Gaussian 09 GINC-KIMIK2065 CBGUSER 000266993 EM64L-G09RevD.01 3-Mar-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 237.15166099999988 0 1 AuxInfo=1/0/N:4,5,6,17,18,13,15,14,16,9,11,10,12,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:38PNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s1;s1;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32517.inp" -scrdir="/scratch/" chk=000266993.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 000266993 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 31 14 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 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 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 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 7 8 3 19 4 5 6 20 21 22 23 24 25 26 27 28 9 11 10 12 13 29 14 30 15 31 16 32 17 33 18 34 17 35 18 36 37 38 1.7916 1.8767 1.8879 1.5009 1.0347 1.5483 1.5388 1.5454 1.0969 1.0938 1.0935 1.0951 1.0976 1.0943 1.0942 1.095 1.0944 1.3973 1.3955 1.3961 1.3947 1.3995 1.0913 1.3996 1.0919 1.4009 1.0937 1.4017 1.0915 1.399 1.0879 1.3991 1.0881 1.3977 1.0879 1.3976 1.088 1.0881 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 1 3 2 2 2 4 4 5 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 1 1 9 1 1 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 7 8 8 3 19 19 4 5 6 5 6 6 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 11 11 10 12 12 13 29 29 14 30 30 15 31 31 16 32 32 17 33 33 18 34 34 17 35 35 18 36 36 15 37 37 16 38 38 101.5236 103.1092 102.2911 117.7664 113.7156 110.4392 105.4681 110.1448 113.0936 109.2004 108.6249 110.1411 110.8373 111.1791 112.2049 107.4269 107.605 107.3678 112.9449 111.0534 110.9587 107.2246 106.8177 107.5713 112.0293 110.8885 112.507 107.1929 107.5311 106.3702 119.0374 120.0088 120.7938 122.0925 117.1597 120.7431 119.4686 121.8028 118.7282 119.5803 121.5682 118.8488 119.4554 121.5033 119.0409 119.5222 121.8901 118.5873 120.1541 119.8956 119.9502 120.0595 119.9712 119.9691 120.1749 119.8243 120.0007 120.0889 119.9102 120.0008 119.9516 119.9864 120.0619 120.0056 119.9633 120.0309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 7 7 8 8 2 2 8 8 2 2 7 7 1 1 1 19 19 19 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 11 11 1 1 9 9 1 1 12 12 1 1 10 10 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 16 16 16 16 2 2 2 2 7 7 7 7 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 3 19 3 19 9 11 9 11 10 12 10 12 4 5 6 4 5 6 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 15 31 15 31 14 30 14 30 16 32 16 32 17 33 17 33 18 34 18 34 17 35 17 35 18 36 18 36 15 37 15 37 16 38 16 38 13 37 13 37 14 38 14 38 151.6622 -76.859 -102.6407 28.838 155.3363 -29.2249 48.997 -135.5642 -70.4026 108.814 34.7071 -146.0764 -179.1384 -61.4294 62.2912 47.9176 165.6266 -70.6529 54.5921 174.0069 -65.733 -63.7512 55.6636 175.9237 176.1076 -64.4775 55.7826 74.0546 -46.4441 -166.0379 -170.5691 68.9323 -50.6616 -51.3642 -171.8629 68.5433 48.1731 167.8902 -73.1186 -68.5492 51.1679 170.159 171.8957 -68.3871 50.604 175.835 -4.4013 0.433 -179.8033 -175.854 4.39 -0.4965 179.7475 179.0054 -1.5968 -0.1835 179.2143 -178.9997 1.2515 0.228 -179.5208 -0.1565 179.9546 -179.9275 0.1836 -0.0004 179.8786 -179.4146 0.4643 0.2843 -179.8511 -179.9536 -0.089 -0.0891 -179.9397 179.6681 -0.1825 -0.0505 -179.9349 179.8384 -0.0461 0.1373 179.9996 -179.7417 0.1207 -0.0138 179.8706 -179.8781 0.0063 -0.0923 -179.9546 179.7582 -0.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10570 LenP2D= 33387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.42D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00234 0.00240 0.00308 0.00343 0.00426 0.00710 0.00880 0.01557 0.01638 0.02088 0.02093 0.02095 0.02098 0.02099 0.02103 0.02105 0.02107 0.02110 0.02113 0.02120 0.02129 0.02145 0.02167 0.02256 0.02427 0.04759 0.05010 0.05432 0.05475 0.05499 0.05527 0.05536 0.05612 0.05894 0.08199 0.13484 0.14078 0.14757 0.14991 0.15402 0.15715 0.15989 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16017 0.16051 0.16117 0.16132 0.16257 0.16428 0.20464 0.21216 0.21345 0.21985 0.22010 0.22030 0.22045 0.23433 0.23654 0.23959 0.26123 0.27821 0.28039 0.28104 0.29124 0.33711 0.34041 0.34049 0.34273 0.34301 0.34309 0.34358 0.34390 0.34409 0.34487 0.34533 0.34614 0.34673 0.34897 0.34975 0.35035 0.35040 0.35052 0.35061 0.35130 0.41624 0.41645 0.41888 0.42058 0.42326 0.45252 0.45537 0.45814 0.45867 0.46104 0.46211 0.46505 0.50955 RFO step: Lambda=-1.26810587D-07. 1 2 3 0.00231663 0.00000199 0.00000000 0.00000121 0.00000029 0.00000029 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 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 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 3.37912 3.58013 3.59512 2.82862 1.94256 2.92850 2.92517 2.94200 2.08724 2.08786 2.09301 2.08836 2.08720 2.08903 2.08996 2.09083 2.09004 2.68217 2.67361 2.68072 2.68184 2.66994 2.07357 2.67265 2.07141 2.67385 2.07181 2.67147 2.07327 2.67562 2.07136 2.67328 2.07140 2.67176 2.07188 2.67325 2.07115 2.07124 2.07116 1.75610 1.76102 1.74494 2.12769 2.02234 1.98004 1.85576 1.90779 1.95126 1.91518 1.91475 1.91807 1.92804 1.92818 1.93803 1.89570 1.89187 1.88065 1.93548 1.92534 1.92672 1.88801 1.88802 1.89916 1.93123 1.94157 1.92229 1.89225 1.88798 1.88703 2.08285 2.11553 2.08185 2.15422 2.05098 2.07729 2.10078 2.09506 2.08731 2.10138 2.09111 2.09061 2.10058 2.06733 2.11528 2.10542 2.08627 2.09148 2.09725 2.08982 2.09611 2.09830 2.08959 2.09529 2.09849 2.08965 2.09505 2.09454 2.09189 2.09674 2.08737 2.09688 2.09894 2.08940 2.09687 2.09690 