Gaussian 09 GINC-KIMIK2024 CBGUSER 000099749 EM64L-G09RevD.01 27-Jun-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 320.21429999999975 0 1 AuxInfo=1/0/N:24,25,21,18,17,22,20,8,13,10,9,15,16,14,11,19,23,12,7,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,24.1,25.1/rA:37O1O1OO1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s9;s1s5s7;s8;s11s13;s5s10;s6s11;s9;s10;s2s6s14;s16;s17s20;s15;s3s4s13;s18;s22s24;s8;s8;s5;s17;s18;s6;s20;s21;s22;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11186.inp" -scrdir="/scratch/" chk=000099749.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 000099749 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 16 17 17 18 18 20 20 21 22 22 24 24 25 12 19 23 37 23 12 15 28 16 19 31 8 9 10 12 13 26 27 11 17 15 18 14 16 14 23 19 22 20 21 29 24 30 21 32 33 25 34 25 35 36 1.2227 1.2164 1.349 0.981 1.2172 1.3987 1.3891 1.0132 1.3994 1.4096 1.0132 1.5725 1.5143 1.518 1.5552 1.5217 1.0998 1.0991 1.3791 1.3987 1.3938 1.385 1.448 1.3852 1.3371 1.4656 1.5025 1.3807 1.3757 1.4155 1.0869 1.3984 1.0842 1.4029 1.0836 1.0875 1.3957 1.084 1.4064 1.0868 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 23 12 12 15 16 16 19 8 8 8 9 9 10 7 7 7 13 13 26 7 7 11 7 7 15 9 9 14 1 1 5 8 8 14 11 11 13 5 5 10 6 6 11 9 9 21 10 10 24 2 2 6 16 16 21 17 17 20 15 15 25 3 3 4 18 18 25 22 22 24 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 15 28 28 19 31 31 9 10 12 10 12 12 13 26 27 26 27 27 11 17 17 15 18 18 14 16 16 5 7 7 14 23 23 13 19 19 10 22 22 11 20 20 21 29 29 24 30 30 6 14 14 21 32 32 20 33 33 25 34 34 4 13 13 25 35 35 24 36 36 112.0864 111.49 124.9113 123.5972 111.272 123.5405 125.1802 113.1202 110.3946 108.2772 111.7384 111.1935 101.4628 116.5985 108.6968 109.2015 106.3394 109.6469 105.7904 117.3708 126.5772 115.8775 109.5984 130.1671 120.2333 127.9041 124.0826 107.9714 126.7529 125.8453 107.4003 121.7817 117.1747 120.9863 117.7334 107.0228 135.1772 110.0466 127.2639 122.6895 109.4612 129.7297 120.7941 120.6615 120.6157 118.7136 118.1883 121.4861 120.3256 128.5371 127.2276 104.2324 117.0015 122.0478 120.946 121.5507 119.0757 119.3634 117.2911 121.8348 120.8741 125.9613 109.5594 124.4793 120.868 119.6504 119.4815 120.7294 119.7524 119.5181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 37 37 15 15 28 28 12 12 28 28 19 19 31 31 16 16 31 31 9 9 9 10 10 10 12 12 12 8 8 10 10 12 12 8 8 9 9 12 12 8 8 9 9 10 10 7 7 26 26 27 27 7 7 17 17 7 7 11 11 7 7 18 18 7 7 15 15 9 9 16 16 9 9 14 14 8 8 23 23 8 8 14 14 11 11 13 13 5 5 10 10 6 6 11 11 9 9 29 29 10 10 30 30 16 16 32 32 15 15 34 34 18 18 35 35 3 3 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 23 23 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 17 17 17 17 15 15 15 15 18 18 18 18 14 14 14 14 16 16 16 16 14 14 14 14 23 23 23 23 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 21 21 21 21 25 25 25 25 25 25 25 25 4 13 1 7 1 7 10 22 10 22 11 20 11 20 2 14 2 14 13 26 27 13 26 27 13 26 27 11 17 11 17 11 17 15 18 15 18 15 18 1 5 1 5 1 5 14 23 14 23 14 23 14 16 14 16 21 29 21 29 5 22 5 22 24 30 24 30 13 19 13 19 6 20 6 20 11 19 11 19 3 4 3 4 2 6 2 6 25 34 25 34 21 32 21 32 20 33 20 33 25 35 25 35 17 33 17 33 24 36 24 36 22 36 22 36 0.0273 -179.989 -179.1443 0.4298 0.4147 179.9887 -0.2368 179.823 -179.8026 0.2572 -0.0842 178.4915 -179.142 -0.5663 -179.3191 1.263 -0.28 -179.6979 27.368 -92.7386 152.2966 -98.6744 141.2191 26.2542 151.0778 30.9713 -83.9935 -19.9604 165.0628 105.3611 -69.6157 -142.0529 42.9703 -114.329 65.2528 118.8558 -61.5624 0.303 179.8848 -64.6572 115.7638 60.2036 -119.3754 179.147 -0.432 -19.3147 163.4129 102.0436 -75.2288 -144.0175 38.7102 3.4633 -173.8928 178.981 1.6249 174.9859 -3.8951 -0.0563 -178.9373 -0.0688 179.8746 -179.6989 0.2445 -179.791 0.2236 -0.247 179.7676 6.7742 -175.7478 -175.5276 1.9504 176.6054 -2.1195 -1.2018 -179.9266 2.0716 -174.5065 179.241 2.6629 27.309 -152.707 -149.9864 29.9976 178.637 -1.9349 -4.5304 174.8978 179.8496 -0.1015 -0.0837 179.9652 -177.5361 1.6785 0.9005 -179.8849 -1.0417 -179.8719 177.8603 -0.9699 0.1049 -179.9371 -179.9095 0.0484 0.6048 179.4318 -178.6191 0.2079 -0.0627 -179.9879 179.8889 -0.0363 0.0514 179.9768 -179.9066 0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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= 15225 NPrTT= 79962 LenC2= 13495 LenP2D= 43908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.32D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00429 0.00696 0.01148 0.01280 0.01415 0.01477 0.01515 0.01632 0.01749 0.01776 0.01857 0.01956 0.01994 0.02012 0.02048 0.02066 0.02083 0.02088 0.02096 0.02119 0.02183 0.02207 0.02229 0.02252 0.02257 0.02365 0.02552 0.02876 0.03506 0.04637 0.05577 0.05897 0.06260 0.09634 0.09729 0.11073 0.12156 0.13710 0.15937 0.15990 0.15999 0.16000 0.16001 0.16002 0.16008 0.16017 0.16126 0.19467 0.21591 0.21877 0.22071 0.22620 0.22717 0.23521 0.23799 0.24158 0.24326 0.24623 0.24949 0.24976 0.25060 0.25268 0.25640 0.26796 0.27620 0.29243 0.29682 0.30063 0.31396 0.33721 0.33830 0.34602 0.35087 0.35177 0.35186 0.35218 0.35493 0.35541 0.35622 0.36302 0.39553 0.40023 0.42156 0.42385 0.42674 0.43422 0.43959 0.44609 0.44725 0.45450 0.45499 0.45550 0.45949 0.46798 0.47101 0.47677 0.48773 0.50199 0.51037 0.52371 0.58235 0.91465 0.95155 0.96229 RFO step: Lambda=-3.80729794D-07. 