Gaussian 09 GINC-KIMIK2019 CBGUSER 000257118 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.16809999999987 0 1 AuxInfo=1/0/N:13,9,20,18,19,16,17,8,12,15,10,11,14,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.2,19.1,20.1/rA:37O1O1ONN2NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s3s8;s9;s4s5s6;s6;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s6;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32262.inp" -scrdir="/scratch/" chk=000257118.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257118 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 10 11 12 32 10 14 30 11 14 14 15 31 8 9 10 11 12 21 22 13 23 24 25 26 27 28 29 16 17 18 33 19 34 20 35 20 36 37 1.2106 1.2053 1.4324 0.977 1.4337 1.4349 1.0258 1.4146 1.3215 1.3942 1.4417 1.0241 1.5414 1.5478 1.525 1.561 1.5337 1.1081 1.1166 1.5235 1.1097 1.1124 1.1072 1.1067 1.0955 1.0987 1.0986 1.4126 1.4006 1.3943 1.0868 1.3982 1.0977 1.3996 1.09 1.3969 1.0912 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 10 14 11 14 14 15 8 8 8 9 9 10 7 7 7 12 12 21 7 7 7 13 13 23 1 1 4 2 2 5 3 3 3 8 8 25 9 9 9 27 27 28 4 4 5 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 30 30 14 15 31 31 9 10 11 10 11 11 12 21 22 21 22 22 13 23 24 23 24 24 4 7 7 5 7 7 8 25 26 25 26 26 27 28 29 28 29 29 5 6 6 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 110.7755 122.0866 116.397 121.516 123.5187 127.2742 117.6575 115.064 112.1724 108.7128 106.2588 107.6946 107.0846 115.0099 114.6002 109.9332 108.8534 109.6924 108.675 104.5974 113.1439 109.4704 108.2756 109.7571 109.818 106.126 115.9034 126.0797 118.016 120.0847 120.8651 119.0482 109.3862 109.8117 102.5764 112.6124 112.3102 109.6698 112.528 112.2782 110.5867 107.7973 106.8535 106.4605 122.0394 114.2598 123.6993 115.2217 124.1042 120.6732 119.2213 121.2332 119.5455 119.0247 121.6002 119.3751 120.5109 119.5773 119.9118 120.8681 119.1122 120.0197 119.7018 120.0923 120.2058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 32 32 32 14 14 30 30 10 10 30 30 14 14 11 11 15 15 31 31 14 14 31 31 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 17 17 6 6 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 10 10 10 10 14 14 14 14 11 11 14 14 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 25 26 1 7 1 7 5 6 5 6 2 7 4 6 4 5 4 5 16 17 16 17 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 1 4 1 4 1 4 2 5 2 5 2 5 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 69.7383 -54.3186 -170.8663 -179.9799 -0.3019 -0.2038 179.4742 -2.6405 177.8002 177.5947 -1.9646 -176.8072 3.7092 0.7977 -179.6852 179.9685 0.4175 -0.8236 179.6254 176.5974 -3.7573 -2.628 177.0172 -53.8793 -177.9533 68.0227 65.1053 -58.9687 -172.9926 -170.5789 65.3471 -48.6768 -175.699 61.547 -53.7304 64.7192 -58.0348 -173.3122 -59.4966 177.7494 62.472 -57.0114 123.347 64.7453 -114.8963 -175.9722 4.3862 54.0893 -126.4313 -65.9703 113.5092 174.4089 -6.1116 -174.8324 -52.435 71.9704 -50.6304 71.7669 -163.8277 63.1684 -174.4342 -50.0288 -61.1261 60.7123 179.4619 61.4686 -176.6929 -57.9434 177.7731 -60.3884 58.3612 179.6673 -0.3977 0.0088 179.9438 -179.6656 0.4167 -0.0387 -179.9564 0.0182 179.9934 -179.918 0.0573 0.0425 -179.9693 179.9621 -0.0498 -0.0147 179.9782 -179.9898 0.003 -0.0162 179.991 179.9958 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 208 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10344 LenP2D= 33219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00228 0.00330 0.00434 0.00506 0.00527 0.00653 0.01099 0.01213 0.01464 0.01653 0.01805 0.01879 0.01982 0.02050 0.02105 0.02111 0.02113 0.02122 0.02135 0.02149 0.02360 0.03154 0.03432 0.03796 0.04458 0.04701 0.04837 0.04992 0.05184 0.05502 0.05713 0.05719 0.06106 0.07722 0.08479 0.09106 0.11690 0.12397 0.12569 0.13887 0.14285 0.15669 0.15932 0.15989 0.15995 0.16000 0.16000 0.16002 0.16068 0.16074 0.16151 0.16534 0.17165 0.21734 0.22003 0.22021 0.22416 0.22932 0.23198 0.23552 0.24136 0.24456 0.24999 0.25209 0.25621 0.26815 0.28081 0.29174 0.30010 0.30925 0.31461 0.31961 0.32437 0.32784 0.32961 0.32995 0.33178 0.33829 0.33867 0.34230 0.34490 0.34699 0.34868 0.35081 0.35347 0.36486 0.37263 0.38957 0.40938 0.41137 0.41628 0.42907 0.43498 0.43705 0.44680 0.45228 0.45786 0.45969 0.48584 0.51917 0.56220 0.62043 0.84179 1.00570 RFO step: Lambda=-7.27457868D-09. 1 2 3 0.00190873 0.00000120 0.00000000 0.00000084 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.38078 2.37857 2.78371 1.87267 2.66716 2.67814 1.93842 2.66619 2.49935 2.60938 2.70275 1.93309 2.99550 2.93714 2.89910 2.95425 2.91696 2.09836 2.09013 2.91613 2.08676 2.08786 2.09433 2.07938 2.08916 2.08560 2.08766 2.68630 2.68138 2.66200 2.07630 2.66789 2.06218 2.67323 2.06971 2.67094 2.07009 2.06912 1.90444 2.14620 2.00885 2.12301 2.09254 2.26430 2.03051 1.98835 1.93619 1.88018 1.82100 1.92168 1.93607 1.96593 2.01459 1.90765 1.86999 1.90236 1.89623 1.86745 1.99068 1.89064 1.87355 1.90289 1.91355 1.89001 2.08329 2.17970 2.01962 2.10719 2.09755 2.07490 1.92666 1.94093 1.81350 1.94602 1.94032 1.89205 1.94386 1.94236 1.92024 1.90396 1.87287 1.87807 2.15580 1.98406 2.14328 2.02781 2.15987 2.09551 2.09778 2.09657 2.08883 2.07573 2.08063 2.12682 2.09679 2.08665 2.09974 2.11803 2.07264 2.09251 2.08252 2.09866 2.10201 1.12877 -1.04076 -3.07271 -3.04833 0.12788 -0.01387 -3.12085 0.12036 -3.03082 -2.90725 0.22476 2.92586 -0.30601 -0.02434 3.12769 -3.07549 0.05659 0.07305 -3.07805 3.11641 -0.02551 -0.03199 3.10927 -0.98185 -3.13308 1.13243 1.12257 -1.02867 -3.04634 -3.06762 1.06433 -0.95334 -3.06863 1.09225 -0.94508 1.13491 -0.98740 -3.02473 -1.05319 3.10768 1.07035 -1.51798 1.58683 0.59553 -2.58284 2.76651 -0.41186 1.53292 -1.51891 -0.55293 2.67843 -2.71598 0.51538 -3.13847 -0.97187 1.14167 -0.98445 1.18216 -2.98749 1.04469 -3.07189 -0.95836 -1.06130 1.06742 -3.13577 1.05423 -3.10024 -1.02024 3.12058 -1.03389 