Gaussian 09 GINC-KIMIK2029 CBGUSER 000134451 EM64L-G09RevD.01 12-Jul-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 262.20139999999986 0 1 AuxInfo=1/0/N:21,20,13,14,18,10,16,19,11,15,5,12,6,17,7,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:36ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s2s4s7;s3s4;s6;s7;s9;s10;s11s13;s12;s12;s1s15;s16;s17s18;s1;s20;s5;s5;s10;s11;s13;s14;s15;s16;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29245.inp" -scrdir="/scratch/" chk=000134451.chk nprocshared=4 mem=7GB #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 000134451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 2 2 2 3 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 17 20 3 5 8 9 8 9 6 22 23 7 10 8 11 12 13 24 14 25 15 16 14 26 27 17 28 18 29 19 19 30 31 21 32 33 34 35 36 1.3611 1.4268 1.3251 1.4493 1.3603 1.3459 1.3055 1.3858 1.5222 1.0918 1.0918 1.4207 1.381 1.4291 1.3772 1.4365 1.3986 1.084 1.3973 1.0839 1.3946 1.3946 1.41 1.0872 1.0871 1.3948 1.0876 1.3949 1.087 1.3949 1.3949 1.0861 1.0859 1.5139 1.0973 1.0955 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 3 3 5 2 8 2 2 2 6 6 22 5 5 7 6 6 8 2 2 4 3 3 4 6 6 13 7 7 14 9 9 15 10 10 14 11 11 13 12 12 17 12 12 18 1 1 15 16 16 19 17 17 18 1 1 1 21 21 32 20 20 20 34 34 35 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 5 8 8 9 9 6 22 23 22 23 23 7 10 10 8 11 11 4 7 7 4 12 12 13 24 24 14 25 25 15 16 16 14 26 26 13 27 27 17 28 28 18 29 29 15 19 19 19 30 30 18 31 31 21 32 33 32 33 33 34 35 36 35 36 36 117.0729 131.8871 113.3021 114.8108 99.203 101.18 99.2958 108.7849 108.7878 112.5539 112.5612 113.7574 110.9046 128.541 120.5544 106.3884 122.2317 131.3798 109.6956 108.6004 141.704 116.6193 122.3345 121.0462 117.7453 121.466 120.7886 117.1133 122.0089 120.8779 120.0071 119.95 120.0429 121.2039 119.523 119.2731 121.1514 119.568 119.2807 119.9805 121.4636 118.5558 119.98 122.1182 117.9017 120.0259 119.9754 119.9987 119.992 120.0033 120.0035 120.0059 122.3453 117.6268 109.0117 111.8472 109.1829 107.4174 109.7694 109.5822 110.9869 110.6023 110.6291 108.8009 108.8369 106.8682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 20 20 17 17 17 5 8 3 3 3 8 8 8 3 3 5 5 2 2 9 9 8 8 2 2 22 22 23 23 5 5 10 10 5 5 7 7 6 6 11 11 6 6 8 8 3 3 4 4 6 6 24 24 7 7 25 25 9 9 16 16 9 9 15 15 10 10 26 26 12 12 28 28 12 12 29 29 1 1 15 15 16 16 30 30 1 1 1 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 17 17 20 20 20 3 3 5 5 5 5 5 5 8 8 8 8 9 9 8 8 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 15 19 21 32 33 9 9 6 22 23 6 22 23 4 7 4 7 4 12 2 7 3 12 7 10 7 10 7 10 8 11 8 11 13 24 13 24 2 4 2 4 14 25 14 25 15 16 15 16 14 26 14 26 13 27 13 27 17 28 17 28 18 29 18 29 11 27 11 27 1 19 1 19 19 30 19 30 18 31 18 31 17 31 17 31 34 35 36 34 35 36 34 35 36 149.9585 -29.9993 -150.6022 -31.9664 89.4869 179.9863 -0.008 179.9919 62.2043 -62.2112 -0.0138 -117.8015 117.7831 0.0058 179.995 -179.9895 -0.0003 0.008 179.9682 -0.0005 -179.984 -0.005 -179.9657 0.0234 -179.9948 114.9402 -65.078 -114.8995 65.0823 -0.025 -179.991 179.9916 0.0256 -179.9973 0.0012 -0.0171 179.9814 0.0157 179.9993 179.9774 -0.039 -0.0032 179.9798 -179.9597 0.0232 179.9324 -0.0017 -0.1091 179.9567 -0.0123 -179.9947 179.9892 0.0068 -0.0265 179.9908 179.9904 0.0077 -179.9455 0.0722 -0.0114 -179.9937 179.9406 0.0374 0.0064 -179.8968 0.0352 -179.9821 -179.9824 0.0004 -179.9475 0.0103 0.0353 179.9931 -0.0003 -179.6037 179.9069 0.3035 179.9536 -1.7941 -0.0042 178.248 -0.0008 -178.3342 179.6026 1.2692 -179.4017 -58.54 59.6731 59.2251 -179.9132 -61.7001 -59.8541 61.0076 179.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10047 LenP2D= 32189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.40D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00537 0.01031 0.01420 0.01595 0.01610 0.01913 0.01919 0.01953 0.01991 0.02016 0.02033 0.02061 0.02068 0.02112 0.02155 0.02156 0.02157 0.02159 0.02159 0.02160 0.02197 0.02231 0.02250 0.02269 0.02345 0.04920 0.05294 0.05422 0.05631 0.05758 0.05786 0.06972 0.08176 0.08987 0.11043 0.13574 0.15227 0.15544 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16046 0.16071 0.16081 0.21108 0.21995 0.22005 0.22590 0.22708 0.23396 0.23531 0.24040 0.24538 0.24959 0.24995 0.25024 0.25084 0.28680 0.29429 0.31147 0.32381 0.33978 0.34116 0.34242 0.34325 0.34421 0.34602 0.34638 0.35096 0.35141 0.35154 0.35191 0.35265 0.35446 0.35517 0.35563 0.35783 0.37033 0.38708 0.40349 0.41326 0.42135 0.42840 0.42913 0.43028 0.43714 0.45709 0.46304 0.46504 0.46633 0.47411 0.47797 0.48335 0.50075 0.52566 0.54187 0.57187 0.68219 RFO step: Lambda=-2.86189589D-07. 