2.41779 -1.32809 -2.07727 0.46003 2.91746 -0.30730 1.11633 -2.10844 -1.33699 1.76391 0.46012 -2.72217 -3.05604 -0.98982 1.13783 0.67663 2.74285 -1.41269 1.03663 3.13460 -1.06297 -1.02471 1.07326 -3.12431 -3.13364 -1.03567 1.04995 1.08044 -1.01090 -3.11050 3.10920 1.01786 -1.08174 -1.06707 3.12478 1.02518 1.00384 3.10840 -1.08275 -1.05044 1.05412 -3.13703 3.12556 -1.05306 1.03897 3.07191 -0.07793 0.01187 -3.13797 -3.06851 0.07421 -0.01005 3.13268 3.09097 -0.06525 -0.00935 3.11762 -3.09411 0.05106 0.00864 -3.12938 -0.00720 3.13630 -3.14058 0.00293 0.00379 -3.14158 -3.12319 0.01463 0.00356 -3.13999 -3.13919 0.00044 -0.00234 -3.13811 3.13567 -0.00010 0.00060 -3.13781 3.14027 0.00187 0.00263 3.13778 -3.13518 -0.00002 0.00122 3.13962 -3.13841 0.00000 -0.00335 -3.13850 3.13241 -0.00275 0.00003 0.00001 -0.00002 -0.00009 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00006 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00002 0.00003 -0.00009 0.00007 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00059 0.00014 -0.00025 0.00010 0.00005 -0.00004 0.00004 -0.00008 -0.00005 0.00002 -0.00002 0.00003 -0.00008 -0.00001 -0.00004 -0.00005 0.00000 -0.00003 0.00004 0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00029 -0.00033 -0.00010 -0.00020 -0.00094 -0.00008 -0.00012 -0.00020 0.00023 0.00008 0.00009 -0.00008 -0.00002 0.00000 0.00006 -0.00001 0.00005 -0.00008 -0.00026 0.00005 0.00014 0.00004 -0.00008 0.00011 0.00008 -0.00006 -0.00006 0.00000 0.00003 0.00001 -0.00009 0.00003 0.00007 -0.00033 0.00025 0.00006 -0.00004 0.00001 0.00003 -0.00004 -0.00008 0.00011 -0.00006 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-0.00008 -0.00027 -0.00021 -0.00041 -0.00011 -0.00031 0.00009 0.00012 -0.00002 0.00001 -0.00004 0.00006 -0.00013 -0.00003 0.00011 0.00009 0.00031 0.00030 -0.00003 0.00001 0.00017 0.00022 0.00016 0.00017 0.00013 0.00014 -0.00007 -0.00006 -0.00017 -0.00016 0.00003 0.00001 0.00004 0.00003 0.00010 0.00009 0.00006 0.00005 -0.00016 -0.00015 -0.00017 -0.00015 3.37976 3.58025 3.59492 2.82843 1.94264 2.92848 2.92527 2.94193 2.08721 2.08789 2.09298 2.08843 2.08712 2.08899 2.08993 2.09076 2.09004 2.68209 2.67361 2.68082 2.68177 2.66999 2.07356 2.67261 2.07140 2.67380 2.07183 2.67148 2.07325 2.67560 2.07135 2.67328 2.07139 2.67178 2.07187 2.67323 2.07113 2.07123 2.07115 1.75594 1.76025 1.74496 2.12755 2.02133 1.98008 1.85568 1.90740 1.95149 1.91541 1.91484 1.91799 1.92808 1.92818 1.93815 1.89559 1.89191 1.88054 1.93515 1.92545 1.92691 1.88801 1.88790 1.89933 1.93140 1.94137 1.92230 1.89224 1.88802 1.88702 2.08251 2.11572 2.08203 2.15372 2.05137 2.07739 2.10068 2.09513 2.08734 2.10132 2.09108 2.09069 2.10045 2.06710 2.11563 2.10534 2.08621 2.09162 2.09722 2.08987 2.09610 2.09828 2.08966 2.09524 2.09849 2.08971 2.09499 2.09455 2.09192 2.09670 2.08744 2.09685 2.09889 2.08945 2.09685 2.09687 2.41728 -1.33057 -2.07799 0.45734 2.91827 -0.30600 1.11797 -2.10630 -1.33578 1.76501 0.46099 -2.72140 -3.05741 -0.99117 1.13626 0.67751 2.74375 -1.41201 1.03588 3.13374 -1.06388 -1.02507 1.07279 -3.12483 -3.13410 -1.03624 1.04932 1.07989 -1.01130 -3.11130 3.10846 1.01727 -1.08273 -1.06760 3.12440 1.02440 1.00423 3.10876 -1.08252 -1.05015 1.05438 -3.13690 3.12556 -1.05310 1.03881 3.07252 -0.07723 0.01199 -3.13777 -3.06907 0.07346 -0.01012 3.13240 3.09076 -0.06566 -0.00946 3.11731 -3.09402 0.05118 0.00862 -3.12937 -0.00725 3.13636 -3.14072 0.00289 0.00389 -3.14149 -3.12287 0.01493 0.00353 -3.13998 -3.13902 0.00066 -0.00218 -3.13794 3.13579 0.00003 0.00054 -3.13786 3.14010 0.00171 0.00266 3.13780 -3.13513 0.00000 0.00132 3.13972 -3.13835 0.00005 -0.00351 -3.13865 3.13224 -0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000017 0.007686 0.002317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.091708e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 7 8 3 19 4 5 6 20 21 22 23 24 25 26 27 28 9 11 10 12 13 29 14 30 15 31 16 32 17 33 18 34 17 35 18 36 37 38 1.7882 1.8945 1.9025 1.4968 1.028 1.5497 1.5479 1.5568 1.1045 1.1049 1.1076 1.1051 1.1045 1.1055 1.106 1.1064 1.106 1.4193 1.4148 1.4186 1.4192 1.4129 1.0973 1.4143 1.0961 1.4149 1.0964 1.4137 1.0971 1.4159 1.0961 1.4146 1.0961 1.4138 1.0964 1.4146 1.096 1.0961 1.096 -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 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 2 2 7 1 1 3 2 2 2 4 4 5 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 1 1 9 1 1 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 7 8 8 3 19 19 4 5 6 5 6 6 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 11 11 10 12 12 13 29 29 14 30 30 15 31 31 16 32 32 17 33 33 18 34 34 17 35 35 18 36 36 15 37 37 16 38 38 100.6172 100.899 99.9777 121.9074 115.8714 113.4481 106.3273 109.3081 111.7988 109.7317 109.7068 109.8975 110.4685 110.4763 111.0408 108.6157 108.3959 107.7533 110.8951 110.3139 110.3929 108.1752 108.1758 108.8141 110.6511 111.2437 110.1391 108.4181 108.1731 108.1188 119.3385 121.2111 119.281 123.4275 117.5123 119.02 120.366 120.0382 119.5942 120.4002 119.8116 119.7829 120.3542 118.449 121.1967 120.6319 119.5346 119.8332 120.1638 119.7377 120.0984 120.224 119.7245 120.0512 120.2345 119.728 120.0374 120.0081 119.8566 120.1344 119.5974 120.1422 120.2601 119.7135 120.1419 120.1436 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 7 7 8 8 2 2 8 8 2 2 7 7 1 1 1 19 19 19 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 11 11 1 1 9 9 1 1 12 12 1 1 10 10 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 16 16 16 2 2 2 2 7 7 7 7 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 