1.04611 -3.14116 -0.00217 0.00075 3.13975 3.13810 -0.00284 -0.00384 3.13841 0.00186 -3.14140 -3.13715 0.00278 0.00442 -3.13950 -3.13784 0.00142 -0.00132 3.14099 -3.14123 0.00108 -0.00186 3.13901 -3.14109 -0.00022 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00012 -0.00012 -0.00014 0.00006 0.00000 0.00004 0.00010 0.00004 0.00008 0.00006 0.00000 0.00004 -0.00010 -0.00014 -0.00008 -0.00011 0.00000 -0.00004 0.00025 0.00026 0.00021 0.00022 0.00013 0.00014 0.00010 0.00009 0.00011 0.00011 0.00010 0.00012 0.00010 0.00009 0.00011 -0.00004 -0.00005 -0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00004 -0.00004 -0.00003 0.00002 0.00008 0.00014 0.00005 -0.00006 -0.00007 -0.00018 -0.00003 0.00001 -0.00008 -0.00004 0.00001 -0.00002 0.00012 0.00010 -0.00003 0.00001 -0.00007 -0.00003 0.00004 0.00000 0.00007 0.00002 -0.00004 -0.00003 0.00004 0.00000 0.00003 0.00004 0.00000 0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00006 -0.00005 0.00005 -0.00008 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00006 0.00006 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00003 -0.00013 -0.00006 0.00011 0.00022 -0.00013 -0.00005 0.00003 0.00007 0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00007 -0.00012 0.00001 0.00021 -0.00024 -0.00006 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00134 0.00137 0.00135 -0.00021 -0.00011 -0.00001 0.00009 0.00063 0.00078 0.00042 0.00057 -0.00087 -0.00105 -0.00001 -0.00017 -0.00017 -0.00002 0.00000 0.00015 0.00060 0.00053 0.00044 0.00037 -0.00008 -0.00008 -0.00009 -0.00004 -0.00004 -0.00005 -0.00029 -0.00028 -0.00029 -0.00015 -0.00017 -0.00013 -0.00004 -0.00006 -0.00002 -0.00011 -0.00013 -0.00009 -0.00098 -0.00109 -0.00103 -0.00114 -0.00076 -0.00087 0.00152 0.00171 0.00148 0.00167 0.00127 0.00146 0.00047 0.00044 0.00047 0.00047 0.00045 0.00048 0.00043 0.00040 0.00043 0.00008 0.00010 0.00011 0.00008 0.00011 0.00011 0.00004 0.00006 0.00006 0.00002 0.00006 0.00009 0.00013 0.00000 -0.00016 -0.00008 -0.00023 -0.00004 0.00000 -0.00008 -0.00004 0.00002 -0.00002 0.00018 0.00014 -0.00002 0.00003 -0.00006 -0.00001 0.00003 -0.00002 0.00007 0.00002 2.38075 2.37855 2.78375 1.87266 2.66719 2.67817 1.93842 2.66623 2.49932 2.60936 2.70277 1.93308 2.99557 2.93710 2.89915 2.95417 2.91695 2.09835 2.09014 2.91614 2.08676 2.08785 2.09434 2.07939 2.08916 2.08559 2.08766 2.68630 2.68137 2.66201 2.07630 2.66790 2.06217 2.67324 2.06971 2.67095 2.07009 2.06912 1.90441 2.14614 2.00892 2.12302 2.09249 2.26431 2.03052 1.98834 1.93616 1.88005 1.82094 1.92179 1.93629 1.96580 2.01454 1.90768 1.87006 1.90236 1.89622 1.86742 1.99074 1.89061 1.87356 1.90289 1.91352 1.88999 2.08333 2.17977 2.01951 2.10720 2.09776 2.07466 1.92659 1.94094 1.81351 1.94602 1.94035 1.89205 1.94384 1.94236 1.92026 1.90399 1.87285 1.87806 2.15577 1.98404 2.14334 2.02780 2.15986 2.09552 2.09778 2.09658 2.08883 2.07573 2.08064 2.12681 2.09679 2.08664 2.09975 2.11803 2.07265 2.09251 2.08252 2.09866 2.10201 1.13011 -1.03938 -3.07136 -3.04854 0.12777 -0.01388 -3.12076 0.12099 -3.03003 -2.90683 0.22533 2.92499 -0.30706 -0.02435 3.12752 -3.07566 0.05658 0.07305 -3.07790 3.11701 -0.02498 -0.03156 3.10963 -0.98193 -3.13316 1.13234 1.12252 -1.02871 -3.04639 -3.06791 1.06405 -0.95363 -3.06878 1.09208 -0.94521 1.13487 -0.98746 -3.02475 -1.05330 3.10756 1.07026 -1.51896 1.58575 0.59450 -2.58398 2.76575 -0.41272 1.53444 -1.51720 -0.55145 2.68010 -2.71471 0.51684 -3.13801 -0.97143 1.14214 -0.98397 1.18260 -2.98701 1.04511 -3.07149 -0.95792 -1.06122 1.06752 -3.13566 1.05431 -3.10014 -1.02013 3.12062 -1.03383 1.04617 -3.14114 -0.00211 0.00084 3.13987 3.13810 -0.00300 -0.00391 3.13818 0.00182 -3.14140 -3.13722 0.00274 0.00444 -3.13953 -3.13766 0.00155 -0.00134 3.14102 -3.14129 0.00107 -0.00183 3.13899 -3.14102 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.008158 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.421166e-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 R38 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 10 11 12 32 10 14 30 11 14 14 15 31 8 9 10 11 12 21 22 13 23 24 25 26 27 28 29 16 17 18 33 19 34 20 35 20 36 37 1.2599 1.2587 1.4731 0.991 1.4114 1.4172 1.0258 1.4109 1.3226 1.3808 1.4302 1.0229 1.5852 1.5543 1.5341 1.5633 1.5436 1.1104 1.1061 1.5432 1.1043 1.1048 1.1083 1.1004 1.1055 1.1037 1.1047 1.4215 1.4189 1.4087 1.0987 1.4118 1.0913 1.4146 1.0952 1.4134 1.0954 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 10 14 11 14 14 15 8 8 8 9 9 10 7 7 7 12 12 21 7 7 7 13 13 23 1 1 4 2 2 5 3 3 3 8 8 25 9 9 9 27 27 28 4 4 5 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 30 30 14 15 31 31 9 10 11 10 11 11 12 21 22 21 22 22 13 23 24 23 24 24 4 7 7 5 7 7 8 25 26 25 26 26 27 28 29 28 29 29 5 6 6 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 109.1163 122.9679 115.0988 121.6396 119.8938 129.7351 116.3398 113.9241 110.9354 107.7264 104.3353 110.1039 110.9286 112.6395 115.4275 109.3002 107.1425 108.9971 108.6461 106.9972 114.0576 108.3257 107.3463 109.0275 109.6381 108.2897 119.3635 124.8877 115.7159 120.7331 120.1807 118.8829 110.3892 111.2071 103.9062 111.4986 111.1721 108.4063 111.3749 111.2888 110.0215 109.0891 107.3075 107.6056 123.5181 113.6785 122.801 116.1852 123.7512 120.0636 120.194 120.1246 119.6813 118.9308 119.2113 121.8579 120.1375 119.556 120.3065 121.3543 118.7536 119.892 119.3193 120.2441 120.4365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 32 32 32 14 14 30 30 10 10 30 30 14 14 11 11 15 15 31 31 14 14 31 31 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 17 17 6 6 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 10 10 10 10 14 14 14 14 11 11 14 14 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 25 26 1 7 1 7 5 6 5 6 2 7 4 6 4 5 4 5 16 17 16 17 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 1 4 1 4 1 4 2 5 2 5 2 5 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 64.6737 -59.631 -176.0534 -174.6564 7.3268 -0.7944 -178.8113 6.8961 -173.653 -166.5734 12.8775 167.6392 -17.5333 -1.3947 179.2035 -176.2128 3.2426 4.1853 -176.3593 178.5572 -1.4618 -1.8331 178.1478 -56.2557 -179.5124 64.8835 64.3183 -58.9384 -174.5426 -175.7615 60.9819 -54.6223 -175.8194 62.5813 -54.1493 65.0256 -56.5738 -173.3043 -60.3435 178.0571 61.3266 -86.9741 90.9188 34.1213 -147.9859 158.5094 -23.5978 87.8297 -87.0272 -31.6807 153.4625 -155.614 29.5292 -179.8212 -55.6841 65.4127 -56.4046 67.7326 -171.1706 59.8562 -176.0066 -54.9098 -60.8081 61.1584 -179.6663 60.4027 -177.6308 -58.4555 178.7959 -59.2376 59.9377 -179.9753 -0.1241 0.0431 179.8943 179.7998 -0.1628 -0.22 179.8174 0.1066 -179.9891 -179.7452 0.1591 0.2535 -179.8803 -179.7849 0.0813 -0.0758 179.9655 -179.9794 0.0619 -0.1066 179.852 -179.