1 2 0.00085372 0.00000085 0.00000101 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.37224 2.36923 2.66870 1.88073 2.36327 2.64563 2.68158 1.92804 2.66967 2.69700 1.92605 2.96945 2.90189 2.89904 2.95964 2.89132 2.10105 2.08325 2.64643 2.67509 2.68524 2.65198 2.74536 2.68139 2.60066 2.80939 2.88212 2.65639 2.65480 2.68055 2.06909 2.68299 2.06952 2.68991 2.06800 2.07078 2.67933 2.06973 2.67393 2.06895 2.07028 1.89406 1.96186 2.13415 2.18629 1.96258 2.20161 2.11897 1.93831 1.97946 1.86401 1.93606 1.95409 1.78593 2.02704 1.86925 1.90539 1.87493 1.92462 1.85383 2.02406 2.20728 2.04844 1.90544 2.28675 2.09099 2.21712 2.14770 1.91711 2.19648 2.21671 1.86968 2.05025 2.06991 2.16168 2.08161 1.85153 2.34371 1.90177 2.24796 2.13346 1.87278 2.31247 2.09781 2.08999 2.10517 2.08801 2.07540 2.10796 2.09982 2.16678 2.29460 1.82070 2.04056 2.13742 2.10520 2.14129 2.07417 2.06769 2.04928 2.12555 2.10835 2.12465 1.93216 2.22573 2.10367 2.08980 2.08972 2.11352 2.08139 2.08827 -0.02387 -3.12952 3.10250 -0.01388 0.00389 -3.11249 0.01183 -3.12943 3.10891 -0.03235 -0.01004 3.11433 3.12386 -0.03495 3.10745 0.01131 -0.02686 -3.12300 0.73941 -1.35499 2.92803 -1.45481 2.73397 0.73380 2.87453 0.78013 -1.22004 -0.48237 2.75064 1.73583 -1.31434 -2.56434 0.66868 -2.00449 1.14014 2.08327 -1.05528 -0.00353 3.14111 -1.02188 2.09411 1.10330 -2.06389 -3.10576 0.01023 -0.56959 2.62556 1.52174 -1.56629 -2.74840 0.44675 0.05438 -3.02792 3.11321 0.03091 3.04389 -0.10290 -0.00515 3.13124 -0.00437 3.13692 3.13457 -0.00732 -3.13469 0.00788 0.01022 -3.13041 0.15937 -3.08615 -3.03505 0.00262 3.09544 -0.03147 0.00416 -3.12274 0.11428 -2.88762 -3.08394 0.19734 0.39540 -2.70765 -2.68896 0.49118 -3.09958 -0.00820 -0.08474 3.00665 -3.14146 0.00059 0.00050 -3.14064 -3.11746 0.02431 0.00510 -3.13630 -0.02045 3.12979 3.12629 -0.00665 -0.00665 3.13610 3.13398 -0.00646 0.02018 -3.13003 -3.12160 0.01138 0.00320 -3.13983 -3.13885 0.00130 -0.00014 -3.14029 3.14029 0.00015 -0.00007 -0.00002 0.00009 -0.00003 -0.00007 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00004 -0.00002 0.00000 0.00006 0.00000 -0.00001 -0.00006 -0.00003 -0.00003 -0.00007 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 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0.00004 0.00049 0.00030 0.00009 -0.00009 -0.00024 -0.00073 -0.00004 -0.00053 0.00021 -0.00028 0.00003 0.00092 0.00008 0.00098 0.00021 0.00110 0.00009 0.00036 -0.00054 -0.00026 -0.00031 -0.00018 0.00037 0.00050 0.00012 -0.00004 0.00028 0.00012 -0.00002 0.00014 -0.00022 -0.00006 -0.00030 -0.00051 -0.00055 -0.00076 0.00012 0.00000 0.00035 0.00024 0.00022 0.00055 -0.00074 -0.00042 -0.00299 -0.00402 -0.00203 -0.00306 -0.00039 0.00085 -0.00069 0.00055 -0.00019 -0.00023 0.00001 -0.00003 -0.00001 -0.00007 0.00014 0.00009 -0.00023 -0.00011 -0.00036 -0.00025 0.00019 0.00025 0.00004 0.00009 -0.00003 -0.00015 0.00003 -0.00009 -0.00004 -0.00010 0.00000 -0.00006 -0.00006 0.00000 -0.00012 -0.00005 -0.00001 0.00001 0.00005 -0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00007 -0.00002 -0.00002 0.00014 -0.00020 -0.00006 0.00005 -0.00003 -0.00002 -0.00005 -0.00003 0.00007 -0.00003 0.00000 0.00009 0.00003 0.00002 -0.00011 0.00007 -0.00003 -0.00007 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00011 0.00002 -0.00007 0.00006 0.00006 0.00013 -0.00020 0.00015 -0.00025 0.00000 0.00001 0.00012 -0.00003 0.00020 0.00002 -0.00015 -0.00001 -0.00006 -0.00001 0.00020 -0.00026 0.00004 0.00006 -0.00011 0.00005 0.00003 -0.00007 0.00003 0.00001 -0.00001 -0.00001 0.00016 -0.00024 0.00005 -0.00006 -0.00006 0.00011 -0.00004 0.00008 -0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00005 0.00006 -0.00003 0.00019 0.00001 0.00006 -0.00007 0.00001 -0.00007 0.00006 0.00000 0.00002 0.00000 -0.00002 -0.00011 0.00003 0.00009 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00016 -0.00024 -0.00003 0.00031 -0.00040 -0.00006 -0.00018 -0.00006 0.00020 0.00032 0.00125 0.00093 0.00065 0.00033 0.00189 -0.00178 0.00246 -0.00121 -0.00107 -0.00119 -0.00112 -0.00100 -0.00113 -0.00105 -0.00084 -0.00096 -0.00089 0.00065 0.00087 0.00044 0.00066 0.00048 0.00070 0.00034 0.00015 0.00033 0.00014 0.00021 0.00002 -0.00026 -0.00061 0.00000 -0.00035 0.00004 -0.00031 0.00063 0.00116 0.00077 0.00130 0.00072 0.00126 0.00017 0.00039 -0.00005 0.00018 -0.00035 -0.00008 -0.00013 0.00013 -0.00004 -0.00015 0.00013 0.00001 0.00015 0.00015 -0.00006 -0.00006 -0.00065 -0.00075 -0.00085 -0.00095 -0.00030 -0.00003 -0.00011 0.00016 0.00021 0.00036 -0.00037 -0.00021 -0.00183 -0.00225 -0.00126 -0.00168 -0.00243 0.00162 -0.00257 0.00147 -0.00010 -0.00013 0.00004 0.00001 0.00019 0.00023 -0.00016 -0.00012 -0.00006 0.00017 -0.00031 -0.00009 0.00005 0.00006 0.00005 0.00007 0.00020 -0.00002 0.00016 -0.00006 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 2.37223 2.36924 2.66875 1.88071 2.36332 2.64564 2.68156 1.92803 2.66960 2.69698 1.92603 2.96959 2.90169 2.89898 2.95969 2.89129 2.10104 2.08320 2.64640 2.67517 2.68521 2.65198 2.74545 2.68142 2.60068 2.80928 2.88218 2.65636 2.65474 2.68051 2.06908 2.68299 2.06952 2.68992 2.06799 2.07077 2.67935 2.06971 2.67394 2.06894 2.07027 1.89395 1.96189 2.13408 2.18635 1.96265 2.20173 2.11878 1.93846 1.97920 1.86401 1.93607 1.95421 1.78590 2.02723 1.86927 1.90524 1.87492 1.92457 1.85382 2.02427 2.20703 2.04847 1.90550 2.28664 2.09104 2.21715 2.14763 1.91714 2.19649 2.21671 1.86967 2.05041 2.06967 2.16174 2.08155 1.85147 2.34382 1.90173 2.24804 2.13342 1.87276 2.31246 2.09783 2.09001 2.10513 2.08804 2.07539 2.10791 2.09988 2.16675 2.29479 1.82072 2.04062 2.13735 2.10521 2.14122 2.07424 2.06769 2.04930 2.12556 2.10833 2.12454 1.93219 