3 19 3 19 9 11 9 11 10 12 10 12 4 5 6 4 5 6 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 15 31 15 31 14 30 14 30 16 32 16 32 17 33 17 33 18 34 18 34 17 35 17 35 18 36 18 36 15 37 15 37 16 38 16 38 13 37 13 37 14 38 14 138.5294 -76.0941 -119.0188 26.3576 167.1584 -17.6072 63.9611 -120.8045 -76.604 101.0643 26.3628 -155.9688 -175.098 -56.7125 65.1928 38.7681 157.1536 -80.9412 59.3944 179.5991 -60.9037 -58.7116 61.4931 -179.0096 -179.5444 -59.3397 60.1575 61.9045 -57.9202 -178.2184 178.144 58.3192 -61.979 -61.1385 179.0368 58.7386 57.5158 178.0982 -62.0371 -60.1859 60.3966 -179.7387 179.0816 -60.3359 59.5288 176.0076 -4.4652 0.6803 -179.7925 -175.8128 4.2521 -0.5757 179.4892 177.0994 -3.7384 -0.5357 178.6265 -177.2794 2.9253 0.4953 -179.3 -0.4128 179.6968 -179.942 0.1676 0.2169 -179.9993 -178.9455 0.8383 0.2041 -179.9081 -179.8626 0.0252 -0.1342 -179.8005 179.6604 -0.0058 0.0344 -179.783 179.9244 0.107 0.1506 179.7817 -179.6324 -0.0014 0.0699 179.8872 -179.8175 -0.0003 -0.1917 -179.8228 179.4736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.15166099999988 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209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74244 1.22696 0.95893 1.02187 1.00050 0.79837 1.82636 1.82697 1.83518 0.16690 0.16689 0.16488 0.51739 0.52140 0.61897 0.15368 0.21117 0.51838 1.15945 0.83093 0.82167 0.88484 1.16382 0.92184 0.93320 0.52707 0.21222 0.25885 1.17448 0.81409 0.74029 0.42933 0.87762 0.75884 0.88043 0.00660 -0.02307 0.01583 1.17425 0.81422 0.72740 0.69370 0.92283 0.91481 0.87819 0.22196 0.23148 0.15752 1.17423 0.81425 0.72729 0.68240 0.89380 0.92385 0.90410 0.18584 0.21310 0.19032 1.17425 0.81424 0.72758 0.68494 0.88312 0.91590 0.92052 0.14532 0.20542 0.23035 1.17438 0.81395 0.74161 0.57352 0.88595 0.90850 0.81458 0.07229 0.00170 0.17281 1.17439 0.81394 0.74164 0.56425 0.90998 0.82484 0.86904 0.04145 0.16638 0.08828 1.17435 0.81404 0.75267 0.52074 0.89656 0.91336 0.81971 0.20846 -0.05014 0.24529 1.17437 0.81400 0.75484 0.51726 0.93351 0.81697 0.87295 0.03208 0.16971 0.16396 1.17436 0.81403 0.75361 0.53579 0.87175 0.94972 0.80440 0.07330 0.14033 0.18656 1.17438 0.81402 0.75621 0.52669 0.92067 0.81896 0.88189 -0.02918 0.22829 0.22553 1.17439 0.81411 0.75647 0.50609 0.87421 0.93596 0.80874 0.05516 0.13291 0.17657 1.17440 0.81410 0.75659 0.51085 0.92186 0.81830 0.87842 -0.02173 0.21576 0.17080 1.17439 0.81411 0.75603 0.50893 0.88692 0.91952 0.81189 0.18849 -0.05705 0.22048 1.17439 0.81412 0.75657 0.50803 0.93133 0.81413 0.87361 0.06539 0.17447 0.11721 1.17439 0.81414 0.75579 0.51694 0.87680 0.93566 0.80894 0.09134 0.09977 0.17152 1.17440 0.81414 0.75702 0.51922 0.94396 0.81008 0.86427 0.13925 0.15527 0.05958 0.49733 0.20455 0.51222 0.25195 0.51500 0.27096 0.51642 0.27299 0.51372 0.25307 0.51166 0.25736 0.51472 0.27947 0.51463 0.26549 0.51478 0.27388 0.51588 0.26286 0.51809 0.22069 0.51675 0.20839 0.51233 0.20927 0.51747 0.23241 0.52008 0.24820 0.51962 0.24544 0.52018 0.24957 0.51968 0.24626 0.51981 0.24944 0.51917 0.24664 1.4788 0.3963 -1.1320 1.9041 -108.3433 -107.0567 -115.0531 -0.0451 4.0017 1.8119 1.8078 3.0944 -4.9021 -0.0451 4.0017 1.8119 78.8761 -43.7214 -22.7105 -0.8001 -20.7492 -18.6210 28.0216 -6.1625 -5.8897 2.9097 -3052.3916 -3419.0673 -632.9354 -111.2345 -58.7543 -85.2747 -0.6415 -130.8980 25.8993 -1140.8239 -645.9196 -724.8512 80.5662 -31.7006 -42.4412 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 0 237.15166099999988 AuxInfo=1/0/N:4,5,6,17,18,13,15,14,16,9,11,10,12,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:38PNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s1;s1;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.788151 0.000000 2.875313 1.496843 0.000000 4.158754 2.438508 1.549697 0.000000 3.275522 2.483718 1.547931 2.533261 0.000000 3.416644 2.528839 1.556840 2.540163 2.541691 0.000000 1.894525 2.834616 4.147667 5.079662 4.331476 5.095410 0.000000 1.902456 2.846624 4.005675 5.080343 4.874161 4.060097 2.908187 0.000000 2.870328 4.169322 5.474613 6.482281 5.578115 6.268871 1.419341 3.395615 0.000000 2.933448 3.557278 4.896266 5.679345 5.880581 5.131132 3.161924 1.418577 3.455258 0.000000 2.892898 3.040335 4.241764 4.797510 4.356047 5.500282 1.414816 4.005329 2.445513 4.042074 0.000000 2.850921 3.728708 4.517633 5.673336 5.404577 4.058295 4.205506 1.419166 4.568039 2.445334 5.358812 0.000000 4.195868 5.276077 6.587886 7.436114 6.603841 7.532465 2.457282 4.697662 1.412873 4.483262 2.825632 5.908706 0.000000 4.243197 4.780916 6.004876 6.695696 7.112801 5.998879 4.546744 2.458280 4.651904 1.414303 5.400228 2.822829 5.561504 0.000000 4.212399 4.439537 5.606649 6.025537 5.610302 6.907419 2.455002 5.157379 2.824116 4.951653 1.414939 6.541128 2.445616 6.203174 0.000000 4.187724 4.911163 5.701369 6.691765 6.725169 5.112459 5.326687 2.461093 5.529854 2.827761 6.446398 1.413682 6.764319 2.446669 7.534159 0.000000 4.733879 5.389944 6.647683 7.245359 6.621628 7.811630 2.841835 5.446262 2.451789 5.142092 2.452680 6.778428 1.415877 6.277594 1.413835 7.676560 0.000000 4.744180 5.349946 6.352956 7.150206 7.480791 5.993560 5.468039 2.844264 5.567831 2.452697 6.466116 2.449484 6.618233 1.414640 7.392109 1.414622 7.462946 0.000000 2.420402 1.027959 2.126448 2.529209 3.377581 2.952957 3.190801 2.826711 4.473164 3.182510 3.276650 3.759982 5.501009 4.277082 4.583074 4.724308 5.550634 4.941014 0.000000 4.371670 2.678598 2.195140 1.104519 2.769861 3.508308 4.883190 5.454850 6.301389 5.903661 4.306656 6.264404 7.082177 7.012019 5.385837 7.319494 6.697094 7.652617 