Gaussian 09 GINC-KIMIK2080 CBGUSER 000280126 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.25949999999983 0 1 AuxInfo=1/0/N:23,25,24,17,18,21,22,19,20,10,11,14,15,12,13,16,7,9,8,6,3,5,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:41NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s5;s7;s7;s8;s8;s9;s9;s2s6;s10;s11;s12;s13;s14;s15;s17s18;s19s20;s21s22;s1;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26009.inp" -scrdir="/scratch/" chk=000280126.chk nprocshared=4 mem=3GB #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 000280126 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 R42 R43 R44 1 1 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 4 5 26 16 4 6 7 8 6 9 16 10 11 12 13 14 15 17 27 18 28 19 29 20 30 21 31 22 32 23 33 23 34 24 35 24 36 25 37 25 38 39 40 41 1.4084 1.3951 1.0047 1.1577 1.3978 1.4375 1.465 1.465 1.4067 1.4657 1.4134 1.4035 1.4035 1.4034 1.4034 1.4032 1.4032 1.3973 1.0883 1.3973 1.0883 1.3974 1.0891 1.3974 1.0891 1.3974 1.0896 1.3974 1.0896 1.3987 1.0886 1.3987 1.0886 1.3989 1.0891 1.3989 1.0891 1.3989 1.0893 1.3989 1.0893 1.0881 1.0889 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 5 4 4 6 1 1 3 1 1 6 3 3 5 3 3 10 4 4 12 5 5 14 7 7 17 7 7 18 8 8 19 8 8 20 9 9 21 9 9 22 10 10 23 11 11 23 12 12 24 13 13 24 14 14 25 15 15 25 17 17 18 19 19 20 21 21 22 1 1 1 3 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 26 26 6 7 7 3 8 8 6 9 9 5 16 16 10 11 11 12 13 13 14 15 15 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 23 34 34 24 35 35 24 36 36 25 37 37 25 38 38 18 39 39 20 40 40 22 41 41 109.2035 125.1694 125.6271 107.3058 126.7629 125.9313 108.0036 121.4952 130.5012 107.6014 122.257 130.1416 107.8858 126.0343 126.0799 119.9815 119.9812 120.037 119.9244 119.9237 120.1502 119.8736 119.8727 120.2503 119.796 119.9059 120.2974 119.796 119.9062 120.2971 119.7398 119.9368 120.3206 119.7397 119.9366 120.3209 119.6818 120.0118 120.3027 119.6818 120.0115 120.303 120.1957 119.8386 119.9654 120.1957 119.8383 119.9657 120.1558 119.8641 119.9796 120.1558 119.8641 119.9796 120.1461 119.8544 119.9984 120.1461 119.8547 119.9981 119.9794 120.01 120.0103 120.0579 119.9708 119.9707 120.0928 119.9532 119.9529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 2 2 16 16 6 6 17 17 -1 -2 180.0035 estimate D2E/DX2|estimate D2E/DX2 180.0016 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 5 26 26 4 4 26 26 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 1 1 9 9 1 1 6 6 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 8 3 8 6 9 6 9 1 8 1 8 5 16 5 16 10 11 10 11 12 13 12 13 3 16 3 16 14 15 14 15 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 21 31 21 31 22 32 22 32 23 33 23 33 23 34 23 34 24 35 24 35 24 36 24 36 25 37 25 37 25 38 25 38 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19 40 22 41 22 41 21 41 21 41 -0.0011 179.9991 179.9996 -0.0002 -0.0009 -179.9999 179.9984 -0.0005 0.0026 -179.9976 -179.9997 0.0001 -0.0032 179.9993 179.9991 0.0016 -90.0315 90.1279 89.9658 -89.8748 -90.2099 90.2609 89.7903 -89.7389 0.0025 -180.0 -179.9987 -0.0012 -90.3086 90.3515 89.6927 -89.6472 -179.9579 -0.2605 -0.1173 179.5801 179.9582 0.2611 0.1177 -179.5795 -179.8085 -0.4153 -0.2804 179.1128 179.8087 0.4153 0.2805 -179.1128 -179.6656 -0.3562 -0.3283 178.9812 179.6658 0.3561 0.3284 -178.9812 0.0185 179.8245 -179.6776 0.1284 -0.0192 -179.8246 179.6767 -0.1287 0.0529 179.7862 -179.3379 0.3953 -0.0533 -179.7861 179.3377 -0.3951 0.0825 179.7034 -179.225 0.396 -0.0827 -179.7034 179.2249 -0.3958 0.0798 179.8762 -179.7259 0.0705 -0.0795 -179.8759 179.7257 -0.0707 0.1738 179.8917 -179.5591 0.1588 -0.1737 -179.8916 179.5589 -0.159 0.1622 179.7974 -179.4582 0.177 -0.1621 -179.7973 179.4581 -0.1771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14252 LenP2D= 44930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.68D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01116 0.01221 0.01229 0.01597 0.01608 0.01620 0.01669 0.01753 0.01769 0.01792 0.01792 0.01846 0.01911 0.02005 0.02053 0.02054 0.02079 0.02080 0.02081 0.02084 0.02086 0.02088 0.02102 0.02103 0.02103 0.02103 0.02104 0.02106 0.02109 0.02110 0.02111 0.02114 0.02114 0.02115 0.02115 0.02115 0.02116 0.07906 0.09347 0.15711 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16025 0.19356 0.22000 0.22000 0.22000 0.22000 0.22000 0.22034 0.23471 0.23480 0.23659 0.24911 0.24989 0.24997 0.24999 0.25000 0.25006 0.25218 0.28305 0.34789 0.34861 0.34884 0.34892 0.34894 0.34899 0.34913 0.34919 0.34930 0.34940 0.34974 0.34985 0.35004 0.35012 0.35040 0.36274 0.36443 0.36832 0.37208 0.40530 0.41569 0.41577 0.41603 0.41632 0.41642 0.41656 0.43178 0.43451 0.45236 0.45249 0.45255 0.45271 0.45466 0.45470 0.45716 0.45860 0.45867 0.45884 0.46060 0.46064 0.46639 0.48440 0.49282 1.15159 RFO step: Lambda=-4.37559799D-08. 