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16809999999987 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0.92248 0.06388 0.18388 0.20033 1.17427 0.81419 0.72271 0.65733 0.88875 0.83615 0.94040 0.14964 0.04382 0.22169 1.17456 0.81380 0.79431 0.27169 0.82389 0.73074 0.92705 0.03858 0.15991 0.12692 1.17450 0.81384 0.78923 0.30735 0.88342 0.73219 0.88652 0.17951 0.17766 0.07269 1.17436 0.81421 0.74095 0.62407 0.87722 0.78902 0.93640 0.11722 0.11381 0.19494 1.17418 0.81431 0.72148 0.71044 0.91498 0.89495 0.92196 0.20484 0.16751 0.20538 1.17443 0.81441 0.78297 0.19656 0.83484 0.79959 0.88753 0.05639 0.16411 0.09216 1.17440 0.81406 0.76737 0.30210 0.81780 0.82080 0.93505 -0.09289 0.19051 -0.19088 1.17431 0.81410 0.74849 0.53675 0.91794 0.80249 0.92424 0.09312 0.26368 0.18514 1.17433 0.81405 0.75392 0.54439 0.96804 0.76339 0.90778 0.07787 0.21216 0.08755 1.17439 0.81414 0.75722 0.50277 0.93068 0.76262 0.92739 0.07771 0.22695 0.02562 1.17439 0.81408 0.75640 0.53027 0.91965 0.75323 0.94513 -0.04598 0.23815 0.14416 1.17438 0.81415 0.75533 0.51689 0.94102 0.76923 0.91446 0.12885 0.23769 0.00001 0.51329 0.28034 0.50265 0.22386 0.51173 0.24570 0.50779 0.24677 0.51277 0.23605 0.51741 0.26049 0.51624 0.26060 0.51322 0.23776 0.51237 0.25822 0.48782 0.19874 0.49630 0.20080 0.49661 0.17206 0.52040 0.25447 0.49894 0.16519 0.51838 0.24956 0.51714 0.24628 0.51867 0.24550 4.5655 -0.1033 5.2706 6.9738 -124.8566 -115.4982 -119.9398 -6.9354 2.0256 -3.4996 -4.7584 4.6000 0.1584 -6.9354 2.0256 -3.4996 235.1500 6.0339 52.6044 -16.2439 76.7017 20.3085 74.6585 11.4936 8.0687 3.0768 -7890.1481 -813.1280 -1061.3927 -738.7110 -238.1254 -380.7994 4.6890 -91.3911 -1.3668 -1551.4528 -1458.6188 -351.7262 -114.7215 -73.0202 -176.8452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:13,9,20,18,19,16,17,8,12,15,10,11,14,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.2,19.1,20.1/rA:37O1O1ONN2NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s3s8;s9;s4s5s6;s6;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s6;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.787418 0.000000 4.640250 5.509416 0.000000 2.307194 4.050911 5.222220 0.000000 4.169083 2.321630 5.602194 2.414093 0.000000 4.646938 4.687954 6.665773 2.342425 2.373734 0.000000 2.480284 2.450865 3.924654 2.494935 2.562292 4.223688 0.000000 3.267447 3.180680 2.477295 3.297119 3.262412 4.753186 1.585152 0.000000 2.911922 2.858777 4.462744 3.752529 3.831796 5.617745 1.554268 2.586335 0.000000 1.259857 3.709503 4.428787 1.411403 2.919968 3.672096 1.534135 2.519352 2.531503 0.000000 3.752907 1.258687 4.954259 2.808823 1.410886 3.657367 1.563321 2.486729 2.568192 2.577585 0.000000 3.285267 4.581356 1.473075 4.120514 4.703965 5.881509 2.645098 1.543587 3.108188 3.111986 3.923288 0.000000 3.375205 3.238245 5.981101 4.115915 4.195490 5.867065 2.598569 3.987459 1.543150 3.113605 3.098201 4.584241 0.000000 3.614018 3.502984 5.687686 1.417209 1.322601 1.380822 2.859521 3.554831 4.243543 2.485456 2.366415 4.753136 4.571900 0.000000 6.040418 5.211301 7.667763 3.734554 3.012241 1.430234 5.315688 5.759630 6.691140 5.000450 4.421627 7.012090 6.886991 2.545016 0.000000 6.995834 6.630538 8.714764 4.720473 4.407604 2.420877 6.592446 6.984372 7.984844 6.084365 5.809497 8.127912 8.145078 3.756037 1.421530 0.000000 6.712438 4.734025 7.906286 4.491279 2.937388 2.512752 5.477383 5.890660 6.759687 5.545693 4.262129 7.302789 6.944614 3.103618 1.418923 2.460693 0.000000 8.355478 7.480578 9.832762 6.060933 5.410334 3.725423 7.765283 8.112261 9.140026 7.393158 6.818131 9.326395 9.269500 4.981536 2.453424 1.408667 2.840835 0.000000 8.119511 5.876097 9.129751 5.881669 4.301789 3.777467 6.849233 7.198313 8.098454 6.957398 5.565922 8.622050 8.240537 4.508090 2.438157 2.814019 1.411787 2.440692 0.000000 8.858318 7.163806 10.027130 6.558272 5.374781 4.261630 7.883490 8.212979 9.197369 7.777510 6.722598 9.553917 9.318777 5.292868 2.833847 2.446728 2.463208 1.414615 1.413402 0.000000 3.612592 3.564018 2.693056 3.045358 2.985557 4.096598 2.215680 1.110406 3.540604 2.739745 2.706376 2.175212 4.801649 3.105050 5.035848 6.182317 5.244988 7.289494 6.518117 7.442195 0.000000 4.255410 2.865609 2.713242 4.195288 3.559122 5.379496 2.183942 1.106051 2.829425 3.461722 2.615230 2.167422 4.236214 4.185392 6.200642 7.493897 6.083137 8.504813 7.301222 8.427440 1.781684 0.000000 2.637990 3.919926 4.138913 4.107938 4.675498 6.209737 2.171275 2.819894 1.104264 2.722049 3.513063 2.750219 2.170674 4.873400 7.396948 8.622251 7.606414 9.847136 8.976917 10.012364 3.818804 3.223427 0.000000 3.951473 2.626067 4.451085 4.592532 4.175489 6.225490 2.158796 2.734603 1.104846 3.466767 2.780363 3.317313 2.178987 4.849149 7.161005 8.516584 7.031849 9.583122 8.300780 9.494765 3.756382 2.526869 1.790484 0.000000 2.618218 5.162523 2.139943 3.759397 4.913002 5.703651 2.892597 2.205632 3.421104 2.775519 4.306299 1.108274 4.716492 4.666826 6.957030 7.961461 7.454054 9.240181 8.809622 9.626200 2.585888 