2.754931 0.000000 5.033442 3.415225 2.195488 1.104850 2.792932 2.780224 6.062658 5.998590 7.457880 6.692159 5.784737 6.438050 8.427191 7.665726 6.991186 7.445892 8.228464 8.007771 3.592603 1.794369 0.000000 4.445278 2.701115 2.204715 1.107572 3.507729 2.796657 5.369833 4.955993 6.736172 5.374884 5.135678 5.499197 7.698207 6.220354 6.346846 6.329528 7.534890 6.655977 2.368031 1.794101 1.787083 0.000000 2.892556 2.761665 2.199454 3.504542 1.105114 2.803623 4.069915 4.577397 5.139592 5.727124 4.388871 5.007122 6.238015 6.966159 5.635860 6.387764 6.453232 7.251181 3.766987 3.782353 3.815368 4.369491 0.000000 3.541313 2.720508 2.191596 2.763803 1.104498 3.507952 4.099539 5.265372 5.367048 6.100979 3.809332 6.023650 6.203041 7.415464 4.917679 7.352598 6.017491 7.966055 3.552717 2.540378 3.129112 3.783558 1.789597 0.000000 4.311148 3.448313 2.193328 2.795517 1.105466 2.776447 5.435327 5.817593 6.666287 6.866285 5.417601 6.191744 7.684668 8.039336 6.631039 7.471890 7.673386 8.307954 4.248170 3.141261 2.599949 3.816099 1.790388 1.797082 0.000000 3.738926 2.778726 2.204850 2.792193 3.510130 1.105957 5.379631 3.873368 6.521481 4.774371 5.805370 3.763828 7.788066 5.442510 7.200864 4.583095 8.086749 5.361865 2.819166 3.809635 3.135112 2.591920 3.814214 4.364094 3.799347 0.000000 4.433331 3.489696 2.212729 2.803107 2.805225 1.106419 6.078848 5.153564 7.271512 6.231912 6.392492 5.052124 8.514869 7.061454 7.779005 6.046450 8.740989 6.982811 3.917519 3.816932 2.586898 3.161529 3.173369 3.815863 2.583322 1.794582 0.000000 3.058909 2.806045 2.198333 3.505588 2.781630 1.106001 4.896498 3.689320 5.903701 4.950734 5.552766 3.484114 7.240222 5.813130 6.958376 4.629069 7.699552 5.682155 3.390319 4.360806 3.797485 3.810579 2.587562 3.800883 3.116394 1.791473 1.791233 0.000000 2.982228 4.565631 5.812988 6.973997 5.946673 6.358597 2.185815 3.165165 1.097286 3.373351 3.442153 4.087124 2.175205 4.407211 3.921381 4.975668 3.442915 5.113923 4.897587 6.946377 7.915399 7.193905 5.358941 5.914269 7.001808 6.581017 7.370610 5.829123 0.000000 3.079161 3.551645 5.011658 5.647974 5.907579 5.555060 2.679435 2.181742 2.993680 1.096145 3.301062 3.440573 3.791742 2.177587 4.040735 3.923779 4.254383 3.443569 3.132754 5.665028 6.722346 5.390927 5.840143 5.927630 6.946924 5.286558 6.649104 5.488657 3.227956 0.000000 2.993147 2.495744 3.508221 3.834309 3.687069 4.907633 2.163691 4.225195 3.431060 4.366334 1.096357 5.513529 3.921831 5.713138 2.193424 6.632503 3.453170 6.718681 2.715432 3.246444 4.804770 4.221757 3.973746 3.071837 4.688869 5.229619 5.716422 5.151541 4.337515 3.712127 0.000000 2.932571 3.841959 4.321754 5.625313 5.024417 3.637793 4.563899 2.180086 4.984973 3.439596 5.732476 1.097128 6.382640 3.919939 6.983685 2.178383 7.264982 3.442501 4.106732 6.305454 6.253158 5.597540 4.503920 5.775971 5.698642 3.537281 4.519232 2.838515 4.463224 4.347714 5.819033 0.000000 5.044883 6.270500 7.584086 8.490582 7.578330 8.441284 3.447808 5.353509 2.175789 5.081745 3.921734 6.446197 1.096115 5.989562 3.440700 7.184406 2.182373 6.986727 6.489075 8.167308 9.479087 8.734492 7.126889 7.214702 8.650747 8.680485 9.434741 8.064174 2.498481 4.472848 5.017891 6.929817 0.000000 5.109764 5.533108 6.813516 7.351113 7.947877 6.918705 5.107222 3.448434 5.116739 2.176951 5.795023 3.918954 5.797403 1.096138 6.406178 3.441205 6.410212 2.180772 4.918935 7.570229 8.353958 6.803033 7.867881 8.155715 8.894927 6.319495 7.976508 6.819007 4.972226 2.502312 6.145334 5.016056 6.155303 0.000000 5.069650 4.986943 6.020027 6.190641 5.987185 7.430236 3.445266 6.060274 3.920494 5.804870 2.177770 7.454326 3.440870 7.022685 1.096391 8.438453 2.180108 8.253222 5.064981 5.393878 7.104918 6.522652 6.170307 5.160071 6.928632 7.726993 8.227630 7.610344 5.017765 4.846318 2.526551 7.894184 4.349509 7.149866 0.000000 5.026750 5.732162 6.333149 7.345269 7.323025 5.510290 6.305420 3.451291 6.484677 3.923737 7.456620 2.177706 7.742120 3.441638 8.574707 1.096005 8.704640 2.181539 5.599586 8.071400 7.993301 6.980673 6.939844 8.053365 7.966695 4.962672 6.322905 4.951575 5.846572 5.019721 7.611422 2.505104 8.114219 4.349591 9.487755 0.000000 5.829618 6.440054 7.675803 8.191955 7.605078 8.880317 3.937890 6.492780 3.445041 6.090957 3.446807 7.820667 2.182794 7.137994 2.182218 8.662025 1.096055 8.364286 6.563774 7.567749 9.163158 8.477552 7.458764 6.928983 8.632081 9.152761 9.794805 8.787319 4.347162 5.160285 4.362913 8.331779 2.515946 7.155139 2.514982 9.694127 0.000000 5.839915 6.391652 7.352522 8.075524 8.526481 6.909906 6.517242 3.940275 6.542980 3.445902 7.486865 3.443426 7.515165 2.181641 8.352133 2.181643 8.368395 1.096012 5.921763 8.601988 8.905394 7.499543 8.312226 9.030733 9.322572 6.195262 7.851889 6.619265 6.056062 4.348225 7.744244 4.348485 7.802467 2.513911 9.193450 2.515235 9.218160 0.000000 0.3758827 0.3432659 0.2048344 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 221 221 221 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10535 LenP2D= 33214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.04D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 220 220 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1016.25046913738 -1016.37516559673 -0.124696459353 -1016.64519282802 -0.270027231292 -1016.65076556214 -0.005572734122 -1016.66520520261 -0.014439640461 -1016.66572780193 -0.000522599325 -1016.66578191800 -0.000054116066 -1016.66579669031 -0.000014772313 -1016.66566584588 0.000130844434 -1016.66566579053 0.000000055347 -1016.66566633917 -0.000000548643 -1016.66566654545 -0.000000206279 -1016.66566655559 -0.000000010140 -1016.66566655727 -0.000000001683 -1016.66566655739 -0.000000000119 -1016.66566655738 0.000000000007 -1016.66566655739 -0.000000000005 -1016.66566656 17 1.012660846582e+03 -5.177518446813e+03 1.749291489619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.81821917e-01 1.55930632e-01 -4.45381175e-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 37 38 15 7 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 1 1 1 1 -0.003709547 0.004924700 0.012081707 0.004344750 0.000441940 -0.000729715 -0.002780949 0.002785206 -0.006255755 -0.004808886 -0.001983400 0.001672738 -0.003467734 -0.002282398 0.001550657 0.000880454 0.002452275 0.001399111 0.013694976 0.021482922 0.000547380 -0.025240012 0.000700454 0.003391044 0.005303305 -0.009345764 0.005393061 0.001362281 -0.006835485 -0.011106913 -0.011847095 0.004428883 -0.007494755 0.008908852 0.005512756 0.008626616 0.003566394 -0.007328472 0.003660647 0.002168546 -0.005200517 -0.007978279 -0.006898180 0.000951785 -0.004106604 0.005428253 0.004903857 0.006325987 -0.005505975 -0.009935946 -0.002530318 0.010828042 -0.002017068 -0.002070995 -0.002677666 -0.000976862 0.000241381 -0.004362844 -0.003506343 -0.000548235 0.000014939 0.007329666 0.002367887 0.007572284 -0.001936759 -0.005143289 0.004020442 -0.004093794 0.004405200 -0.003183348 -0.002721366 -0.003038816 0.000051924 0.007942637 -0.001049737 0.004466267 -0.003004027 -0.005945519 -0.001813600 0.007965141 -0.000348649 0.000122397 -0.005156778 0.006529606 0.003013382 0.002376581 0.001432513 -0.003788630 -0.000647941 0.000027977 0.003864746 0.003065403 0.001145856 -0.004528757 0.000983321 0.001621504 0.002160422 -0.004869513 0.001845609 0.001545252 -0.003096959 -0.004266035 -0.004742867 0.000240539 -0.003103848 0.003713803 0.002130611 0.003377045 -0.002602603 -0.004731911 -0.001236487 0.004926981 -0.000947374 -0.000689578 0.025240012 0.005711465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.67391623334 -1016.67399158748 -0.000075354147 -1016.67398924845 0.000002339037 -1016.67399229831 -0.000003049866 -1016.67404692785 -0.000054629542 -1016.67404717284 -0.000000244981 -1016.67404705843 0.000000114409 -1016.67404727682 -0.000000218397 -1016.67404728024 -0.000000003418 -1016.67404728048 -0.000000000239 -1016.67404728049 -0.000000000014 -1016.67404728052 -0.000000000021 -1016.67404728 12 1.011898385152e+03 -5.151304671154e+03 1.736632673257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -76.356258 -13.979935 -9.941322 -9.913050 -9.910009 -9.909415 -9.909053 -9.908975 -9.907545 -9.906529 -9.903693 -9.903096 -9.902875 -9.902569 -9.897977 -9.883177 -9.876761 -9.874434 -6.332114 -4.550359 -4.548662 -4.542342 -0.808113 -0.775732 -0.768892 -0.701943 -0.676010 -0.675767 -0.668218 -0.667577 -0.617031 -0.610860 -0.575612 -0.545906 -0.539823 -0.533475 -0.510787 -0.485544 -0.462143 -0.452316 -0.421896 -0.406800 -0.403197 -0.398590 -0.393092 -0.388352 -0.384565 -0.374731 -0.368216 -0.365171 -0.359109 -0.339261 -0.332802 -0.327769 -0.321715 -0.319149 -0.314276 -0.306302 -0.302452 -0.295075 -0.291611 -0.283673 -0.279941 -0.237319 -0.232815 -0.228725 -0.221024 -0.196635 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0.976356 0.997642 1.004809 1.019742 1.025077 1.046874 1.050115 1.058956 1.085049 1.100172 1.114532 1.122082 1.130766 1.150767 1.159253 1.170552 1.189323 1.196260 1.244200 1.259479 1.278114 1.292155 1.298437 1.337545 1.353687 1.447869 1.503071 1.508619 4.730122 4.851794 4.899346 6.570043 22.309984 22.327858 22.506254 22.543757 22.547604 22.557987 22.570798 22.637980 22.644826 22.646429 22.651339 22.659820 22.672265 22.685482 22.776575 22.783696 31.509948 166.987140 106.130885 22.048922 15.963255 15.955449 15.956243 15.955567 15.955630 15.956032 15.955195 15.954889 15.955977 15.955163 15.956175 15.956368 15.955002 15.956204 15.956383 15.956184 15.599882 14.662678 14.665459 14.675049 1.700847 1.491524 1.490462 1.541236 1.606567 1.618802 1.625775 1.636555 1.334945 1.337503 1.685380 1.455138 1.457372 1.507321 1.505741 1.434276 1.002438 1.123083 1.219131 1.277935 1.339500 1.348075 1.335427 1.026684 1.223227 1.181966 1.167178 1.178309 1.228559 1.037808 1.132219 1.019026 1.056133 1.244841 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2.575674 2.669672 2.773308 2.689396 2.966422 2.934126 2.947346 2.890888 2.914270 3.086857 2.956484 3.046342 3.058401 2.922822 2.915623 3.062909 2.783117 2.985814 2.885712 2.680299 2.699099 2.707314 2.717581 2.609140 2.664199 2.640046 2.684522 2.637221 2.649122 2.672319 2.685488 2.856241 2.655770 2.757078 2.773012 2.762461 3.623419 2.979913 2.910885 11.479978 11.482940 11.487989 25.621981 57.408007 57.406481 57.417022 57.406672 57.406888 57.406527 57.406714 57.396609 57.392967 57.395263 57.379855 57.389145 57.395564 57.396523 57.381432 57.381623 80.071141 431.708060 1.011898385152D+03 PT3590S Sat Mar 3 05:30:00 2018 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 P N 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 H H H H 0.722765 -0.713879 0.325577 -0.736347 -0.709190 -0.701643 -0.159290 -0.194179 -0.295039 -0.249650 -0.303855 -0.317469 -0.234619 -0.239349 -0.223699 -0.229245 -0.245293 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74245 1.22693 0.95940 1.02146 1.00155 0.82224 1.82610 1.82625 1.83496 0.16700 0.16725 0.16495 0.51253 0.50895 0.61576 0.15861 0.21870 0.50070 1.15933 0.83111 0.81039 0.85493 1.16033 0.94364 0.94234 0.52467 0.24737 0.28470 1.17450 0.81410 0.73994 0.43780 0.86792 0.76034 0.87765 0.01024 -0.01500 0.00901 