1 2 3 0.00145536 0.00000104 0.00000000 0.00000062 0.00000000 0.00000000 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 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.65476 2.62481 1.92754 2.26271 2.64905 2.75225 2.81568 2.81145 2.67145 2.80971 2.69255 2.68213 2.68213 2.68345 2.68344 2.68341 2.68340 2.66948 2.07112 2.66948 2.07111 2.66973 2.07106 2.66973 2.07105 2.66959 2.07065 2.66959 2.07065 2.67179 2.07081 2.67180 2.07081 2.67227 2.07038 2.67227 2.07038 2.67212 2.07016 2.67212 2.07016 2.07083 2.07062 2.07050 1.94273 2.17018 2.17027 1.86412 2.21489 2.20417 1.87296 2.11499 2.29523 1.85393 2.13607 2.29319 1.89103 2.20559 2.18656 2.10549 2.10549 2.07209 2.10448 2.10446 2.07422 2.10296 2.10296 2.07727 2.10620 2.08129 2.09567 2.10620 2.08130 2.09566 2.10488 2.08146 2.09679 2.10488 2.08145 2.09682 2.10270 2.08293 2.09746 2.10269 2.08293 2.09747 2.09703 2.09100 2.09515 2.09703 2.09100 2.09514 2.09617 2.09163 2.09537 2.09618 2.09163 2.09537 2.09651 2.09095 2.09569 2.09652 2.09095 2.09569 2.08782 2.09768 2.09768 2.09003 2.09657 2.09657 2.09066 2.09625 2.09625 3.13569 3.14314 0.00000 -3.14155 3.14154 -0.00001 -0.00001 3.14156 -3.14155 0.00002 0.00001 3.14155 3.14154 -0.00010 -0.00002 3.14158 -3.14155 0.00005 -1.57533 1.58294 1.56619 -1.55873 -1.56496 1.56847 1.57670 -1.57306 0.00001 -3.14158 -3.14155 0.00004 -1.57029 1.57386 1.57127 -1.56777 -3.13005 0.00452 -0.00482 3.12976 3.13002 -0.00449 0.00479 -3.12972 3.13044 -0.02101 -0.00313 3.12861 -3.13047 0.02100 0.00309 -3.12861 3.13967 -0.01653 -0.00444 3.12255 -3.13969 0.01647 0.00442 -3.12260 0.00177 3.13931 -3.13275 0.00479 -0.00171 -3.13928 3.13274 -0.00482 0.00012 3.13673 -3.13153 0.00508 -0.00005 -3.13671 3.13157 -0.00509 0.00060 3.13471 -3.12626 0.00785 -0.00056 -3.13472 3.12633 -0.00782 0.00139 3.13813 -3.13613 0.00061 -0.00142 -3.13816 3.13613 -0.00060 0.00297 3.13907 -3.13363 0.00247 -0.00300 -3.13910 3.13365 -0.00246 0.00331 3.13666 -3.13078 0.00257 -0.00332 -3.13667 3.13081 -0.00254 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00004 0.00001 0.00000 -0.00003 0.00005 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00008 -0.00002 -0.00020 0.00022 -0.00003 -0.00021 0.00024 -0.00001 0.00018 -0.00017 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 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-0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00002 2.65475 2.62484 1.92755 2.26272 2.64904 2.75220 2.81566 2.81144 2.67149 2.80967 2.69256 2.68214 2.68214 2.68345 2.68344 2.68342 2.68341 2.66946 2.07114 2.66946 2.07113 2.66972 2.07107 2.66972 2.07106 2.66958 2.07067 2.66957 2.07066 2.67180 2.07081 2.67180 2.07082 2.67228 2.07039 2.67228 2.07038 2.67213 2.07017 2.67213 2.07017 2.07083 2.07062 2.07050 1.94275 2.17017 2.17027 1.86416 2.21493 2.20409 1.87294 2.11479 2.29545 1.85390 2.13586 2.29342 1.89103 2.20577 2.18639 2.10551 2.10550 2.07206 2.10450 2.10446 2.07420 2.10297 2.10297 2.07724 2.10622 2.08130 2.09565 2.10621 2.08131 2.09564 2.10490 2.08147 2.09678 2.10489 2.08144 2.09681 2.10271 2.08293 2.09745 2.10271 2.08292 2.09747 2.09703 2.09097 2.09518 2.09703 2.09097 2.09518 2.09617 2.09160 2.09540 2.09618 2.09160 2.09540 2.09652 2.09092 2.09572 2.09653 2.09092 2.09572 2.08781 2.09769 2.09768 2.09003 2.09657 2.09658 2.09065 2.09625 2.09625 3.13570 3.14348 -0.00001 -3.14152 3.14151 0.00000 -0.00001 3.14155 -3.14153 0.00003 0.00002 3.14153 3.14152 -0.00016 -0.00003 3.14156 -3.14153 0.00006 -1.57351 1.58481 1.56798 -1.55689 -1.56409 1.56919 1.57760 -1.57230 0.00002 -3.14157 -3.14153 0.00006 -1.56935 1.57465 1.57219 -1.56699 -3.12999 0.00457 -0.00481 3.12975 3.12995 -0.00452 0.00476 -3.12970 3.13023 -0.02118 -0.00320 3.12858 -3.13028 0.02117 0.00315 -3.12859 3.13947 -0.01672 -0.00450 3.12250 -3.13950 0.01663 0.00447 -3.12258 0.00176 3.13931 -3.13274 0.00481 -0.00167 -3.13927 3.13274 -0.00486 0.00017 3.13674 -3.13152 0.00506 -0.00008 -3.13672 3.13157 -0.00507 0.00064 3.13473 -3.12623 0.00785 -0.00059 -3.13473 3.12635 -0.00780 0.00142 3.13813 -3.13612 0.00059 -0.00146 -3.13818 3.13612 -0.00059 0.00295 3.13907 -3.13362 0.00251 -0.00299 -3.13912 3.13364 -0.00249 0.00330 3.13666 -3.13076 0.00260 -0.00333 -3.13669 3.13080 -0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.006475 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.385772e-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 R39 R40 R41 R42 R43 R44 1 1 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 4 5 26 16 4 6 7 8 6 9 16 10 11 12 13 14 15 17 27 18 28 19 29 20 30 21 31 22 32 23 33 23 34 24 35 24 36 25 37 25 38 39 40 41 1.4048 1.389 1.02 1.1974 1.4018 1.4564 1.49 1.4878 1.4137 1.4868 1.4248 1.4193 1.4193 1.42 1.42 1.42 1.42 1.4126 1.096 1.4126 1.096 1.4128 1.096 1.4128 1.096 1.4127 1.0957 1.4127 1.0957 1.4139 1.0958 1.4139 1.0958 1.4141 1.0956 1.4141 1.0956 1.414 1.0955 1.414 1.0955 1.0958 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 5 4 4 6 1 1 3 1 1 6 3 3 5 3 3 10 4 4 12 5 5 14 7 7 17 7 7 18 8 8 19 8 8 20 9 9 21 9 9 22 10 10 23 11 11 23 12 12 24 13 13 24 14 14 25 15 15 25 17 17 18 19 19 20 21 21 22 1 1 1 3 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 26 26 6 7 7 3 8 8 6 9 9 5 16 16 10 11 11 12 13 13 14 15 15 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 23 34 34 24 35 35 24 36 36 25 37 37 25 38 38 18 39 39 20 40 40 22 41 41 111.3104 124.3423 124.3473 106.8065 126.9037 126.2898 107.3128 121.1801 131.5071 106.2222 122.3878 131.39 108.3482 126.3712 125.2806 120.6358 120.6356 118.7219 120.5779 120.5767 118.8438 120.4908 120.4905 119.0186 120.6763 119.2493 120.0731 120.6761 119.2499 120.0727 120.601 119.2591 120.1375 120.6007 119.258 120.1389 120.4757 119.3433 120.1757 120.4755 119.3429 120.1763 120.1508 119.8057 120.0431 120.1511 119.8056 120.0429 120.1018 119.8416 120.0559 120.1022 119.8413 120.0559 120.1214 119.8027 120.0745 120.1218 119.8025 120.0743 119.6231 120.1883 120.188 119.7501 120.1245 120.1247 119.7862 120.106 120.