1 2 3 0.00119077 0.00000269 0.00000000 0.00000128 0.00000044 0.00000044 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 D94 2.65454 2.78704 2.60684 2.77520 2.62363 2.61959 2.55437 2.65823 2.90345 2.08811 2.08809 2.70994 2.65078 2.76048 2.66170 2.77806 2.68238 2.07071 2.67355 2.06769 2.67053 2.69087 2.67704 2.06992 2.06975 2.67307 2.06618 2.65717 2.06683 2.67957 2.67633 2.07083 2.06701 2.88477 2.09753 2.09751 2.08878 2.08501 2.08494 2.05634 2.33747 1.94804 1.99767 1.76476 1.79792 1.74840 1.93893 1.93908 1.97019 1.97019 1.89470 1.92952 2.25268 2.10099 1.86873 2.11229 2.30216 1.91342 1.88046 2.48930 2.00064 2.13367 2.14887 2.07066 2.11368 2.09885 2.06448 2.10210 2.11660 2.08328 2.10598 2.09392 2.10912 2.08694 2.08713 2.10883 2.08836 2.08600 2.09467 2.09594 2.09258 2.08392 2.08467 2.11459 2.01038 2.17109 2.10171 2.11572 2.08906 2.07841 2.07644 2.11853 2.08822 1.86268 1.91142 1.91195 1.94151 1.94190 1.89412 1.92302 1.93024 1.93047 1.89482 1.89490 1.88942 3.14100 0.00033 -3.13940 -1.03593 1.03956 -3.14097 -0.00044 3.14101 1.05505 -1.05616 0.00050 -2.08546 2.08652 -0.00004 -3.14137 3.14072 -0.00061 0.00079 3.14109 0.00049 -3.14152 -0.00083 -3.14112 -0.00019 3.14125 2.06286 -1.07887 -2.06342 1.07802 -0.00014 3.14127 3.14159 -0.00019 -3.14127 0.00031 0.00016 -3.14144 0.00044 -3.14074 -3.14094 0.00106 0.00006 -3.14144 3.14141 -0.00009 -3.13785 0.00299 0.00235 -3.14000 -0.00001 3.14156 -3.14159 -0.00002 0.00010 -3.14155 -3.14158 -0.00005 3.14021 -0.00051 -0.00063 -3.14135 -3.14095 0.00056 -0.00012 3.14140 -0.00013 3.14153 3.14149 -0.00004 -3.13967 0.00104 0.00105 -3.14142 0.00047 -3.14119 -3.14105 0.00048 3.13993 -0.00195 -0.00070 3.14061 -0.00006 -3.14137 -3.14159 0.00028 -3.13795 -1.04300 1.05004 1.06115 -3.12708 -1.03404 -1.05301 1.04194 3.13498 0.00019 0.00007 0.00006 -0.00005 0.00007 0.00002 0.00005 0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00017 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00000 -0.00004 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00018 0.00032 0.00018 -0.00006 0.00004 0.00006 0.00004 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00000 0.00004 0.00000 0.00001 -0.00003 -0.00008 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00007 -0.00005 -0.00015 -0.00002 0.00005 0.00004 0.00004 0.00007 0.00006 -0.00024 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00004 -0.00001 0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00005 -0.00003 0.00009 -0.00002 -0.00010 0.00012 -0.00022 0.00019 0.00003 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-0.00001 0.00019 0.00004 0.00019 0.00004 0.00000 -0.00006 0.00000 -0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00053 -0.00026 -0.00039 -0.00012 -0.00011 -0.00011 -0.00005 -0.00005 0.00044 0.00047 0.00015 0.00018 0.00004 0.00001 0.00004 0.00001 -0.00143 -0.00147 -0.00138 -0.00177 -0.00180 -0.00171 -0.00134 -0.00138 -0.00129 2.65486 2.78711 2.60692 2.77509 2.62387 2.61966 2.55449 2.65833 2.90327 2.08818 2.08816 2.70983 2.65075 2.76045 2.66179 2.77803 2.68237 2.07072 2.67347 2.06771 2.67063 2.69092 2.67704 2.06991 2.06975 2.67299 2.06615 2.65708 2.06683 2.67969 2.67622 2.07087 2.06696 2.88483 2.09756 2.09756 2.08884 2.08496 2.08491 2.05697 2.33749 1.94809 1.99761 1.76469 1.79790 1.74847 1.93900 1.93914 1.97037 1.97038 1.89418 1.92955 2.25261 2.10103 1.86877 2.11225 2.30216 1.91336 1.88038 2.48944 2.00073 2.13360 2.14886 2.07066 2.11367 2.09885 2.06450 2.10200 2.11669 2.08323 2.10595 2.09401 2.10910 2.08685 2.08724 2.10884 2.08824 2.08611 2.09452 2.09583 2.09284 2.08390 2.08438 2.11490 2.01031 2.17112 2.10176 2.11571 2.08903 2.07845 2.07646 2.11816 2.08856 1.86290 1.91152 1.91204 1.94165 1.94161 1.89387 1.92308 1.93015 1.93026 1.89481 1.89493 1.88965 3.13888 -0.00207 -3.13702 -1.03320 1.04210 -3.14064 -0.00007 3.14100 1.05476 -1.05588 0.00044 -2.08580 2.08675 0.00012 -3.14136 3.14091 -0.00057 -0.00001 3.14085 -0.00012 3.14130 0.00008 -3.14077 -0.00015 3.14128 2.06311 -1.07866 -2.06358 1.07785 -0.00016 3.14121 3.14158 -0.00023 -3.14124 0.00033 0.00017 -3.14145 0.00043 -3.14099 -3.14091 0.00086 0.00010 -3.14141 3.14141 -0.00010 -3.13800 0.00284 0.00280 -3.13955 0.00001 3.14155 -3.14156 -0.00002 0.00009 -3.14157 -3.14159 -0.00006 3.14040 -0.00046 -0.00044 -3.14131 -3.14096 0.00050 -0.00012 3.14134 -0.00014 3.14151 3.14150 -0.00003 -3.14020 0.00078 0.00067 -3.14154 0.00036 -3.14130 -3.14110 0.00042 3.14037 -0.00148 -0.00055 3.14079 -0.00002 -3.14136 -3.14155 0.00030 -3.13938 -1.04446 1.04867 1.05939 -3.12888 -1.03575 -1.05436 1.04056 3.13369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000026 0.008933 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.518525e-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 2 2 2 3 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 17 20 3 5 8 9 8 9 6 22 23 7 10 8 11 12 13 24 14 25 15 16 14 26 27 17 28 18 29 19 19 30 31 21 32 33 34 35 36 1.4047 1.4748 1.3795 1.4686 1.3884 1.3862 1.3517 1.4067 1.5364 1.105 1.105 1.434 1.4027 1.4608 1.4085 1.4701 1.4195 1.0958 