1.17428 0.81424 0.72637 0.69907 0.91631 0.91415 0.86999 0.21891 0.23174 0.14941 1.17427 0.81427 0.72638 0.69082 0.88066 0.91986 0.90399 0.16848 0.20728 0.19815 1.17429 0.81427 0.72702 0.68963 0.88375 0.90302 0.90999 0.16261 0.19095 0.21589 1.17444 0.81395 0.74092 0.59182 0.85202 0.89333 0.83379 0.12950 0.02302 0.12844 1.17446 0.81397 0.74194 0.57820 0.89751 0.83264 0.84151 0.04418 0.14190 0.13224 1.17440 0.81406 0.75309 0.53171 0.85846 0.89965 0.84839 0.19933 -0.03631 0.24003 1.17442 0.81404 0.75547 0.53619 0.93094 0.82938 0.84151 0.03580 0.15533 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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 P N 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 H H H H 0.724221 -0.758818 0.323488 -0.714469 -0.684146 -0.671430 -0.181227 -0.198543 -0.282814 -0.230614 -0.280600 -0.295626 -0.225726 -0.235046 -0.223847 -0.221598 -0.238658 -0.232211 0.311455 0.227689 0.212389 0.205607 0.230275 0.222209 0.201303 0.209420 0.203099 0.216027 0.245808 0.267186 0.275653 0.235397 0.226418 0.229093 0.224401 0.228476 0.226266 0.229492 0.00000 4.00709859e-01 1.76546739e-01 -4.81702149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0185 0.4487 -1.2244 1.6546 -109.2720 -106.8351 -114.8974 0.3186 3.8917 1.1863 1.0628 3.4998 -4.5626 0.3186 3.8917 1.1863 78.1797 -45.4529 -26.3835 -8.7746 -18.9880 -23.5685 17.2898 -11.8530 -5.2224 5.1984 -3199.0351 -3417.2980 -672.0507 -59.5701 -37.9851 -24.6393 -21.8454 -98.9755 7.4468 -1142.2539 -672.6665 -711.7697 83.0030 -33.4222 -18.5962 0 -1016.6740473 5.175E-9 2.917E-5 0.7901807,2.6019863,-3.392167,0.2368393,2.8933841,0.8819491 C01 [X(C16H20N1P1)] 0.4007099 0.1765467 -0.4817021 @ 0.000037477 -0.000079209 0.000020129 -0.000075767 0.000140051 -0.000007963 0.000064629 -0.000043706 -0.000040869 0.000033505 -0.000042541 -0.000003900 -0.000062982 0.000009051 -0.000024527 -0.000004881 -0.000002256 -0.000007250 -0.000059192 -0.000041277 -0.000025271 0.000057063 0.000094294 0.000082517 0.000052205 0.000064124 0.000020329 -0.000036386 -0.000018630 -0.000050172 -0.000013044 -0.000005127 -0.000038238 -0.000031853 -0.000002823 -0.000001219 -0.000009104 -0.000027669 -0.000012925 -0.000015644 -0.000010597 -0.000004866 0.000006272 0.000011957 0.000002143 0.000019100 -0.000009799 -0.000010166 0.000006731 -0.000005291 0.000008603 0.000002990 0.000009106 0.000016285 0.000025203 -0.000039670 0.000009530 -0.000000070 0.000012393 -0.000000462 -0.000006267 0.000003182 -0.000006765 -0.000007344 0.000014874 0.000000117 0.000016322 -0.000007882 0.000011678 0.000014977 0.000001712 0.000014997 0.000002567 -0.000013515 0.000015922 -0.000002395 0.000007524 0.000013785 -0.000008438 -0.000020233 -0.000005796 -0.000001453 0.000004455 0.000003635 -0.000011624 -0.000002812 0.000003128 0.000001606 -0.000006676 0.000011229 0.000005046 0.000014723 0.000017926 -0.000008681 -0.000005318 -0.000007219 -0.000006921 0.000000984 -0.000002844 0.000010559 0.000006371 0.000002867 0.000002951 -0.000008728 -0.000002313 -0.000000532 -0.000007550 0.000003214 0.000004780 0.000001302 -0.000006660 -0.000001403 0.000005204 0.000001392 237.15166099999988 AuxInfo=1/0/N:4,5,6,17,18,13,15,14,16,9,11,10,12,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:38PNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s1;s1;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000266993 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20NP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.15166099999988 0 1 AuxInfo=1/0/N:4,5,6,17,18,13,15,14,16,9,11,10,12,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:38PNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s1;s1;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29805.inp" -scrdir="/scratch/" chk=000266993-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 000266993 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 31 14 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 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 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 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 (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| 0.000294 0.000057 0.072613 0.024337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.701465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.0995579055 228 524 228 69 69 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 38 38 38 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 0 237.15166099999988 AuxInfo=1/0/N:4,5,6,17,18,13,15,14,16,9,11,10,12,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:38PNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s1;s1;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.788151 0.000000 2.875313 1.496843 0.000000 4.158754 2.438508 1.549697 0.000000 3.275523 2.483718 1.547932 2.533261 0.000000 3.416644 2.528839 1.556840 2.540163 2.541691 0.000000 1.894525 2.834616 4.147668 5.079662 4.331477 5.095410 0.000000 1.902456 2.846625 4.005676 5.080344 4.874162 4.060098 2.908187 0.000000 2.870328 4.169322 5.474613 6.482281 5.578115 6.268871 1.419341 3.395614 0.000000 2.933447 3.557278 4.896266 5.679345 5.880581 5.131132 3.161924 1.418577 3.455257 0.000000 2.892898 3.040335 4.241764 4.797510 4.356048 5.500282 1.414816 4.005330 2.445513 4.042074 0.000000 2.850921 3.728708 4.517634 5.673336 5.404577 4.058295 4.205506 1.419166 4.568038 2.445335 5.358812 0.000000 4.195868 5.276078 6.587886 7.436114 6.603841 7.532465 2.457282 4.697663 1.412874 4.483262 2.825632 5.908706 0.000000 4.243197 4.780916 6.004876 6.695696 7.112801 