2.22583 2.10364 2.08984 2.08971 2.11353 2.08137 2.08828 -0.02371 -3.12976 3.10246 -0.01357 0.00348 -3.11255 0.01165 -3.12949 3.10912 -0.03203 -0.00879 3.11526 3.12451 -0.03462 3.10934 0.00953 -0.02441 -3.12421 0.73835 -1.35618 2.92691 -1.45581 2.73285 0.73275 2.87370 0.77917 -1.22093 -0.48172 2.75151 1.73627 -1.31368 -2.56386 0.66937 -2.00415 1.14030 2.08360 -1.05514 -0.00332 3.14113 -1.02214 2.09351 1.10330 -2.06424 -3.10572 0.00993 -0.56897 2.62672 1.52251 -1.56499 -2.74768 0.44801 0.05455 -3.02753 3.11316 0.03109 3.04354 -0.10299 -0.00528 3.13137 -0.00441 3.13677 3.13470 -0.00731 -3.13454 0.00802 0.01016 -3.13046 0.15872 -3.08690 -3.03590 0.00167 3.09514 -0.03149 0.00404 -3.12258 0.11449 -2.88726 -3.08431 0.19712 0.39357 -2.70990 -2.69022 0.48949 -3.10201 -0.00658 -0.08731 3.00812 -3.14156 0.00046 0.00053 -3.14063 -3.11727 0.02455 0.00495 -3.13642 -0.02050 3.12996 3.12598 -0.00674 -0.00660 3.13616 3.13402 -0.00640 0.02038 -3.13005 -3.12143 0.01132 0.00315 -3.13988 -3.13886 0.00129 -0.00014 -3.14029 3.14028 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000022 0.005782 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.669630e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 16 17 17 18 18 20 20 21 22 22 24 24 25 12 19 23 37 23 12 15 28 16 19 31 8 9 10 12 13 26 27 11 17 15 18 14 16 14 23 19 22 20 21 29 24 30 21 32 33 25 34 25 35 36 1.2553 1.2537 1.4122 0.9952 1.2506 1.4 1.419 1.0203 1.4127 1.4272 1.0192 1.5714 1.5356 1.5341 1.5662 1.53 1.1118 1.1024 1.4004 1.4156 1.421 1.4034 1.4528 1.4189 1.3762 1.4867 1.5252 1.4057 1.4049 1.4185 1.0949 1.4198 1.0951 1.4234 1.0943 1.0958 1.4178 1.0953 1.415 1.0948 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 23 12 12 15 16 16 19 8 8 8 9 9 10 7 7 7 13 13 26 7 7 11 7 7 15 9 9 14 1 1 5 8 8 14 11 11 13 5 5 10 6 6 11 9 9 21 10 10 24 2 2 6 16 16 21 17 17 20 15 15 25 3 3 4 18 18 25 22 22 24 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 15 28 28 19 31 31 9 10 12 10 12 12 13 26 27 26 27 27 11 17 17 15 18 18 14 16 16 5 7 7 14 23 23 13 19 19 10 22 22 11 20 20 21 29 29 24 30 30 6 14 14 21 32 32 20 33 33 25 34 34 4 13 13 25 35 35 24 36 36 108.5215 112.4065 122.2776 125.2652 112.4477 126.1427 121.4081 111.0569 113.4145 106.8001 110.9281 111.9612 102.3261 116.1406 107.1003 109.1708 107.4258 110.2729 106.2167 115.9702 126.4681 117.3667 109.1736 131.0211 119.8051 127.0316 123.0543 109.8425 125.849 127.0083 107.125 117.4704 118.5972 123.8553 119.2674 106.0848 134.2847 108.9632 128.7984 122.2384 107.3025 132.4949 120.1956 119.7478 120.6176 119.634 118.9118 120.7772 120.3109 124.1474 131.4707 104.3186 116.9157 122.4652 120.6192 122.6867 118.8414 118.4701 117.4152 121.7852 120.7995 121.7332 110.7046 127.5251 120.5311 119.7368 119.7321 121.096 119.2547 119.6493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 15 15 28 28 12 12 28 28 19 19 31 31 16 16 31 31 9 9 9 10 10 10 12 12 12 8 8 10 10 12 12 8 8 9 9 12 12 8 8 9 9 10 10 7 7 26 26 27 27 7 7 17 17 7 7 11 11 7 7 18 18 7 7 15 15 9 9 16 16 9 9 14 14 8 8 23 23 8 8 14 14 11 11 13 13 5 5 10 10 6 6 11 11 9 9 29 29 10 10 30 30 16 16 32 32 15 15 34 34 18 18 35 3 3 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 23 23 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 17 17 17 17 15 15 15 15 18 18 18 18 14 14 14 14 16 16 16 16 14 14 14 14 23 23 23 23 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 21 21 21 21 25 25 25 25 25 25 25 4 13 1 7 1 7 10 22 10 22 11 20 11 20 2 14 2 14 13 26 27 13 26 27 13 26 27 11 17 11 17 11 17 15 18 15 18 15 18 1 5 1 5 1 5 14 23 14 23 14 23 14 16 14 16 21 29 21 29 5 22 5 22 24 30 24 30 13 19 13 19 6 20 6 20 11 19 11 19 3 4 3 4 2 6 2 6 25 34 25 34 21 32 21 32 20 33 20 33 25 35 25 35 17 33 17 33 24 36 24 36 22 36 22 -1.3676 -179.3083 177.76 -0.795 0.2227 -178.3323 0.6779 -179.3033 178.1277 -1.8535 -0.575 178.4382 178.9842 -2.0026 178.0439 0.6483 -1.539 -178.9346 42.3653 -77.6351 167.7636 -83.3545 156.6451 42.0438 164.6987 44.6983 -69.903 -27.638 157.6001 99.456 -75.306 -146.9257 38.3124 -114.8489 65.3254 119.3626 -60.4631 -0.202 179.9723 -58.5496 119.9837 63.2145 -118.2522 -177.947 0.5863 -32.6353 150.4336 87.1893 -89.7418 -157.4719 25.597 3.1159 -173.4869 178.3738 1.7711 174.4021 -5.8958 -0.2952 179.4069 -0.2506 179.732 179.5978 -0.4195 -179.6044 0.4512 0.5853 -179.359 9.1311 -176.8231 -173.8956 0.1501 177.3554 -1.8028 0.2381 -178.9201 6.5479 -165.4487 -176.6969 11.3065 22.6549 -155.1367 -154.0661 28.1423 -177.593 -0.4697 -4.8551 172.2682 -179.9926 0.0338 0.0285 -179.9452 -178.6175 1.3931 0.2925 -179.6969 -1.1715 179.324 179.1235 -0.3811 -0.381 179.6851 179.5636 -0.3702 1.1561 -179.3376 -178.8543 0.652 0.1834 -179.8992 -179.8427 0.0747 -0.0082 -179.9252 179.9256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 320.21429999999975 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4.301666 4.946676 2.388349 4.736860 0.000000 3.065984 4.782145 2.768299 3.753802 3.461526 4.696199 1.571365 0.000000 3.183357 4.956662 5.132322 5.302260 3.484049 3.624267 1.535614 2.561496 0.000000 3.643181 6.125391 4.895094 5.275699 2.311556 5.463566 1.534105 2.595871 2.528744 0.000000 4.266128 3.613535 4.792185 4.481526 4.754207 2.280689 2.490533 2.797707 1.400430 3.391764 0.000000 1.255336 6.882036 5.110032 6.235669 1.400006 6.038741 1.566175 2.518876 2.570969 2.414996 3.773299 0.000000 4.445158 3.317642 2.385178 2.457452 4.839623 3.693635 2.632230 1.530021 2.975878 3.401813 2.441192 3.922652 0.000000 4.864782 2.535849 3.652893 3.062942 