1.4148 1.0942 1.4132 1.4239 1.4166 1.0954 1.0953 1.4145 1.0934 1.4061 1.0937 1.418 1.4163 1.0958 1.0938 1.5266 1.11 1.11 1.1053 1.1033 1.1033 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 3 3 5 2 8 2 2 2 6 6 22 5 5 7 6 6 8 2 2 4 3 3 4 6 6 13 7 7 14 9 9 15 10 10 14 11 11 13 12 12 17 12 12 18 1 1 15 16 16 19 17 17 18 1 1 1 21 21 32 20 20 20 34 34 35 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 5 8 8 9 9 6 22 23 22 23 23 7 10 10 8 11 11 4 7 7 4 12 12 13 24 24 14 25 25 15 16 16 14 26 26 13 27 27 17 28 28 18 29 29 15 19 19 19 30 30 18 31 31 21 32 33 32 33 33 34 35 36 35 36 36 117.8199 133.9273 111.6145 114.4582 101.113 103.0131 100.1757 111.0926 111.1011 112.8834 112.8835 108.5583 110.5532 129.0688 120.378 107.0702 121.0255 131.9043 109.6311 107.7426 142.6262 114.6282 122.2503 123.1214 118.6399 121.105 120.2551 118.2863 120.4417 121.272 119.3634 120.6639 119.9728 120.8435 119.573 119.5835 120.8269 119.6542 119.5189 120.0157 120.0885 119.8958 119.3999 119.443 121.1572 115.1865 124.3944 120.419 121.2216 119.6945 119.0838 118.971 121.3828 119.6462 106.7236 109.5164 109.5465 111.2404 111.2628 108.525 110.1807 110.5948 110.608 108.5655 108.5695 108.2557 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 20 20 17 17 17 5 8 3 3 3 8 8 8 3 3 5 5 2 2 9 9 8 8 2 2 22 22 23 23 5 5 10 10 5 5 7 7 6 6 11 11 6 6 8 8 3 3 4 4 6 6 24 24 7 7 25 25 9 9 16 16 9 9 15 15 10 10 26 26 12 12 28 28 12 12 29 29 1 1 15 15 16 16 30 30 1 1 1 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 17 17 20 20 20 3 3 5 5 5 5 5 5 8 8 8 8 9 9 8 8 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 15 19 21 32 33 9 9 6 22 23 6 22 23 4 7 4 7 4 12 2 7 3 12 7 10 7 10 7 10 8 11 8 11 13 24 13 24 2 4 2 4 14 25 14 25 15 16 15 16 14 26 14 26 13 27 13 27 17 28 17 28 18 29 18 29 11 27 11 27 1 19 1 19 19 30 19 30 18 31 18 31 17 31 17 31 34 35 36 34 35 36 34 35 179.9662 0.019 -179.8741 -59.3543 59.5623 -179.9644 -0.0251 179.9664 60.4498 -60.5134 0.0284 -119.4882 119.5486 -0.0022 -179.987 179.9497 -0.0351 0.045 179.9713 0.0282 180.0044 -0.0474 -179.9729 -0.0111 179.9806 118.1934 -61.8149 -118.2255 61.7662 -0.0079 179.9815 179.9996 -0.011 -179.9816 0.0178 0.0094 -179.9911 0.0252 -179.9512 -179.9626 0.061 0.0032 -179.9915 179.9896 -0.0051 -179.7855 0.1714 0.1345 -179.9087 -0.0003 179.9982 -179.9998 -0.0013 0.0059 -179.9977 -179.9994 -0.0031 179.921 -0.029 -0.0361 -179.9861 -179.9634 0.0323 -0.0068 179.9889 -0.0075 179.9962 179.994 -0.0024 -179.8897 0.0598 0.0604 -179.9901 0.0268 -179.977 -179.9689 0.0274 179.9048 -0.1117 -0.0398 179.9437 -0.0036 -179.9874 -179.9999 0.0163 -179.7914 -59.7594 60.163 60.7996 -179.1683 -59.246 -60.3332 59.6988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 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0.000000 5.110256 2.239571 2.350655 0.000000 8.433424 1.468572 2.621171 3.580059 0.000000 8.784673 2.305342 3.681433 3.679629 1.536439 0.000000 7.717810 2.301639 3.554229 2.664465 2.442167 1.434039 0.000000 6.458189 1.388365 2.289434 1.351716 2.402623 2.328133 1.460784 0.000000 4.867313 2.135827 1.386228 1.406674 3.598776 4.241930 3.619445 2.159206 0.000000 10.107355 3.688643 5.053895 4.999253 2.654234 1.402732 2.461430 3.662036 5.641468 0.000000 8.181472 3.687582 4.870119 3.483167 3.779723 2.474371 1.408509 2.620341 4.696034 2.869378 0.000000 3.690332 3.561014 2.501533 2.529778 4.998560 5.711972 5.035361 3.579837 1.470084 7.111487 6.002808 0.000000 10.460994 4.669150 6.045265 5.467950 3.906182 2.427180 2.808290 4.243872 6.378268 1.419455 2.462226 7.821262 0.000000 9.592799 4.667786 5.969163 4.851862 4.339043 2.818124 2.423660 3.843644 5.986935 2.466492 1.414782 7.346811 1.416629 0.000000 2.380201 4.602842 3.768972 2.932152 6.071376 6.529271 5.596586 4.232828 2.489102 7.891700 6.297682 1.413185 8.397755 7.703103 0.000000 4.233811 4.258342 2.936486 3.816408 5.554793 6.546692 6.108471 4.656782 2.514749 7.942008 7.209811 1.423948 8.814467 8.496734 2.456697 0.000000 1.404724 5.924506 4.949239 4.346658 7.386629 7.924107 7.011106 5.640785 3.788817 9.294869 7.688598 2.449065 9.811892 9.098503 1.414528 2.832185 0.000000 3.761181 5.652324 4.341840 4.972834 6.960854 7.928653 7.414189 5.953764 3.794749 9.327823 8.438583 2.443477 10.159436 9.766621 2.820222 1.406114 2.441683 0.000000 2.496841 6.375125 5.190942 5.205387 7.781383 8.551345 7.821899 6.383580 4.309418 9.950477 8.666620 2.839400 10.625021 10.053044 2.458175 2.459153 1.417965 1.416255 0.000000 1.474840 8.334299 7.410882 6.560024 9.802303 10.223643 9.183403 7.902144 6.208511 11.559222 9.655029 4.913683 11.933854 11.065601 3.733932 5.149697 2.466199 4.312273 2.897127 0.000000 2.408575 9.326331 8.544316 7.359276 10.788344 11.032718 9.871309 8.709158 7.254216 12.309304 10.146051 6.097483 12.526407 11.528433 4.777896 6.532711 3.730523 5.801993 4.394918 1.526552 