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 2 16 6 17 -1 179.6621 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 5 5 26 26 4 4 26 26 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 1 1 9 9 1 1 6 6 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 3 8 3 8 6 9 6 9 1 8 1 8 5 16 5 16 10 11 10 11 12 13 12 13 3 16 3 16 14 15 14 15 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 21 31 21 31 22 32 22 32 23 33 23 33 23 34 23 34 24 35 24 35 24 36 24 36 25 37 25 37 25 38 25 38 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19 40 22 41 22 41 21 41 21 -0.0001 -179.9973 179.9969 -0.0003 -0.0005 179.9981 -179.9975 0.0011 0.0006 179.9974 179.9972 -0.006 -0.0009 179.9994 -179.9975 0.0028 -90.2598 90.6956 89.7361 -89.3085 -89.6654 89.8669 90.3382 -90.1295 0.0008 -179.9995 -179.9975 0.0021 -89.971 90.1754 90.0272 -89.8264 -179.3389 0.2592 -0.2762 179.3218 179.337 -0.2572 0.2744 -179.3198 179.3612 -1.2038 -0.1791 179.2559 -179.363 1.2034 0.1773 -179.2563 179.8901 -0.947 -0.2542 178.9087 -179.8912 0.9437 0.2531 -178.912 0.1016 179.8691 -179.4932 0.2744 -0.0979 -179.8673 179.493 -0.2764 0.0067 179.7211 -179.4234 0.291 -0.0031 -179.7202 179.4255 -0.2916 0.0345 179.6057 -179.1214 0.4498 -0.0324 -179.606 179.1258 -0.4479 0.0798 179.8017 -179.6872 0.0347 -0.0816 -179.8035 179.6872 -0.0346 0.1699 179.8554 -179.5439 0.1416 -0.1717 -179.8572 179.5447 -0.1407 0.1894 179.7172 -179.3806 0.1472 -0.1904 -179.7182 179.382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:23,25,24,17,18,21,22,19,20,10,11,14,15,12,13,16,7,9,8,6,3,5,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:41NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s5;s7;s7;s8;s8;s9;s9;s2s6;s10;s11;s12;s13;s14;s15;s17s18;s19s20;s21s22;s1;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773500 0.000000 2.270330 3.609075 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2.180735 2.180737 10.660664 10.662780 7.676851 1.095724 11.222076 6.103661 6.958772 6.973742 4.348955 4.348968 9.171509 9.175820 7.890019 7.903274 2.512755 2.512756 11.288902 11.292443 8.327835 0.000000 6.279286 6.802246 7.715571 7.601333 5.424969 6.447669 9.068279 8.779646 3.938133 9.813612 9.810347 9.459115 9.461292 3.442443 3.442445 6.509091 11.130070 11.127175 10.668085 10.670033 2.180413 2.180413 11.736425 11.226942 1.095660 6.139644 9.477860 9.471855 9.185949 9.189909 4.348794 4.348798 11.780643 11.775782 11.293011 11.296275 2.512587 2.512584 12.783334 12.216535 0.000000 0.3018188 0.1474834 0.1109131 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= 270 270 270 271 271 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14157 LenP2D= 44516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.94D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 271 271 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -993.858931506042 -993.936279386778 -0.077347880735 -994.047149335783 -0.110869949005 -993.691025010330 0.356124325452 -994.155236465270 -0.464211454940 -994.180422114569 -0.025185649299 -994.183504184652 -0.003082070083 -994.183747774737 -0.000243590085 -994.183763796905 -0.000016022168 -994.183769983447 -0.000006186541 -994.183565146864 0.000204836583 -994.183576670625 -0.000011523761 -994.183573606003 0.000003064622 -994.183577036388 -0.000003430384 -994.183577144979 -0.000000108591 -994.183577148497 -0.000000003519 -994.183577148674 -0.000000000177 -994.183577148794 -0.000000000120 -994.183577148819 -0.000000000025 -994.183577149 19 9.900695385384e+02 -6.090592077672e+03 2.215782333130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.68405832e-01 2.43797130e+00 -3.03958039e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007485765 -0.028280703 0.000003603 0.028547256 -0.083207972 0.000008419 0.002346656 0.010793564 0.000000635 0.008731502 -0.002902378 0.000004152 -0.003270563 0.005670783 0.000002063 0.002634315 0.007646182 -0.000007273 0.002885792 0.004782323 0.000000138 0.005532417 -0.004989016 -0.000002544 -0.007700103 -0.000385836 0.000001421 0.000345812 0.000062127 0.004276292 0.000352925 0.000048851 -0.004278459 0.000399179 -0.000010526 0.005492071 0.000394692 -0.000018043 -0.005492108 -0.000676448 0.000230628 -0.006309218 -0.000677982 0.000222511 0.006310496 -0.023561949 0.074763130 -0.000008887 -0.004023050 -0.003220799 0.009204058 -0.004009042 -0.003234076 -0.009206128 -0.004163478 0.003655895 0.009807518 -0.004170815 0.003646251 -0.009807435 0.005666297 0.000551300 -0.009698656 0.005669383 0.000544940 0.009697523 -0.007919075 -0.006011604 0.000002848 -0.007999088 0.006859210 -0.000002283 0.010727179 0.001104987 0.000001994 0.004489779 0.012308879 -0.000001740 0.002456848 0.001786946 0.003822148 0.002460423 0.001780505 -0.003820832 0.002099721 -0.001797792 0.003258700 0.002098058 -0.001800543 -0.003257048 -0.002558333 -0.000364741 -0.002897246 -0.002557239 -0.000365354 0.002895318 -0.002162160 -0.001610983 0.004251477 -0.002157810 -0.001617327 -0.004250626 -0.001939008 0.001533360 0.003842047 -0.001940598 0.001530009 -0.003841824 0.002307175 0.000142539 -0.003635934 0.002306471 0.000140865 0.003635594 -0.004228041 -0.003259651 -0.000000007 -0.003630954 0.002960193 -0.000000137 0.004379624 0.000311365 -0.000000130 0.083207972 0.011728268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.193925155013 -994.193950646920 -0.000025491908 -994.193950984561 -0.000000337641 -994.193951034343 -0.000000049782 -994.193951150829 -0.000000116487 -994.193951151678 -0.000000000849 -994.193951151937 -0.000000000259 -994.193951152000 -0.000000000063 -994.193951151973 0.000000000028 -994.193951152 9 9.889205827132e+02 -6.041075852068e+03 2.191674439924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -14.061795 -13.994932 -9.955083 -9.946135 -9.933186 -9.932411 -9.931785 -9.931363 -9.918887 -9.918870 -9.918850 -9.918685 -9.918655 -9.918252 -9.917918 -9.917872 -9.917321 -9.917269 -9.917190 -9.916569 -9.903691 -9.903297 -9.903184 -9.902821 -9.902809 -0.918156 -0.815915 -0.792312 -0.787041 -0.776747 -0.737231 -0.725849 -0.695882 -0.685950 -0.685651 -0.677596 -0.670672 -0.647667 -0.593189 -0.575292 -0.568514 -0.557035 -0.556426 -0.541566 -0.538540 -0.509761 -0.498377 -0.473529 -0.456390 -0.449770 -0.442220 -0.422356 -0.420489 -0.414338 -0.413051 -0.406093 -0.400332 -0.387829 -0.384572 -0.384055 -0.383581 -0.370432 -0.369850 -0.367794 -0.335631 -0.333064 -0.323327 -0.316445 -0.315276 -0.315068 -0.312502 -0.305292 -0.303409 -0.299250 -0.283988 -0.276415 -0.240354 -0.238424 -0.237519 -0.235732 -0.222800 -0.222094 -0.219945 -0.200098 -0.057911 -0.052087 -0.050970 -0.049074 -0.040231 -0.036191 -0.031549 -0.006061 -0.000328 0.054202 0.076908 0.083241 0.083919 0.087833 0.096138 0.096623 0.099591 0.108312 0.121160 0.122212 0.127646 0.131347 0.134142 0.135609 0.137196 0.139720 0.146867 0.149334 0.161347 0.168301 0.168508 0.171098 0.194371 0.197645 0.202375 0.205664 0.206043 0.208355 0.217306 0.221979 0.222060 0.237397 0.240787 0.244615 0.255017 0.257821 0.258467 0.269255 0.275472 0.278412 0.283998 0.287228 0.288908 0.292662 0.295799 0.305494 0.316757 0.319706 0.326363 0.328635 0.336033 0.341727 0.346376 0.348411 0.351273 0.353128 0.353185 0.356666 0.363714 0.364320 0.366862 0.370319 0.374701 0.379259 0.392369 0.392997 0.399483 0.400702 0.405363 0.406410 0.410374 0.410872 0.418428 0.422210 0.427224 0.431870 0.438243 0.446628 0.447058 0.453819 0.460416 0.460557 0.461553 0.473009 0.479237 0.482081 0.491823 0.497906 0.507070 0.513599 0.521586 0.532682 0.548358 0.551063 0.563036 0.589668 0.595087 0.596508 0.606927 0.610194 0.610317 0.620356 0.622299 0.632809 0.645248 0.647189 0.653320 0.673068 0.678088 0.680622 0.685350 0.693031 0.705076 0.708652 0.725966 0.755868 0.761294 0.779065 0.792819 0.822750 0.861953 0.870153 0.880031 0.887271 0.902428 0.904031 0.904724 0.919642 0.925570 0.934858 0.941313 0.942469 0.955804 0.980024 1.022763 1.036727 1.047283 1.049335 1.052595 1.077454 1.089350 1.102621 1.115789 1.141003 1.144451 1.150605 1.169806 1.170099 1.188402 1.201582 1.207460 1.228351 1.241066 1.262903 1.274178 1.295394 1.316778 1.356222 1.404120 1.433108 1.482703 1.486511 1.525452 22.250809 22.379521 22.420910 22.470709 22.526705 22.540598 22.542383 22.560345 22.570452 22.591115 22.607521 22.636110 22.658519 22.661096 22.668521 22.672724 22.685854 22.690639 22.712038 22.763013 22.768031 22.780592 22.791947 31.474901 31.518014 22.044457 22.048099 15.953951 15.954085 15.954175 15.947155 15.954059 15.953906 15.956007 15.953949 15.955276 15.953530 15.955111 15.956014 15.956015 15.955961 15.955840 15.956119 15.953089 15.953971 15.955875 15.954579 15.956267 15.954939 15.954892 1.820444 2.209501 1.496595 1.502263 1.513175 1.686500 1.609414 1.626238 1.609462 1.610539 1.647451 1.608448 1.722682 1.618837 1.557184 1.500361 1.446207 1.454418 1.452080 1.566819 1.472130 1.193517 1.070801 1.137609 1.280096 1.671893 1.277652 1.443662 1.361990 1.351394 1.401943 1.355107 1.304742 1.191291 1.187029 1.374606 1.235661 1.345876 1.279064 0.992542 1.005869 1.308497 1.470758 1.127304 1.338103 1.342196 1.371658 1.466286 1.349233 1.980670 1.498286 1.190874 1.134125 1.137036 1.219684 1.364493 1.281473 1.211099 1.428105 1.461136 1.388705 1.470797 1.373639 1.692988 1.457492 1.479910 1.822770 1.847942 1.333797 1.512699 1.652939 1.214706 1.305015 1.857539 1.094642 1.598628 1.039484 1.129255 1.116971 1.172613 1.151707 1.140193 1.180478 1.285923 1.218989 1.205414 1.331848 1.346857 1.445585 1.315866 1.416634 1.593032 0.819040 1.447986 0.834683 1.733575 1.628562 1.019465 0.869103 1.181183 1.220711 1.644788 1.108007 1.716220 1.169444 1.388031 1.243347 1.549188 1.249316 1.544170 1.228524 1.716948 1.621430 1.308069 1.556939 2.111390 1.255624 1.553547 1.329104 1.449637 1.441950 1.631452 2.064013 1.946427 1.587962 1.771864 1.820287 1.816174 1.901289 1.347633 1.667779 1.612383 1.492825 1.624328 1.584410 1.646754 2.105694 1.687540 1.589462 2.129504 2.025732 1.693590 2.240184 2.397411 1.872461 1.838404 1.644711 1.707349 1.954381 2.206978 1.880028 2.076390 1.915180 2.402483 2.515232 1.924191 1.851355 1.936582 2.284164 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15920 0.83105 0.83477 0.73381 0.98755 1.00306 1.11681 0.09940 0.17825 0.46439 1.16042 0.82964 0.94876 0.77729 0.83136 1.03249 0.84414 0.21293 0.17251 0.24087 1.17428 0.81381 0.74145 0.49135 0.89141 0.89654 0.83065 -0.12575 -0.05298 0.27047 1.17428 0.81395 0.74682 0.40065 0.81101 0.91807 0.86731 -0.08047 0.01588 0.25864 1.17428 0.81392 0.75009 0.39294 0.90151 0.84107 0.84732 -0.12623 0.06446 0.23061 1.17421 0.81400 0.74074 0.41557 0.90030 0.87340 0.88359 -0.14050 -0.00855 0.25462 1.17434 0.81381 0.74828 0.50625 0.85318 0.82604 0.92320 -0.01046 0.08791 -0.23053 1.17432 0.81386 0.74955 0.45903 0.85350 0.83175 0.92295 0.00231 0.10890 -0.21357 1.17432 0.81389 0.74892 0.45545 0.89061 