Gaussian 09 GINC-KIMIK2154 CBGUSER 000150558 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.19069999999988 0 1 AuxInfo=1/0/N:18,20,14,15,11,12,17,19,16,9,8,6,7,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:35O1N2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s2s8;s6;s7;s1s3s7;s11s12;s8;s3;s10;s15;s4s16;s17s18;s9;s11;s12;s14;s15;s16;s16;s17;s3;s19;s19;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8420.inp" -scrdir="/scratch/" chk=000150558.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000150558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 14 15 15 16 16 16 17 17 18 18 19 19 20 13 5 10 13 16 29 19 34 35 6 7 9 11 12 13 9 10 15 21 17 14 22 14 23 24 18 25 19 26 27 20 28 20 32 30 31 33 1.2415 1.347 1.347 1.3974 1.4453 1.0144 1.4572 1.0193 1.0191 1.4051 1.3923 1.3985 1.4058 1.3971 1.4592 1.3986 1.405 1.4058 1.0893 1.3923 1.3917 1.0877 1.389 1.0861 1.0857 1.3917 1.0878 1.5216 1.0961 1.0957 1.3971 1.0887 1.3889 1.0856 1.096 1.0956 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 13 16 19 19 34 2 2 6 5 5 9 5 5 12 9 9 10 6 6 8 2 2 8 6 6 14 7 7 14 1 1 3 11 11 12 8 8 18 3 3 3 19 19 26 10 10 20 15 15 20 4 4 4 16 16 30 17 17 18 2 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 10 16 29 29 34 35 35 6 7 7 9 11 11 12 13 13 10 15 15 8 21 21 8 17 17 14 22 22 14 23 23 3 7 7 12 24 24 18 25 25 19 26 27 26 27 27 20 28 28 20 32 32 16 30 31 30 31 31 18 33 33 120.0987 123.3867 120.245 116.1842 109.7069 109.3765 106.2797 121.8861 120.0624 118.0515 117.7777 120.445 121.7773 121.6563 120.5862 117.7575 117.7733 121.7738 120.4528 120.5726 119.7155 119.7119 121.8916 120.0651 118.0433 120.376 120.6142 119.0097 119.9624 122.595 117.4038 122.8635 120.2999 116.8271 119.5088 120.1823 120.3068 120.3745 120.6217 119.0038 111.2206 108.8795 106.9929 110.7078 110.8332 108.0743 121.6611 119.7626 118.5763 119.5071 120.2231 120.2698 110.3285 109.6273 109.1362 110.2466 110.2836 107.1563 119.9612 119.9357 120.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 16 16 29 29 13 13 13 29 29 29 34 34 34 35 35 35 2 2 7 7 2 2 6 6 5 5 11 11 5 5 9 9 5 5 13 13 5 5 12 12 10 10 15 15 9 9 15 15 9 9 10 10 2 2 8 8 6 6 22 22 7 7 23 23 8 8 25 25 3 3 3 26 26 26 27 27 27 10 10 28 28 15 15 32 32 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 5 5 10 10 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 7 8 17 1 7 1 7 19 26 27 19 26 27 16 30 31 16 30 31 9 11 9 11 12 13 12 13 8 21 8 21 14 22 14 22 14 23 14 23 1 3 1 3 6 21 6 21 2 17 2 17 18 25 18 25 20 28 20 28 12 24 12 24 11 24 11 24 20 32 20 32 4 30 31 4 30 31 4 30 31 18 33 18 33 17 33 17 33 -0.0018 -179.9932 0.0076 179.9922 -0.0021 -178.8829 174.8745 -4.0063 89.9983 -32.2559 -148.8307 -85.0701 152.6758 36.101 -60.6345 60.9619 178.0421 -176.8416 -55.2452 61.835 0.0001 -180.0 179.9916 -0.0084 -179.9966 -0.0141 0.0117 179.9941 -0.0041 179.9996 179.996 -0.0003 0.0055 -179.8796 -179.9945 0.1204 -0.0119 177.6627 -179.9948 -2.3202 -28.8955 150.0157 151.0876 -30.0012 0.0094 -179.9943 -179.9976 -0.0013 -0.0113 -179.9962 179.9956 0.0107 179.9984 0.0041 -0.0088 179.9969 -179.994 0.0095 -0.0088 179.9947 -0.0055 -179.4771 179.8815 0.4098 0.0085 179.4795 -177.7848 1.6862 0.0047 -179.9962 179.9991 -0.0019 -179.5752 59.1963 -58.9364 -58.3856 -179.6141 62.2532 61.5304 -59.6982 -177.8308 0.0049 179.9983 -179.9986 -0.0052 -0.0027 -179.9961 179.9982 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9816 LenP2D= 31799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.65D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00194 0.00342 0.00609 0.01269 0.01690 0.01844 0.01925 0.02007 0.02069 0.02079 0.02082 0.02108 0.02115 0.02134 0.02139 0.02154 0.02161 0.02180 0.02186 0.02199 0.02217 0.02230 0.02276 0.02311 0.02381 0.04417 0.04734 0.05067 0.05576 0.05755 0.06267 0.09488 0.09624 0.12392 0.12728 0.14393 0.15394 0.15865 0.15961 0.15997 0.16000 0.16012 0.16015 0.16070 0.16135 0.16425 0.21222 0.21961 0.22006 0.22138 0.22587 0.22893 0.23292 0.23720 0.24156 0.24436 0.25019 0.25173 0.27872 0.29070 0.30597 0.33827 0.34107 0.34190 0.34448 0.34855 0.34964 0.35028 0.35088 0.35091 0.35285 0.35321 0.35354 0.36321 0.36507 0.38733 0.39622 0.40167 0.41782 0.42099 0.42702 0.43855 0.44554 0.44662 0.45278 0.45596 0.45723 0.46302 0.46799 0.46936 0.47107 0.47881 0.50891 0.52832 0.54687 0.55972 0.83267 0.87532 RFO step: Lambda=-7.08714684D-08. 1 2 0.00102449 0.00000080 0.00000116 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.41638 2.59563 2.58814 2.59489 2.77003 1.97170 2.78906 1.93421 1.93705 2.76791 2.74898 2.67452 2.71628 2.64253 2.87670 2.67238 2.75632 2.71932 2.07380 2.71741 2.62733 2.07229 2.70458 2.07061 2.06905 2.62913 2.07227 2.92964 2.08984 2.08681 2.63103 2.06834 2.71958 2.06954 2.09070 2.10518 2.07016 2.09488 2.12339 2.01460 2.14485 2.00078 1.98351 1.95249 2.11233 2.09890 2.07196 2.06488 2.09225 2.12606 2.07180 2.19157 2.01981 2.05090 2.15203 2.08026 2.10929 2.08325 2.09065 2.13411 2.07498 2.07410 2.09629 2.07489 2.11200 2.13671 2.03440 2.11207 2.15291 2.10246 2.02778 2.09736 2.10222 2.08361 2.10258 2.07495 2.10565 1.96518 1.88670 1.91520 1.90060 1.90071 1.89418 2.10145 2.05915 2.12258 2.09974 2.09982 