3.102128 2.892242 3.929542 0.000000 3.613302 4.736584 2.039574 4.815248 5.304085 6.708671 2.958516 2.195530 2.837487 3.607036 4.290834 1.100361 4.306635 5.483852 7.844607 9.019145 8.054488 10.214806 9.380546 10.384310 3.096068 2.485989 2.269375 2.887742 1.791420 0.000000 2.833108 3.941125 6.313654 3.714487 4.327543 5.585225 2.881608 4.359204 2.201613 2.809141 3.503530 4.854227 1.105537 4.393124 6.703702 7.851646 6.962703 9.042015 8.285171 9.241155 5.044790 4.842914 2.531033 3.107260 4.732669 4.699169 0.000000 4.096607 2.659657 6.530316 4.262827 3.797347 5.622563 2.882184 4.313867 2.199100 3.550372 2.779004 5.204121 1.103651 4.384948 6.461377 7.755326 6.346330 8.772780 7.562794 8.694751 5.010746 4.415572 3.098429 2.530938 5.438861 5.029873 1.799531 0.000000 4.146081 4.031985 6.517341 5.176897 5.260992 6.970133 3.544842 4.767934 2.183827 4.092538 4.095197 5.158613 1.104740 5.676131 7.978639 9.237705 7.992334 10.348482 9.260628 10.365690 5.686836 4.905390 2.497636 2.516848 5.325951 4.661540 1.780267 1.782148 0.000000 2.470118 5.051445 5.811370 1.025768 3.326332 2.551071 3.413464 4.150809 4.539488 2.067001 3.821261 4.744679 4.777224 2.141461 3.967519 4.685943 4.966473 6.081108 6.294312 6.777912 3.847641 5.120575 4.742932 5.464514 4.174060 5.455783 4.176431 4.999817 5.788748 0.000000 4.596445 5.535083 6.890542 2.435186 3.258691 1.022946 4.700056 5.190909 6.075588 3.840100 4.416671 6.116005 6.319685 2.050982 2.068478 2.495944 3.377302 3.902523 4.506349 4.728598 4.507748 5.955818 6.524398 6.794745 5.759703 6.984108 5.888246 6.207106 7.408420 2.222452 0.000000 4.792979 5.747371 0.990972 5.041577 5.472521 6.248289 4.175747 2.695392 5.000153 4.496915 5.069675 2.026843 6.474738 5.432839 7.198869 8.148945 7.510303 9.243642 8.690374 9.494946 2.488998 3.061245 4.769525 5.082253 2.408217 2.874910 6.719050 6.955145 7.127127 5.564473 6.414690 0.000000 6.830215 7.209967 8.799655 4.669526 4.910454 2.625310 6.815907 7.207832 8.209277 6.075534 6.258326 8.197488 8.370666 4.000534 2.189911 1.098730 3.456587 2.173559 3.912742 3.440193 6.396001 7.850548 8.732749 8.848858 7.886398 9.117045 7.952870 8.100997 9.460954 4.403121 2.246560 8.198820 0.000000 6.292489 3.709043 7.310939 4.234333 2.216283 2.756295 4.743331 5.184364 5.939478 5.066573 3.388851 6.668934 6.154717 2.824279 2.171528 3.443741 1.091257 3.931954 2.193242 3.459653 4.669391 5.252841 6.849328 6.108259 6.938792 7.333201 6.309032 5.510028 7.169373 4.902052 3.754261 7.022950 4.350272 0.000000 9.141729 8.554488 10.680951 6.882036 6.442799 4.589678 8.730891 9.058071 10.117941 8.252703 7.853547 10.206814 10.232347 5.910484 3.443047 2.169327 3.936057 1.095243 3.437411 2.182744 8.201686 9.497917 10.782764 10.603324 10.054225 11.125564 9.940926 9.765587 11.313295 6.779275 4.578305 10.043295 2.492987 5.027129 0.000000 8.760504 5.922326 9.509701 6.604407 4.731199 4.668906 7.243408 7.563554 8.395977 7.553417 5.841533 9.042169 8.527112 5.194606 3.426542 3.909454 2.163571 3.435016 1.095445 2.177373 6.954672 7.510390 9.338271 8.466553 9.345992 9.735046 8.692940 7.762173 9.492603 7.122370 5.481358 9.125827 5.008179 2.514947 4.346225 0.000000 9.949203 8.057427 10.997783 7.651076 6.389684 5.356378 8.917631 9.218200 10.210257 8.859558 7.705645 10.574784 10.312094 6.374194 3.928771 3.439541 3.453321 2.181816 2.182779 1.094929 8.442180 9.374232 11.050554 10.461013 10.679589 11.401527 10.262209 9.640930 11.341703 7.868591 5.801382 10.452106 4.344445 4.365301 2.518802 2.514015 0.000000 0.6267420 0.1632391 0.1584592 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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10344 LenP2D= 33117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.44D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -931.930277306058 -931.254849563787 0.675427742271 -931.978793832149 -0.723944268362 -932.370796418360 -0.392002586211 -932.368384547654 0.002411870706 -932.415309597461 -0.046925049807 -932.426266521111 -0.010956923650 -932.427207931672 -0.000941410561 -932.427245545711 -0.000037614039 -932.427252077733 -0.000006532022 -932.427302348600 -0.000050270867 -932.427302389314 -0.000000040714 -932.427302783554 -0.000000394240 -932.427302943052 -0.000000159497 -932.427302972050 -0.000000028998 -932.427302972676 -0.000000000626 -932.427302972887 -0.000000000212 -932.427302972910 -0.000000000023 -932.427302972919 -0.000000000009 -932.427302973 19 9.287136096584e+02 -5.248107837266e+03 1.850748014019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79622367e+00 -4.06304895e-02 2.07360685e+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 36 37 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.055402112 -0.013074416 0.048883125 -0.013293883 0.011498683 -0.076269520 -0.019698459 -0.015009231 -0.015408440 0.010450897 0.005241998 -0.019636778 0.011585617 0.000500377 0.002726598 -0.007485387 0.002328239 -0.013772697 0.008034841 0.000647053 -0.003807906 -0.007155054 -0.001807798 -0.009998378 -0.014870971 0.003004867 -0.004586640 0.062301137 0.009880597 -0.027757574 0.018145674 -0.011631902 0.079330723 -0.002572393 0.006617320 0.006358727 0.001531369 0.009378964 -0.000808690 -0.010272069 -0.003328377 0.008624947 -0.014813061 -0.004675606 0.017781103 -0.001610169 -0.000017077 -0.001435182 -0.011681636 0.001150681 -0.016856390 0.009427101 -0.000202999 0.007160242 0.001846760 0.001268528 -0.007361688 0.010734212 0.001935036 -0.004825156 0.000482547 -0.001792783 0.003503283 0.000857256 0.001788161 0.007082197 0.003016643 -0.000596324 -0.000111182 0.002912941 -0.002168319 0.002426220 0.001592003 0.005226853 -0.001451657 0.005446725 0.001920786 0.002873484 0.001760542 -0.001599963 0.006603647 0.003453968 -0.000526636 -0.002723023 -0.002940894 0.003093651 0.000179741 -0.003091755 -0.000188471 -0.000348473 -0.000718347 0.000661179 -0.001985173 0.005567286 -0.008702959 