0.79512 0.92406 -0.12228 0.23224 -0.18840 1.17441 0.81394 0.75279 0.56480 0.86018 0.81739 0.92760 0.13079 0.17987 0.17722 1.17441 0.81394 0.75278 0.56486 0.86028 0.81730 0.92762 0.13118 0.17952 0.17732 1.17442 0.81395 0.75421 0.56072 0.84537 0.82797 0.92970 0.14714 0.15332 0.17676 1.17442 0.81395 0.75422 0.56071 0.84533 0.82797 0.92972 0.14680 0.15348 0.17677 1.17442 0.81397 0.75443 0.55840 0.92080 0.75204 0.92955 0.06619 0.23741 0.17162 1.17442 0.81397 0.75444 0.55842 0.92079 0.75202 0.92956 0.06612 0.23733 0.17172 1.17457 0.81351 0.78297 0.31711 0.80699 0.93644 0.78925 0.24413 0.16519 0.20836 1.17442 0.81414 0.75527 0.52085 0.85745 0.81470 0.93191 0.10621 0.16012 0.09057 1.17442 0.81414 0.75527 0.52086 0.85738 0.81476 0.93191 0.10548 0.16076 0.09062 1.17442 0.81414 0.75545 0.52273 0.84431 0.82637 0.93358 0.12197 0.14096 0.09115 1.17442 0.81414 0.75545 0.52273 0.84435 0.82633 0.93358 0.12225 0.14068 0.09112 1.17442 0.81415 0.75615 0.51938 0.91606 0.75337 0.93431 0.01912 0.23854 0.09191 1.17442 0.81415 0.75616 0.51938 0.91608 0.75335 0.93431 0.01919 0.23847 0.09191 1.17442 0.81416 0.75537 0.53497 0.86884 0.82184 0.91027 0.18278 0.20769 -0.02766 1.17443 0.81416 0.75648 0.53569 0.85449 0.83390 0.91066 0.18886 0.19804 -0.03010 1.17443 0.81416 0.75694 0.53420 0.93929 0.74867 0.91058 0.14570 0.23943 -0.02994 0.48951 0.18260 0.51535 0.25117 0.51535 0.25102 0.51478 0.24296 0.51477 0.24301 0.51458 0.23892 0.51457 0.23893 0.51624 0.25817 0.51624 0.25816 0.51573 0.25362 0.51572 0.25362 0.51549 0.25316 0.51549 0.25315 0.51605 0.25581 0.51555 0.25146 0.51543 0.25127 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 37 38 39 40 41 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.408288 -0.050428 0.068771 0.073855 0.110038 0.092622 0.307987 0.297380 0.276068 -0.398986 -0.399195 -0.383541 -0.383357 -0.378821 -0.378780 -0.238521 -0.225640 -0.225597 -0.225067 -0.225029 -0.217422 -0.217403 -0.242701 -0.236610 -0.233470 0.327897 0.233482 0.233631 0.242261 0.242227 0.246506 0.246506 0.225588 0.225596 0.230650 0.230654 0.231351 0.231358 0.228143 0.232988 0.233297 0.00000 -3.66002216e-01 2.51692316e+00 3.46909018e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9303 6.3974 0.0001 6.4647 -124.1780 -155.8360 -127.7459 11.0065 -0.0033 0.0200 11.7419 -19.9160 8.1741 11.0065 -0.0033 0.0200 85.8214 78.2006 -0.0903 -97.3811 33.8539 0.0538 -0.5428 1.6318 -0.1124 -0.1136 -7704.4053 -4216.0407 -820.8390 125.1356 0.0777 49.6176 0.3696 0.1199 -0.2942 -1936.2809 -1392.0528 -748.7116 -0.7447 0.1642 -0.7418 0 -994.1939512 4.108E-9 1.209E-5 8.7298423,-14.8070865,6.0772442,8.1830737,-0.0024712,0.0149015 C01 [X(C23H16N2)] -0.3660022 2.5169232 0.0000347 @ 0.000001303 0.000029993 -0.000000097 -0.000004697 0.000000766 -0.000003295 0.000036911 0.000020238 -0.000013459 -0.000019348 -0.000027011 0.000024302 0.000019719 -0.000050771 -0.000001652 -0.000072574 -0.000000856 -0.000012425 0.000000948 -0.000004620 0.000000946 0.000010353 0.000013511 -0.000002595 -0.000011795 0.000020323 0.000002554 -0.000021113 0.000007020 -0.000005049 0.000000078 -0.000019427 0.000004561 -0.000002579 0.000008376 -0.000003669 -0.000011749 -0.000003171 0.000001598 0.000009150 0.000009086 0.000001931 0.000010510 -0.000008524 -0.000001698 0.000036730 -0.000012600 0.000006658 0.000007875 0.000002416 0.000001296 0.000009775 0.000002323 -0.000001536 0.000006779 -0.000000328 0.000000596 0.000005797 -0.000001345 0.000000614 -0.000007028 0.000004034 -0.000000344 -0.000007421 0.000002913 -0.000000501 0.000001399 0.000002436 0.000000783 0.000000649 -0.000003900 -0.000000399 -0.000001747 -0.000000720 0.000000295 0.000001723 0.000014237 -0.000000420 0.000002637 0.000000560 0.000007690 0.000002105 -0.000000474 -0.000006994 0.000000810 -0.000000802 0.000006347 0.000001464 -0.000001214 -0.000004918 -0.000001752 -0.000001013 -0.000005896 -0.000002001 0.000000130 0.000005027 0.000001280 0.000000326 0.000005327 0.000001170 0.000000219 -0.000005507 -0.000000499 -0.000001392 0.000004601 -0.000000203 -0.000001531 -0.000004543 -0.000001000 0.000000202 -0.000004359 -0.000001137 0.000000326 0.000004344 -0.000002269 -0.000002511 -0.000000189 -0.000003045 0.000001410 0.000000021 0.000002792 0.000001366 0.000000052 304.25949999999983 AuxInfo=1/0/N:23,25,24,17,18,21,22,19,20,10,11,14,15,12,13,16,7,9,8,6,3,5,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:41NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s5;s7;s7;s8;s8;s9;s9;s2s6;s10;s11;s12;s13;s14;s15;s17s18;s19s20;s21s22;s1;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000280126 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C23H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.25949999999983 0 1 AuxInfo=1/0/N:23,25,24,17,18,21,22,19,20,10,11,14,15,12,13,16,7,9,8,6,3,5,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:41NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s5;s7;s7;s8;s8;s9;s9;s2s6;s10;s11;s12;s13;s14;s15;s17s18;s19s20;s21s22;s1;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26616.inp" -scrdir="/scratch/" chk=000280126-Freq.chk nprocshared=4 mem=3GB #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 000280126 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000075 0.000012 0.013312 0.003917 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.093099e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1866.2868746852 282 664 282 84 84 