Gaussian 09 GINC-KIMIK2029 CBGUSER 000266943 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,19,20,5,6,17,18,15,16,7,8,13,14,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1547.inp" -scrdir="/scratch/" chk=000266943.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 000266943 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 16 16 14 14 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 1 1 1 1 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 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 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 9 11 10 12 9 13 10 14 6 7 23 24 8 25 26 9 27 28 10 29 30 13 15 14 16 17 18 19 31 20 32 21 33 22 34 21 35 22 36 37 38 1.4382 1.3941 1.4382 1.3941 1.3181 1.4215 1.318 1.4215 1.5314 1.5363 1.1087 1.111 1.5363 1.1087 1.1109 1.4791 1.1147 1.1154 1.4791 1.1154 1.1147 1.4317 1.3904 1.4317 1.3904 1.3975 1.3975 1.3962 1.0857 1.3962 1.0857 1.3951 1.0884 1.3951 1.0884 1.4107 1.0906 1.4107 1.0906 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 9 10 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 1 1 3 2 2 4 1 1 13 2 2 14 3 3 11 4 4 12 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 3 4 5 5 5 5 5 5 6 6 6 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 11 12 13 14 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 3 7 7 4 8 8 13 15 15 14 16 16 11 17 17 12 18 18 19 31 31 20 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 104.0201 104.0201 106.1822 106.1834 110.875 110.3997 110.4947 109.7464 109.5093 105.6847 110.8748 110.3993 110.4949 109.7464 109.5105 105.6838 111.2397 110.5809 110.2612 109.8005 109.1337 105.6669 111.2393 110.2613 110.5804 109.1354 109.8008 105.6657 113.579 113.3461 133.0728 113.5777 113.3436 133.0766 108.2592 128.3509 123.3899 108.2599 128.352 123.3881 107.9594 132.298 119.7426 107.9588 132.2974 119.7438 115.6273 121.8146 122.5581 115.6282 121.8149 122.5569 117.2058 120.6637 122.1305 117.2056 120.6643 122.13 121.9934 119.1567 118.85 121.9936 119.1558 118.8506 122.041 119.2478 118.7112 122.0407 119.2472 118.7121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 12 12 10 10 13 13 9 9 14 14 10 10 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 27 27 28 28 6 6 29 29 30 30 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 3 3 11 11 4 4 12 12 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 11 11 10 10 12 12 9 9 13 13 10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 7 13 15 4 8 14 16 1 7 11 17 2 8 12 18 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 3 1 3 1 3 2 4 2 4 2 4 3 17 3 17 19 31 19 31 4 18 4 18 20 32 20 32 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 38 0.0441 -179.4962 -0.1053 179.8978 -0.044 179.4991 0.1049 -179.8978 0.0365 179.4587 -0.1019 -179.9896 -0.0362 -179.4619 0.1013 179.9894 -179.9991 58.1569 -58.3887 -58.1548 -179.9988 63.4557 58.392 -63.452 -179.9975 -179.15 58.5634 -57.9297 58.6242 -63.6624 179.8444 -56.9648 -179.2513 64.2555 179.1434 57.9211 -58.5703 -58.6314 -179.8537 63.655 56.9572 -64.2651 179.2435 -131.5835 48.9932 -8.8467 171.73 106.5387 -72.8845 131.5603 -49.013 -106.5609 72.8658 8.8242 -171.7491 0.1319 -179.9638 -179.8711 0.0333 179.9524 -0.0266 -0.044 179.977 -0.1312 179.9641 179.8713 -0.0333 -179.9525 0.0256 0.0445 -179.9774 179.8725 -0.0969 -0.0045 -179.9739 -179.8732 0.0972 0.0041 179.9745 0.0285 -179.9738 -179.9926 0.005 -0.0289 179.9732 179.9932 -0.0047 -0.0101 -179.9941 179.9588 -0.0252 0.0105 179.9948 -179.9594 0.0248 -0.0024 179.9818 180.0 -0.0159 0.0023 -179.982 -179.9998 0.