0.000000 8.905816 2.132057 3.001717 4.230769 1.104982 2.214043 3.198406 3.146650 4.096330 3.049381 4.470922 5.407639 4.354251 4.922461 6.546762 5.813034 7.809603 7.199724 8.103804 10.237478 11.272049 0.000000 8.909498 2.132153 3.002173 4.231606 1.104971 2.214035 3.198610 3.147109 4.096888 3.049104 4.470940 5.408532 4.353937 4.922247 6.548888 5.813016 7.812099 7.200264 8.105499 10.241440 11.277390 1.794197 0.000000 10.960080 4.247365 5.541067 5.859528 2.948181 2.180943 3.462659 4.507813 6.326299 1.095774 3.965099 7.785882 2.186996 3.457764 8.683742 8.475809 10.066413 9.879150 10.615685 12.392969 13.213592 3.103921 3.103567 0.000000 7.596666 4.226624 5.221588 3.390871 4.618604 3.466905 2.177797 2.942046 4.750727 3.963519 1.094174 5.891422 3.459323 2.192255 5.937841 7.207261 7.273995 8.328044 8.376713 9.055183 9.413321 5.323997 5.324062 5.059258 0.000000 11.536952 5.706376 7.085786 6.561974 4.819644 3.420273 3.903577 5.337384 7.465994 2.179300 3.448644 8.912896 1.095355 2.176872 9.490645 9.888190 10.904476 11.240918 11.719627 13.010912 13.574787 5.169957 5.169557 2.512162 4.358560 0.000000 10.120216 5.704683 6.971461 5.644087 5.433446 3.913265 3.419295 4.773308 6.871403 3.452635 2.175903 8.170706 2.176100 1.095266 8.388293 9.385531 9.753732 10.609890 10.793988 11.579826 11.915005 6.001863 6.001599 4.353664 2.524722 2.497046 0.000000 2.577649 4.616904 4.086765 2.575928 6.056167 6.252822 5.143651 3.926717 2.703046 7.550342 5.633160 2.177574 7.884371 7.047746 1.093374 3.448754 2.176715 3.913593 3.446799 4.049503 4.783585 6.609975 6.612717 8.433597 5.131880 8.962393 7.636023 0.000000 5.326863 3.971030 2.591892 4.133505 5.085805 6.268093 6.072122 4.684168 2.729218 7.626488 7.302491 2.180586 8.636109 8.495347 3.442938 1.093721 3.925846 2.182833 3.454419 6.223761 7.621980 5.239902 5.238602 8.033678 7.461490 9.677353 9.455571 4.346518 0.000000 4.659182 6.361652 4.998787 5.942689 7.570540 8.664968 8.276589 6.825793 4.680366 10.049183 9.370680 3.437856 10.967418 10.665263 3.916051 2.169018 3.432084 1.095838 2.171508 4.965482 6.489529 7.725572 7.725498 10.516626 9.323965 12.034714 11.546525 5.009419 2.514894 0.000000 2.790199 7.462584 6.258849 6.278102 8.860230 9.645071 8.906662 7.472607 5.403160 11.044290 9.724023 3.933101 11.711851 11.117544 3.456655 3.442571 2.196004 2.175946 1.093817 2.593124 4.109482 9.161653 9.163430 11.705705 9.394474 12.806819 11.836748 4.360407 4.349488 2.489988 0.000000 2.121546 8.570308 7.574424 6.922984 10.024865 10.532566 9.556263 8.238457 6.450909 11.884578 10.099237 5.102853 12.322596 11.508315 4.067567 5.155419 2.751198 4.190779 2.837504 1.109965 2.188629 10.347724 10.506273 12.680330 9.549693 13.404468 12.061663 4.517766 6.185307 4.712737 2.345689 0.000000 2.121920 8.574670 7.579399 6.924811 10.029980 10.536479 9.558765 8.241191 6.454182 11.888491 10.100373 5.106000 12.325358 11.509757 4.069351 5.159608 2.753141 4.195065 2.840997 1.109955 2.188904 10.508427 10.357008 12.685058 9.549488 13.407295 12.062251 4.518520 6.189952 4.717300 2.348616 1.801912 0.000000 3.382549 10.345760 9.506001 8.424427 11.812151 12.102612 10.959559 9.775926 8.249490 13.390981 11.250260 7.027257 13.626326 12.633570 5.761106 7.321407 4.601028 6.441705 5.027586 2.171713 1.105334 12.275282 12.280173 14.283319 10.518017 14.676935 13.018005 5.849813 8.394289 6.996628 4.522102 2.536821 2.534151 0.000000 2.657727 9.291007 8.597362 7.257780 10.735638 10.889802 9.684245 8.589701 7.277560 12.129725 9.874541 6.223880 12.277229 11.234301 4.870858 6.787114 3.996583 6.179551 4.816203 2.175465 1.103339 11.315212 11.178596 13.061174 9.098788 13.307778 11.570715 4.730160 7.872886 6.931625 4.656324 3.105051 2.535343 1.793239 0.000000 2.661256 9.292023 8.597302 7.261743 10.735975 10.891811 9.687929 8.592817 7.279346 12.131896 9.880043 6.225166 12.280901 11.239555 4.873782 6.786429 3.998218 6.177841 4.815127 2.175605 1.103302 11.172144 11.320778 13.062373 9.105931 13.311449 11.577067 4.735137 7.871650 6.928793 4.654258 2.532321 3.105354 1.793255 1.788100 0.000000 0.8006711 0.1199143 0.1045046 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= 225 225 226 226 226 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 12246 NPrTT= 63321 LenC2= 9923 LenP2D= 31588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -894.750148787952 -894.780075562600 -0.029926774648 -894.975661240391 -0.195585677790 -894.969874062613 0.005787177777 -895.059270632395 -0.089396569781 -895.066115452050 -0.006844819655 -895.066965172045 -0.000849719995 -895.067056336840 -0.000091164795 -895.067064718326 -0.000008381486 -895.067200948974 -0.000136230648 -895.067200784813 0.000000164161 -895.067201282630 -0.000000497816 -895.067201368426 -0.000000085796 -895.067201381063 -0.000000012637 -895.067201382495 -0.000000001432 -895.067201382556 -0.000000000061 -895.067201382565 -0.000000000009 -895.067201383 17 8.923847023067e+02 -5.066876582505e+03 1.787964374526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04327383e+00 -3.12450258e-01 -4.15572541e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013088946 0.032265869 0.005635565 0.047019914 -0.014178146 -0.003162244 -0.015493295 -0.025223109 -0.002009665 -0.031943101 0.017568508 0.002858185 -0.001984141 0.008111123 0.000915596 -0.000864369 -0.006704245 -0.000623099 -0.000946910 -0.011707657 -0.001208772 0.028024651 0.010030233 0.000067556 -0.043001732 0.014078426 0.002851246 0.006178125 -0.005567673 -0.000778668 0.003734930 0.015704331 0.001398210 -0.001850156 -0.000548505 0.001209226 0.008484344 0.011906391 0.000846901 0.011531787 0.005444588 0.000143718 -0.001386273 0.018428130 0.003588616 -0.006822689 -0.022595942 -0.002309238 0.002747814 -0.016541394 -0.000722940 0.001513314 -0.003953718 -0.000293132 -0.012523996 -0.016849446 -0.000506980 -0.022164646 0.006589304 -0.007500327 0.004175870 0.008259115 0.004276997 0.005849091 -0.009047675 -0.003490964 0.006070844 -0.009481338 0.001182937 0.005181904 -0.005784133 -0.000764632 -0.005512957 0.004068499 0.000627926 0.005567209 0.001537312 -0.000052097 0.002727887 0.005052080 0.000406415 0.004480473 0.002230502 -0.000144480 0.007484656 -0.000772947 -0.000501363 -0.002952530 -0.005538181 -0.000363816 -0.006089334 0.002967186 0.000346603 0.001966371 -0.008914508 -0.003121974 -0.007382311 -0.005689239 0.003829322 -0.006703898 -0.000416376 -0.002538327 -0.001519301 0.003981950 0.004923316 0.003313507 0.001290686 -0.005015619 0.047019914 0.011002147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.093878329072 -895.093903604824 -0.000025275753 -895.093903342171 0.000000262654 -895.093903789592 -0.000000447421 -895.093903831276 -0.000000041684 -895.093903847135 -0.000000015859 -895.093903847564 -0.000000000429 -895.093903847685 -0.000000000121 -895.093903847672 0.000000000013 -895.093903848 9 8.907338387107e+02 -5.001229051677e+03 1.756216123685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.269945 -0.249584 -0.054325 -0.078115 -0.473303 0.273524 0.162525 0.126838 -0.048223 -0.387781 -0.390961 0.353426 -0.224628 -0.228289 -0.546836 -0.388474 0.364539 -0.221662 -0.384337 -0.242107 -0.686084 0.262193 0.262184 0.240123 0.263783 0.231897 0.233314 0.291563 0.261510 0.221124 0.245111 0.205906 0.205925 0.204335 0.232471 0.232363 0.00000 8.79379152e-01 -2.71707301e-01 1.88883964e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2352 -0.6906 0.0480 2.3399 -72.3381 -114.1783 -127.0740 -3.3812 1.0009 -0.2661 32.1920 -9.6482 -22.5439 -3.3812 1.0009 -0.2661 -9.4182 -0.1244 24.3243 34.3204 5.7797 3.8535 3.3966 -3.6551 7.7842 -0.0206 -9124.7893 -1730.0262 -162.8470 -37.1467 -59.0772 173.9310 17.8945 -118.3246 17.7642 -1920.9063 -2041.2572 -346.0333 -2.4317 -37.4108 -14.6549 0 -895.0939038 5.289E-9 4.676E-5 23.9339813,-7.1731801,-16.7608011,-2.5138746,0.7441418,-0.1978467 C01 [X(C17H15N3O1)] 0.8793792 -0.2717073 0.0188884 @ -0.000059320 0.000064227 0.000050713 0.000098579 -0.000077510 -0.000007690 -0.000055303 -0.000053260 0.000073764 -0.000051359 0.000006352 0.000090442 -0.000029400 0.000174101 -0.000006341 -0.000041012 -0.000006844 0.000000175 -0.000010628 -0.000082315 -0.000007450 0.000063961 0.000106358 -0.000033574 -0.000009281 0.000018608 -0.000100964 -0.000002642 0.000001633 -0.000000193 0.000069075 0.000054432 0.000000932 0.000025993 -0.000015202 -0.000001010 -0.000004121 0.000003411 -0.000001102 -0.000027566 -0.000020788 -0.000000917 -0.000059792 0.000072178 -0.000020501 -0.000086401 -0.000057521 0.000000308 0.000167781 -0.000114641 -0.000027366 0.000023396 0.000062017 0.000004752 0.000004379 -0.000128587 0.000025882 0.000000708 0.000088505 -0.000047994 -0.000015754 0.000035194 0.000021168 0.000010550 -0.000054017 0.000015140 0.000008543 -0.000052854 -0.000007873 -0.000001531 -0.000001458 0.000001752 -0.000012600 -0.000004013 -0.000001284 -0.000002122 -0.000013566 0.000000637 -0.000014197 0.000004670 -0.000002368 0.000018109 -0.000013554 -0.000005969 0.000028958 0.000022797 0.000004917 -0.000000283 -0.000010018 0.000000962 0.000017994 0.000036243 -0.000018642 -0.000023154 -0.000032025 0.000012197 -0.000005498 0.000024862 0.000005395 -0.000015897 0.000009493 -0.000015633 -0.000017783 -0.000028038 0.000002333 0.000007617 -0.000018869 -0.000004596 262.20139999999986 AuxInfo=1/0/N:21,20,13,14,18,10,16,19,11,15,5,12,6,17,7,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:36ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s2s4s7;s3s4;s6;s7;s9;s10;s11s13;s12;s12;s1s15;s16;s17s18;s1;s20;s5;s5;s10;s11;s13;s14;s15;s16;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000134451 