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 41 41 41 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 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:23,25,24,17,18,21,22,19,20,10,11,14,15,12,13,16,7,9,8,6,3,5,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:41NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s5;s7;s7;s8;s8;s9;s9;s2s6;s10;s11;s12;s13;s14;s15;s17s18;s19s20;s21s22;s1;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803973 0.000000 2.260698 3.675524 0.000000 1.404837 4.856877 1.401818 0.000000 1.388988 3.629503 2.327208 2.306759 0.000000 2.241618 2.622198 1.456426 2.294976 1.413671 0.000000 3.712587 3.993601 1.489995 2.587197 3.769966 2.628700 0.000000 2.520149 6.270755 2.634913 1.487755 3.710863 3.765858 3.283383 0.000000 2.520396 4.048064 3.793606 3.720744 1.486835 2.643598 5.196079 5.026762 0.000000 4.592624 4.492640 2.527817 3.477554 4.643957 3.509066 1.419322 3.970452 6.016176 0.000000 4.593968 4.485155 2.527813 3.480543 4.642533 3.506012 1.419321 3.976404 6.013917 2.442353 0.000000 3.398629 7.076547 3.530720 2.525728 4.577185 4.648432 3.986492 1.420017 5.820430 4.206929 4.871354 0.000000 3.400131 7.075437 3.529375 2.525710 4.578036 4.647954 3.983749 1.420015 5.821885 4.862331 4.210778 2.445087 0.000000 3.403236 4.586533 4.672153 4.589167 2.523811 3.534925 6.023667 5.824518 1.419999 7.025747 6.584084 6.798354 6.344701 0.000000 3.404733 4.583072 4.671726 4.590041 2.523804 3.533631 6.022780 5.826059 1.419995 6.585586 7.022318 6.344823 6.801605 2.447255 0.000000 3.622565 1.197376 2.571485 3.677274 2.520992 1.424834 3.183710 5.113486 3.220050 3.861358 3.855334 5.948582 5.947682 3.924812 3.922106 0.000000 5.956367 5.342227 3.826306 4.770077 6.002604 4.792356 2.460858 5.061743 7.365528 1.412629 2.822259 5.213655 5.754931 8.316344 7.947274 4.932082 0.000000 5.957406 5.335900 3.826300 4.772263 6.001494 4.790106 2.460853 5.066433 7.363671 2.822252 1.412627 5.763578 5.215685 7.946439 8.313031 4.927340 2.444203 0.000000 4.670647 8.438220 4.833336 3.823765 5.923487 6.018724 5.097169 2.460657 7.128085 5.235484 5.785320 1.412762 2.824381 8.031445 7.651810 7.317435 6.014058 6.498727 0.000000 4.671748 8.437280 4.832342 3.823750 5.924149 6.018350 5.095001 2.460650 7.129282 5.775532 5.240941 2.824372 1.412762 7.651089 8.034811 7.316696 6.489089 6.017877 2.446214 0.000000 4.680809 5.498849 6.040708 5.940110 3.821121 4.834547 7.387167 7.139397 2.459040 8.330500 7.960834 8.038524 7.659373 1.412687 2.825416 5.035838 9.623601 9.305189 9.249602 8.921927 0.000000 4.681899 5.495946 6.040373 5.940785 3.821112 4.833593 7.386438 7.140658 2.459032 7.962898 8.326810 7.658908 8.041820 2.825408 1.412686 5.033715 9.306608 9.620042 8.922058 9.253007 2.446523 0.000000 6.537492 5.721207 4.336838 5.304939 6.581864 5.323021 2.846898 5.533211 7.958808 2.449663 2.449666 5.914749 5.910942 8.725603 8.724213 5.390739 1.413853 1.413854 6.604353 6.600910 10.064939 10.063727 0.000000 5.194391 9.045678 5.370574 4.332570 6.496124 6.601291 5.572896 2.844860 7.702353 5.940079 5.948299 2.449395 2.449400 8.408772 8.410999 7.916792 6.609104 6.616528 1.414107 1.414106 9.648398 9.650346 6.925365 0.000000 5.206249 5.904655 6.622723 6.514318 4.329314 5.370567 7.984992 7.716191 2.842480 8.745202 8.742129 8.418799 8.420847 2.449502 2.449506 5.510591 10.070129 10.067445 9.651092 9.652895 1.414027 1.414027 10.674595 10.214773 0.000000 1.020008 5.723793 3.240720 2.151914 2.137387 3.225647 4.651003 2.784023 2.791681 5.490001 5.492126 3.510909 3.513499 3.527228 3.529844 4.564717 6.846341 6.848051 4.622929 4.624912 4.650443 4.652433 7.437618 5.091796 5.123310 0.000000 4.448977 4.602751 2.733591 3.500035 4.496853 3.528184 2.176189 4.031154 5.783011 1.095990 3.434711 4.002238 5.157777 6.946091 6.133449 3.938480 2.179073 3.918214 5.101627 6.051115 8.182049 7.504667 3.442780 6.030747 8.428301 5.285316 0.000000 4.451456 4.589745 2.733592 3.505327 4.494246 3.522785 2.176190 4.041589 5.778839 3.434710 1.095985 5.170376 4.012714 6.129494 6.940896 3.927968 3.918216 2.179064 6.065554 5.114187 7.499878 8.176199 3.442776 6.045154 8.422637 5.289255 4.338457 0.000000 3.445185 6.790414 3.535131 2.731981 4.444751 4.494448 4.026202 2.176893 5.622625 3.979361 5.146435 1.095956 3.437024 6.764299 5.929024 5.708311 5.057104 6.019388 2.179855 3.920286 7.946185 7.248631 5.984779 3.443093 8.159222 3.624560 3.500331 5.583141 0.000000 3.447792 6.788344 3.532729 2.731931 4.446284 4.493549 4.021366 2.176875 5.625275 5.136738 3.979508 3.437013 1.095952 5.930601 6.768476 5.706628 6.009385 5.055226 3.920291 2.179868 7.250982 7.950714 5.978095 3.443103 8.162952 3.628991 5.571405 3.507292 4.340122 0.000000 3.447805 4.652202 4.516385 4.454158 2.730974 3.538736 5.780915 5.624602 2.177616 6.936568 6.122315 6.762567 5.927397 1.095743 3.438909 3.968669 8.158801 7.478274 7.938330 7.239756 2.180022 3.921063 8.399210 8.148566 3.443170 3.635783 7.023429 5.517274 6.888297 5.351265 0.000000 3.450401 4.646187 4.515601 4.455739 2.730955 3.536452 5.779282 5.627407 2.177606 6.122656 6.932652 5.929300 6.766849 3.438904 1.095740 3.963948 7.477774 8.154734 7.242480 7.943060 3.921068 2.180025 8.396661 8.152611 3.443174 3.640247 5.520086 7.018244 5.351462 6.892968 4.341774 0.000000 6.731513 6.003656 4.702311 5.581637 6.774511 5.600064 3.450483 5.806520 8.092932 2.176061 3.918066 5.727960 6.587393 9.132580 8.528967 5.678052 1.095823 3.438729 