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 9938 LenP2D= 31520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.76D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00254 0.00285 0.00350 0.01042 0.01435 0.01690 0.01700 0.01806 0.01851 0.01932 0.01941 0.02017 0.02019 0.02053 0.02061 0.02064 0.02070 0.02072 0.02138 0.02139 0.02159 0.02163 0.02179 0.02179 0.02704 0.03017 0.03570 0.03665 0.04103 0.04542 0.04768 0.04802 0.05211 0.05357 0.08159 0.08426 0.09033 0.09622 0.12077 0.12199 0.12942 0.13165 0.14810 0.15928 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16029 0.20957 0.21859 0.21901 0.21999 0.22000 0.22391 0.22605 0.22736 0.24345 0.24524 0.24893 0.25000 0.25000 0.25000 0.28524 0.28847 0.29566 0.30038 0.31818 0.32020 0.32038 0.32103 0.32287 0.32500 0.32710 0.32740 0.33701 0.34673 0.34743 0.34751 0.34809 0.34825 0.34994 0.35082 0.35310 0.35504 0.35639 0.36458 0.37201 0.39049 0.41052 0.41330 0.42483 0.42495 0.42704 0.43185 0.45256 0.45608 0.45635 0.45979 0.46155 0.46927 0.47737 0.52021 0.57813 0.59651 RFO step: Lambda=-1.40875835D-06. 1 2 3 0.00138260 0.00000302 0.00000000 0.00000165 0.00000116 0.00000116 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 2.72751 2.67325 2.72751 2.67325 2.49855 2.69384 2.49855 2.69384 2.91530 2.91733 2.09118 2.09153 2.91732 2.09118 2.09153 2.82363 2.09527 2.09484 2.82363 2.09484 2.09526 2.68982 2.64479 2.68981 2.64479 2.66310 2.66310 2.67650 2.06555 2.67650 2.06555 2.67157 2.06659 2.67157 2.06659 2.69053 2.06963 2.69053 2.06963 2.06949 2.06949 1.80870 1.80870 1.84168 1.84168 1.94692 1.92729 1.92628 1.90435 1.90546 1.85091 1.94691 1.92729 1.92628 1.90436 1.90545 1.85091 1.96854 1.92423 1.92601 1.89777 1.89941 1.84339 1.96855 1.92597 1.92426 1.89939 1.89778 1.84339 1.99005 2.02665 2.26648 1.99005 2.02665 2.26648 1.87997 2.24291 2.16030 1.87997 2.24291 2.16030 1.90437 2.28455 2.09426 1.90437 2.28455 2.09426 2.01929 2.13413 2.12976 2.01930 2.13413 2.12976 2.04804 2.10885 2.12630 2.04804 2.10885 2.12630 2.12279 2.07805 2.08234 2.12279 2.07805 2.08234 2.12169 2.08370 2.07779 2.12169 2.08370 2.07779 -0.00063 -3.14012 -0.00093 3.13985 0.00091 3.14019 0.00077 -3.13996 0.00189 3.14102 -0.00241 3.14144 -0.00217 -3.14105 0.00258 -3.14131 -3.14152 1.02085 -1.02002 -1.02071 -3.14153 1.10079 1.02015 -1.10067 -3.14153 3.12444 0.99937 -1.03028 0.99038 -1.13468 3.11885 -1.02521 3.13292 1.10326 -3.12457 1.03019 -0.99946 -0.99051 -3.11893 1.13460 1.02508 -1.10335 -3.13300 3.11846 -0.02063 -1.02478 2.11931 0.97506 -2.16403 -3.11892 0.01991 -0.97558 2.16325 1.02426 -2.12010 0.00208 -3.14148 -3.13874 0.00088 3.14121 0.00084 -0.00132 3.14149 -0.00208 3.14152 3.13869 -0.00089 -3.14126 -0.00087 0.00132 -3.14147 3.13909 -0.00208 -0.00003 -3.14120 -3.13904 0.00211 0.00004 3.14119 0.00097 -3.14081 3.14135 -0.00043 -0.00097 3.14083 -3.14137 0.00043 -0.00028 3.14139 3.14089 -0.00063 0.00027 -3.14141 -3.14088 0.00063 -0.00021 3.14130 3.14157 -0.00010 0.00021 -3.14130 -3.14159 0.00009 -0.00003 -0.00007 -0.00003 -0.00007 0.00005 -0.00005 0.00005 -0.00005 -0.00016 0.00010 0.00008 0.00001 0.00010 0.00008 0.00001 -0.00004 0.00006 -0.00001 -0.00004 -0.00001 0.00006 0.00013 0.00005 0.00013 0.00005 0.00005 0.00005 0.00005 0.00001 0.00005 0.00001 0.00002 0.00000 0.00002 0.00000 0.00006 0.00001 0.00006 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00011 -0.00006 -0.00006 0.00002 -0.00005 0.00002 0.00011 -0.00006 -0.00006 0.00002 -0.00005 0.00003 0.00011 -0.00004 0.00004 0.00001 -0.00015 0.00002 0.00011 0.00004 -0.00004 -0.00015 0.00001 0.00002 0.00002 -0.00007 0.00005 0.00002 -0.00007 0.00005 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00004 0.00001 -0.00003 0.00005 -0.00003 -0.00001 -0.00006 0.00002 0.00009 0.00003 0.00007 -0.00002 -0.00009 -0.00003 0.00000 -0.00007 -0.00003 0.00006 0.00000 0.00004 0.00003 -0.00004 0.00000 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0.00000 0.00000 -0.00007 -0.00008 0.00010 0.00010 -0.00014 -0.00003 0.00026 0.00006 -0.00002 -0.00012 -0.00014 -0.00003 0.00026 0.00006 -0.00002 -0.00012 0.00003 -0.00008 0.00003 -0.00021 0.00021 0.00003 0.00003 0.00003 -0.00007 0.00021 -0.00022 0.00003 -0.00009 -0.00011 0.00021 -0.00009 -0.00011 0.00021 0.00012 -0.00001 -0.00011 0.00012 -0.00001 -0.00011 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00008 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 0.00074 -0.00005 -0.00010 -0.00062 -0.00086 -0.00001 0.00017 0.00068 -0.00104 -0.00014 0.00093 0.00058 0.00116 0.00018 -0.00101 -0.00064 0.00001 0.00005 0.00006 -0.00004 0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00194 -0.00163 -0.00163 -0.00184 -0.00153 -0.00154 -0.00172 -0.00141 -0.00141 0.00194 0.00164 0.00163 0.00185 0.00154 0.00154 0.00172 0.00142 0.00141 0.00550 0.00458 0.00527 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-0.00009 0.00039 0.00000 0.00046 -0.00105 0.00025 -0.00009 0.00014 -0.00025 0.00012 0.00014 -0.00025 0.00012 -0.00019 0.00007 0.00011 -0.00019 0.00007 0.00011 0.00010 0.00005 -0.00014 0.00010 0.00005 -0.00014 -0.00002 -0.00008 0.00010 -0.00002 -0.00008 0.00010 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 -0.00008 0.00015 -0.00007 -0.00008 0.00015 -0.00007 0.00010 -0.00002 -0.00007 0.00010 -0.00002 -0.00007 0.00066 -0.00111 0.00052 0.00065 -0.00104 0.00095 -0.00031 -0.00049 -0.00153 0.00053 0.00181 0.00065 0.00191 -0.00042 -0.00203 -0.00083 -0.00003 -0.00072 -0.00044 0.00067 -0.00002 0.00025 0.00039 -0.00030 -0.00002 0.00482 0.00387 0.00371 0.00425 0.00331 0.00315 0.00417 0.00323 0.00307 -0.00476 -0.00368 -0.00384 -0.00421 -0.00312 -0.00329 -0.00413 -0.00304 -0.00321 -0.00395 -0.00605 -0.00290 -0.00500 -0.00344 -0.00554 0.00387 0.00623 0.00337 0.00574 0.00284 0.00521 -0.00145 -0.00043 -0.00157 -0.00055 0.00080 -0.00006 0.00094 0.00008 0.00144 0.00039 0.00161 0.00056 -0.00074 0.00009 -0.00094 -0.00011 0.00114 0.00100 -0.00013 -0.00027 -0.00119 -0.00103 0.00012 0.00028 -0.00068 -0.00053 0.00017 0.00032 0.00068 0.00051 -0.00015 -0.00032 0.00037 0.00012 0.00051 0.00026 -0.00036 -0.00010 -0.00052 -0.00026 0.00005 0.00030 -0.00010 0.00015 -0.00005 -0.00031 0.00012 -0.00014 -0.00001 -0.00013 -0.00001 -0.00013 0.00004 -0.00005 0.00004 -0.00005 -0.00031 -0.00008 0.00014 0.00005 -0.00007 0.00014 0.00005 -0.00011 0.00010 0.00005 -0.00011 0.00005 0.00010 0.00021 0.00008 0.00021 0.00008 0.00007 0.00007 0.00010 0.00005 0.00010 0.00005 0.00006 0.00003 0.00006 0.00003 0.00011 0.00002 0.00011 0.00002 0.00005 0.00005 0.00005 0.00005 -0.00007 -0.00007 0.00026 0.00005 -0.00034 0.00035 -0.00024 -0.00009 0.00026 0.00004 -0.00034 0.00035 -0.00024 -0.00009 0.00042 0.00039 0.00002 0.00004 -0.00086 -0.00006 0.00042 0.00003 0.00039 -0.00084 0.00003 -0.00006 0.00004 -0.00036 0.00032 0.00004 -0.00036 0.00032 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00001 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 -0.00012 0.00009 0.00004 -0.00012 0.00009 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 -0.00006 0.00012 -0.00006 -0.00006 0.00012 -0.00006 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00139 -0.00115 0.00043 0.00002 -0.00190 0.00093 -0.00015 0.00019 -0.00257 0.00040 0.00275 0.00122 0.00307 -0.00024 -0.00304 -0.00147 -0.00002 -0.00067 -0.00038 0.00063 -0.00002 0.00027 0.00034 -0.00030 -0.00002 0.00288 0.00225 0.00208 0.00241 0.00178 0.00161 0.00245 0.00182 0.00165 -0.00282 -0.00204 -0.00221 -0.00236 -0.00158 -0.00175 -0.00240 -0.00162 -0.00179 0.00155 -0.00148 0.00236 -0.00066 0.00186 -0.00117 -0.00167 0.00170 -0.00196 0.00141 -0.00246 0.00090 -0.00195 -0.00063 -0.00157 -0.00024 0.00113 0.00026 0.00067 -0.00020 0.00194 0.00057 0.00163 0.00026 -0.00106 -0.00021 -0.00068 0.00017 0.00142 0.00109 -0.00024 -0.00057 -0.00148 -0.00113 0.00023 0.00058 -0.00063 -0.00045 0.00024 0.00043 0.00064 0.00042 -0.00021 -0.00042 0.00026 -0.00002 0.00060 0.00031 -0.00026 0.00004 -0.00062 -0.00031 0.00019 0.00047 0.00000 0.00028 -0.00019 -0.00049 0.00003 -0.00027 2.72751 2.67312 2.72751 2.67312 2.49859 2.69379 2.49859 2.69379 2.91499 2.91725 2.09132 2.09158 2.91725 2.09132 2.09158 2.82352 2.09537 2.09489 2.82352 2.09489 2.09537 2.69002 2.64487 2.69002 2.64487 2.66318 2.66318 2.67659 2.06559 2.67659 2.06559 2.67162 2.06662 2.67162 2.06662 2.69063 2.06965 2.69063 2.06965 2.06953 2.06953 1.80875 1.80875 1.84162 1.84162 1.94717 1.92734 1.92594 1.90470 1.90522 1.85082 1.94717 1.92733 1.92594 1.90471 1.90521 1.85082 1.96896 1.92462 1.92603 1.89781 1.89855 1.84333 1.96896 1.92600 1.92465 1.89855 1.89781 1.84332 1.99009 2.02629 2.26680 1.99009 2.02629 2.26680 1.87991 2.24297 2.16031 1.87991 2.24297 2.16031 1.90442 2.28457 2.09420 1.90442 2.28457 2.09420 2.01933 2.13400 2.12985 2.01933 2.13400 2.12985 2.04806 2.10887 2.12625 2.04806 2.10887 2.12625 2.12273 2.07817 2.08228 2.12273 2.07818 2.08228 2.12174 2.08368 2.07776 2.12175 2.08368 2.07776 0.00076 -3.14127 -0.00050 3.13988 -0.00098 3.14112 0.00062 -3.13977 -0.00068 3.14142 0.00033 -3.14052 0.00090 -3.14129 -0.00045 3.14041 -3.14154 1.02018 -1.02040 -1.02009 -3.14155 1.10106 1.02049 -1.10097 -3.14155 3.12731 1.00162 -1.02820 0.99279 -1.13291 3.12046 -1.02275 3.13474 1.10492 -3.12739 1.02815 -1.00167 -0.99286 -3.12051 1.13285 1.02268 -1.10497 -3.13479 3.12001 -0.02211 -1.02242 2.11865 0.97692 -2.16520 -3.12059 0.02161 -0.97754 2.16466 1.02180 -2.11919 0.00013 3.14108 -3.14031 0.00063 -3.14084 0.00109 -0.00065 3.14129 -0.00014 -3.14110 3.14032 -0.00063 3.14086 -0.00108 0.00064 -3.14130 3.14051 -0.00098 -0.00027 3.14142 -3.14052 0.00098 0.00027 -3.14141 0.00034 -3.14126 3.14159 -0.00001 -0.00033 3.14126 -3.14158 0.00001 -0.00001 3.14137 3.14148 -0.00032 0.00001 -3.14136 -3.14149 0.00032 -0.00003 -3.14141 3.14157 0.00019 0.00002 3.14140 -3.14157 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000047 0.007054 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.971961e-06 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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 9 11 10 12 9 13 10 14 6 7 23 24 8 25 26 9 27 28 10 29 30 13 15 14 16 17 18 19 31 20 32 21 33 22 34 21 35 22 36 37 38 1.4433 1.4146 1.4433 1.4146 1.3222 1.4255 1.3222 1.4255 1.5427 1.5438 1.1066 1.1068 1.5438 1.1066 1.1068 1.4942 1.1088 1.1085 1.4942 1.1085 1.1088 1.4234 1.3996 1.4234 1.3996 1.4093 1.4093 1.4163 1.093 1.4163 1.093 1.4137 1.0936 1.4137 1.0936 1.4238 1.0952 1.4238 1.0952 1.0951 1.0951 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 10 9 10 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 1 1 3 2 2 4 1 1 13 2 2 14 3 3 11 4 4 12 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 3 4 5 5 5 5 5 5 6 6 6 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 11 12 13 14 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 3 7 7 4 8 8 13 15 15 14 16 16 11 17 17 12 18 18 19 31 31 20 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 103.6306 103.6306 105.5208 105.5207 111.5502 110.4255 110.3677 109.111 109.1747 106.0493 111.5499 110.4256 110.3677 109.1118 109.1741 106.0493 112.7892 110.25 110.3521 108.7341 108.828 105.6184 112.7894 110.3501 110.2521 108.8273 