0.003203616 -0.002043983 -0.001261844 0.007070727 0.000983975 -0.000654555 0.007306356 0.002977223 -0.000026919 0.002337281 -0.000074928 0.000347933 -0.002651843 0.004616386 0.000775274 -0.001655626 0.079330723 0.015814344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.443749739821 -932.443766416829 -0.000016677008 -932.443765609875 0.000000806955 -932.443766690139 -0.000001080264 -932.443766740408 -0.000000050269 -932.443766752674 -0.000000012266 -932.443766753386 -0.000000000712 -932.443766753459 -0.000000000073 -932.443766753440 0.000000000020 -932.443766753 9 9.280064647139e+02 -5.226513541562e+03 1.840222622859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773259 -18.763039 -18.750471 -14.082750 -14.080074 -14.006591 -10.056748 -10.038574 -10.010446 -9.976494 -9.948556 -9.946922 -9.929392 -9.924762 -9.921000 -9.918977 -9.918005 -9.912759 -9.899031 -9.877973 -0.994818 -0.963622 -0.947596 -0.928320 -0.882629 -0.840193 -0.789329 -0.761817 -0.706578 -0.692568 -0.681770 -0.654569 -0.625484 -0.605453 -0.579475 -0.565455 -0.563888 -0.555890 -0.525469 -0.502631 -0.495131 -0.489481 -0.453878 -0.452196 -0.443122 -0.420840 -0.412268 -0.407785 -0.402951 -0.394247 -0.389846 -0.387095 -0.375112 -0.372272 -0.360457 -0.352210 -0.348349 -0.335137 -0.334342 -0.328085 -0.318947 -0.309619 -0.297828 -0.296523 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0.836710 0.844496 0.864184 0.874730 0.882313 0.896283 0.905887 0.916584 0.933090 0.948176 0.959857 0.984062 0.994216 1.001609 1.007552 1.017547 1.037786 1.038445 1.076781 1.098589 1.108407 1.111156 1.121151 1.145705 1.156005 1.163000 1.186291 1.199404 1.223486 1.261431 1.278500 1.314118 1.368214 1.400032 1.426827 1.429705 1.502500 1.538151 1.654618 1.742926 1.761044 22.272854 22.375705 22.421660 22.483910 22.534139 22.544363 22.563225 22.571290 22.617337 22.649092 22.655235 22.661931 22.676493 22.757700 31.434525 31.486089 31.547583 41.484250 41.557145 41.573255 29.116642 29.118962 29.116573 22.044899 22.043426 22.043839 15.958530 15.956298 15.955960 15.957210 15.956823 15.959441 15.954833 15.956114 15.956418 15.955658 15.956149 15.954177 15.957647 15.956955 2.290855 2.367597 2.310935 2.541892 2.064112 2.168189 1.554136 1.519823 1.680949 1.610335 1.448580 1.701637 1.680115 1.692214 1.467954 1.560772 1.494194 1.629051 1.573689 1.401790 1.568162 1.459704 1.350769 1.275436 1.461438 1.188499 1.442015 1.319011 1.330082 1.691748 1.251937 1.712935 1.912427 1.367214 1.406562 1.381641 1.644032 1.380032 1.375423 1.426984 1.370833 1.298409 1.318325 1.122931 1.691873 1.992254 1.901314 2.193559 1.208296 2.169650 2.282639 1.554451 2.317276 2.018739 1.657448 1.858156 1.741378 1.310582 2.071581 1.487755 1.546255 1.718963 1.477869 1.716754 1.244893 1.321561 1.783891 1.261840 1.462105 1.332930 1.725613 1.496151 1.588470 1.449235 1.522895 1.302444 1.308833 1.325047 1.651117 1.399615 1.556404 1.610970 1.513292 1.439460 1.304920 1.263113 1.440440 1.554536 1.601112 1.594434 1.529623 1.556972 1.336195 1.359141 1.571378 1.540436 1.262951 1.649779 1.789633 2.079000 1.631851 1.357154 1.752376 1.732867 1.869271 1.798241 1.542323 1.613459 1.820001 2.043918 1.715197 1.914937 1.791363 2.076223 1.656949 2.539774 2.012742 2.352707 2.305256 1.931383 1.894403 2.524840 2.376884 2.738919 1.885377 1.946720 2.860289 2.553227 2.334771 2.099179 2.296986 2.123506 2.177048 2.113753 2.376374 2.149516 1.904037 3.410885 1.822371 2.175974 2.054526 2.406198 2.696104 2.368248 2.779677 2.592328 2.738740 2.569043 2.645999 2.648976 2.618914 2.590432 2.624174 2.505019 2.992649 2.922853 2.701344 2.793472 2.801148 2.804363 2.923606 2.945076 2.821689 2.828505 2.849711 2.736348 2.869206 2.936056 2.938206 2.899883 2.877749 2.812618 2.726684 2.687909 2.547835 2.633429 2.663346 2.624968 2.820358 2.630486 2.734374 3.027232 2.700123 2.733409 3.180780 3.012645 3.016992 3.410113 3.793940 3.354735 3.930839 4.691605 5.165984 5.257479 57.409176 57.398607 57.406145 57.397665 57.408076 57.406511 57.401223 57.409111 57.392117 57.399890 57.388306 57.394712 57.381678 57.381680 80.071756 80.073303 80.071530 105.850451 105.841001 105.841302 9.280064647139D+02 PT6570S 2018-02-23T09:43:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.192609 -0.148742 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77326 -18.76304 -18.75047 -14.08275 -14.08007 -14.00659 -10.05675 -10.03857 -10.01045 -9.97649 -9.94856 -9.94692 -9.92939 -9.92476 -9.92100 -9.91898 -9.91800 -9.91276 -9.89903 -9.87797 -0.99482 -0.96362 -0.94760 -0.92832 -0.88263 -0.84019 -0.78933 -0.76182 -0.70658 -0.69257 -0.68177 -0.65457 -0.62548 -0.60545 -0.57948 -0.56545 -0.56389 -0.55589 -0.52547 -0.50263 -0.49513 -0.48948 -0.45388 -0.45220 -0.44312 -0.42084 -0.41227 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|36 H 1S|2S|37 H 1S|2S 1.13253 0.85913 0.97441 0.86510 1.19257 1.01818 1.16295 0.34586 0.36781 0.30170 1.13254 0.85912 0.97803 0.85903 1.32637 0.99662 1.04421 0.42608 0.32037 0.24527 1.13238 0.85946 0.94925 0.90888 1.15855 0.99631 1.27336 0.39721 0.26248 0.49239 1.15916 0.83104 0.82694 0.73470 0.97715 1.16362 0.98142 0.09845 0.48271 0.17433 1.15963 0.83037 0.87462 0.73203 1.04973 0.93697 0.98777 0.15922 0.27115 0.04217 1.15909 0.83119 0.82027 0.74862 0.97169 1.15116 1.00812 0.12857 0.42898 0.20374 1.17435 0.81387 0.72349 0.57760 0.88737 0.87010 0.83437 0.05609 0.02146 -0.02108 1.17434 0.81404 0.72666 0.64916 0.89184 0.83332 0.91950 0.10687 0.11895 0.20832 1.17428 0.81423 0.72276 0.66200 0.86369 0.85822 0.94084 0.14413 0.05831 0.16568 1.17459 0.81390 0.79020 0.29131 0.81956 0.71717 0.92550 0.04650 0.16871 0.12545 1.17456 0.81389 0.78685 0.33705 0.87345 0.75266 0.84427 0.18228 0.13687 0.10070 1.17440 0.81421 0.74082 0.62679 0.92911 0.73636 0.91821 0.15861 0.08070 0.17595 1.17422 0.81434 0.72141 0.70947 0.92675 0.86448 0.92149 0.23461 0.14118 0.21997 