6.443489 7.218534 10.400464 9.874814 2.179715 7.156645 10.737595 7.590258 2.506530 5.014010 5.431095 6.948679 9.060375 7.948394 0.000000 6.733150 5.993645 4.702305 5.584963 6.772765 5.596643 3.450479 5.813792 8.089930 3.918062 2.176059 6.598843 5.733529 8.526790 9.127962 5.670730 3.438729 1.095825 7.232110 6.451877 9.871747 10.395268 2.179716 7.168835 10.733122 7.593004 5.014011 2.506519 6.960723 5.432268 7.947726 9.055190 4.346622 0.000000 5.484414 9.144980 5.643431 4.700460 6.696505 6.793612 5.843313 3.450624 7.851942 5.753317 6.619137 2.176382 3.919962 8.843094 8.221783 8.051895 6.447108 7.230906 1.095598 3.440155 10.014111 9.470118 7.154992 2.179895 10.298719 5.401240 5.480355 7.004529 2.508196 5.015852 8.838757 7.701469 6.707833 8.003767 0.000000 5.486077 9.143442 5.641923 4.700439 6.697544 6.793024 5.839960 3.450616 7.853871 6.608214 5.757244 3.919953 2.176378 8.221904 8.847300 8.050704 7.219451 6.449050 3.440156 1.095598 9.471041 10.018611 7.149354 2.179894 10.301716 5.404251 6.989508 5.491975 5.015847 2.508213 7.699386 8.844151 7.988288 6.714645 4.347263 0.000000 5.495815 6.166845 6.814078 6.713981 4.697885 5.643346 8.117805 7.865550 3.449085 9.149710 8.546760 8.852548 8.232333 2.175799 3.920869 5.784411 10.403966 9.877453 10.017118 9.473213 1.095482 3.440347 10.736130 10.299279 2.179926 5.430753 9.086039 7.975110 8.848514 7.712785 2.507951 5.016481 11.229846 10.349862 10.829598 9.921735 0.000000 5.497462 6.162261 6.813553 6.715042 4.697875 5.641899 8.116630 7.867579 3.449077 8.548348 9.145459 8.232782 8.856727 3.920861 2.175795 5.781138 9.878238 10.399638 9.474495 10.021685 3.440347 1.095482 10.734117 10.302514 2.179925 5.433774 7.979629 9.079749 7.711152 8.853734 5.016476 2.507954 10.352360 11.223797 9.921976 10.835323 4.347355 0.000000 7.629412 6.595073 5.432656 6.381567 7.670859 6.394997 3.942730 6.525698 9.035759 3.443234 3.443234 6.831527 6.827580 9.787085 9.785577 6.375924 2.181282 2.181280 7.399285 7.395605 11.117510 11.116174 1.095834 7.669026 11.729056 8.521220 4.348876 4.348866 6.906426 6.899492 9.441954 9.439195 2.513512 2.513506 7.880520 7.874391 11.771686 11.769452 0.000000 6.265079 10.124439 6.449119 5.428293 7.581014 7.695114 6.570617 3.940581 8.761938 6.863356 6.871885 3.442591 3.442595 9.444821 9.447200 9.003183 7.411623 7.419560 2.180735 2.180736 10.660664 10.662779 7.676850 1.095723 11.222076 6.103661 6.958772 6.973741 4.348955 4.348968 9.171509 9.175820 7.890018 7.903273 2.512755 2.512755 11.288901 11.292442 8.327834 0.000000 6.279286 6.802245 7.715571 7.601333 5.424968 6.447668 9.068279 8.779645 3.938133 9.813611 9.810347 9.459114 9.461292 3.442443 3.442445 6.509091 11.130070 11.127175 10.668084 10.670033 2.180413 2.180412 11.736425 11.226942 1.095660 6.139644 9.477860 9.471854 9.185949 9.189909 4.348794 4.348797 11.780643 11.775783 11.293010 11.296276 2.512587 2.512584 12.783334 12.216534 0.000000 C23H16N2 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 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:23,25,24,17,18,21,22,19,20,10,11,14,15,12,13,16,7,9,8,6,3,5,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:41NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s5;s7;s7;s8;s8;s9;s9;s2s6;s10;s11;s12;s13;s14;s15;s17s18;s19s20;s21s22;s1;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3018188 0.1474834 0.1109131 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= 16653 NPrTT= 86478 LenC2= 14157 LenP2D= 44516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.94D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 271 271 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -993.894939660487 -993.952022198044 -0.057082537557 -994.026950118563 -0.074927920519 -993.800805806676 0.226144311887 -994.176029333474 -0.375223526798 -994.190657677838 -0.014628344364 -994.193799974997 -0.003142297159 -994.194081710997 -0.000281736000 -994.194096797248 -0.000015086252 -994.193938782323 0.000158014926 -994.193942325846 -0.000003543524 -994.193937736772 0.000004589075 -994.193947988774 -0.000010252002 -994.193949015259 -0.000001026485 -994.193949044150 -0.000000028891 -994.193949045116 -0.000000000966 -994.193949045121 -0.000000000005 -994.193949045170 -0.000000000049 -994.193949045 18 9.889205984514e+02 -6.041075897320e+03 2.191674475138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.99D+02 8.71D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.39D+02 5.35D+00. 123 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.83D+00 1.11D-01. 123 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.32D-03 2.75D-03. 104 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.89D-07 5.09D-05. 21 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.45D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 6.00D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 620 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.358 4.751 227.864 -0.027 -0.085 215.205 502.136 13.438 417.070 -0.088 -0.280 477.