108.7348 105.6182 114.0214 116.1187 129.8598 114.0214 116.1185 129.8599 107.7146 128.5093 123.7761 107.7146 128.5094 123.7761 109.1125 130.8953 119.9921 109.1125 130.8953 119.9921 115.6971 122.2765 122.0264 115.6971 122.2765 122.0264 117.3438 120.828 121.8282 117.3438 120.828 121.8281 121.6268 119.0637 119.3095 121.6267 119.0638 119.3095 121.5641 119.3871 119.0487 121.5641 119.3871 119.0487 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 12 12 10 10 13 13 9 9 14 14 10 10 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 27 27 28 28 6 6 29 29 30 30 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 3 3 11 11 4 4 12 12 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 11 11 10 10 12 12 9 9 13 13 10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 7 13 15 4 8 14 16 1 7 11 17 2 8 12 18 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 3 1 3 1 3 2 4 2 4 2 4 3 17 3 17 19 31 19 31 4 18 4 18 20 32 20 32 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 -0.0362 -179.9157 -0.053 179.9002 0.0524 179.9194 0.0441 -179.9063 0.108 179.9671 -0.1383 -180.0086 -0.1242 -179.9686 0.148 180.0162 -179.9958 58.4902 -58.4426 -58.4826 -179.9966 63.0706 58.4502 -63.0639 -179.9966 179.017 57.2598 -59.0307 56.7446 -65.0126 178.6969 -58.7399 179.5028 63.2123 -179.0247 59.0254 -57.2649 -56.7519 -178.7017 65.0079 58.7328 -63.2171 -179.5075 178.6745 -1.1821 -58.7156 121.4277 55.8668 -123.9898 -178.7011 1.1406 -55.8965 123.9452 58.6857 -121.4726 0.1194 180.0062 -179.8365 0.0503 -180.0217 0.0479 -0.0754 179.9943 -0.1193 -180.0043 179.834 -0.051 180.0188 -0.0496 0.0757 -179.9928 179.8568 -0.1189 -0.0017 180.0226 -179.8538 0.1211 0.0024 -180.0228 0.0557 -179.9553 179.9862 -0.0248 -0.0556 179.9565 -179.9874 0.0247 -0.0159 179.9884 179.9595 -0.0362 0.0156 -179.9893 -179.9589 0.0362 -0.0122 -180.0165 179.9989 -0.0055 0.0121 180.017 -180.0 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,5,6,17,18,15,16,7,8,13,14,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.406517 0.000000 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0.80841 0.03890 0.17915 0.22347 1.17431 0.81411 0.74882 0.54108 0.90092 0.93906 0.80837 0.03890 0.17914 0.22349 1.17434 0.81406 0.75159 0.54911 0.90825 0.93808 0.78779 0.02427 0.18380 0.22175 1.17434 0.81406 0.75159 0.54911 0.90825 0.93813 0.78775 0.02428 0.18379 0.22176 1.17439 0.81414 0.75554 0.51302 0.92987 0.90507 0.78222 0.12041 0.01046 0.20593 1.17439 0.81414 0.75554 0.51301 0.92986 0.90511 0.78219 0.12041 0.01039 0.20600 1.17438 0.81414 0.75457 0.51149 0.92851 0.90319 0.79093 0.10551 0.01019 0.23011 1.17438 0.81414 0.75457 0.51149 0.92850 0.90323 0.79090 0.10552 0.01013 0.23015 0.51282 0.27174 0.51052 0.25687 0.51281 0.27174 0.51052 0.25686 0.50467 0.24535 0.50467 0.25883 0.50466 0.25884 0.50467 0.24534 0.51480 0.22764 0.51480 0.22764 0.51476 0.22776 0.51476 0.22776 0.51748 0.24923 0.51748 0.24923 0.51778 0.24957 0.51778 0.24957 0.0003 0.0001 0.0005 0.0006 -99.8788 -126.2695 -129.4885 -6.8616 -4.1623 -2.5938 18.6668 -7.7239 -10.9429 -6.8616 -4.1623 -2.5938 0.3434 -0.2872 0.0841 0.1165 -0.0674 0.0500 0.1496 -0.0948 0.0282 -0.0113 -16495.8163 -746.9906 -364.0430 -55.6123 -398.7754 146.2804 82.3444 79.7704 121.3612 -3173.9110 -3615.2122 -193.8359 -154.1195 -4.9117 87.8143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,5,6,17,18,15,16,7,8,13,14,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.841811 0.000000 2.320574 7.845298 0.000000 7.845323 2.320574 7.462593 0.000000 3.851341 5.044393 2.967900 4.497412 0.000000 5.044401 3.851345 4.497409 2.967896 1.542708 0.000000 2.492930 6.370262 2.552087 5.388708 1.543782 2.552022 0.000000 