5.342263 2.332297 2.956886 2.485462 2.553896 3.756419 1.452782 4.365411 1.376208 0.000000 3.547629 7.515959 5.788600 6.504140 1.419030 6.778386 2.409258 3.521218 3.499343 1.420966 4.615382 2.342688 4.630202 5.094279 0.000000 5.385874 3.552506 5.952345 5.282649 5.956700 1.412729 3.832385 4.196892 2.478353 4.607249 1.418928 5.001164 3.634114 2.350181 5.799648 0.000000 3.548572 5.985831 6.530269 6.670767 3.800232 4.208910 2.635554 3.896954 1.415598 3.328239 2.405768 3.096553 4.380579 3.795057 3.943451 2.826157 0.000000 5.013448 5.860306 5.155765 4.980227 3.634111 5.376994 2.673759 3.377814 3.271572 1.403366 3.709881 3.805743 3.638718 3.849878 2.443554 4.739141 4.067344 0.000000 6.251959 1.253740 4.549354 3.304317 6.821082 1.427192 4.436433 3.975809 3.749751 5.142099 2.380007 5.831562 2.674150 1.525151 6.518203 2.360602 4.734907 5.000220 0.000000 5.634698 4.888714 7.200389 6.659023 6.172279 2.578925 4.415782 5.140356 2.889877 5.113452 2.447891 5.316579 4.865040 3.676552 6.101781 1.404862 2.493819 5.339301 3.740792 0.000000 4.805984 5.938439 7.411041 7.226960 5.210221 3.789570 3.906788 4.978161 2.451266 4.551689 2.763217 4.487425 5.126220 4.202835 5.272056 2.410454 1.418489 5.023555 4.710408 1.423439 0.000000 4.860623 8.522429 6.764989 7.349670 2.547423 7.836963 3.756712 4.773673 4.745186 2.475116 5.791680 3.706710 5.755886 6.222361 1.405701 6.893769 5.058495 2.868530 7.575928 7.135120 6.288614 0.000000 5.588493 3.377430 1.412216 1.250591 5.908134 4.591406 3.937596 2.593960 4.455661 4.463949 3.840540 5.106895 1.486665 2.526603 5.617220 4.874561 5.862957 4.475353 3.280424 6.194753 6.576060 6.592788 0.000000 6.017072 7.087239 6.218083 6.019948 4.198922 6.647274 3.917971 4.656266 4.568384 2.431413 5.085444 4.764666 4.975668 5.235009 2.796114 6.016203 5.148671 1.419776 6.300102 6.485777 6.075206 2.466733 5.632561 0.000000 5.950136 8.311302 6.934327 7.114777 3.778857 7.757571 4.329759 5.220253 5.162972 2.817102 5.964725 4.721149 5.876165 6.257280 2.412804 6.965387 5.561273 2.461519 7.458602 7.285066 6.627462 1.417841 6.576421 1.414984 0.000000 2.628786 5.099603 2.955839 4.296378 3.768459 4.971867 2.175501 1.111829 2.921201 3.485347 3.167404 2.576671 2.143828 2.954364 4.199992 4.460860 4.112473 4.426672 4.322088 5.335481 5.149769 5.528927 3.073279 5.697490 6.149988 0.000000 3.442446 5.477778 2.463738 3.827473 3.424790 5.665906 2.195955 1.102411 3.497200 2.712145 3.824240 2.820039 2.173738 3.373332 3.392771 5.230050 4.775497 3.429451 4.815763 6.174376 5.946646 4.484353 2.687323 4.497580 4.930250 1.770896 0.000000 2.684519 8.844434 6.635132 7.884214 1.020274 7.982996 3.369630 4.343077 4.397979 3.292088 5.704600 2.127571 5.780833 6.320842 2.174032 6.871336 4.544187 4.556881 7.802285 6.990780 5.926541 2.900950 6.798027 4.943816 4.278955 4.508491 4.214842 0.000000 3.275682 7.019516 7.082126 7.454436 3.285972 5.302629 2.902895 4.336877 2.186677 3.410623 3.409839 2.847489 5.104545 4.722204 3.612237 3.920646 1.094913 4.328005 5.775775 3.473653 2.178727 4.648079 6.566702 5.219909 5.349907 4.508251 5.067021 3.857190 0.000000 5.488512 4.910540 4.868139 4.249498 4.488904 4.567755 2.978535 3.387042 3.249755 2.177529 3.252943 4.377352 3.169915 3.175424 3.443093 4.152930 4.176351 1.095145 4.124907 4.929105 4.910329 3.963639 3.936731 2.187364 3.453550 4.453153 3.603680 5.464741 4.688742 0.000000 7.351835 2.667493 6.656848 5.385843 8.006484 1.019221 5.741300 5.704751 4.566906 6.432970 3.267402 7.018853 4.649906 3.311456 7.743865 2.175568 4.990032 6.270984 2.142846 2.970689 4.337443 8.767032 5.419657 7.483672 8.630159 5.942937 6.668127 8.952687 6.081083 5.417631 0.000000 6.652835 5.316634 8.130342 7.424136 7.223868 2.949094 5.509417 6.196380 3.983933 6.160542 3.455918 6.386017 5.812979 4.545916 7.138346 2.195842 3.479317 6.292218 4.303339 1.094340 2.193296 8.116523 7.069251 7.374759 8.204215 6.362398 7.237585 8.016950 4.365922 5.821195 2.964872 0.000000 5.396341 6.954375 8.471085 8.320085 5.750342 4.720125 4.798493 5.972095 3.436720 5.344939 3.858913 5.156904 6.208007 5.297746 5.876531 3.402329 2.170840 5.833596 5.745816 2.171199 1.095809 6.790138 7.665056 6.749006 7.173579 6.098083 6.909003 6.343135 2.488503 5.809246 5.133462 2.503306 0.000000 5.235725 9.571142 7.580459 8.338834 2.877072 8.841719 4.596242 5.611988 5.601444 3.472784 6.741326 4.220545 6.714543 7.224709 2.190319 7.838288 5.777975 3.963778 8.609031 7.987633 7.024888 1.095252 7.535182 3.460361 2.190919 6.255123 5.259410 2.838063 5.200374 5.058876 9.774299 8.958209 7.419604 0.000000 7.054347 7.225314 6.711592 6.184520 5.292610 6.921659 4.837844 5.445299 5.346542 3.424189 5.658063 5.808660 5.515336 5.687902 3.890911 6.448584 5.927153 2.180938 6.557815 6.952643 6.695500 3.453088 6.013650 1.094843 2.176576 6.527826 5.287829 6.034032 6.092403 2.515560 7.673683 7.754201 7.362745 4.357953 0.000000 6.954510 9.247544 7.855044 7.978951 4.701227 8.727963 5.423660 6.285288 6.230536 3.912588 7.013639 5.746682 6.906159 7.288313 3.408584 7.960236 6.553617 3.450143 8.436640 8.233907 7.565407 2.174550 7.518922 2.176260 1.095544 7.217996 5.931221 5.058397 6.289405 4.353207 9.567447 9.108749 8.041480 2.514079 2.499920 0.000000 6.383384 4.999553 0.995241 2.389263 6.763085 6.470952 5.258450 3.747329 6.086797 5.735445 5.669496 6.064582 3.244898 4.431962 6.608842 6.761845 7.492881 5.862313 5.131490 8.056270 8.339665 7.486094 1.969213 6.821159 7.561710 3.936481 3.348042 7.492900 8.059420 5.526439 7.255039 8.949781 9.410162 8.288220 7.211948 