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:21,20,13,14,18,10,16,19,11,15,5,12,6,17,7,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:36ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s2s4s7;s3s4;s6;s7;s9;s10;s11s13;s12;s12;s1s15;s16;s17s18;s1;s20;s5;s5;s10;s11;s13;s14;s15;s16;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29981.inp" -scrdir="/scratch/" chk=000134451-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000134451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000233 0.000058 0.018223 0.006841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.407746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.1851785559 240 564 240 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:21,20,13,14,18,10,16,19,11,15,5,12,6,17,7,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:36ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s2s4s7;s3s4;s6;s7;s9;s10;s11s13;s12;s12;s1s15;s16;s17s18;s1;s20;s5;s5;s10;s11;s13;s14;s15;s16;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.965934 0.000000 6.139201 1.379480 0.000000 5.110257 2.239570 2.350655 0.000000 8.433424 1.468573 2.621171 3.580058 0.000000 8.784673 2.305342 3.681433 3.679628 1.536438 0.000000 7.717811 2.301639 3.554229 2.664465 2.442167 1.434039 0.000000 6.458189 1.388364 2.289434 1.351716 2.402623 2.328133 1.460784 0.000000 4.867313 2.135826 1.386228 1.406675 3.598776 4.241929 3.619445 2.159206 0.000000 10.107356 3.688644 5.053895 4.999253 2.654234 1.402732 2.461430 3.662036 5.641469 0.000000 8.181472 3.687581 4.870119 3.483166 3.779723 2.474372 1.408509 2.620341 4.696034 2.869379 0.000000 3.690332 3.561014 2.501534 2.529778 4.998561 5.711972 5.035362 3.579837 1.470085 7.111488 6.002808 0.000000 10.460994 4.669150 6.045265 5.467950 3.906181 2.427179 2.808290 4.243872 6.378267 1.419454 2.462227 7.821262 0.000000 9.592799 4.667786 5.969163 4.851861 4.339043 2.818125 2.423660 3.843644 5.986935 2.466491 1.414783 7.346811 1.416629 0.000000 2.380201 4.602842 3.768972 2.932153 6.071376 6.529271 5.596586 4.232828 2.489102 7.891700 6.297682 1.413184 8.397755 7.703103 0.000000 4.233811 4.258342 2.936487 3.816408 5.554794 6.546693 6.108471 4.656782 2.514750 7.942009 7.209811 1.423948 8.814467 8.496734 2.456697 0.000000 1.404724 5.924505 4.949239 4.346658 7.386629 7.924107 7.011106 5.640785 3.788817 9.294869 7.688597 2.449064 9.811892 9.098503 1.414528 2.832184 0.000000 3.761181 5.652324 4.341841 4.972834 6.960854 7.928654 7.414189 5.953764 3.794750 9.327824 8.438583 2.443477 10.159436 9.766621 2.820222 1.406113 2.441683 0.000000 2.496841 6.375125 5.190942 5.205388 7.781383 8.551345 7.821899 6.383581 4.309419 9.950478 8.666620 2.839400 10.625021 10.053044 2.458175 2.459153 1.417965 1.416255 0.000000 1.474840 8.334299 7.410882 6.560024 9.802303 10.223643 9.183404 7.902144 6.208511 11.559223 9.655029 4.913682 11.933855 11.065601 3.733932 5.149696 2.466199 4.312273 2.897127 0.000000 2.408574 9.326330 8.544315 7.359276 10.788343 11.032718 9.871309 8.709158 7.254216 12.309304 10.146050 6.097482 12.526407 11.528433 4.777896 6.532710 3.730522 5.801992 4.394917 1.526552 0.000000 8.905817 2.132057 3.001717 4.230768 1.104983 2.214043 3.198406 3.146650 4.096330 3.049381 4.470922 5.407639 4.354251 4.922462 6.546763 5.813035 7.809603 7.199724 8.103804 10.237478 11.272048 0.000000 8.909498 2.132153 3.002173 4.231605 1.104971 2.214035 3.198609 3.147108 4.096887 3.049104 4.470939 5.408532 4.353936 4.922247 6.548888 5.813016 7.812099 7.200264 8.105500 10.241440 11.277389 1.794197 0.000000 10.960081 4.247366 5.541068 5.859528 2.948181 2.180943 3.462659 4.507813 6.326300 1.095775 3.965100 7.785883 2.186997 3.457764 8.683742 8.475810 10.066413 9.879151 10.615686 12.392970 13.213592 3.103921 3.103567 0.000000 7.596666 4.226624 5.221589 3.390871 4.618604 3.466905 2.177798 2.942046 4.750727 3.963519 1.094174 5.891422 3.459323 2.192255 5.937842 7.207261 7.273995 8.328045 8.376713 9.055183 9.413321 5.323997 5.324061 5.059259 0.000000 11.536952 5.706376 7.085786 6.561973 4.819643 3.420273 3.903576 5.337384 7.465994 2.179299 3.448644 8.912896 1.095355 2.176872 9.490645 9.888190 10.904476 11.240918 11.719628 13.010913 13.574787 5.169957 5.169556 2.512162 4.358560 0.000000 10.120216 5.704684 6.971461 5.644087 5.433446 3.913265 3.419295 4.773308 6.871404 3.452635 2.175903 8.170706 2.176100 1.095267 8.388293 9.385531 9.753732 10.609890 10.793989 11.579826 11.915005 6.001863 6.001599 4.353665 2.524722 2.497046 0.000000 2.577649 4.616903 4.086765 2.575928 6.056166 6.252821 5.143650 3.926717 2.703045 7.550342 5.633159 2.177573 7.884370 7.047746 1.093374 3.448754 2.176715 3.913594 3.446799 4.049504 4.783585 6.609974 6.612717 8.433597 5.131880 8.962393 7.636023 0.000000 5.326864 3.971031 2.591892 4.133506 5.085806 6.268094 6.072123 4.684169 2.729218 7.626489 7.302491 2.180587 8.636109 8.495347 3.442938 1.093722 3.925846 2.182832 3.454419 