6.370258 2.492927 5.388693 2.552086 2.552017 1.543781 3.925835 0.000000 1.443338 7.573600 1.322176 6.815494 2.530390 3.891143 1.494200 5.082057 0.000000 7.573608 1.443338 6.815483 1.322175 3.891141 2.530390 5.082065 1.494199 6.380265 0.000000 1.414622 9.808186 2.320962 9.031690 4.764966 6.131726 3.647688 7.315284 2.246490 8.626712 0.000000 9.808200 1.414623 9.031674 2.320962 6.131723 4.764971 7.315296 3.647686 8.626713 2.246490 10.873178 0.000000 2.291843 9.270577 1.425517 8.827268 4.353836 5.860175 3.665424 6.810156 2.188365 8.226326 1.423389 10.449611 0.000000 9.270604 2.291843 8.827264 1.425517 5.860177 4.353837 6.810173 3.665422 8.226337 2.188364 10.449627 1.423389 10.208583 0.000000 2.534840 11.196742 3.663455 10.350278 6.152378 7.486121 4.964403 8.704280 3.624381 9.996076 1.399563 12.241652 2.489950 11.773350 0.000000 11.196756 2.534841 10.350258 3.663455 7.486118 6.152385 8.704293 4.964401 9.996077 3.624382 12.241650 1.399564 11.773330 2.489949 13.616446 0.000000 3.624902 10.264366 2.578466 10.030221 5.532964 7.070003 5.024227 7.865862 3.573846 9.326846 2.453053 11.511035 1.409254 11.381133 2.906496 12.793137 0.000000 10.264404 3.624902 10.030224 2.578466 7.070008 5.532964 7.865883 5.024225 9.326864 3.573845 11.511062 2.453053 11.381142 1.409254 12.793171 2.906495 12.602278 0.000000 3.749387 12.015659 4.208680 11.378830 7.012706 8.447327 6.013551 9.533551 4.563664 10.902854 2.384086 13.144370 2.806584 12.789693 1.416341 14.492861 2.476487 13.878815 0.000000 12.015684 3.749389 11.378817 4.208681 8.447328 7.012713 9.533570 6.013550 10.902863 4.563665 13.144380 2.384087 12.789684 2.806585 14.492876 1.416341 13.878792 2.476487 15.449626 0.000000 4.165020 11.600172 3.794173 11.237100 6.754895 8.269481 6.037609 9.169306 4.544019 10.607950 2.770242 12.816453 2.411407 12.614105 2.479520 14.120140 1.413732 13.792504 1.423767 15.170402 0.000000 11.600208 4.165021 11.237097 3.794173 8.269484 6.754898 9.169327 6.037608 10.607966 4.544019 12.816476 2.770241 12.614108 2.411407 14.120170 2.479519 13.792496 1.413732 15.170418 1.423767 15.021517 0.000000 4.125004 5.186914 2.857970 4.950345 1.106604 2.189997 2.174044 2.794656 2.754217 4.195035 4.844186 6.362185 4.240598 6.241324 6.228016 7.664647 5.288599 7.501194 6.958761 8.703537 6.566695 8.633113 0.000000 4.124213 5.187262 2.898948 4.926635 1.106792 2.189400 2.175008 2.793579 2.770646 4.184063 4.854291 6.354310 4.270298 6.221098 6.232837 7.660493 5.324605 7.475826 6.972628 8.692315 6.593326 8.612837 1.768270 0.000000 5.186922 4.124937 4.950546 2.858297 2.189999 1.106605 2.794724 2.174054 4.195121 2.754286 6.362218 4.844174 6.241451 4.240759 7.664636 6.227948 7.501343 5.288803 8.703565 6.958760 8.633210 6.566804 3.108276 2.555835 0.000000 5.187284 4.124302 4.926428 2.898610 2.189400 1.106791 2.793527 2.174999 4.183989 2.770583 6.354297 4.854326 6.220973 4.270144 7.660527 6.232937 7.475674 5.324405 8.692300 6.972658 8.612744 6.593231 2.555878 3.107568 1.768270 0.000000 2.747281 6.549564 3.243704 5.355066 2.190327 2.783438 1.108770 4.222749 2.127488 5.213665 3.994919 7.383009 4.210336 6.762723 5.207504 8.771642 5.576075 7.724583 6.341100 9.512686 6.492575 9.056673 2.549488 3.098188 3.112257 2.566058 0.000000 2.727887 6.564593 3.257006 5.355914 2.191460 2.798964 1.108540 4.233690 2.128524 5.222122 3.984620 7.394776 4.215330 6.766602 5.191639 8.786179 5.584296 7.724860 6.332274 9.523384 6.493613 9.061152 3.098062 2.539852 2.584487 3.134342 1.766368 0.000000 6.564511 2.728087 5.355615 3.256787 2.798885 2.191435 4.233582 1.108544 5.221964 2.128517 7.394650 3.984738 6.766370 4.215257 8.786090 5.191827 7.724590 5.584191 9.523245 