5.998879 4.546743 2.458279 4.651903 1.414304 5.400228 2.822829 5.561504 0.000000 4.212399 4.439538 5.606649 6.025536 5.610302 6.907419 2.455002 5.157379 2.824115 4.951653 1.414939 6.541128 2.445615 6.203174 0.000000 4.187723 4.911163 5.701369 6.691765 6.725169 5.112459 5.326687 2.461092 5.529854 2.827761 6.446398 1.413682 6.764319 2.446668 7.534158 0.000000 4.733880 5.389945 6.647684 7.245359 6.621628 7.811630 2.841835 5.446262 2.451789 5.142091 2.452680 6.778428 1.415876 6.277594 1.413835 7.676560 0.000000 4.744180 5.349946 6.352956 7.150206 7.480792 5.993560 5.468039 2.844264 5.567832 2.452698 6.466116 2.449484 6.618234 1.414640 7.392109 1.414622 7.462947 0.000000 2.420401 1.027958 2.126449 2.529210 3.377581 2.952957 3.190801 2.826711 4.473163 3.182509 3.276650 3.759982 5.501009 4.277081 4.583074 4.724307 5.550634 4.941014 0.000000 4.371670 2.678597 2.195139 1.104518 2.769861 3.508307 4.883190 5.454850 6.301389 5.903661 4.306656 6.264404 7.082176 7.012019 5.385837 7.319494 6.697094 7.652617 2.754931 0.000000 5.033441 3.415225 2.195487 1.104850 2.792931 2.780223 6.062658 5.998590 7.457879 6.692158 5.784737 6.438049 8.427190 7.665725 6.991186 7.445891 8.228464 8.007771 3.592604 1.794369 0.000000 4.445278 2.701114 2.204714 1.107572 3.507729 2.796657 5.369833 4.955994 6.736172 5.374884 5.135678 5.499196 7.698207 6.220354 6.346846 6.329528 7.534890 6.655977 2.368031 1.794102 1.787083 0.000000 2.892556 2.761666 2.199454 3.504542 1.105115 2.803623 4.069915 4.577398 5.139592 5.727124 4.388872 5.007122 6.238015 6.966159 5.635860 6.387763 6.453232 7.251181 3.766987 3.782353 3.815368 4.369492 0.000000 3.541313 2.720508 2.191595 2.763802 1.104498 3.507951 4.099540 5.265372 5.367048 6.100978 3.809333 6.023650 6.203041 7.415464 4.917679 7.352598 6.017491 7.966055 3.552717 2.540377 3.129111 3.783558 1.789597 0.000000 4.311148 3.448314 2.193329 2.795517 1.105466 2.776447 5.435328 5.817594 6.666288 6.866286 5.417602 6.191744 7.684668 8.039336 6.631039 7.471891 7.673386 8.307955 4.248171 3.141261 2.599950 3.816100 1.790388 1.797082 0.000000 3.738926 2.778725 2.204850 2.792193 3.510130 1.105957 5.379631 3.873369 6.521481 4.774371 5.805370 3.763828 7.788066 5.442509 7.200864 4.583095 8.086749 5.361865 2.819165 3.809634 3.135111 2.591920 3.814214 4.364093 3.799348 0.000000 4.433331 3.489696 2.212729 2.803107 2.805226 1.106419 6.078849 5.153565 7.271512 6.231912 6.392492 5.052124 8.514869 7.061453 7.779005 6.046450 8.740989 6.982811 3.917519 3.816931 2.586897 3.161529 3.173370 3.815863 2.583323 1.794582 0.000000 3.058909 2.806045 2.198333 3.505588 2.781630 1.106001 4.896499 3.689321 5.903701 4.950734 5.552767 3.484114 7.240223 5.813130 6.958376 4.629070 7.699553 5.682155 3.390319 4.360806 3.797485 3.810579 2.587562 3.800883 3.116395 1.791473 1.791233 0.000000 2.982228 4.565632 5.812988 6.973997 5.946673 6.358597 2.185815 3.165164 1.097287 3.373351 3.442154 4.087124 2.175206 4.407211 3.921381 4.975668 3.442915 5.113923 4.897587 6.946377 7.915399 7.193905 5.358941 5.914270 7.001809 6.581017 7.370610 5.829124 0.000000 3.079160 3.551644 5.011658 5.647974 5.907579 5.555060 2.679434 2.181742 2.993679 1.096145 3.301061 3.440574 3.791742 2.177587 4.040734 3.923779 4.254383 3.443570 3.132754 5.665027 6.722345 5.390926 5.840143 5.927629 6.946924 5.286558 6.649104 5.488657 3.227956 0.000000 2.993147 2.495744 3.508221 3.834309 3.687069 4.907633 2.163692 4.225196 3.431060 4.366334 1.096357 5.513529 3.921831 5.713138 2.193424 6.632503 3.453170 6.718681 2.715433 3.246444 4.804770 4.221757 3.973746 3.071837 4.688870 5.229619 5.716422 5.151542 4.337516 3.712127 0.000000 2.932571 3.841959 4.321754 5.625313 5.024418 3.637793 4.563899 2.180086 4.984973 3.439596 5.732477 1.097128 6.382640 3.919939 6.983685 2.178382 7.264983 3.442501 4.106732 6.305454 6.253158 5.597540 4.503920 5.775971 5.698643 3.537281 4.519233 2.838515 4.463224 4.347714 5.819033 0.000000 5.044883 6.270500 7.584086 8.490581 7.578330 8.441284 3.447808 5.353509 2.175788 5.081745 3.921734 6.446197 1.096115 5.989562 3.440700 7.184406 2.182373 6.986727 6.489074 8.167308 9.479087 8.734491 7.126888 7.214702 8.650747 8.680484 9.434741 8.064174 2.498481 4.472847 5.017891 6.929817 0.000000 5.109764 5.533108 6.813516 7.351113 7.947877 6.918705 5.107221 3.448434 5.116738 2.176951 5.795022 3.918954 5.797403 1.096139 6.406178 3.441204 6.410212 2.180772 4.918935 7.570229 8.353957 6.803033 7.867881 8.155715 8.894927 6.319495 7.976508 6.819007 4.972225 2.502312 6.145333 5.016056 6.155303 0.000000 5.069650 4.986944 6.020027 6.190641 5.987186 7.430237 3.445266 6.060275 3.920494 5.804869 2.177770 7.454326 3.440869 7.022686 1.096392 8.438453 2.180108 8.253222 5.064981 5.393878 7.104918 6.522652 6.170307 5.160071 6.928633 7.726993 8.227631 7.610344 5.017766 4.846318 2.526551 7.894184 4.349509 7.149866 0.000000 5.026750 5.732162 6.333150 7.345270 7.323026 5.510291 6.305419 3.451291 6.484677 3.923738 7.456620 2.177706 7.742121 3.441637 8.574707 1.096005 8.704640 2.181539 5.599585 8.071400 7.993301 6.980673 6.939844 8.053365 7.966695 4.962672 6.322906 4.951576 5.846572 5.019721 7.611422 2.505104 8.114219 4.349591 9.487755 0.000000 5.829618 6.440055 7.675803 8.191955 7.605078 8.880317 3.937890 6.492780 3.445041 6.090957 3.446807 7.820667 2.182793 7.137994 2.182218 8.662025 1.096055 8.364287 6.563774 7.567749 9.163158 8.477552 7.458764 6.928983 8.632082 9.152761 9.794805 8.787319 4.347163 5.160285 4.362913 8.331779 2.515946 7.155138 2.514982 9.694127 0.000000 5.839914 6.391651 7.352521 8.075523 8.526481 6.909906 6.517241 