2.08363 1.91079 1.89010 1.99886 1.90394 1.88417 1.87412 2.10824 2.09349 2.08146 -0.00100 3.14120 -0.00064 3.14033 0.01499 -3.13578 3.12935 -0.02142 1.56467 -0.53560 -2.59844 -1.54763 2.63528 0.57245 -2.84079 -0.76674 1.32379 1.16644 -3.04269 -0.95216 0.00219 -3.13925 -3.14000 0.00174 3.13953 -0.00525 -0.00147 3.13694 -0.00175 3.14040 3.13969 -0.00134 -0.00006 3.14106 -3.14150 -0.00038 -0.00045 3.14033 -3.13917 0.00161 -3.12893 0.02155 0.00956 -3.12314 0.00022 3.14125 -3.14070 0.00033 0.00105 -3.13993 -3.14119 0.00102 3.14036 -0.00095 -0.00055 3.14132 3.14138 -0.00167 -0.00081 3.13932 -0.00188 3.14064 3.14020 -0.00046 0.00219 -3.14032 -3.13856 0.00211 -0.00015 -3.14116 3.14116 0.00014 -3.12293 1.09480 -0.93649 -1.03067 -3.09613 1.15577 1.03196 -1.03350 -3.06479 0.00012 3.14089 -3.13996 0.00080 0.00038 -3.14040 3.14140 0.00062 -0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00011 0.00007 0.00001 -0.00003 0.00000 -0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 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-0.00016 0.00067 0.00076 -0.00085 -0.00073 -0.00072 -0.00184 -0.00172 -0.00171 0.00228 0.00240 0.00220 0.00160 0.00172 0.00152 -0.00016 -0.00011 -0.00006 -0.00001 0.00011 0.00006 0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00007 -0.00004 0.00016 0.00001 0.00022 0.00005 0.00004 0.00009 0.00007 -0.00066 -0.00075 -0.00070 -0.00079 0.00003 0.00008 0.00004 0.00009 0.00002 0.00006 0.00002 0.00005 -0.00007 -0.00007 -0.00006 -0.00006 0.00002 -0.00004 -0.00001 -0.00007 0.00010 0.00018 -0.00011 -0.00003 -0.00011 -0.00019 -0.00009 -0.00017 0.00002 0.00001 0.00002 0.00001 0.00023 0.00005 0.00040 0.00019 0.00002 0.00037 0.00019 0.00001 0.00036 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00003 2.41633 2.59567 2.58815 2.59489 2.77001 1.97167 2.78906 1.93436 1.93713 2.76796 2.74891 2.67452 2.71625 2.64244 2.87683 2.67238 2.75629 2.71932 2.07379 2.71740 2.62736 2.07228 2.70453 2.07064 2.06904 2.62913 2.07226 2.92980 2.08981 2.08678 2.63103 2.06833 2.71958 2.06954 2.09075 2.10526 2.07016 2.09482 2.12322 2.01473 2.14492 2.00099 1.98386 1.95257 2.11234 2.09885 2.07199 2.06488 2.09222 2.12609 2.07180 2.19156 2.01982 2.05092 2.15201 2.08026 2.10926 2.08326 2.09066 2.13415 2.07493 2.07411 2.09626 2.07493 2.11199 2.13671 2.03450 2.11197 2.15290 2.10237 2.02788 2.09739 2.10225 2.08355 2.10258 2.07498 2.10562 1.96508 1.88677 1.91519 1.90052 1.90087 1.89415 2.10145 2.05919 2.12254 2.09973 2.09982 2.08363 1.91101 1.89015 1.99894 1.90390 1.88406 1.87389 2.10824 2.09349 2.08146 -0.00078 3.14132 -0.00079 3.14015 0.01474 -3.13594 3.13002 -0.02065 1.56383 -0.53633 -2.59915 -1.54947 2.63356 0.57074 -2.83851 -0.76434 1.32599 1.16804 -3.04097 -0.95064 0.00203 -3.13936 -3.14007 0.00173 3.13963 -0.00519 -0.00146 3.13690 -0.00171 3.14039 3.13967 -0.00142 -0.00010 3.14122 -3.14148 -0.00016 -0.00040 3.14037 -3.13908 0.00169 -3.12959 0.02081 0.00886 -3.12393 0.00025 3.14133 -3.14067 0.00042 0.00107 -3.13987 -3.14117 0.00108 3.14029 -0.00102 -0.00061 3.14127 3.14140 -0.00171 -0.00082 3.13925 -0.00177 3.14083 3.14009 -0.00049 0.00208 -3.14051 -3.13865 0.00194 -0.00013 -3.14115 3.14118 0.00016 -3.12270 1.09485 -0.93609 -1.03047 -3.09611 1.15614 1.03215 -1.03349 -3.06442 0.00009 3.14086 -3.13993 0.00084 0.00040 -3.14037 3.14143 0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000015 0.004092 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.843499e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 14 15 15 16 16 16 17 17 18 18 19 19 20 13 5 10 13 16 29 19 34 35 6 7 9 11 12 13 9 10 15 21 17 14 22 14 23 24 18 25 19 26 27 20 28 20 32 30 31 33 1.2787 1.3735 1.3696 1.3732 1.4658 1.0434 1.4759 1.0235 1.025 1.4647 1.4547 1.4153 1.4374 1.3984 1.5223 1.4142 1.4586 1.439 1.0974 1.438 1.3903 1.0966 1.4312 1.0957 1.0949 1.3913 1.0966 1.5503 1.1059 1.1043 1.3923 1.0945 1.4391 1.0952 1.1064 1.114 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 13 13 16 19 19 34 2 2 6 5 5 9 5 5 12 9 9 10 6 6 8 2 2 8 6 6 14 7 7 14 1 1 3 11 11 12 8 8 18 3 3 3 19 19 26 10 10 20 15 15 20 4 4 4 16 16 30 17 17 18 2 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 10 16 29 29 34 35 35 6 7 7 9 11 11 12 13 13 10 15 15 8 21 21 8 17 17 14 22 22 14 23 23 3 7 7 12 24 24 18 25 25 19 26 27 26 27 27 20 28 28 20 32 32 16 30 31 30 31 31 18 33 33 120.0276 121.6614 115.4282 122.8909 114.6361 113.6466 111.8692 121.0274 120.2582 118.7144 118.3086 119.877 121.8143 118.7056 125.5677 115.7265 117.5077 123.3022 119.1901 120.8532 119.3616 119.7851 122.2752 118.8875 118.8372 120.1088 118.8824 121.0088 122.4244 116.5628 121.0127 123.3527 120.4622 116.1831 120.1696 120.4485 119.3818 120.469 118.886 120.645 112.5967 108.1002 109.7327 108.8964 108.9025 108.5288 120.4045 117.9803 121.6151 120.306 120.3108 119.3832 109.48 108.2946 114.5261 109.0878 107.9551 107.3792 120.7931 119.9481 119.2588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 16 16 29 29 13 13 13 29 29 29 34 34 34 35 35 35 2 2 7 7 2 2 6 6 5 5 11 11 5 5 9 9 5 5 13 13 5 5 12 12 10 10 15 15 9 9 15 15 9 9 10 10 2 2 8 8 6 6 22 22 7 7 23 23 8 8 25 25 3 3 3 26 26 26 27 27 27 10 10 28 28 15 15 32 