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6987.200S 2018-03-21T20:55:41.000+01:00 -14.06179 -13.99493 -9.95508 -9.94613 -9.93319 -9.93241 -9.93178 -9.93136 -9.91889 -9.91887 -9.91885 -9.91869 -9.91866 -9.91825 -9.91792 -9.91787 -9.91732 -9.91727 -9.91719 -9.91657 -9.90369 -9.90330 -9.90318 -9.90282 -9.90281 -0.91815 -0.81591 -0.79231 -0.78704 -0.77675 -0.73723 -0.72585 -0.69588 -0.68595 -0.68565 -0.67760 -0.67067 -0.64767 -0.59319 -0.57529 -0.56851 -0.55703 -0.55643 -0.54157 -0.53854 -0.50976 -0.49838 -0.47353 -0.45639 -0.44977 -0.44222 -0.42236 -0.42049 -0.41434 -0.41305 -0.40609 -0.40033 -0.38783 -0.38457 -0.38406 -0.38358 -0.37043 -0.36985 -0.36779 -0.33563 -0.33306 -0.32333 -0.31645 -0.31527 -0.31507 -0.31250 -0.30529 -0.30341 -0.29925 -0.28399 -0.27641 -0.24035 -0.23842 -0.23752 -0.23573 -0.22280 -0.22209 -0.21995 -0.20010 -0.05791 -0.05208 -0.05097 -0.04908 -0.04023 -0.03619 -0.03155 -0.00606 -0.00033 0.05420 0.07691 0.08324 0.08392 0.08783 0.09614 0.09663 0.09959 0.10831 0.12116 0.12221 0.12765 0.13135 0.13414 0.13561 0.13720 0.13972 0.14687 0.14933 0.16135 0.16830 0.16851 0.17110 0.19437 0.19765 0.20237 0.20566 0.20604 0.20835 0.21731 0.22198 0.22206 0.23740 0.24079 0.24462 0.25501 0.25782 0.25847 0.26926 0.27548 0.27841 0.28399 0.28723 0.28892 0.29266 0.29580 0.30551 0.31676 0.31970 0.32636 0.32863 0.33604 0.34173 0.34638 0.34841 0.35127 0.35313 0.35318 0.35667 0.36372 0.36432 0.36687 0.37032 0.37470 0.37926 0.39237 0.39300 0.39949 0.40070 0.40536 0.40641 0.41037 0.41087 0.41842 0.42221 0.42722 0.43187 0.43824 0.44663 0.44706 0.45382 0.46041 0.46056 0.46155 0.47301 0.47924 0.48208 0.49183 0.49791 0.50707 0.51360 0.52159 0.53268 0.54836 0.55106 0.56304 0.58967 0.59509 0.59651 0.60693 0.61019 0.61032 0.62036 0.62230 0.63281 0.64525 0.64719 0.65332 0.67307 0.67809 0.68062 0.68535 0.69304 0.70507 0.70865 0.72597 0.75587 0.76129 0.77907 0.79282 0.82275 0.86195 0.87016 0.88003 0.88727 0.90243 0.90403 0.90472 0.91964 0.92557 0.93486 0.94131 0.94247 0.95580 0.98002 1.02276 1.03673 1.04729 1.04934 1.05259 1.07746 1.08935 1.10262 1.11579 1.14100 1.14445 1.15060 1.16981 1.17010 1.18839 1.20159 1.20746 1.22835 1.24107 1.26291 1.27419 1.29540 1.31678 1.35622 1.40412 1.43311 1.48270 1.48651 1.52545 22.25081 22.37952 22.42091 22.47071 22.52671 22.54060 22.54238 22.56035 22.57045 22.59112 22.60752 22.63611 22.65852 22.66110 22.66852 22.67272 22.68586 22.69064 22.71204 22.76301 22.76803 22.78059 22.79195 31.47490 31.51802 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 37 38 39 40 41 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.408284 -0.050432 0.068744 0.073900 0.109998 0.092635 0.308028 0.297348 0.276056 -0.399007 -0.399217 -0.383527 -0.383343 -0.378804 -0.378765 -0.238518 -0.225643 -0.225599 -0.225066 -0.225027 -0.217423 -0.217403 -0.242706 -0.236603 -0.233471 0.327895 0.233488 0.233638 0.242251 0.242217 0.246506 0.246506 0.225590 0.225597 0.230649 0.230652 0.231352 0.231359 0.228145 0.232985 0.233299 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 23 24 25 N N C C C C C C C C C C C C C C C C C C C C C C C -0.080389 -0.050432 0.068744 0.073900 0.109998 0.092635 0.308028 0.297348 0.276056 -0.165519 -0.165579 -0.141276 -0.141126 -0.132299 -0.132259 -0.238518 -0.000053 -0.000002 0.005583 0.005626 0.013929 0.013956 -0.014561 -0.003619 -0.000171 0.00000 3.39543306e-01 2.52060474e+00 7.56729115e-04 3.11358013e+02 4.75061122e+00 2.27863576e+02 -2.65981483e-02 -8.52708580e-02 2.15204514e+02 -54.0986 -43.3242 -38.8214 -5.7268 -2.7046 -0.0004 -0.0003 0.0006 0.5920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -54.0906 -43.2934 -38.7792 33.3898 40.0540 45.9624 47.4847 80.5940 102.6124 140.1380 145.1413 220.7414 221.4013 228.8842 292.0188 310.5499 329.9437 358.2694 399.2072 400.2264 401.8316 402.4649 484.0911 495.9618 503.3173 524.9274 534.2498 597.8237 609.6576 612.9313 618.3372 644.4712 646.4303 662.7615 687.4578 702.7502 704.1091 704.8358 705.2819 737.8876 739.8613 768.0146 775.9190 800.0202 849.3054 855.9774 856.9540 922.0113 929.1137 931.6554 953.4638 973.0441 980.0275 980.4094 987.4365 988.9282 989.4388 994.5421 995.2351 999.9023 1000.8126 1023.9791 1029.9712 1037.2931 1076.4468 1076.9966 1077.4810 1097.3766 1164.7882 1172.0057 1173.5680 1174.0778 1185.6036 1187.1516 1188.0957 1237.8897 1277.4749 1305.9328 1309.5910 1309.8728 1311.3156 1368.3803 1368.9463 1369.2941 1404.6633 1428.4042 1428.9910 1429.8515 1430.2133 1460.2978 1474.0625 1498.2775 1543.2890 1581.1116 1582.7864 1583.5926 1584.2922 1615.7638 1618.6184 1627.1395 2182.9730 3122.4153 3125.6932 3127.6144 3127.6175 3131.2810 3133.7901 3139.9509 3142.3844 3144.7144 3149.1583 3152.3692 3154.3936 3164.5464 3166.7350 3168.3214 3583.7975 4.1983 3.6947 3.7583 5.6332 5.5083 5.5780 6.1049 8.2899 5.0143 6.5516 5.8652 5.1145 4.9336 5.1844 6.6305 6.2573 6.0423 5.5600 2.8100 2.8130 2.8089 5.7095 7.5979 3.8381 3.9859 10.8231 4.3608 6.8399 6.5446 6.5513 6.5407 4.1103 1.0925 6.6110 6.2173 1.6782 1.7157 9.6828 1.7329 2.9814 10.5785 1.8363 2.1086 2.6692 1.2467 1.2425 1.2417 1.4565 1.4093 1.4376 7.5471 1.3905 1.3885 1.3882 6.0044 5.8468 6.0207 7.1013 1.3669 1.3235 1.3333 2.5192 2.0732 1.9379 1.6056 1.5910 1.6029 2.7789 4.7531 1.0532 1.0544 1.0540 1.1114 1.1144 1.1154 3.8396 2.1267 5.4910 1.3767 1.3721 1.3709 6.5718 6.8904 7.1069 4.7754 3.4939 2.1983 2.2004 2.2128 2.4665 2.3246 3.1770 6.6544 6.0827 5.9414 5.9721 6.0448 6.3362 6.4803 7.0668 12.6076 1.0844 1.0847 1.0848 1.0877 1.0880 1.0880 1.0925 1.0927 1.0927 1.0969 1.0969 1.0971 1.1018 1.1018 1.1019 1.0811 0.0072 0.0041 0.0033 0.0037 0.0052 0.0069 0.0081 0.0317 0.0311 0.0758 0.0728 0.1468 0.1425 0.1600 0.3331 0.3555 0.3876 0.4205 0.2638 0.2655 0.2672 0.5449 1.0490 0.5562 0.5949 1.7571 0.7333 1.4403 1.4332 1.4501 1.4734 1.0058 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