3.940274 6.542980 3.445902 7.486864 3.443426 7.515166 2.181640 8.352132 2.181643 8.368395 1.096011 5.921762 8.601987 8.905393 7.499542 8.312225 9.030732 9.322572 6.195262 7.851888 6.619265 6.056062 4.348225 7.744243 4.348485 7.802467 2.513911 9.193450 2.515234 9.218160 0.000000 C16H20NP 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 0 237.15166099999988 AuxInfo=1/0/N:4,5,6,17,18,13,15,14,16,9,11,10,12,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:38PNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s1;s1;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3758827 0.3432658 0.2048344 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10535 LenP2D= 33214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.04D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1016.27712511294 -1016.38865259830 -0.111527485359 -1016.64976227311 -0.261109674814 -1016.65838622490 -0.008623951787 -1016.67329300185 -0.014906776955 -1016.67391895311 -0.000625951258 -1016.67400705246 -0.000088099344 -1016.67402232137 -0.000015268915 -1016.67399483742 0.000027483948 -1016.67399439678 0.000000440647 -1016.67399536035 -0.000000963572 -1016.67399550196 -0.000000141607 -1016.67399551655 -0.000000014593 -1016.67399551772 -0.000000001172 -1016.67399551790 -0.000000000179 -1016.67399551788 0.000000000022 -1016.67399551790 -0.000000000024 -1016.67399552 17 1.011898712148e+03 -5.151305466051e+03 1.736633200480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790189. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.86D+02 9.26D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 6.10D+01 1.36D+00. 114 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 3.07D-01 6.11D-02. 114 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 7.12D-05 7.67D-04. 68 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.98D-08 1.43D-05. 7 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.95D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 6.86D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.215 11.694 225.356 -15.952 -8.034 146.569 403.401 20.934 391.652 -52.779 -30.648 289.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2956.800S Sat Mar 3 05:42:35 2018 -76.35624 -13.97991 -9.94133 -9.91304 -9.91000 -9.90941 -9.90904 -9.90897 -9.90754 -9.90652 -9.90368 -9.90309 -9.90287 -9.90256 -9.89797 -9.88318 -9.87677 -9.87445 -6.33210 -4.55035 -4.54865 -4.54233 -0.80811 -0.77573 -0.76889 -0.70194 -0.67600 -0.67576 -0.66821 -0.66757 -0.61704 -0.61087 -0.57561 -0.54590 -0.53982 -0.53347 -0.51078 -0.48554 -0.46214 -0.45231 -0.42189 -0.40680 -0.40319 -0.39858 -0.39309 -0.38836 -0.38456 -0.37472 -0.36821 -0.36517 -0.35910 -0.33927 -0.33280 -0.32777 -0.32171 -0.31915 -0.31428 -0.30630 -0.30245 -0.29507 -0.29161 -0.28367 -0.27994 -0.23731 -0.23281 -0.22871 -0.22102 -0.19663 -0.17700 -0.04988 -0.04348 -0.03821 -0.03116 0.02699 0.04091 0.06922 0.07843 0.09968 0.10029 0.10767 0.11506 0.11919 0.12441 0.12617 0.13016 0.13336 0.13586 0.13882 0.14257 0.14517 0.15216 0.15578 0.16229 0.16423 0.16817 0.17456 0.18576 0.19287 0.20268 0.20537 0.21445 0.21818 0.22536 0.23515 0.23795 0.24405 0.25949 0.26247 0.26787 0.27492 0.27873 0.28506 0.28733 0.29430 0.29899 0.30507 0.30967 0.31895 0.32365 0.33258 0.34030 0.34384 0.35250 0.36179 0.36526 0.36714 0.37171 0.37230 0.38025 0.38149 0.38660 0.39926 0.40468 0.40933 0.41391 0.42034 0.42133 0.42344 0.43120 0.43693 0.44298 0.45009 0.45753 0.46636 0.47435 0.48068 0.49480 0.51479 0.52116 0.52602 0.53029 0.56062 0.57320 0.59752 0.60597 0.61346 0.62208 0.62388 0.65347 0.65741 0.66384 0.67300 0.70628 0.72971 0.74362 0.74825 0.76547 0.79285 0.81299 0.87271 0.88522 0.90339 0.91128 0.92073 0.93194 0.94648 0.95599 0.96306 0.97635 0.99766 1.00480 1.01976 1.02510 1.04688 1.05017 1.05897 1.08505 1.10018 1.11454 1.12208 1.13078 1.15076 1.15925 1.17055 1.18932 1.19627 1.24420 1.25948 1.27810 1.29216 1.29843 1.33755 1.35371 1.44790 1.50307 1.50863 4.73013 4.85180 4.89937 6.57007 22.30999 22.32787 22.50625 22.54377 22.54761 22.55800 22.57081 22.63798 22.64482 22.64643 22.65133 22.65983 22.67227 22.68549 22.77658 22.78371 31.50997 166.98716 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 P N 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 H H H H 0.724559 -0.758905 0.323167 -0.714462 -0.684145 -0.671227 -0.181269 -0.198539 -0.282756 -0.230463 -0.280617 -0.295722 -0.225745 -0.235116 -0.223879 -0.221678 -0.238656 -0.232176 0.311441 0.227717 0.212383 0.205603 0.230264 0.222226 0.201353 0.209384 0.203083 0.215984 0.245796 0.267165 0.275620 0.235403 0.226423 0.229120 0.224406 0.228517 0.226277 0.229465 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 P N C C C C C C C C C C C C C C C C 0.724559 -0.447464 0.323167 -0.068759 -0.030303 -0.042776 -0.181269 -0.198539 -0.036960 0.036701 -0.004997 -0.060319 0.000678 -0.005996 0.000527 0.006839 -0.012378 -0.002711 0.00000 3.18840195e-01 2.46219876e-01 5.11325324e-01 2.35214639e+02 1.16939509e+01 2.25356104e+02 -1.59519487e+01 -8.03429180e+00 1.46569278e+02 -8.0065 -6.0449 -0.0015 -0.0009 0.0016 9.9545 13.1578 33.3047 38.7289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1725 33.0881 38.6779 44.0422 57.6795 73.9144 140.4400 168.8265 189.3152 194.6501 208.2749 238.9284 255.8459 261.4378 272.8506 324.2235 332.8371 377.0771 394.0267 394.9123 401.3237 422.1348 426.1442 456.3324 470.7168 496.6947 510.5977 612.8930 613.6531 667.3958 673.6793 701.1274 705.6434 725.6289 754.5020 756.2024 800.3568 856.1719 861.4122 898.9765 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