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 5 5 10 10 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 6 7 8 17 1 7 1 7 19 26 27 19 26 27 16 30 31 16 30 31 9 11 9 11 12 13 12 13 8 21 8 21 14 22 14 22 14 23 14 23 1 3 1 3 6 21 6 21 2 17 2 17 18 25 18 25 20 28 20 28 12 24 12 24 11 24 11 24 20 32 20 32 4 30 31 4 30 31 4 30 31 18 33 18 33 17 33 17 -0.0573 179.9777 -0.0366 179.9278 0.859 -179.6667 179.2985 -1.2271 89.6492 -30.6877 -148.8794 -88.6725 150.9906 32.7989 -162.7655 -43.9308 75.8475 66.832 -174.3333 -54.555 0.1255 -179.8659 -179.909 0.0996 179.8816 -0.301 -0.0842 179.7333 -0.1002 179.9319 179.891 -0.0769 -0.0034 179.9693 -179.9944 -0.0218 -0.0259 179.9277 -179.8611 0.0925 -179.2745 1.2349 0.5478 -178.9428 0.0123 179.9801 -179.9491 0.0186 0.0599 -179.9045 -179.977 0.0586 179.9293 -0.0546 -0.0316 179.9846 179.9879 -0.0956 -0.0465 179.87 -0.1075 179.9456 179.9205 -0.0264 0.1252 -179.9273 -179.8263 0.1211 -0.0085 -179.9754 179.9751 0.0082 -178.9304 62.7273 -53.657 -59.0529 -177.3952 66.2206 59.1271 -59.2152 -175.5994 0.0067 179.9595 -179.9067 0.0461 0.0216 -179.9315 179.9888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,20,14,15,11,12,17,19,16,9,8,6,7,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:35O1N2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s2s8;s6;s7;s1s3s7;s11s12;s8;s3;s10;s15;s4s16;s17s18;s9;s11;s12;s14;s15;s16;s16;s17;s3;s19;s19;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.622678 0.000000 2.318799 4.108604 0.000000 4.588986 6.670617 3.724452 0.000000 2.853501 1.346991 3.662112 6.813486 0.000000 4.234211 2.405888 4.791507 8.098361 1.405119 0.000000 2.344913 2.373137 2.433601 5.918033 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9.127459 3.959817 3.448665 3.456038 5.895170 4.650195 6.138017 2.162093 2.187414 4.660770 1.094896 7.158018 7.139041 7.548531 8.350326 7.809596 8.518888 4.822792 2.510118 2.532980 0.000000 8.705997 4.659093 7.354710 10.584764 4.935520 4.162315 6.370653 2.190394 2.754129 3.488767 5.148380 6.982944 7.505760 6.476586 1.096598 8.624673 3.950566 2.166449 9.249168 3.455667 2.548800 5.042426 8.075494 7.300565 0.000000 2.501761 4.750485 2.092595 2.701207 4.942460 6.362909 4.083712 7.218169 7.347542 5.971205 6.949498 4.975455 2.599956 6.367220 8.459035 1.105896 6.275440 8.639619 2.176446 7.640636 8.390632 8.043350 4.774353 7.122215 9.391901 0.000000 3.834411 4.202269 2.112157 2.701251 4.882751 6.333413 4.534497 6.549929 7.017345 5.152429 7.245127 5.742165 3.328269 6.996569 7.602931 1.104293 5.079302 7.525312 2.175341 6.360901 8.108404 8.305562 5.856783 7.913835 8.626028 1.794056 0.000000 6.196490 2.623473 3.962881 6.174758 3.994883 4.865923 4.937573 3.476478 4.630948 2.177762 6.270694 6.279531 4.979873 6.858166 3.948388 4.606242 1.094517 3.465077 5.148985 2.175795 5.605370 7.021156 7.046950 7.953058 5.044954 5.585677 4.212599 0.000000 3.226920 1.806031 1.043380 4.405434 2.482868 3.921741 2.528736 4.260390 4.597432 2.970287 4.944970 3.913076 2.050503 4.939623 5.466677 2.213234 3.410040 5.683141 3.108879 4.802264 5.687767 5.971611 4.410515 5.965411 6.419116 3.021400 2.470308 2.974251 0.000000 4.263255 4.494204 2.784802 2.104150 5.142109 6.513975 4.848966 6.693592 7.156299 5.362208 7.409280 5.999051 3.784124 7.190654 7.704699 2.179270 5.287360 7.625443 1.106352 6.502440 8.215624 8.436663 6.130185 8.090352 8.702752 3.086658 2.493722 4.488179 3.021442 0.000000 3.059229 4.915604 2.700241 2.187317 5.094623 6.433983 4.330324 7.248266 7.372639 6.060678 7.011499 5.172552 3.078830 6.476827 8.453684 2.170079 6.367968 8.640426 1.114011 7.683124 8.384480 8.068290 5.021115 7.218575 9.361356 2.528743 3.080820 5.732757 3.409271 1.789220 0.000000 9.626971 5.320737 7.787096 10.449520 6.150710 5.903983 7.578761 3.453391 4.667341 3.951749 7.156674 8.521313 8.352029 8.351561 2.161705 8.775884 3.443208 1.095154 9.301902 2.194788 4.863408 7.286856 9.561788 9.304172 2.502946 9.684238 8.503754 4.359750 6.749596 8.577307 9.664330 0.000000 8.606997 4.574476 6.444519 8.508742 5.801201 6.166498 7.027276 3.942512 5.355623 3.450535 7.590374 8.245613 7.353115 8.503228 3.437503 7.109827 2.159018 2.193698 7.558961 1.095482 6.005010 8.062171 9.149422 9.568326 4.349392 8.087754 6.640839 2.512980 5.426384 6.774200 8.132738 2.511900 0.000000 5.397789 6.763689 4.590523 1.023540 7.310082 8.716722 6.746569 9.039306 9.464962 7.682484 9.477838 7.722668 5.412224 9.042507 10.048292 3.384302 7.521914 9.899286 2.117873 8.693708 10.526505 10.537696 7.572299 9.825425 11.060144 3.704721 3.568717 6.615748 5.117287 2.371335 2.650462 10.816967 8.825904 0.000000 4.440484 6.681468 4.127113 1.025045 7.029969 8.461928 6.221120 9.114539 9.378054 7.780888 9.075828 7.063578 4.737237 8.465974 10.256465 2.778014 7.817669 10.251957 2.107756 9.101480 10.437897 10.166502 6.748833 9.170006 11.243822 2.579899 3.123419 6.955447 4.907957 2.990045 2.514988 11.237717 9.350891 1.697046 0.000000 0.4497242 0.2337510 0.1568804 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9921 LenP2D= 32005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.64D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.691982368786 -856.718956477723 -0.026974108937 -856.594498614895 0.124457862828 -856.802439096069 -0.207940481174 -856.911011755606 -0.108572659537 -856.932069841853 -0.021058086247 -857.016703865073 -0.084634023220 -857.030153501255 -0.013449636182 -857.032073786740 -0.001920285485 -857.032516047349 -0.000442260609 -857.032552879614 -0.000036832266 -857.032556723107 -0.000003843492 -857.032499786426 0.000056936681 -857.032499440299 0.000000346127 -857.032500024669 -0.000000584371 -857.032500167530 -0.000000142860 -857.032500289207 -0.000000121678 -857.032500293141 -0.000000003934 -857.032500293252 -0.000000000111 -857.032500293256 -0.000000000004 -857.032500293306 -0.000000000050 -857.032500293 21 8.544127949945e+02 -4.850598598484e+03 1.712232585301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359207435. IVT= 181460 IEndB= 181460 NGot= 2818572288 MDV= 2465527934 LenX= 2465527934 LenY= 2465474593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.89757039e-02 -1.68300241e+00 1.52228018e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 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 0.009807107 0.032828164 -0.023726278 0.014128092 0.020942118 0.000881490 -0.007635833 -0.010792610 0.000410292 0.009542821 0.009809161 -0.001986699 -0.010093881 0.021463513 -0.003647186 -0.026825564 -0.017414466 0.005737185 0.045387374 -0.025085765 0.002575120 -0.017900949 -0.029607401 0.005698203 -0.009576529 -0.008799371 0.002937654 0.018513563 -0.003078301 -0.002749757 0.009391043 -0.023048980 0.002336900 0.005768011 0.012354017 -0.003257598 0.014980844 0.001256847 0.006771503 -0.023139668 -0.020382861 0.006217974 -0.024320342 0.009400671 0.002329287 -0.003200091 0.001318717 -0.004764377 -0.008436649 0.044248214 -0.004187055 -0.021665229 -0.024625348 0.006742211 -0.002195667 0.003729544 0.002444314 0.028056899 0.017308102 -0.006529527 -0.003440505 -0.003780145 0.001269921 -0.006041643 -0.002595556 0.000916784 0.006351926 0.002965910 -0.002662991 0.001257831 -0.006387387 0.000488120 -0.002534438 -0.005909350 0.001073181 -0.000926384 0.005383989 -0.002309188 0.009880233 -0.001224421 -0.000940566 0.005947023 -0.000786267 -0.001015769 -0.003731165 -0.003591406 0.004254042 -0.005324811 -0.013135443 0.010420373 -0.005625186 0.001276572 -0.003173736 -0.006634085 0.001216388 0.000772556 -0.000480948 0.006231369 -0.000904505 0.010800796 -0.004227756 -0.005843568 -0.000083999 0.012739538 0.003421690 0.045387374 0.012788808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.088279354244 -857.088294650475 -0.000015296231 -857.088294455055 0.000000195420 -857.088294754939 -0.000000299885 -857.088294797680 -0.000000042741 -857.088294807806 -0.000000010125 -857.088294808266 -0.000000000460 -857.088294808344 -0.000000000078 -857.088294808341 0.000000000004 -857.088294808 9 8.528404289080e+02 -4.822693094729e+03 1.698965105363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359207435. IVT= 181460 IEndB= 181460 NGot= 2818572288 MDV= 2465527934 LenX= 2465527934 LenY= 2465474593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.709685 -14.016114 -13.995096 -13.963709 -9.982585 -9.965230 -9.963192 -9.941393 -9.941021 -9.940362 -9.929263 -9.929195 -9.927978 -9.926738 -9.925842 -9.923138 -9.922661 -9.916588 -9.911022 -9.908940 -0.921800 -0.885391 -0.820303 -0.795236 -0.785446 -0.783730 -0.745521 -0.708349 -0.693829 -0.677293 -0.648330 -0.612652 -0.589209 -0.574509 -0.560900 -0.540869 -0.510839 -0.502168 -0.500557 -0.474554 -0.452684 -0.441562 -0.430902 -0.427753 -0.423194 -0.405559 -0.403408 -0.395101 -0.387176 -0.383337 -0.370775 -0.364726 -0.354790 -0.348915 -0.342259 -0.336347 -0.332058 -0.325356 -0.314293 -0.311620 -0.308423 -0.292032 -0.284194 -0.246187 -0.241666 -0.227687 -0.205798 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0.938861 0.952795 0.956343 0.961634 0.970913 0.975218 0.986042 0.997868 1.009816 1.027833 1.057604 1.070006 1.085686 1.100957 1.125448 1.129851 1.148005 1.163539 1.164978 1.195232 1.200359 1.240730 1.269193 1.281846 1.292898 1.320580 1.360223 1.399135 1.448921 1.458000 1.499729 1.528833 1.738092 22.249789 22.404041 22.497419 22.529124 22.539164 22.551569 22.573161 22.603060 22.634589 22.637063 22.664600 22.671978 22.706287 22.740959 22.761070 22.776140 31.469348 31.540665 31.564912 41.592012 29.117994 22.044895 22.044324 22.050286 15.956494 15.953410 15.953662 15.953049 15.953001 15.952826 15.955851 15.954293 15.955892 15.954191 15.953000 15.954087 15.955144 15.953786 15.958398 15.959970 2.406201 1.815140 2.065345 1.522823 1.766245 1.712915 1.577306 1.643072 1.696228 1.706566 1.612524 1.596897 1.642688 1.504947 1.462453 1.533371 1.542674 1.542521 1.257716 1.223833 1.408443 1.332879 1.285893 1.332136 1.378190 1.382363 1.277439 1.022962 1.492680 1.333077 1.197017 1.556986 1.228808 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.70968 -14.01611 -13.99510 -13.96371 -9.98259 -9.96523 -9.96319 -9.94139 -9.94102 -9.94036 -9.92926 -9.92919 -9.92798 -9.92674 -9.92584 -9.92314 -9.92266 -9.91659 -9.91102 -9.90894 -0.92180 -0.88539 -0.82030 -0.79524 -0.78545 -0.78373 -0.74552 -0.70835 -0.69383 -0.67729 -0.64833 -0.61265 -0.58921 -0.57451 -0.56090 -0.54087 -0.51084 -0.50217 -0.50056 -0.47455 -0.45268 -0.44156 -0.43090 -0.42775 -0.42319 -0.40556 -0.40341 -0.39510 -0.38718 -0.38334 -0.37077 -0.36473 -0.35479 -0.34892 -0.34226 -0.33635 -0.33206 -0.32536 -0.31429 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0.09687 -0.02434 0.04029 -0.31566 -0.14035 0.01604 0.12824 -0.16940 -0.05928 -0.00344 0.00066 0.00060 -0.00841 0.00132 0.00058 -0.00523 -0.00230 0.04214 0.02272 0.00227 0.00274 -0.00464 0.00279 -0.00031 0.00196 -0.06706 0.00009 -0.00409 -0.00134 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13250 0.85922 0.96862 0.86162 1.08715 1.22320 1.06988 0.27869 0.42048 0.40520 1.15964 0.83037 0.86861 0.79104 1.07131 0.99503 0.88601 0.19506 0.07215 0.28672 1.15918 0.83106 0.82581 0.73050 1.01415 0.98080 1.11292 0.17558 0.12204 0.42600 1.15929 0.83125 0.83072 0.76196 0.93005 0.98996 1.15949 0.18789 0.23793 0.48775 1.17437 0.81368 0.75849 0.44615 0.93177 0.85444 0.78588 -0.02550 0.15112 0.20298 1.17434 0.81386 0.75719 0.39835 0.91653 0.90806 0.79086 -0.25818 -0.13405 0.17142 1.17436 0.81377 0.75177 0.49464 0.89234 0.91132 0.79296 -0.11735 -0.08231 0.19251 1.17433 0.81386 0.75723 0.41128 0.91673 0.90814 0.79259 -0.20763 -0.13969 0.16971 1.17438 0.81383 0.75185 0.62021 0.94095 0.91420 0.75209 0.15871 0.11520 0.21981 1.17438 0.81381 0.76582 0.39917 0.87244 0.91656 0.79031 0.14081 -0.01630 0.17793 1.17438 0.81402 0.75417 0.56047 0.94618 0.89519 0.77048 0.16414 0.11182 0.22758 1.17441 0.81395 0.75598 0.60990 0.96362 0.90249 0.73474 0.12511 0.08220 0.19817 1.17450 0.81392 0.78422 0.25320 0.88175 0.85169 0.76318 0.07286 0.11378 0.16734 1.17440 0.81410 0.75374 0.54609 0.91730 0.92478 0.76808 -0.04695 0.16172 0.23303 1.17438 0.81403 0.75361 0.55186 0.92080 0.91505 0.77657 0.13191 0.11787 0.22867 1.17432 0.81425 0.73538 0.61273 0.83859 0.89484 0.90181 0.14067 0.10833 0.13812 1.17439 0.81400 0.75565 0.54127 0.94586 0.89433 0.77138 0.09228 0.12224 0.21906 1.17441 0.81413 0.75453 0.54555 0.93211 0.90286 0.76885 0.10908 0.03136 0.21693 1.17437 0.81432 0.73505 0.60509 0.82772 0.89223 0.89446 0.09673 0.17075 0.16484 1.17443 0.81412 0.75751 0.54707 0.91299 0.92183 0.76324 -0.04814 0.14299 0.22994 0.51414 0.23136 0.51487 0.24546 0.50599 0.20509 0.51496 0.24853 0.51476 0.24640 0.50966 0.25863 0.51312 0.26020 0.51264 0.22959 0.46245 0.16492 0.51669 0.28396 0.51375 0.26221 0.51507 0.25041 0.51474 0.24961 0.50329 0.22229 0.50228 0.23027 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N 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 -0.306572 -0.155947 -0.378053 -0.576285 -0.093389 0.461632 0.175984 0.403459 -0.461233 -0.034935 -0.418435 -0.360568 0.123545 -0.246273 -0.384759 -0.359033 -0.330467 -0.249798 -0.375556 -0.215986 0.254495 0.239671 0.288918 0.236508 0.238842 0.231710 0.226682 0.257767 0.372636 0.199342 0.224044 0.234524 0.235654 0.274421 0.267456 0.00000 -2.20458247e+00 3.34654278e-01 -2.79180832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6035 0.8506 -0.7096 5.7119 -109.3145 -102.5140 -119.5403 9.0392 -5.3474 2.9642 1.1418 7.9423 -9.0841 9.0392 -5.3474 2.9642 -155.2803 22.8895 -58.0748 -60.2204 67.4022 -33.7405 -23.2242 21.8518 -40.4070 -35.3977 -5025.3455 -2610.0131 -487.2167 146.1047 72.0186 -150.1119 -243.9342 260.7256 -336.8270 -1353.3855 -1053.0982 -545.3954 -182.7726 -46.9409 -45.0136 0 -857.0882948 9.562E-9 2.506E-5 0.8488796,5.9048899,-6.7537695,6.7204288,-3.9756361,2.2037926 C01 [X(C16H15N3O1)] -2.2045825 0.3346543 -0.2791808 @ -0.000045965 0.000001190 0.000012113 0.000015253 0.000038645 0.000001923 -0.000024609 0.000029855 -0.000014709 -0.000050954 -0.000045818 0.000075187 0.000022353 -0.000028167 0.000002487 -0.000020443 -0.000009897 -0.000022209 -0.000049000 -0.000074565 -0.000016839 0.000013010 0.000004189 -0.000004672 -0.000003895 0.000000262 0.000008527 -0.000018334 -0.000016515 -0.000009663 -0.000013337 0.000003274 0.000029639 -0.000015243 0.000053125 0.000020577 0.000079490 0.000023712 0.000007670 0.000025835 0.000007050 0.000011977 0.000002754 -0.000000013 -0.000004194 -0.000014383 -0.000018799 0.000037612 0.000006512 -0.000007736 -0.000004564 -0.000001689 -0.000001335 -0.000007119 0.000024662 0.000017283 0.000000673 0.000000911 -0.000001553 -0.000007482 0.000002232 0.000001446 -0.000001868 0.000005564 0.000000844 -0.000005661 0.000006080 -0.000020470 0.000003621 0.000008901 0.000005434 0.000002090 -0.000001053 0.000004914 -0.000006971 -0.000011942 0.000009174 0.000005645 -0.000004260 -0.000018050 0.000002425 -0.000005222 0.000003917 -0.000003029 0.000015217 0.000000740 0.000012289 -0.000026789 -0.000004833 -0.000023471 -0.000018896 -0.000022487 -0.000024353 0.000001294 0.000000496 -0.000008776 -0.000002595 0.000002577 -0.000009948 0.000027558 0.000085299 -0.000066625 0.000070982 -0.000023185 0.000007698 250.19069999999988 AuxInfo=1/0/N:18,20,14,15,11,12,17,19,16,9,8,6,7,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:35O1N2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s2s8;s6;s7;s1s3s7;s11s12;s8;s3;s10;s15;s4s16;s17s18;s9;s11;s12;s14;s15;s16;s16;s17;s3;s19;s19;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000150558 