8.416817 0.000000 0.3028420 0.2016440 0.1647096 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= 266 266 267 267 267 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 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= 15225 NPrTT= 79962 LenC2= 13470 LenP2D= 43721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.90D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 267 267 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1139.73338579474 -1139.85207351767 -0.118687722927 -1139.94665180864 -0.094578290974 -1139.30883470797 0.637817100674 -1140.16696492337 -0.858130215399 -1140.19973443968 -0.032769516319 -1140.20879603225 -0.009061592565 -1140.21013060953 -0.001334577278 -1140.21017742064 -0.000046811112 -1140.21018960517 -0.000012184532 -1140.21028875954 -0.000099154369 -1140.21028860741 0.000000152134 -1140.21028924387 -0.000000636464 -1140.21028944643 -0.000000202563 -1140.21028950706 -0.000000060621 -1140.21028950966 -0.000000002606 -1140.21028951004 -0.000000000377 -1140.21028951014 -0.000000000104 -1140.21028951007 0.000000000072 -1140.21028951 19 1.136551646938e+03 -6.942668216382e+03 2.525564875646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83383796e+00 6.92221590e-01 -4.14736229e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010396949 0.009295047 0.044237627 -0.050368063 -0.022919638 -0.014767124 0.014893222 -0.023036640 0.031808241 -0.032713877 -0.027009716 -0.031468239 -0.002225213 0.003468669 0.011886611 -0.004897674 0.003931503 -0.001546826 0.004608455 -0.010045214 -0.000580791 -0.003640021 0.008412693 0.001313066 0.001796034 -0.000385693 0.001957593 -0.015584546 0.003724396 -0.000422444 -0.006971974 -0.018342854 0.000278169 0.007226689 -0.005416285 -0.027177320 0.015711371 -0.019533521 0.006630750 0.009674515 0.026269290 -0.005372898 0.006065815 0.000129254 0.001568479 -0.012646075 0.008572995 -0.005923189 0.008844025 0.012136845 0.000492247 -0.006399882 -0.000435113 -0.003544192 0.030605832 0.012536591 0.012154055 -0.000981973 0.019219725 -0.003149655 0.010338071 -0.001020507 0.003298079 0.014064803 -0.001284249 -0.001804956 0.015875063 0.029559409 0.001126581 0.005974845 -0.003581947 -0.012416238 0.001527255 -0.002721608 -0.011683367 -0.000435268 0.000251979 0.006799511 0.001740542 -0.001997234 -0.000614990 0.001998492 0.001257473 0.006713994 0.005587819 0.001203298 0.002434958 -0.007251458 0.000190413 -0.002272690 -0.006111948 -0.001275688 -0.002033271 -0.004074222 0.006471568 -0.002087527 0.001926842 0.004840183 0.000428419 0.007286801 0.000365024 0.002940788 -0.000330263 -0.001355637 -0.005619623 0.004562660 -0.000957262 -0.003629342 -0.005279747 -0.010517550 0.000045513 0.050368063 0.012719551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1140.23471372927 -1140.23485856499 -0.000144835716 -1140.23485284083 0.000005724157 -1140.23486010764 -0.000007266808 -1140.23481427122 0.000045836420 -1140.23481347869 0.000000792533 -1140.23481478032 -0.000001301630 -1140.23481487021 -0.000000089896 -1140.23481497105 -0.000000100837 -1140.23481497975 -0.000000008696 -1140.23481497998 -0.000000000231 -1140.23481498003 -0.000000000052 -1140.23481498001 0.000000000017 -1140.23481498 13 1.134887751419e+03 -6.886804408197e+03 2.498511084068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812393 -18.769477 -18.759381 -18.756817 -14.058569 -14.050771 -10.042083 -10.023152 -10.020999 -9.969257 -9.968021 -9.957012 -9.956952 -9.947815 -9.940639 -9.929922 -9.928012 -9.927747 -9.927004 -9.926176 -9.924205 -9.923495 -9.922304 -9.918339 -9.916713 -1.017206 -0.973555 -0.968601 -0.937789 -0.897231 -0.894151 -0.811780 -0.785243 -0.773292 -0.745193 -0.710130 -0.693050 -0.686779 -0.674659 -0.644897 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13252 0.85914 0.97623 0.85520 1.29284 1.02774 1.05512 0.42107 0.36100 0.22239 1.13255 0.85910 0.98004 0.86030 1.11770 1.22156 1.02623 0.28347 0.34674 0.35271 1.13237 0.85937 0.95329 0.89496 1.23864 1.02657 1.17621 0.48471 0.24892 0.41372 1.13257 0.85909 0.98137 0.86070 1.02240 1.25600 1.08414 0.29891 0.39788 0.29976 1.15915 0.83106 0.82646 0.73914 0.98891 1.14667 0.98619 0.13929 0.45038 0.14048 1.15915 0.83110 0.82351 0.74634 1.00637 0.96862 1.14210 0.20089 0.13783 0.43751 1.17428 0.81372 0.71078 0.69357 0.88137 0.86885 0.86013 0.01255 0.08976 -0.00905 1.17425 0.81405 0.71913 0.72013 0.86004 0.90143 0.91386 0.12467 0.19350 0.19008 1.17436 0.81370 0.75450 0.40349 0.89672 0.90990 0.78334 -0.27068 -0.15441 0.16760 1.17432 0.81378 0.74434 0.43682 0.88298 0.81062 0.91478 -0.17202 0.19454 -0.08883 1.17418 0.81368 0.74053 0.52299 0.92327 0.90148 0.84400 0.03447 -0.03256 0.20726 1.17455 0.81391 0.78735 0.26267 0.85304 0.73931 0.88311 0.20923 0.16424 0.09609 1.17438 0.81375 0.75173 0.48732 0.86882 0.90150 0.80264 -0.00738 -0.09014 0.08554 1.17433 0.81364 0.74593 0.54404 0.87311 0.93161 0.80259 -0.00199 -0.04756 0.15507 1.17436 0.81391 0.76239 0.34191 0.96071 0.81310 0.81122 -0.06801 0.18704 -0.01644 1.17434 0.81387 0.76342 0.31222 0.82390 0.95826 0.80659 0.01010 -0.11980 0.16496 1.17433 0.81401 0.74628 0.58036 0.92184 0.90389 0.80269 0.21506 0.05163 0.22387 1.17437 0.81398 0.75084 0.57415 0.94704 0.76417 0.90540 0.17736 0.21552 0.05429 1.17454 0.81390 0.78828 0.23992 0.88358 0.82774 0.76890 0.14177 0.14058 0.17485 1.17432 0.81414 0.74378 0.55860 0.90316 0.91235 0.81806 0.11936 0.10010 0.23783 1.17443 0.81411 0.75752 0.53626 0.88730 0.94067 0.76370 -0.00556 0.11211 0.20170 