1.17439 0.81440 0.78282 0.17843 0.83893 0.81361 0.88839 0.06439 0.15576 0.09047 1.17440 0.81410 0.76609 0.31157 0.81257 0.83400 0.92085 -0.09171 0.16076 -0.15264 1.17434 0.81412 0.74766 0.54976 0.91166 0.80811 0.90752 0.09220 0.25457 0.18555 1.17436 0.81406 0.75460 0.55523 0.96160 0.77507 0.88715 0.07791 0.21697 0.09479 1.17442 0.81416 0.75710 0.51540 0.92207 0.77421 0.90723 0.07214 0.22164 0.03979 1.17442 0.81411 0.75640 0.54021 0.91035 0.76541 0.92568 -0.04143 0.22650 0.14875 1.17441 0.81418 0.75519 0.53094 0.93482 0.77543 0.89519 0.12901 0.21470 0.02433 0.51299 0.28209 0.50808 0.22235 0.51284 0.26386 0.51017 0.26083 0.51443 0.26151 0.51777 0.24521 0.51103 0.26548 0.50982 0.24442 0.51052 0.27064 0.48670 0.19092 0.49760 0.19964 0.49109 0.17829 0.51566 0.26793 0.50239 0.16242 0.51549 0.25361 0.51481 0.25141 0.51510 0.25122 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.220234 -0.187644 -0.430264 -0.429527 -0.043655 -0.451438 0.062384 -0.443001 -0.404125 0.127107 -0.002588 -0.355175 -0.727936 0.198404 0.450009 -0.445491 -0.311735 -0.198159 -0.220409 -0.248214 0.204916 0.269565 0.223303 0.229001 0.224059 0.237020 0.223489 0.245758 0.218844 0.322384 0.302762 0.330617 0.216414 0.335191 0.230900 0.233780 0.233687 0.00000 1.99220598e+00 -8.19470985e-01 1.84248462e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0637 -2.0829 4.6831 7.2049 -120.0684 -122.7689 -120.1170 -8.7120 4.0838 -2.7072 0.9163 -1.7841 0.8678 -8.7120 4.0838 -2.7072 177.0288 -8.3222 30.0655 17.1043 42.4422 -9.0393 69.2452 -14.2111 21.4857 -0.9566 -6985.1887 -1188.0275 -1011.0456 -355.7368 -49.0744 -29.7839 24.7666 22.6268 36.1278 -1663.5896 -1405.0600 -410.9568 -129.0214 -57.2053 2.4789 0 -932.4437668 6.138E-9 5.522E-6 0.6812674,-1.3264438,0.6451764,-6.4771911,3.0361804,-2.0127442 C01 [X(C14H17N3O3)] 1.992206 -0.819471 1.8424846 @ 0.000000052 -0.000000199 0.000000462 0.000002908 -0.000007494 0.000003197 0.000015156 0.000004236 -0.000009013 -0.000000384 -0.000002140 -0.000002419 0.000006519 -0.000014059 0.000000761 0.000004555 0.000002560 0.000002375 -0.000005094 0.000024344 -0.000007304 0.000010382 -0.000010730 -0.000001000 0.000001599 -0.000015381 -0.000005934 0.000002874 0.000000162 0.000008217 -0.000005902 0.000002688 -0.000002009 -0.000006110 -0.000005111 0.000005115 -0.000003436 0.000002806 -0.000004792 -0.000009144 0.000011645 -0.000012263 -0.000005478 0.000006703 0.000004150 0.000003214 0.000000342 -0.000001476 0.000000748 0.000008519 0.000000334 -0.000001043 0.000004729 0.000005617 0.000001856 0.000000335 0.000002118 -0.000000640 0.000002377 -0.000000968 0.000001693 -0.000001209 0.000001828 -0.000000524 -0.000004092 0.000000457 -0.000001412 -0.000004311 -0.000003108 0.000000049 -0.000002664 0.000001637 0.000004886 -0.000001457 -0.000000132 -0.000003925 -0.000002578 0.000003511 -0.000001806 0.000000136 -0.000004714 -0.000001930 -0.000000591 -0.000003995 -0.000000744 -0.000002070 -0.000005348 -0.000002734 0.000000831 0.000003030 0.000000936 0.000006656 0.000001775 -0.000004961 -0.000006563 0.000014630 -0.000000975 0.000002508 0.000002446 -0.000001677 -0.000006699 -0.000001544 0.000000501 0.000004720 0.000002414 -0.000000683 -0.000001137 -0.000000182 0.000000673 0.000002192 0.000002125 258.16809999999987 AuxInfo=1/0/N:13,9,20,18,19,16,17,8,12,15,10,11,14,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.2,19.1,20.1/rA:37O1O1ONN2NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s3s8;s9;s4s5s6;s6;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s6;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000257118 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16809999999987 0 1 AuxInfo=1/0/N:13,9,20,18,19,16,17,8,12,15,10,11,14,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.2,19.1,20.1/rA:37O1O1ONN2NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s3s8;s9;s4s5s6;s6;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s6;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-817.inp" -scrdir="/scratch/" chk=000257118-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 000257118 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000072 0.100511 0.028290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.295166e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1525.8406341018 234 548 234 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:13,9,20,18,19,16,17,8,12,15,10,11,14,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.2,19.1,20.1/rA:37O1O1ONN2NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s3s8;s9;s4s5s6;s6;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s6;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.787418 0.000000 4.640250 5.509416 0.000000 2.307194 4.050911 5.222220 0.000000 4.169084 2.321630 5.602194 2.414094 0.000000 4.646938 4.687955 6.665772 2.342425 2.373734 0.000000 2.480284 2.450865 3.924654 2.494936 2.562292 4.223688 0.000000 3.267447 3.180680 2.477295 3.297119 3.262412 4.753186 1.585152 0.000000 2.911922 2.858776 4.462744 3.752530 3.831796 5.617745 1.554268 2.586334 0.000000 1.259857 3.709503 4.428786 1.411404 2.919968 3.672096 1.534136 2.519352 2.531503 0.000000 3.752908 1.258687 4.954259 2.808824 1.410886 3.657368 1.563321 2.486729 2.568191 2.577586 0.000000 3.285268 4.581356 1.473075 4.120515 4.703965 5.881509 2.645098 1.543587 3.108188 3.111986 3.923288 0.000000 3.375205 3.238244 5.981101 4.115916 4.195490 5.867065 2.598569 3.987459 1.543151 3.113605 3.098201 4.584242 0.000000 3.614019 3.502984 5.687686 1.417209 1.322601 1.380822 2.859521 3.554832 4.243543 2.485457 2.366415 4.753137 4.571900 0.000000 6.040418 5.211301 7.667763 3.734553 3.012240 1.430234 5.315687 5.759630 6.691139 5.000450 4.421626 7.012090 6.886990 2.545015 0.000000 6.995834 6.630538 8.714764 4.720473 4.407603 2.420877 6.592445 6.984372 7.984843 6.084365 5.809497 8.127912 8.145078 3.756037 