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:18,20,14,15,11,12,17,19,16,9,8,6,7,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:35O1N2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s2s8;s6;s7;s1s3s7;s11s12;s8;s3;s10;s15;s4s16;s17s18;s9;s11;s12;s14;s15;s16;s16;s17;s3;s19;s19;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15535.inp" -scrdir="/scratch/" chk=000150558-Freq.chk nprocshared=12 mem=21GB #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 000150558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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| 0.000113 0.000042 0.092151 0.029182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.491935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1413.7992810176 230 540 230 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,20,14,15,11,12,17,19,16,9,8,6,7,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:35O1N2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s2s8;s6;s7;s1s3s7;s11s12;s8;s3;s10;s15;s4s16;s17s18;s9;s11;s12;s14;s15;s16;s16;s17;s3;s19;s19;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.306322 0.000000 2.334804 2.695930 0.000000 4.575563 6.138470 3.784531 0.000000 3.784654 1.373549 2.974838 6.636457 0.000000 4.944082 2.471041 4.434312 8.073460 1.464715 0.000000 2.434350 2.452847 2.459183 6.007319 1.454699 2.511757 0.000000 6.556363 2.477230 5.172206 8.504201 2.836140 2.460848 4.290655 0.000000 6.214432 2.844711 5.326180 8.878748 2.472767 1.415296 3.794161 1.414162 0.000000 5.675720 1.369588 3.960303 7.140041 2.375957 2.814755 3.709398 1.458581 2.456150 0.000000 5.094377 3.770616 5.224935 8.811919 2.511778 1.437393 2.879791 3.785708 2.492798 4.251195 0.000000 2.782025 3.710255 3.700100 6.988204 2.454722 2.830656 1.398365 5.098265 4.245592 4.830673 2.445682 0.000000 1.278693 3.032732 1.373156 4.606958 2.647571 3.953470 1.522281 5.334984 5.118410 4.402236 4.396111 2.474026 0.000000 4.211497 4.238805 4.934251 8.341869 2.865264 2.450328 2.479909 4.911063 3.753097 5.062634 1.390322 1.431202 3.826613 0.000000 7.964017 3.767050 6.439995 9.575728 4.272846 3.798768 5.727536 1.439002 2.511018 2.499098 5.003545 6.518716 6.724931 6.230029 0.000000 2.851299 4.014661 1.465838 2.471395 4.437517 5.898963 3.840796 6.473118 6.749606 5.153650 6.666764 4.951679 2.479375 6.274555 7.652016 0.000000 6.508934 2.417943 4.451939 7.066933 3.683120 4.252735 4.869873 2.493704 3.766933 1.437992 5.689128 6.108435 5.240591 6.464500 2.853974 5.342052 0.000000 8.532331 4.226036 6.716036 9.492040 5.073837 4.917000 6.493652 2.456980 3.768474 2.856808 6.226761 7.466378 7.257863 7.366500 1.391276 7.746321 2.461934 0.000000 3.535547 4.778918 2.509676 1.475909 5.221222 6.639613 4.639488 7.146729 7.456720 5.833944 7.389208 5.674617 3.336963 6.981172 8.272719 1.550298 5.924504 8.304816 0.000000 7.882528 3.691042 5.843892 8.307271 4.831529 5.097580 6.127287 2.847175 4.260144 2.456175 6.513660 7.286111 6.609035 7.464506 2.455101 6.695898 1.392283 1.439143 7.219771 0.000000 7.116235 3.942102 6.388698 9.950580 3.472202 2.174958 4.682138 2.178525 1.097405 3.460863 2.724045 4.893562 6.086777 4.106923 2.760755 7.824419 4.665363 4.142941 8.517605 4.926201 0.000000 6.161151 4.654296 6.303765 9.890444 3.499461 2.188915 3.976377 4.132922 2.723981 4.900861 1.096606 3.448679 5.492304 2.169431 5.134127 7.752291 6.320161 6.460942 8.458077 6.967970 2.493915 0.000000 2.343164 4.576145 3.942700 6.823301 3.432532 3.926263 2.127529 6.161425 5.341015 5.788800 3.441569 1.095721 2.578997 2.205652 7.589862 4.965907 6.994086 8.495316 5.629981 8.230268 5.976582 4.361722 0.000000 4.810119 5.333352 5.867493 9.127459 3.959817 3.448665 3.456039 5.895170 4.650195 6.138017 2.162093 2.187414 4.660770 1.094897 7.158018 7.139041 7.548531 8.350326 7.809597 8.518888 4.822792 2.510117 2.532980 0.000000 8.705996 4.659093 7.354710 10.584764 4.935520 4.162315 6.370654 2.190394 2.754128 3.488767 5.148380 6.982944 7.505759 6.476585 1.096598 8.624673 3.950566 2.166448 9.249168 3.455667 2.548800 5.042426 8.075494 7.300565 0.000000 2.501760 4.750484 2.092594 2.701207 4.942459 6.362909 4.083711 7.218169 7.347542 5.971205 6.949498 4.975454 2.599956 6.367219 8.459034 1.105896 6.275439 8.639619 2.176446 7.640635 8.390632 8.043349 4.774354 7.122215 9.391901 0.000000 3.834410 4.202269 2.112157 2.701252 4.882751 6.333414 4.534497 6.549930 7.017346 5.152429 7.245127 5.742165 3.328269 6.996569 7.602931 1.104293 5.079303 7.525312 2.175341 6.360901 8.108404 8.305562 5.856784 7.913835 8.626028 1.794056 0.000000 6.196489 2.623473 3.962881 6.174758 3.994883 4.865923 4.937574 3.476478 4.630948 2.177762 6.270694 6.279531 4.979872 6.858166 3.948387 4.606241 1.094517 3.465077 5.148985 2.175795 5.605369 7.021156 7.046950 7.953058 5.044954 5.585677 4.212599 0.000000 3.226919 1.806030 1.043380 4.405434 2.482868 3.921742 2.528737 4.260390 4.597433 2.970287 4.944970 3.913076 2.050503 4.939623 5.466676 2.213234 3.410040 5.683141 3.108879 4.802264 5.687766 5.971610 4.410515 5.965411 6.419115 3.021400 2.470309 2.974250 0.000000 4.263255 4.494203 2.784801 2.104150 5.142109 6.513975 4.848966 6.693592 7.156299 5.362208 7.409280 5.999051 3.784124 7.190653 