1.17432 0.81413 0.74544 0.53687 0.92489 0.80397 0.90449 0.14212 0.24382 0.06481 1.17460 0.81379 0.79917 0.28329 0.78128 0.88149 0.78699 0.16154 0.17019 0.10289 1.17439 0.81415 0.75281 0.52872 0.90307 0.77807 0.92726 -0.03083 0.24488 0.15987 1.17443 0.81415 0.75639 0.53861 0.93098 0.76152 0.90493 0.05278 0.22954 0.04125 0.50062 0.21300 0.50817 0.23571 0.48769 0.19079 0.51466 0.24520 0.51418 0.23372 0.48731 0.18424 0.51323 0.24565 0.51497 0.25956 0.51352 0.24784 0.51491 0.25224 0.51525 0.25456 0.47235 0.14140 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.203248 -0.180398 -0.428777 -0.192824 -0.407722 -0.453416 -0.095969 -0.611133 0.521477 0.288660 -0.129301 0.016504 0.211837 0.009232 0.219802 0.292148 -0.433943 -0.377105 0.045931 -0.381701 -0.182239 -0.354850 0.044778 -0.252396 -0.204577 0.286375 0.256122 0.321521 0.240142 0.252103 0.328456 0.241121 0.225469 0.238638 0.232849 0.230182 0.386254 0.00000 1.87828282e+00 9.87810655e-01 -5.10990544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7741 2.5108 -1.2988 5.5482 -133.0627 -126.9449 -151.6039 -16.0202 -4.5826 -10.4797 4.1412 10.2589 -14.4001 -16.0202 -4.5826 -10.4797 143.6499 9.2495 -58.6010 -37.5509 65.7026 31.2801 1.0001 -16.4643 21.6765 44.4870 -4689.0988 -2349.9492 -1643.7272 -291.7936 -38.9916 80.7514 -196.6697 -145.3503 -27.7864 -1289.6837 -1013.3307 -774.9375 -107.8067 -37.7141 -48.8272 0 -1140.234815 5.651E-9 5.836E-5 3.0788522,7.6272526,-10.7061048,-11.9106004,-3.4070217,-7.7914218 C01 [X(C19H12N2O4)] 1.8782828 0.9878107 -0.5109905 @ 0.000004008 -0.000022522 -0.000066741 0.000073658 -0.000010208 -0.000128972 0.000005120 -0.000085374 0.000068617 0.000010176 0.000014625 0.000087556 0.000012017 -0.000038378 -0.000031234 0.000113348 0.000054554 -0.000107414 -0.000021011 0.000021232 0.000062453 -0.000018377 -0.000057962 -0.000025626 -0.000032656 -0.000101564 -0.000017093 0.000054690 0.000017959 0.000003639 0.000096273 0.000070492 0.000004724 -0.000007181 0.000071182 0.000049324 -0.000034381 -0.000006073 -0.000030150 -0.000034174 -0.000080981 -0.000124175 0.000014210 0.000012439 0.000004254 -0.000059128 0.000041557 -0.000014647 0.000001928 0.000054785 0.000013087 -0.000029303 -0.000000217 -0.000005162 -0.000163094 0.000027991 0.000378227 -0.000024439 -0.000099390 -0.000000759 0.000049214 0.000031879 0.000023573 -0.000035993 0.000001064 0.000033601 0.000030712 0.000090896 -0.000128678 -0.000013886 -0.000008800 -0.000007762 0.000019118 -0.000010185 -0.000022048 0.000013897 -0.000006775 0.000008977 -0.000008513 0.000038434 -0.000004126 -0.000009758 0.000007757 -0.000004610 -0.000003526 -0.000005251 -0.000010928 0.000006791 -0.000007628 0.000009209 -0.000000991 -0.000035941 -0.000003023 0.000004963 -0.000001868 -0.000002863 -0.000011883 -0.000006497 -0.000012502 -0.000008502 -0.000000009 -0.000016211 0.000004437 -0.000001009 0.000004884 -0.000006617 0.000001474 0.000002233 0.000008854 0.000028312 0.000010370 320.21429999999975 AuxInfo=1/0/N:24,25,21,18,17,22,20,8,13,10,9,15,16,14,11,19,23,12,7,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,24.1,25.1/rA:37O1O1OO1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s9;s1s5s7;s8;s11s13;s5s10;s6s11;s9;s10;s2s6s14;s16;s17s20;s15;s3s4s13;s18;s22s24;s8;s8;s5;s17;s18;s6;s20;s21;s22;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000099749 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:24,25,21,18,17,22,20,8,13,10,9,15,16,14,11,19,23,12,7,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,24.1,25.1/rA:37O1O1OO1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s9;s1s5s7;s8;s11s13;s5s10;s6s11;s9;s10;s2s6s14;s16;s17s20;s15;s3s4s13;s18;s22s24;s8;s8;s5;s17;s18;s6;s20;s21;s22;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11890.inp" -scrdir="/scratch/" chk=000099749-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 000099749 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000379 0.000069 0.038684 0.011054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.666422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2113.1707625155 274 648 274 86 86 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 0 320.21429999999975 AuxInfo=1/0/N:24,25,21,18,17,22,20,8,13,10,9,15,16,14,11,19,23,12,7,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,24.1,25.1/rA:37O1O1OO1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s9;s1s5s7;s8;s11s13;s5s10;s6s11;s9;s10;s2s6s14;s16;s17s20;s15;s3s4s13;s18;s22s24;s8;s8;s5;s17;s18;s6;s20;s21;s22;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.276878 0.000000 5.429516 4.640467 0.000000 6.785325 2.999886 2.327261 0.000000 2.365254 7.862945 5.878413 6.963998 0.000000 6.411638 2.370132 5.806068 4.708153 7.028349 0.000000 2.528963 5.485502 4.301666 4.946676 2.388349 4.736859 0.000000 3.065983 4.782145 2.768299 3.753803 3.461526 4.696199 1.571365 0.000000 3.183357 4.956662 5.132323 5.302261 3.484049 3.624267 1.535614 2.561496 0.000000 3.643182 6.125391 4.895093 5.275699 2.311557 5.463565 1.534105 2.595871 2.528744 0.000000 4.266127 3.613535 4.792184 4.481526 4.754206 2.280688 2.490533 2.797707 1.400431 3.391764 0.000000 1.255336 6.882035 5.110031 6.235668 1.400006 6.038740 1.566175 2.518875 2.570969 2.414996 3.773298 0.000000 4.445158 3.317643 2.385177 2.457452 4.839623 3.693635 2.632230 1.530021 2.975879 3.401813 2.441192 3.922651 0.000000 4.864783 2.535848 3.652893 3.062942 5.342264 2.332297 2.956886 2.485463 2.553897 3.756419 1.452782 4.365411 1.376209 0.000000 3.547629 7.515959 