1.421530 0.000000 6.712438 4.734025 7.906286 4.491278 2.937387 2.512752 5.477383 5.890660 6.759686 5.545692 4.262128 7.302789 6.944613 3.103617 1.418923 2.460693 0.000000 8.355478 7.480578 9.832761 6.060932 5.410334 3.725423 7.765283 8.112261 9.140025 7.393158 6.818131 9.326395 9.269500 4.981536 2.453424 1.408667 2.840836 0.000000 8.119511 5.876097 9.129750 5.881669 4.301788 3.777467 6.849233 7.198313 8.098454 6.957398 5.565922 8.622050 8.240536 4.508089 2.438157 2.814020 1.411787 2.440693 0.000000 8.858318 7.163807 10.027130 6.558272 5.374781 4.261630 7.883490 8.212979 9.197369 7.777511 6.722598 9.553917 9.318777 5.292868 2.833848 2.446728 2.463209 1.414616 1.413402 0.000000 3.612593 3.564018 2.693056 3.045358 2.985556 4.096598 2.215680 1.110406 3.540604 2.739745 2.706375 2.175213 4.801649 3.105050 5.035847 6.182317 5.244987 7.289493 6.518117 7.442195 0.000000 4.255410 2.865610 2.713241 4.195288 3.559122 5.379496 2.183942 1.106051 2.829424 3.461721 2.615230 2.167422 4.236214 4.185392 6.200642 7.493897 6.083137 8.504813 7.301222 8.427440 1.781683 0.000000 2.637989 3.919926 4.138913 4.107938 4.675499 6.209737 2.171275 2.819893 1.104265 2.722048 3.513063 2.750219 2.170675 4.873400 7.396947 8.622250 7.606413 9.847136 8.976917 10.012364 3.818804 3.223427 0.000000 3.951473 2.626067 4.451085 4.592533 4.175489 6.225490 2.158796 2.734603 1.104845 3.466767 2.780363 3.317313 2.178987 4.849149 7.161005 8.516584 7.031848 9.583122 8.300780 9.494765 3.756382 2.526869 1.790485 0.000000 2.618218 5.162523 2.139944 3.759397 4.913002 5.703650 2.892597 2.205631 3.421104 2.775518 4.306299 1.108274 4.716493 4.666826 6.957030 7.961460 7.454054 9.240180 8.809621 9.626200 2.585889 3.102128 2.892242 3.929543 0.000000 3.613302 4.736584 2.039574 4.815249 5.304085 6.708671 2.958516 2.195529 2.837487 3.607036 4.290834 1.100360 4.306636 5.483853 7.844607 9.019145 8.054487 10.214805 9.380546 10.384310 3.096068 2.485988 2.269375 2.887742 1.791421 0.000000 2.833108 3.941125 6.313654 3.714488 4.327544 5.585225 2.881608 4.359204 2.201613 2.809142 3.503530 4.854228 1.105537 4.393124 6.703701 7.851646 6.962702 9.042014 8.285171 9.241155 5.044790 4.842914 2.531033 3.107261 4.732670 4.699169 0.000000 4.096607 2.659657 6.530316 4.262828 3.797348 5.622563 2.882184 4.313867 2.199100 3.550372 2.779004 5.204121 1.103650 4.384948 6.461377 7.755326 6.346330 8.772780 7.562794 8.694751 5.010746 4.415572 3.098429 2.530938 5.438861 5.029873 1.799531 0.000000 4.146081 4.031985 6.517341 5.176898 5.260993 6.970133 3.544842 4.767934 2.183828 4.092538 4.095197 5.158613 1.104740 5.676131 7.978638 9.237704 7.992333 10.348482 9.260628 10.365690 5.686836 4.905390 2.497637 2.516848 5.325951 4.661540 1.780267 1.782147 0.000000 2.470118 5.051444 5.811369 1.025767 3.326333 2.551071 3.413463 4.150809 4.539488 2.067000 3.821261 4.744679 4.777225 2.141462 3.967519 4.685943 4.966472 6.081107 6.294312 6.777912 3.847641 5.120574 4.742931 5.464513 4.174059 5.455782 4.176431 4.999817 5.788748 0.000000 4.596446 5.535083 6.890542 2.435186 3.258691 1.022945 4.700056 5.190909 6.075587 3.840100 4.416671 6.116005 6.319685 2.050982 2.068477 2.495943 3.377302 3.902522 4.506349 4.728598 4.507748 5.955818 6.524398 6.794745 5.759702 6.984108 5.888245 6.207106 7.408420 2.222452 0.000000 4.792979 5.747371 0.990972 5.041578 5.472522 6.248289 4.175747 2.695393 5.000153 4.496915 5.069675 2.026844 6.474739 5.432840 7.198869 8.148944 7.510303 9.243642 8.690374 9.494947 2.488999 3.061245 4.769525 5.082254 2.408217 2.874909 6.719051 6.955146 7.127128 5.564473 6.414690 0.000000 6.830215 7.209967 8.799655 4.669525 4.910453 2.625309 6.815907 7.207832 8.209277 6.075534 6.258326 8.197488 8.370666 4.000534 2.189911 1.098730 3.456587 2.173559 3.912742 3.440194 6.396001 7.850548 8.732749 8.848858 7.886397 9.117045 7.952870 8.100997 9.460954 4.403121 2.246560 8.198820 0.000000 6.292490 3.709044 7.310940 4.234334 2.216283 2.756296 4.743332 5.184365 5.939478 5.066574 3.388852 6.668934 6.154718 2.824279 2.171528 3.443741 1.091256 3.931954 2.193241 3.459653 4.669391 5.252842 6.849328 6.108260 6.938793 7.333201 6.309032 5.510029 7.169373 4.902053 3.754261 7.022951 4.350272 0.000000 9.141730 8.554489 10.680952 6.882036 6.442800 4.589679 8.730891 9.058072 10.117941 8.252704 7.853548 10.206815 10.232347 5.910484 3.443048 2.169328 3.936058 1.095244 3.437412 2.182745 8.201687 9.497917 10.782764 10.603324 10.054225 11.125564 9.940926 9.765587 11.313295 6.779276 4.578306 10.043295 2.492988 5.027129 0.000000 8.760504 5.922327 9.509701 6.604408 4.731199 4.668906 7.243408 7.563554 8.395976 7.553418 5.841533 9.042170 8.527112 5.194606 3.426543 3.909455 2.163572 3.435017 1.095445 2.177373 6.954672 7.510391 9.338272 8.466553 9.345992 9.735046 8.692940 7.762173 9.492603 7.122371 5.481358 9.125828 5.008179 2.514947 4.346226 0.000000 9.949203 8.057427 10.997782 7.651075 6.389683 5.356378 8.917631 9.218200 10.210256 8.859558 7.705645 10.574784 10.312093 6.374193 3.928771 3.439541 3.453321 2.181817 2.182779 1.094928 8.442180 9.374232 11.050553 10.461013 10.679588 11.401527 10.262208 9.640929 11.341703 7.868591 5.801382 10.452106 4.344445 4.365300 2.518803 2.514014 0.000000 C14H17N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:13,9,20,18,19,16,17,8,12,15,10,11,14,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.2,19.1,20.1/rA:37O1O1ONN2NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s3s8;s9;s4s5s6;s6;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s6;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6267419 0.1632391 0.1584592 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= 11935 NPrTT= 61197 LenC2= 10344 LenP2D= 33117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.44D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -931.941676777888 -931.035714062136 0.905962715751 -931.894894925124 -0.859180862987 -932.195806842064 -0.300911916940 -932.378010574445 -0.182203732381 -932.434557016819 -0.056546442374 -932.442076567894 -0.007519551075 -932.443282682129 -0.001206114235 -932.443550677095 -0.000267994967 -932.443590493789 -0.000039816694 -932.443593164058 -0.000002670270 -932.443703770066 -0.000110606008 -932.443703833472 -0.000000063405 -932.443704110793 -0.000000277321 -932.443704280358 -0.000000169565 -932.443704329653 -0.000000049295 -932.443704332614 -0.000000002961 -932.443704332745 -0.000000000131 -932.443704332816 -0.000000000071 -932.443704332817 -0.000000000001 -932.443704333 20 9.280067706452e+02 -5.226514027050e+03 1.840222917970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501086. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 6.12D+02 1.77D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.08D+02 2.09D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 3.52D-01 5.77D-02. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.70D-04 1.22D-03. 80 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.18D-08 2.37D-05. 7 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.90D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.15D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 533 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.304 -15.776 145.392 -6.534 -27.969 153.332 482.613 -43.385 275.152 -10.550 -112.901 324.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3004.500S 2018-02-23T09:56:38.000+01:00 -18.77325 -18.76304 -18.75048 -14.08274 -14.08006 -14.00658 -10.05674 -10.03857 -10.01045 -9.97649 -9.94855 -9.94692 -9.92939 -9.92476 -9.92100 -9.91897 -9.91800 -9.91275 -9.89903 -9.87797 -0.99481 -0.96362 -0.94759 -0.92832 -0.88262 -0.84019 -0.78932 -0.76182 -0.70658 -0.69257 -0.68177 -0.65457 -0.62548 -0.60545 -0.57947 -0.56545 -0.56389 -0.55589 -0.52547 -0.50263 -0.49513 -0.48948 -0.45387 -0.45219 -0.44312 -0.42083 -0.41227 -0.40778 -0.40295 -0.39425 -0.38984 -0.38709 -0.37511 -0.37227 -0.36045 -0.35220 -0.34835 -0.33514 -0.33434 -0.32808 -0.31895 -0.30962 -0.29783 -0.29652 -0.28895 -0.27874 -0.25063 -0.24545 -0.24134 -0.23361 -0.22439 -0.21500 -0.20684 -0.10252 -0.05431 -0.05232 -0.03874 -0.00018 0.00904 0.03524 0.04869 0.07005 0.07967 0.08890 0.09507 0.09694 0.11104 0.12003 0.12180 0.12265 0.13203 0.13670 0.13989 0.14450 0.15264 0.15949 0.16369 0.16462 0.17293 0.17603 0.17894 0.19387 0.19650 0.20616 0.20862 0.21592 0.22346 0.22883 0.23452 0.24035 0.24580 0.25747 0.26031 0.26585 0.26990 0.28443 0.29038 0.29608 0.29952 0.30773 0.31158 0.31723 0.32259 0.33020 0.33268 0.34115 0.34523 0.35117 0.36520 0.36905 0.37450 0.37684 0.38719 0.39154 0.39294 0.40369 0.41265 0.41791 0.42147 0.42652 0.43289 0.43874 0.45521 0.46626 0.47024 0.47287 0.49049 0.49934 0.52154 0.52966 0.54244 0.54617 0.56299 0.57153 0.58309 0.59474 0.59610 0.60917 0.61544 0.62126 0.64288 0.66529 0.68317 0.69137 0.70343 0.72743 0.74912 0.75512 0.78023 0.79110 0.80184 0.80917 0.83499 0.83672 0.84451 0.86418 0.87473 0.88232 0.89628 0.90590 0.91659 0.93309 0.94817 0.95985 0.98409 0.99422 1.00159 1.00758 1.01756 1.03781 1.03847 1.07681 1.09857 1.10843 1.11116 1.12116 1.14571 1.15599 1.16299 1.18630 1.19940 1.22344 1.26143 1.27850 1.31413 1.36823 1.40005 1.42684 1.42968 1.50249 1.53820 1.65462 1.74293 1.76107 22.27286 22.37571 22.42166 22.48391 22.53414 22.54437 22.56323 22.57129 22.61734 22.64909 22.65523 22.66194 22.67649 22.75771 31.43454 31.48610 31.54759 41.48425 41.55715 41.57325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.220217 -0.187694 -0.430275 -0.429407 -0.043706 -0.451468 0.062163 -0.442566 -0.404212 0.127043 -0.002426 -0.355270 -0.727875 0.198415 0.449991 -0.445376 -0.311692 -0.198190 -0.220447 -0.248201 0.204844 0.269481 0.223318 0.228996 0.224049 0.237027 0.223476 0.245744 0.218833 0.322362 0.302752 0.330615 0.216406 0.335131 0.230917 0.233785 0.233670 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 O O N N N C C C C C C C C C C C C C C -0.220217 -0.187694 -0.099659 -0.107045 -0.043706 -0.148717 0.062163 0.031759 0.048103 0.127043 -0.002426 0.105807 -0.039822 0.198415 0.449991 -0.228969 0.023440 0.032727 0.013338 -0.014531 0.00000 1.99932125e+00 -1.37202787e+00 1.46811970e+00 2.93304187e+02 -1.57759657e+01 1.45392309e+02 -6.53448175e+00 -2.79685530e+01 1.53331574e+02 -9.4814 -3.5088 0.0005 0.0005 0.0008 6.5423 15.2814 39.0895 54.2037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5103 39.0179 54.1961 70.2669 80.3905 92.1231 115.5451 123.4084 135.8643 161.4865 184.8978 205.1408 219.5303 249.2679 263.0368 267.8314 290.0037 304.9488 314.7310 339.6636 379.9711 407.6660 478.4049 482.4919 492.1225 504.7016 549.3487 568.7314 609.9776 624.1438 643.3853 668.9633 681.5917 697.1191 708.3235 742.8039 756.7553 769.8978 782.0523 793.3234 835.5262 845.4034 912.7831 925.2940 926.2554 965.0412 978.1638 984.7479 989.7616 1000.0922 1013.7788 1025.7691 1027.1197 1054.5420 1085.7549 1094.4396 1100.3162 1139.3445 1165.6475 1173.8200 1186.1970 1188.3673 1204.8491 1247.9605 1269.7621 1294.2564 1302.0768 1315.1723 1324.6703 1334.5927 1347.9325 1384.1568 1387.2251 1391.7779 1408.5769 1442.4365 1447.1801 1459.8316 1482.8956 1483.4088 1484.6975 1488.7798 1540.2105 1560.5938 1606.6668 1612.0749 1633.9906 1640.1660 2970.5080 2986.9432 2991.7207 3015.9520 3051.0328 3068.7081 3081.3551 3096.9053 3103.1017 3105.8054 3136.7244 3149.0508 3168.6816 3188.1927 3489.1653 3524.1878 3556.2573 5.8719 4.2225 5.4853 2.0223 3.9223 4.8940 2.8788 4.3449 5.7503 5.9894 4.4791 1.6290 4.0016 2.8163 3.5467 3.7804 4.4218 1.2545 2.4608 3.2380 5.9058 2.9370 6.9133 2.3141 5.1494 3.5704 2.7433 3.0165 6.5663 6.3402 1.5238 4.0371 6.7288 2.0379 4.0883 2.3022 3.6910 1.6736 2.4452 1.3743 4.3373 1.2776 2.9356 1.9652 1.4707 4.3652 1.3467 6.1281 5.5107 3.6274 1.3054 1.7131 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