7.704698 2.179269 5.287360 7.625443 1.106352 6.502440 8.215624 8.436663 6.130185 8.090352 8.702752 3.086657 2.493722 4.488178 3.021442 0.000000 3.059229 4.915604 2.700241 2.187317 5.094623 6.433983 4.330323 7.248266 7.372640 6.060678 7.011498 5.172552 3.078830 6.476826 8.453683 2.170079 6.367968 8.640426 1.114012 7.683124 8.384480 8.068289 5.021115 7.218575 9.361356 2.528743 3.080821 5.732757 3.409271 1.789220 0.000000 9.626970 5.320737 7.787096 10.449520 6.150709 5.903982 7.578761 3.453391 4.667340 3.951748 7.156673 8.521313 8.352028 8.351560 2.161704 8.775883 3.443208 1.095153 9.301902 2.194788 4.863408 7.286856 9.561787 9.304171 2.502945 9.684237 8.503754 4.359749 6.749595 8.577306 9.664330 0.000000 8.606997 4.574477 6.444519 8.508743 5.801202 6.166499 7.027276 3.942513 5.355623 3.450535 7.590375 8.245613 7.353115 8.503228 3.437503 7.109827 2.159018 2.193698 7.558962 1.095482 6.005011 8.062171 9.149423 9.568326 4.349392 8.087754 6.640840 2.512981 5.426385 6.774200 8.132739 2.511900 0.000000 5.397789 6.763689 4.590522 1.023540 7.310082 8.716722 6.746569 9.039306 9.464962 7.682483 9.477838 7.722667 5.412224 9.042506 10.048291 3.384302 7.521914 9.899286 2.117872 8.693707 10.526505 10.537695 7.572299 9.825426 11.060144 3.704721 3.568717 6.615748 5.117287 2.371335 2.650462 10.816967 8.825904 0.000000 4.440484 6.681467 4.127112 1.025044 7.029969 8.461928 6.221120 9.114538 9.378054 7.780888 9.075828 7.063577 4.737237 8.465973 10.256464 2.778014 7.817669 10.251957 2.107755 9.101480 10.437897 10.166502 6.748834 9.170006 11.243821 2.579899 3.123419 6.955447 4.907957 2.990044 2.514988 11.237717 9.350891 1.697045 0.000000 C16H15N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,20,14,15,11,12,17,19,16,9,8,6,7,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:35O1N2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s2s8;s6;s7;s1s3s7;s11s12;s8;s3;s10;s15;s4s16;s17s18;s9;s11;s12;s14;s15;s16;s16;s17;s3;s19;s19;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4497242 0.2337510 0.1568804 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9921 LenP2D= 32005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.64D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.783435043457 -856.765241036714 0.018194006743 -856.622552316568 0.142688720146 -856.910080136111 -0.287527819543 -856.978958708568 -0.068878572456 -857.058900160682 -0.079941452114 -857.085025154821 -0.026124994140 -857.085513230880 -0.000488076059 -857.087724717558 -0.002211486678 -857.088072036813 -0.000347319255 -857.088141068966 -0.000069032153 -857.088150887933 -0.000009818968 -857.088333066910 -0.000182178977 -857.088332597380 0.000000469530 -857.088333518277 -0.000000920897 -857.088333585908 -0.000000067631 -857.088333679565 -0.000000093657 -857.088333687447 -0.000000007883 -857.088333687746 -0.000000000299 -857.088333687796 -0.000000000049 -857.088333687821 -0.000000000025 -857.088333688 21 8.528402104378e+02 -4.822692711845e+03 1.698964886702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359207815. IVT= 181840 IEndB= 181840 NGot= 2818572288 MDV= 2465527554 LenX= 2465527554 LenY= 2465474213 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036384. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 9.53D+02 1.64D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.88D+02 3.03D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.22D+00 9.23D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.58D-04 1.82D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.22D-07 2.93D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.59D-11 2.85D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.41D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.844 35.093 283.623 -9.810 7.869 89.561 558.525 102.457 649.408 -31.842 28.997 140.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2394.800S Sat Sep 2 22:56:25 2017 -18.70968 -14.01612 -13.99511 -13.96372 -9.98258 -9.96523 -9.96320 -9.94139 -9.94102 -9.94036 -9.92927 -9.92920 -9.92799 -9.92674 -9.92584 -9.92314 -9.92266 -9.91659 -9.91102 -9.90894 -0.92180 -0.88540 -0.82031 -0.79524 -0.78545 -0.78373 -0.74552 -0.70835 -0.69383 -0.67729 -0.64833 -0.61265 -0.58921 -0.57451 -0.56090 -0.54087 -0.51084 -0.50217 -0.50056 -0.47456 -0.45269 -0.44156 -0.43091 -0.42775 -0.42320 -0.40556 -0.40341 -0.39510 -0.38717 -0.38334 -0.37078 -0.36473 -0.35479 -0.34892 -0.34226 -0.33635 -0.33206 -0.32536 -0.31429 -0.31162 -0.30843 -0.29203 -0.28420 -0.24619 -0.24167 -0.22769 -0.20580 -0.19584 -0.18709 -0.16542 -0.12131 -0.06599 -0.06081 -0.03452 -0.00407 0.02871 0.07008 0.08297 0.08865 0.09090 0.09755 0.09955 0.11685 0.12291 0.12471 0.12655 0.13157 0.13620 0.14201 0.14532 0.16282 0.16461 0.17896 0.18282 0.19021 0.19166 0.20172 0.20737 0.21139 0.21681 0.22144 0.22413 0.22755 0.23931 0.24445 0.24966 0.26290 0.26376 0.26810 0.27465 0.28209 0.29142 0.29572 0.29826 0.30304 0.30764 0.31424 0.32265 0.32809 0.34175 0.34391 0.34919 0.35323 0.35484 0.35567 0.36171 0.36768 0.36867 0.37146 0.38273 0.38312 0.39098 0.39514 0.40450 0.40981 0.41372 0.42495 0.42962 0.43872 0.45039 0.45114 0.46634 0.47052 0.47789 0.48839 0.50557 0.51149 0.51890 0.53366 