5.788600 6.504140 1.419030 6.778386 2.409258 3.521218 3.499343 1.420967 4.615382 2.342688 4.630201 5.094280 0.000000 5.385874 3.552507 5.952345 5.282650 5.956699 1.412729 3.832385 4.196892 2.478353 4.607249 1.418928 5.001163 3.634114 2.350182 5.799648 0.000000 3.548573 5.985831 6.530269 6.670767 3.800232 4.208910 2.635554 3.896954 1.415598 3.328239 2.405769 3.096553 4.380580 3.795058 3.943451 2.826157 0.000000 5.013448 5.860306 5.155764 4.980227 3.634112 5.376994 2.673759 3.377814 3.271572 1.403366 3.709881 3.805743 3.638717 3.849878 2.443554 4.739140 4.067344 0.000000 6.251959 1.253740 4.549354 3.304318 6.821081 1.427192 4.436433 3.975809 3.749751 5.142098 2.380006 5.831562 2.674150 1.525150 6.518203 2.360602 4.734908 5.000219 0.000000 5.634698 4.888714 7.200389 6.659023 6.172279 2.578925 4.415782 5.140356 2.889877 5.113452 2.447891 5.316579 4.865040 3.676552 6.101780 1.404862 2.493818 5.339300 3.740793 0.000000 4.805984 5.938439 7.411041 7.226961 5.210221 3.789570 3.906789 4.978161 2.451266 4.551689 2.763218 4.487425 5.126220 4.202836 5.272056 2.410454 1.418489 5.023555 4.710408 1.423438 0.000000 4.860623 8.522429 6.764988 7.349670 2.547423 7.836963 3.756712 4.773672 4.745186 2.475116 5.791680 3.706710 5.755886 6.222361 1.405701 6.893769 5.058495 2.868531 7.575928 7.135120 6.288614 0.000000 5.588493 3.377430 1.412215 1.250590 5.908135 4.591406 3.937596 2.593961 4.455662 4.463949 3.840540 5.106895 1.486665 2.526603 5.617221 4.874562 5.862957 4.475353 3.280424 6.194753 6.576060 6.592788 0.000000 6.017071 7.087238 6.218083 6.019948 4.198922 6.647273 3.917971 4.656266 4.568384 2.431412 5.085443 4.764666 4.975668 5.235009 2.796113 6.016203 5.148671 1.419776 6.300102 6.485777 6.075206 2.466733 5.632561 0.000000 5.950136 8.311302 6.934326 7.114777 3.778857 7.757571 4.329760 5.220253 5.162972 2.817101 5.964725 4.721149 5.876164 6.257280 2.412804 6.965387 5.561273 2.461519 7.458601 7.285066 6.627462 1.417841 6.576421 1.414984 0.000000 2.628786 5.099602 2.955838 4.296378 3.768459 4.971867 2.175500 1.111829 2.921202 3.485347 3.167404 2.576671 2.143827 2.954365 4.199992 4.460860 4.112474 4.426672 4.322088 5.335481 5.149769 5.528928 3.073279 5.697490 6.149988 0.000000 3.442446 5.477778 2.463738 3.827473 3.424790 5.665906 2.195955 1.102411 3.497201 2.712146 3.824240 2.820038 2.173738 3.373333 3.392772 5.230051 4.775497 3.429451 4.815764 6.174377 5.946646 4.484354 2.687324 4.497580 4.930250 1.770896 0.000000 2.684520 8.844434 6.635132 7.884215 1.020274 7.982996 3.369630 4.343076 4.397979 3.292088 5.704600 2.127571 5.780833 6.320842 2.174032 6.871336 4.544187 4.556882 7.802286 6.990780 5.926541 2.900950 6.798028 4.943815 4.278954 4.508491 4.214842 0.000000 3.275682 7.019515 7.082126 7.454436 3.285972 5.302629 2.902895 4.336877 2.186676 3.410623 3.409838 2.847490 5.104545 4.722204 3.612237 3.920645 1.094913 4.328005 5.775775 3.473653 2.178727 4.648079 6.566702 5.219909 5.349907 4.508251 5.067021 3.857191 0.000000 5.488512 4.910539 4.868139 4.249498 4.488905 4.567755 2.978536 3.387042 3.249756 2.177529 3.252943 4.377352 3.169914 3.175424 3.443093 4.152930 4.176351 1.095145 4.124906 4.929105 4.910329 3.963639 3.936731 2.187364 3.453550 4.453153 3.603680 5.464741 4.688742 0.000000 7.351836 2.667493 6.656848 5.385844 8.006484 1.019222 5.741301 5.704752 4.566907 6.432970 3.267403 7.018853 4.649907 3.311456 7.743866 2.175569 4.990033 6.270984 2.142846 2.970689 4.337443 8.767033 5.419658 7.483672 8.630160 5.942937 6.668127 8.952688 6.081083 5.417631 0.000000 6.652836 5.316634 8.130342 7.424136 7.223868 2.949094 5.509418 6.196380 3.983934 6.160542 3.455918 6.386018 5.812980 4.545917 7.138347 2.195843 3.479318 6.292218 4.303339 1.094340 2.193297 8.116524 7.069251 7.374759 8.204215 6.362398 7.237586 8.016951 4.365922 5.821195 2.964872 0.000000 5.396340 6.954375 8.471085 8.320086 5.750341 4.720125 4.798493 5.972095 3.436719 5.344939 3.858913 5.156903 6.208007 5.297747 5.876531 3.402329 2.170839 5.833595 5.745817 2.171199 1.095809 6.790138 7.665056 6.749005 7.173578 6.098083 6.909003 6.343135 2.488502 5.809245 5.133463 2.503307 0.000000 5.235725 9.571141 7.580458 8.338834 2.877071 8.841718 4.596242 5.611987 5.601443 3.472784 6.741326 4.220545 6.714542 7.224709 2.190318 7.838287 5.777975 3.963778 8.609030 7.987633 7.024888 1.095251 7.535182 3.460360 2.190918 6.255123 5.259410 2.838063 5.200374 5.058876 9.774299 8.958209 7.419603 0.000000 7.054347 7.225313 6.711591 6.184520 5.292610 6.921658 4.837844 5.445299 5.346542 3.424189 5.658063 5.808659 5.515336 5.687902 3.890910 6.448584 5.927153 2.180938 6.557814 6.952642 6.695500 3.453089 6.013650 1.094843 2.176576 6.527826 5.287829 6.034032 6.092402 2.515560 7.673682 7.754200 7.362744 4.357953 0.000000 6.954510 9.247543 7.855043 7.978951 4.701226 8.727962 5.423660 6.285288 6.230535 3.912587 7.013638 5.746681 6.906158 7.288312 3.408583 7.960236 6.553616 3.450143 8.436639 8.233906 7.565407 2.174550 7.518921 2.176260 1.095543 7.217995 5.931221 5.058396 6.289405 4.353207 9.567447 9.108749 8.041479 2.514078 2.499920 0.000000 6.383384 4.999553 0.995241 2.389263 6.763084 6.470951 5.258450 3.747329 6.086797 5.735444 5.669495 6.064582 3.244897 4.431961 6.608842 6.761845 7.492881 5.862313 5.131489 8.056270 8.339664 7.486094 1.969212 6.821159 7.561710 3.936480 3.348042 7.492899 8.059420 5.526438 7.255039 8.949781 9.410161 8.288219 7.211948 8.416816 0.000000 C19H12N2O4 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 0 320.21429999999975 