6.223761 7.621980 5.239902 5.238603 8.033679 7.461491 9.677353 9.455571 4.346518 0.000000 4.659182 6.361652 4.998787 5.942689 7.570540 8.664967 8.276589 6.825793 4.680365 10.049184 9.370680 3.437856 10.967418 10.665263 3.916050 2.169017 3.432083 1.095838 2.171508 4.965482 6.489528 7.725572 7.725498 10.516626 9.323965 12.034713 11.546525 5.009418 2.514893 0.000000 2.790200 7.462584 6.258849 6.278103 8.860230 9.645072 8.906663 7.472607 5.403160 11.044291 9.724024 3.933102 11.711851 11.117545 3.456655 3.442571 2.196004 2.175946 1.093817 2.593124 4.109482 9.161654 9.163431 11.705706 9.394475 12.806820 11.836748 4.360408 4.349488 2.489988 0.000000 2.121546 8.570308 7.574425 6.922985 10.024866 10.532566 9.556263 8.238457 6.450909 11.884579 10.099238 5.102853 12.322596 11.508315 4.067567 5.155419 2.751199 4.190780 2.837504 1.109965 2.188629 10.347724 10.506273 12.680330 9.549693 13.404468 12.061663 4.517767 6.185308 4.712737 2.345690 0.000000 2.121920 8.574669 7.579398 6.924811 10.029979 10.536479 9.558765 8.241191 6.454182 11.888491 10.100372 5.105999 12.325357 11.509757 4.069350 5.159608 2.753141 4.195065 2.840997 1.109954 2.188904 10.508427 10.357007 12.685058 9.549488 13.407295 12.062251 4.518519 6.189952 4.717300 2.348616 1.801912 0.000000 3.382549 10.345759 9.506000 8.424427 11.812151 12.102612 10.959559 9.775926 8.249490 13.390981 11.250259 7.027256 13.626325 12.633569 5.761105 7.321406 4.601028 6.441705 5.027585 2.171713 1.105335 12.275282 12.280173 14.283319 10.518016 14.676935 13.018004 5.849813 8.394289 6.996627 4.522102 2.536820 2.534151 0.000000 2.657727 9.291007 8.597362 7.257780 10.735638 10.889802 9.684245 8.589701 7.277561 12.129725 9.874541 6.223880 12.277229 11.234302 4.870858 6.787114 3.996583 6.179551 4.816203 2.175465 1.103340 11.315212 11.178596 13.061175 9.098788 13.307778 11.570715 4.730160 7.872886 6.931625 4.656324 3.105051 2.535342 1.793239 0.000000 2.661255 9.292023 8.597302 7.261743 10.735975 10.891811 9.687929 8.592818 7.279346 12.131896 9.880043 6.225166 12.280901 11.239555 4.873781 6.786428 3.998218 6.177841 4.815127 2.175605 1.103302 11.172144 11.320778 13.062374 9.105931 13.311449 11.577067 4.735137 7.871650 6.928793 4.654258 2.532321 3.105353 1.793255 1.788100 0.000000 C17H15N3O 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 0 262.20139999999986 AuxInfo=1/0/N:21,20,13,14,18,10,16,19,11,15,5,12,6,17,7,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:36ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s2s4s7;s3s4;s6;s7;s9;s10;s11s13;s12;s12;s1s15;s16;s17s18;s1;s20;s5;s5;s10;s11;s13;s14;s15;s16;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8006711 0.1199143 0.1045046 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= 12246 NPrTT= 63321 LenC2= 9923 LenP2D= 31588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -894.798582876244 -894.797575519385 0.001007356859 -894.994093273844 -0.196517754459 -895.001600644035 -0.007507370191 -895.088154319840 -0.086553675805 -895.092870249266 -0.004715929425 -895.093847153432 -0.000976904166 -895.093915785315 -0.000068631883 -895.093928415213 -0.000012629898 -895.093910024694 0.000018390519 -895.093909941037 0.000000083658 -895.093910278975 -0.000000337938 -895.093910342117 -0.000000063143 -895.093910360742 -0.000000018625 -895.093910362643 -0.000000001901 -895.093910362713 -0.000000000070 -895.093910362755 -0.000000000041 -895.093910363 17 8.907337769130e+02 -5.001228832718e+03 1.756215966886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207153. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 7.54D+02 1.20D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.17D+02 2.34D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.05D+00 8.61D-02. 108 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.42D-04 1.60D-03. 85 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 8.37D-08 2.85D-05. 18 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.07D-11 3.19D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.66D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.874 -13.645 219.373 -0.092 -0.140 93.066 594.683 -12.588 480.457 -0.286 -0.530 145.