0.53801 0.56123 0.56619 0.57015 0.57630 0.59556 0.60255 0.60602 0.61096 0.61732 0.65068 0.66306 0.67959 0.68783 0.68951 0.70124 0.73672 0.75867 0.77939 0.79778 0.81258 0.81883 0.83220 0.86311 0.89972 0.90654 0.91577 0.92464 0.93886 0.95282 0.95635 0.96165 0.97092 0.97520 0.98604 0.99791 1.00983 1.02783 1.05763 1.07005 1.08572 1.10097 1.12547 1.12984 1.14802 1.16354 1.16499 1.19526 1.20037 1.24076 1.26922 1.28186 1.29291 1.32060 1.36024 1.39914 1.44893 1.45801 1.49972 1.52881 1.73807 22.24979 22.40404 22.49742 22.52913 22.53916 22.55156 22.57316 22.60306 22.63459 22.63706 22.66459 22.67198 22.70628 22.74096 22.76107 22.77614 31.46934 31.54065 31.56490 41.59202 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N 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 -0.306601 -0.155938 -0.378142 -0.576328 -0.093087 0.461367 0.175935 0.403151 -0.461042 -0.035087 -0.418306 -0.360549 0.123563 -0.246258 -0.384650 -0.359061 -0.330288 -0.249836 -0.375517 -0.215948 0.254454 0.239627 0.288935 0.236485 0.238823 0.231736 0.226708 0.257723 0.372674 0.199344 0.224024 0.234552 0.235641 0.274433 0.267464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C C C C C C C C C C -0.306601 -0.155938 -0.005468 -0.034430 -0.093087 0.461367 0.175935 0.403151 -0.206588 -0.035087 -0.178679 -0.071615 0.123563 -0.009773 -0.145827 0.099383 -0.072565 -0.015284 0.047850 0.019693 0.00000 -2.13588390e+00 -3.91863929e-01 5.78272176e-01 2.76843957e+02 3.50927424e+01 2.83623243e+02 -9.81013248e+00 7.86930635e+00 8.95610505e+01 -5.1419 -0.0006 -0.0005 0.0005 3.5984 7.7068 27.3288 41.7414 65.7677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2952 41.7345 65.7641 83.6675 88.7463 103.0907 122.6071 172.4340 206.3235 230.2216 247.8273 281.9929 285.4931 320.0272 328.3807 344.3639 399.3103 408.4051 475.1734 476.4036 499.7371 522.3567 528.9576 545.6166 586.4687 612.9427 618.7349 638.3067 665.8533 719.2727 734.7792 751.7403 770.6640 770.8148 790.7251 817.4727 828.3639 851.8871 871.2879 906.3061 909.2694 929.1817 947.8240 959.8244 962.4862 973.4540 996.7077 1005.4112 1011.5111 1037.4704 1066.0012 1076.3543 1101.8610 1127.3569 1162.1972 1173.0634 1184.7521 1190.4068 1208.1647 1242.0555 1260.5466 1262.3750 1275.8195 1300.4708 1310.6433 1334.5093 1345.0456 1361.6679 1379.2345 1404.0186 1421.0823 1427.1574 1448.6335 1456.3115 1475.0050 1488.1813 1527.5497 1548.6589 1556.2268 1574.1700 1592.3148 1619.0379 1634.8473 1640.8474 2919.3593 3005.5438 3026.2939 3078.3354 3120.9219 3124.9282 3125.3581 3138.9240 3144.7558 3152.9219 3156.5657 3162.9556 3169.8301 3461.6373 3588.9246 3.7020 4.9286 5.5204 3.8793 2.3137 5.2769 3.9836 4.5466 1.5190 2.3833 4.5008 4.1178 3.4527 3.9804 4.7002 7.8277 4.2107 5.6912 2.8891 5.1982 3.7610 4.6137 6.3647 4.9358 3.5596 4.3706 1.4718 5.8089 6.0948 6.4744 2.9959 1.6722 1.7079 2.8324 2.0413 1.8948 2.5617 4.2882 1.5209 6.1434 1.1113 1.5356 1.8853 1.4162 4.7179 1.4149 1.3357 1.3790 2.2362 2.9623 2.2455 2.6259 2.7741 1.8057 1.2484 1.1716 1.5967 1.3876 1.8307 2.9669 1.2885 1.8273 2.3602 1.2014 2.6629 3.8458 1.2431 2.1523 1.3800 2.7551 3.8359 5.5877 1.1215 3.0657 2.9642 1.0864 5.8146 2.0348 6.8474 5.1654 4.8495 6.5941 6.0814 1.0987 1.0687 1.0605 1.0910 1.1058 1.0920 1.0878 1.0878 1.0884 1.0908 1.0880 1.0932 1.0982 1.1005 1.0451 1.0975 0.0016 0.0051 0.0141 0.0160 0.0107 0.0330 0.0353 0.0796 0.0381 0.0744 0.1629 0.1929 0.1658 0.2402 0.2986 0.5469 0.3956 0.5593 0.3843 0.6951 0.5534 0.7417 1.0492 0.8657 0.7213 0.9675 0.3320 1.3945 1.5921 1.9735 0.9530 0.5568 0.5977 0.9915 0.7520 0.7460 1.0357 1.8335 0.6803 2.9731 0.5414 0.7811 0.9979 0.7687 2.5751 0.7900 0.7818 0.8213 1.3480 1.8786 1.5034 1.7924 1.9844 1.3521 0.9935 0.9499 1.3204 1.1585 1.5744 2.6967 1.2063 1.7157 2.2635 1.1972 2.6951 4.0353 1.3250 2.3513 1.5467 3.1999 4.5641 6.7054 1.3867 3.8308 3.7997 1.4176 7.9939 2.8753 9.7706 7.5414 7.2444 10.1840 9.5765 1.7429 5.3665 5.6442 5.8871 6.1737 6.2665 6.2584 6.2601 6.3180 6.3560 6.3722 6.4176 6.4734 6.5148 7.3786 8.3290 1.4394 2.3598 1.2153 1.5575 1.5997 4.8300 5.0824 0.2922 35.5617 26.9198 2.9657 0.6890 0.9488 23.8683 0.7331 11.1192 3.1417 1.2751 11.1943 18.0042 1.3189 6.9191 2.6726 19.8334 0.1997 55.4790 173.5990 2.0852 7.0301 13.5280 2.6871 80.4231 14.9086 2.3356 20.0525 0.9231 1.6111 5.9447 2.0342 2.4977 105.8204 22.1406 4.4786 0.1881 4.2942 12.2240 0.2369 3.1644 6.1079 11.2094 0.1436 9.9642 31.2556 8.8048 0.9406 0.8337 9.3893 6.0078 0.8311 17.4304 9.3427 0.6149 30.3677 1.8873 3.8694 12.2595 1.9614 7.3860 2.9373 8.0222 1.0614 17.0765 17.0847 25.8476 6.4658 5.4630 83.3673 253.0685 66.5441 16.2638 80.4922 90.3618 19.4971 35.3872 62.5976 51.4697 25.5355 31.2228 4.5219 0.4330 16.0434 4.4271 7.0077 534.7287 39.1589 27.1232 27.4472 0.4037 0.7501 8 7 7 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 0.00 -0.10 -0.02 -0.04 -0.03 0.02 -0.03 -0.08 0.04 0.19 0.21 -0.03 -0.01 -0.03 0.02 0.01 -0.01 0.01 0.00 -0.06 0.02 -0.04 0.02 -0.02 -0.01 0.02 -0.01 -0.05 0.00 0.00 0.03 -0.01 0.01 0.03 -0.06 0.03 -0.01 -0.08 0.01 0.05 -0.04 0.02 -0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.08 0.00 0.00 -0.08 0.05 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