0.254340 -0.138497 0.201661 -0.022663 0.340524 0.085820 -0.131675 -0.117148 -0.112566 -0.122033 0.145638 0.018196 0.010984 -0.006797 -0.011245 -0.015449 -0.018024 0.00000 1.87714070e-01 2.15658541e+00 4.36223716e-01 2.90288364e+02 1.90976368e+01 2.45389971e+02 1.55511922e+01 -1.28837288e+01 1.35153964e+02 -4.1968 -0.0008 -0.0005 -0.0002 4.6717 7.5006 36.1527 43.0950 47.6427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1465 43.0851 47.6051 66.0036 77.6957 83.3156 109.1207 125.0565 186.2626 218.2253 240.7973 261.4469 280.6707 316.7536 327.2110 371.6122 394.1778 400.7889 404.6735 432.5642 480.0039 497.5699 516.5629 558.9482 568.4683 572.8460 602.0092 606.3053 612.5585 617.3790 628.6797 652.1657 662.2143 700.2544 704.8744 722.5288 732.1967 750.5320 768.0924 773.6172 803.5673 827.7851 850.0600 860.4769 907.0936 924.2297 929.7950 976.2212 982.0394 987.6271 989.0746 993.6890 994.4116 1001.3212 1022.4493 1030.0793 1060.7332 1073.0129 1081.8179 1082.4067 1120.1107 1168.0461 1172.1982 1174.5355 1190.0332 1192.0574 1203.7576 1275.1819 1313.1197 1320.2490 1350.2467 1366.0257 1376.2501 1387.6501 1411.4711 1429.4842 1437.5248 1463.9354 1469.9486 1489.4745 1491.2975 1570.2884 1578.8087 1582.2330 1584.8611 1606.4840 1610.9822 1621.2630 3124.1623 3128.2971 3133.5850 3135.6445 3144.7935 3151.6702 3154.1310 3163.1225 3168.8316 3170.8311 3390.2672 3500.9231 3625.7049 3655.5636 6.5148 4.9348 4.1926 4.4078 6.0682 4.5249 5.6087 6.1514 5.1000 5.9454 5.5700 4.4173 4.9462 5.4457 4.9849 4.6255 6.0616 2.8348 2.9118 6.1414 3.4618 3.2470 3.1810 1.4530 1.7038 2.1356 4.0311 1.6850 5.9740 6.1038 4.2378 5.2789 5.2435 1.7814 1.8925 4.3889 4.3355 1.2835 2.2174 2.0029 5.6401 5.4599 1.2484 1.2483 6.3103 1.4516 1.4059 1.4053 1.5216 4.5027 5.0824 3.8405 1.3460 1.3230 2.8123 2.0566 2.1288 2.5427 1.7521 1.6690 2.6918 6.5034 1.0548 1.0582 1.1566 1.1317 3.5279 4.6089 1.4063 1.4026 4.1972 5.8587 6.4325 4.9903 3.3628 2.2974 2.3683 2.5905 3.7685 2.8398 3.5054 1.7831 5.8665 3.5730 4.3229 6.0088 5.8941 1.7769 1.0848 1.0855 1.0878 1.0890 1.0926 1.0938 1.0967 1.0949 1.1017 1.0996 1.0537 1.0455 1.0966 1.1046 0.0050 0.0054 0.0056 0.0113 0.0216 0.0185 0.0393 0.0567 0.1042 0.1668 0.1903 0.1779 0.2296 0.3219 0.3145 0.3763 0.5549 0.2683 0.2809 0.6771 0.4699 0.4736 0.5001 0.2675 0.3244 0.4129 0.8608 0.3650 1.3207 1.3707 0.9869 1.3229 1.3548 0.5147 0.5540 1.3499 1.3694 0.4260 0.7708 0.7063 2.1458 2.2043 0.5315 0.5446 3.0592 0.7306 0.7161 0.7891 0.8646 2.5876 2.9294 2.2343 0.7842 0.7816 1.7322 1.2857 1.4113 1.7249 1.2082 1.1521 1.9898 5.2277 0.8540 0.8601 0.9651 0.9475 3.0119 4.4156 1.4287 1.4405 4.5086 6.4412 7.1784 5.6616 3.9473 2.7659 2.8835 3.2710 4.7976 3.7120 4.5933 2.5904 8.6156 5.2701 6.3974 9.1367 9.0126 2.7518 6.2380 6.2586 6.2936 6.3086 6.3663 6.4014 6.4283 6.4542 6.5179 6.5135 7.1355 7.5500 8.4935 8.6970 0.4328 0.7459 0.6954 0.1439 3.5507 0.2614 4.2457 1.6438 0.8608 1.2373 2.1884 2.0120 4.3221 4.9790 10.9593 5.1713 3.4447 0.1035 0.1284 2.5362 1.7626 0.2367 5.2598 82.2789 32.4725 41.1955 83.3948 161.2979 6.3084 4.0045 28.3420 15.8293 4.4649 43.9093 56.8845 1.4694 11.8076 126.4633 60.1595 20.8667 23.0124 8.4031 0.4374 0.8830 0.4205 2.7239 3.2147 0.8637 0.5568 0.1324 0.7219 27.1503 0.2930 0.4303 15.3884 2.9961 9.5837 6.7373 10.8591 3.4653 11.2176 126.7342 0.1739 0.6195 1.5052 2.6254 10.3445 7.0702 0.7703 0.8507 30.1359 0.0828 8.5204 136.9407 32.4642 10.2361 8.7637 62.8941 11.3371 43.5120 21.0686 93.7063 4.1766 315.5942 257.9353 10.3796 1.4063 176.7858 0.4158 1.5806 0.3204 11.8168 10.3145 35.1596 21.8311 20.1096 19.4132 11.1185 198.6925 57.5202 88.4751 76.6865 8 7 7 7 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 -0.03 0.01 0.26 0.00 -0.01 -0.21 0.00 -0.01 -0.21 -0.02 0.03 -0.02 0.08 -0.03 0.18 0.00 -0.01 -0.03 0.00 -0.01 -0.10 0.00 0.00 -0.05 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