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2543.200S 2017-07-12T22:33:15.000+02:00 -18.78017 -14.08305 -14.03271 -13.99766 -9.97306 -9.97127 -9.95568 -9.95517 -9.95047 -9.94098 -9.93946 -9.92726 -9.92393 -9.92375 -9.92239 -9.91334 -9.90052 -9.89899 -9.89089 -9.89070 -9.88863 -0.99921 -0.95636 -0.84751 -0.81872 -0.77845 -0.76744 -0.71154 -0.70196 -0.69392 -0.67825 -0.65577 -0.65031 -0.59888 -0.57521 -0.55654 -0.55137 -0.54319 -0.52414 -0.50748 -0.47740 -0.46579 -0.45819 -0.45475 -0.43385 -0.42684 -0.42344 -0.41488 -0.40695 -0.39791 -0.38727 -0.38455 -0.38176 -0.36663 -0.34530 -0.34488 -0.34306 -0.34234 -0.33282 -0.31884 -0.31540 -0.31222 -0.30947 -0.28243 -0.27076 -0.27045 -0.26683 -0.25525 -0.24206 -0.22498 -0.22393 -0.19683 -0.18333 -0.07649 -0.05999 -0.05222 -0.02158 0.00598 0.03814 0.06133 0.06492 0.07608 0.09014 0.09234 0.09788 0.09879 0.11386 0.12060 0.12496 0.12705 0.12789 0.14066 0.14532 0.14912 0.15796 0.15907 0.16730 0.17336 0.17636 0.18413 0.18587 0.18846 0.19111 0.19522 0.20216 0.21093 0.22398 0.22821 0.23273 0.23879 0.24054 0.24979 0.25820 0.26826 0.27414 0.27561 0.27846 0.28259 0.28697 0.29602 0.29638 0.30735 0.31043 0.31295 0.32577 0.32621 0.33070 0.34229 0.34747 0.35165 0.35778 0.36312 0.36883 0.37488 0.37510 0.37796 0.38664 0.39201 0.39735 0.40292 0.40771 0.41342 0.41353 0.42043 0.42437 0.43142 0.43577 0.44927 0.45369 0.46222 0.47715 0.49023 0.49773 0.49825 0.49875 0.52034 0.52707 0.54207 0.55595 0.57695 0.58921 0.60046 0.61807 0.62493 0.62858 0.63563 0.64456 0.65157 0.65652 0.66645 0.67060 0.67783 0.69913 0.71311 0.72949 0.76712 0.78644 0.80217 0.83113 0.84192 0.85738 0.87370 0.90145 0.90633 0.91918 0.92390 0.93365 0.95167 0.95862 0.97453 0.97696 1.00551 1.02263 1.04260 1.06158 1.07314 1.07897 1.08184 1.08340 1.08669 1.10188 1.12146 1.14302 1.16702 1.18614 1.19673 1.20279 1.23579 1.26013 1.28569 1.29308 1.31158 1.35299 1.40770 1.44591 1.49069 1.51791 1.57531 1.80388 22.27219 22.40389 22.49673 22.50480 22.52712 22.55997 22.56142 22.57282 22.59963 22.62900 22.63693 22.67576 22.67992 22.70366 22.73194 22.77133 22.79613 31.42651 31.54860 31.58099 41.57412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.269949 -0.249578 -0.054300 -0.078104 -0.473304 0.273518 0.162513 0.126711 -0.048205 -0.387746 -0.390949 0.353487 -0.224607 -0.228283 -0.546886 -0.388443 0.364553 -0.221673 -0.384397 -0.242065 -0.686094 0.262200 0.262188 0.240125 0.263789 0.231893 0.233317 0.291574 0.261497 0.221123 0.245119 0.205899 0.205910 0.204336 0.232471 0.232362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C C C C C C C C C C C C -0.269949 -0.249578 -0.054300 -0.078104 0.051084 0.273518 0.162513 0.126711 -0.048205 -0.147621 -0.127160 0.353487 0.007286 0.005033 -0.255312 -0.126946 0.364553 -0.000550 -0.139278 0.169744 -0.016926 0.00000 -8.87854231e-01 -2.43448683e-01 4.04682271e-03 3.69873561e+02 -1.36453992e+01 2.19373496e+02 -9.20089197e-02 -1.39781589e-01 9.30656657e+01 -8.8129 -5.3102 -0.0002 0.0002 0.0007 1.8533 28.8771 42.8573 51.0292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5420 42.8224 51.0233 64.1561 100.1498 133.8099 140.0385 173.2843 215.7452 221.9634 229.2024 232.7508 246.2754 276.5430 329.3152 332.0245 371.8235 421.6098 453.8423 461.8661 481.9820 515.3720 566.8991 582.4839 584.7579 597.8644 668.9029 684.1363 696.6943 696.7602 727.9737 741.2314 768.9671 778.9851 793.7093 806.3104 813.1565 827.6008 877.5909 890.5323 908.7286 925.5920 948.5361 950.1997 975.8778 983.3900 989.9644 994.9716 1005.2009 1027.3149 1039.5491 1078.4318 1096.4520 1102.5275 1116.6606 1134.2227 1158.2992 1164.0501 1167.4996 1178.5652 1181.7073 1198.8728 1205.9731 1231.8699 1258.4621 1286.5831 1290.8853 1307.8583 1351.8021 1361.5068 1390.4492 1395.3576 1399.7505 1406.5264 1434.3255 1453.2690 1459.5999 1459.6231 1460.8202 1478.6507 1490.4900 1504.2872 1540.0914 1585.5247 1597.0470 1624.7349 1637.7294 2949.7573 2996.0788 3007.4564 3009.0105 3063.5310 3093.2679 3105.3423 3130.8486 3132.3928 3142.5322 3158.0795 3162.0418 3171.8738 3172.1002 3175.6155 4.1349 4.5190 4.9172 4.5233 2.0197 3.5917 4.1079 6.1954 2.8853 4.8855 2.2971 6.0892 1.6659 3.6147 5.9284 3.5109 5.5435 2.8228 3.1882 4.9001 7.0963 3.6363 7.0392 5.3736 5.8209 5.7798 6.9332 4.9625 4.6399 2.5692 2.5481 2.8525 5.4850 1.9077 1.6518 5.0352 4.3707 1.1078 1.3042 1.4082 5.7183 1.5230 1.4301 4.0624 1.3346 5.8256 1.7667 1.3529 4.6529 2.5486 2.7993 2.5377 2.2537 1.6441 2.1527 1.4332 1.1062 2.5573 1.3193 1.2334 2.0622 2.3621 2.8824 3.9518 1.1469 5.2909 1.4421 1.6570 3.3400 1.4018 4.1476 2.1046 2.4195 3.4287 2.3950 2.6424 1.3251 1.0401 2.0248 1.0764 1.1029 5.2005 8.5057 6.2119 6.7719 6.7594 8.0391 1.0552 1.0361 1.1074 1.0586 1.1044 1.0989 1.1013 1.0868 1.0871 1.0902 1.0949 1.0917 1.0959 1.0999 1.0940 0.0020 0.0049 0.0075 0.0110 0.0119 0.0379 0.0475 0.1096 0.0791 0.1418 0.0711 0.1944 0.0595 0.1629 0.3788 0.2280 0.4516 0.2956 0.3869 0.6159 0.9713 0.5690 1.3329 1.0742 1.1727 1.2172 1.8277 1.3685 1.3269 0.7349 0.7956 0.9234 1.9109 0.6821 0.6131 1.9287 1.7027 0.4470 0.5918 0.6580 2.7822 0.7688 0.7581 2.1610 0.7488 3.3192 1.0201 0.7891 2.7700 1.5847 1.7823 1.7389 1.5964 1.1775 1.5815 1.0863 0.8744 2.0416 1.0595 1.0094 1.6967 2.0003 2.4699 3.5333 1.0702 5.1600 1.4159 1.6699 3.5960 1.5310 4.7245 2.4144 2.7930 3.9965 2.9030 3.2881 1.6633 1.3056 2.5458 1.3866 1.4436 6.9336 11.8864 9.2007 10.1765 10.5129 12.7041 5.4096 5.4799 5.9015 5.6473 6.1069 6.1949 6.2569 6.2768 6.2846 6.3432 6.4337 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