AuxInfo=1/0/N:24,25,21,18,17,22,20,8,13,10,9,15,16,14,11,19,23,12,7,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,24.1,25.1/rA:37O1O1OO1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s9;s1s5s7;s8;s11s13;s5s10;s6s11;s9;s10;s2s6s14;s16;s17s20;s15;s3s4s13;s18;s22s24;s8;s8;s5;s17;s18;s6;s20;s21;s22;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3028420 0.2016440 0.1647096 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= 15225 NPrTT= 79962 LenC2= 13470 LenP2D= 43721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.90D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 268 268 268 268 268 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1139.76618558755 -1139.86687120037 -0.100685612822 -1139.94676520179 -0.079894001414 -1138.84157065415 1.105194547635 -1140.10299142898 -1.261420774827 -1140.00364756241 0.099343866568 -1140.21257004178 -0.208922479373 -1140.23200551034 -0.019435468558 -1140.23444671319 -0.002441202845 -1140.23476298202 -0.000316268833 -1140.23478615725 -0.000023175232 -1140.23479022071 -0.000004063462 -1140.23484471933 -0.000054498620 -1140.23484489882 -0.000000179482 -1140.23484500484 -0.000000106021 -1140.23484526117 -0.000000256336 -1140.23484530674 -0.000000045571 -1140.23484530906 -0.000000002312 -1140.23484530931 -0.000000000259 -1140.23484530944 -0.000000000122 -1140.23484530946 -0.000000000025 -1140.23484531 21 1.134887595510e+03 -6.886804246793e+03 2.498511043458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131064. 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= 37675 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= 1.62D-14 1.00D-09 XBig12= 8.49D+02 1.31D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.07D+02 2.22D+00. 111 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.18D+00 8.62D-02. 111 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.08D-03 2.14D-03. 98 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.94D-07 3.06D-05. 27 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 4.08D-11 6.79D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 9.09D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 572 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.485 2.249 251.959 12.145 2.695 186.091 536.885 24.058 539.424 69.308 9.802 404.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4930.300S 2017-06-27T23:35:46.000+02:00 -18.81239 -18.76948 -18.75938 -18.75681 -14.05857 -14.05077 -10.04208 -10.02315 -10.02101 -9.96926 -9.96802 -9.95701 -9.95697 -9.94781 -9.94065 -9.92993 -9.92801 -9.92775 -9.92701 -9.92618 -9.92421 -9.92349 -9.92230 -9.91834 -9.91671 -1.01720 -0.97356 -0.96860 -0.93779 -0.89723 -0.89415 -0.81178 -0.78525 -0.77329 -0.74519 -0.71013 -0.69305 -0.68678 -0.67466 -0.64490 -0.62060 -0.60053 -0.57923 -0.57251 -0.55976 -0.54499 -0.53723 -0.50556 -0.49687 -0.48783 -0.46451 -0.45764 -0.44938 -0.43469 -0.43051 -0.42204 -0.41899 -0.41156 -0.40747 -0.40375 -0.40103 -0.39291 -0.38492 -0.37645 -0.37146 -0.36617 -0.36068 -0.35685 -0.34626 -0.34174 -0.33783 -0.33447 -0.33047 -0.32286 -0.31214 -0.29442 -0.28518 -0.27981 -0.27538 -0.24252 -0.24059 -0.22856 -0.22278 -0.21632 -0.20834 -0.20328 -0.13083 -0.06747 -0.05738 -0.05110 -0.03351 -0.02556 -0.02190 0.03524 0.04379 0.05086 0.05718 0.07460 0.08528 0.08977 0.09884 0.10592 0.10872 0.11253 0.11703 0.12313 0.12481 0.13371 0.13751 0.14159 0.14735 0.15246 0.15960 0.17079 0.17247 0.18482 0.18619 0.19587 0.20030 0.20287 0.21457 0.21978 0.22365 0.22634 0.23806 0.24122 0.25167 0.25584 0.25925 0.26174 0.27139 0.27646 0.28222 0.28801 0.29324 0.30300 0.31109 0.31605 0.31995 0.32112 0.32790 0.33468 0.34180 0.34798 0.34955 0.35272 0.36005 0.36241 0.36413 0.37582 0.38003 0.38206 0.38647 0.39209 0.39733 0.39891 0.40378 0.40600 0.41775 0.42371 0.43440 0.44211 0.44990 0.45474 0.45896 0.46614 0.47325 0.47819 0.48383 0.48693 0.49749 0.50437 0.51355 0.52260 0.53298 0.53958 0.54399 0.54962 0.56344 0.58098 0.59292 0.60277 0.60909 0.61346 0.61878 0.62898 0.63068 0.64553 0.65010 0.65845 0.66651 0.67711 0.69086 0.70513 0.71376 0.72409 0.74498 0.75859 0.77924 0.78870 0.80326 0.80798 0.81865 0.82052 0.83197 0.83428 0.84319 0.84711 0.85137 0.87747 0.89488 0.89869 0.90847 0.92580 0.93680 0.94696 0.95356 0.96241 0.96924 0.98831 0.99498 1.00668 1.01500 1.03810 1.05721 1.07215 1.10219 1.12188 1.13294 1.15013 1.16542 1.19722 1.20318 1.21487 1.23003 1.23293 1.26269 1.28152 1.31369 1.36693 1.42138 1.44029 1.46154 1.48211 1.53001 1.57454 1.70991 1.73842 1.74897 22.25142 22.37811 22.46388 22.49092 22.51741 22.52487 22.55658 22.56855 22.57422 22.62135 22.63304 22.66072 22.67249 22.70007 22.70274 22.72417 22.76072 22.77812 22.81750 31.49170 31.49650 41.45168 41.54142 41.55887 41.56735 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.203243 -0.180402 -0.428798 -0.192836 -0.407698 -0.453405 -0.096448 -0.610958 0.521575 0.288979 -0.129383 0.016516 0.211876 0.009210 0.219586 0.292100 -0.433866 -0.377118 0.045921 -0.381683 -0.182194 -0.354805 0.044835 -0.252395 -0.204575 0.286384 0.256119 0.321520 0.240155 0.252079 0.328452 0.241112 0.225453 0.238633 0.232856 0.230187 0.386257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.203243 -0.180402 -0.042541 -0.192836 -0.086177 -0.124953 -0.096448 -0.068455 0.521575 0.288979 -0.129383 0.016516 0.211876 0.009210 0.219586 0.292100 -0.193711 -0.125038 0.045921 -0.140571 0.043259 -0.116173 0.044835 -0.019539 0.025612 0.00000 1.86186946e+00 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