6.332383 9.060936 6.493600 2.584330 3.134343 3.098056 2.539846 4.436305 4.784652 0.000000 6.549622 2.747065 5.355326 3.243927 2.783503 2.190350 4.222851 1.108766 5.213796 2.127493 7.383093 3.994791 6.762907 4.210406 8.771684 5.207301 7.724796 5.576178 9.512767 6.340983 9.056828 6.492582 3.112240 2.566194 2.549497 3.098197 4.765567 4.436509 1.766367 0.000000 2.869885 11.709856 4.505883 10.668209 6.698275 7.911467 5.359516 9.233083 4.194977 10.441472 2.187999 12.672571 3.484105 12.092857 1.093040 14.063338 3.999520 13.026181 2.200618 14.858378 3.478090 14.387312 6.866872 6.862486 7.996590 8.000158 5.470148 5.446300 9.383530 9.364966 0.000000 11.709861 2.869885 10.668180 4.505883 7.911460 6.698283 9.233092 5.359513 10.441466 4.194976 12.672557 2.187998 12.092826 3.484104 14.063325 1.093040 13.026133 3.999518 14.858349 2.200619 14.387267 3.478090 7.996652 8.000061 6.866730 6.862666 9.364975 9.383562 5.446584 5.469845 14.578629 0.000000 4.473548 10.103990 2.906236 10.119966 5.674778 7.211222 5.457918 7.805891 4.119859 9.294908 3.450485 11.411468 2.182085 11.417563 4.000076 12.637938 1.093590 12.697539 3.474711 13.794427 2.196648 13.820720 5.311899 5.358795 7.721997 7.689390 6.075136 6.090404 7.574095 7.580492 5.093089 12.780562 0.000000 10.104037 4.473547 10.119978 2.906236 7.211230 5.674776 7.805916 5.457916 9.294934 4.119858 11.411507 3.450484 11.417584 2.182085 12.637987 4.000074 12.697552 1.093590 13.794466 3.474710 13.820744 2.196648 7.721793 7.689609 5.312210 5.358477 7.580211 7.574437 6.090210 6.075334 12.780624 5.093088 12.885255 0.000000 4.679009 13.098309 5.302824 12.413530 8.083231 9.498507 7.031576 10.612878 5.607789 11.969830 3.383891 14.213814 3.901527 13.829540 2.170842 15.567960 3.457361 14.893828 1.095201 16.508071 2.180189 16.200014 8.039370 8.050168 9.724705 9.715617 7.309613 7.298017 10.609121 10.597026 2.528205 15.945102 4.367631 14.775307 0.000000 13.098334 4.679011 12.413515 5.302825 9.498507 8.083239 10.612897 7.031575 11.969838 5.607790 14.213822 3.383892 13.829527 3.901528 15.567973 2.170843 14.893800 3.457361 16.508067 1.095201 16.199993 2.180189 9.724698 9.715607 8.039339 8.050231 10.596967 10.609239 7.298160 7.309459 15.945130 2.528206 14.775263 4.367630 17.571018 0.000000 5.259376 12.427436 4.725047 12.187410 7.691060 9.222331 7.069111 10.037302 5.581132 11.498631 3.865074 13.681655 3.408561 13.546331 3.458392 14.958498 2.171954 14.754838 2.177284 16.050495 1.095126 15.957364 7.441459 7.471552 9.616097 9.592609 7.540286 7.543573 9.876881 9.874956 4.368817 15.172169 2.527975 14.820203 2.491640 17.063864 0.000000 12.427476 5.259376 12.187410 4.725047 9.222335 7.691063 10.037325 7.069109 11.498650 5.581131 13.681684 3.865074 13.546338 3.408561 14.958535 3.458392 14.754835 2.171953 16.050519 2.177284 15.957371 1.095126 9.615984 9.592721 7.441596 7.471427 9.874782 9.877119 7.543534 7.540320 15.172223 4.368818 14.820183 2.527973 17.063894 2.491640 16.912355 0.000000 1.5860760 0.0651007 0.0626319 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= 228 228 228 229 229 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 9855 LenP2D= 31267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 229 229 229 229 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.852728930173 -953.849980484196 0.002748445977 -954.119583839469 -0.269603355273 -954.128770014889 -0.009186175419 -954.203510180804 -0.074740165915 -954.208882728075 -0.005372547271 -954.209362679708 -0.000479951633 -954.209390679165 -0.000027999457 -954.209397112155 -0.000006432990 -954.209333717836 0.000063394319 -954.209333848581 -0.000000130746 -954.209333898710 -0.000000050129 -954.209333946927 -0.000000048217 -954.209333950496 -0.000000003569 -954.209333950654 -0.000000000158 -954.209333950723 -0.000000000069 -954.209333951 16 9.501772523256e+02 -5.235896618632e+03 1.824427783267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28975914e-04 4.20610157e-05 2.16232428e-04 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 8 8 7 7 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 1 1 1 1 -0.001391509 -0.005311773 0.001956259 0.001406067 0.005308029 -0.001955492 -0.004337469 0.006898114 -0.001848914 0.004334902 -0.006906135 0.001847301 -0.001612117 0.004774542 -0.001274105 0.001616697 -0.004771532 0.001281755 -0.005813749 0.000775220 0.006880311 0.005817918 -0.000776704 -0.006890987 0.007943004 -0.007292988 0.003478278 -0.007954538 0.007314524 -0.003480520 0.003230824 0.008670160 -0.003240690 -0.003238965 -0.008684034 0.003241976 -0.009630898 -0.013244133 0.006161519 0.009639984 0.013250457 -0.006159453 -0.006556476 -0.007390119 0.003627178 0.006551031 0.007394401 -0.003623477 -0.007307479 0.010178928 -0.001853957 0.007297933 -0.010177482 0.001851454 0.013201846 -0.001903546 -0.002094075 -0.013199113 0.001911009 0.002092699 0.011688262 0.002572142 -0.003209105 -0.011682643 -0.002580918 0.003210136 -0.000471833 -0.001280666 0.001024781 -0.000126700 -0.002137357 0.001592829 0.000471860 0.001280077 -0.001026978 0.000126356 0.002134671 -0.001595689 0.003352276 0.005924083 -0.002889840 -0.000772220 -0.000392312 -0.004148104 0.000769402 0.000391105 0.004153476 -0.003353500 -0.005925785 0.002891041 0.000976567 -0.004870173 0.001414592 -0.000975588 0.004870155 -0.001412861 0.000168267 0.003400336 -0.001161063 -0.000167515 -0.003401568 0.001159304 0.002864458 -0.001565599 -0.000041235 -0.002864287 0.001564666 0.000042248 0.002951023 0.001670034 -0.001136382 -0.002952078 -0.001669831 0.001135791 0.013250457 0.005123914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -954.215488888858 -954.216370379590 -0.000881490731 -954.216370425903 -0.000000046313 -954.216371015306 -0.000000589403 -954.216420120116 -0.000049104810 -954.216419246908 0.000000873208 -954.216420488662 -0.000001241754 -954.216420494923 -0.000000006261 -954.216420522715 -0.000000027792 -954.216420523353 -0.000000000638 -954.216420523457 -0.000000000104 -954.216420523478 -0.000000000021 -954.216420523 12 9.496161446683e+02 -5.211310920352e+03 1.812542793558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.832354 -18.832353 -14.010017 -14.010015 -9.998665 -9.998659 -9.969059 -9.969058 -9.943500 -9.943498 -9.922804 -9.922803 -9.922031 -9.922029 -9.918365 -9.918365 -9.917489 -9.917488 -9.914691 -9.914690 -9.902761 -9.902674 -1.028676 -1.028670 -0.857268 -0.857204 -0.786515 -0.785773 -0.747459 -0.721074 -0.689646 -0.688744 -0.683494 -0.662314 -0.623317 -0.575164 -0.561858 -0.561000 -0.555529 -0.542313 -0.525610 -0.523686 -0.474149 -0.468271 -0.452643 -0.452015 -0.446472 -0.434085 -0.430621 -0.428368 -0.408344 -0.404686 -0.403889 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15.956609 15.954891 15.955021 15.956409 15.956462 15.958343 15.957110 2.367587 2.367575 2.221721 2.222847 1.548463 1.557220 1.396460 1.520848 1.693903 1.684060 1.701539 1.714465 1.585645 1.696558 1.667459 1.589333 1.631271 1.605860 1.671752 1.354610 1.605352 1.697111 1.492093 1.495564 0.943210 1.309036 1.193432 1.278268 1.273342 1.258248 1.247177 1.456185 1.567979 1.142286 1.700001 1.796268 1.378707 1.043381 1.443491 1.455848 1.332091 1.741784 1.784051 1.698891 1.459964 1.215829 1.507994 1.417937 1.053499 1.990361 2.000181 1.436184 1.439557 1.319101 1.315969 1.629798 1.637146 1.644208 1.647561 1.810792 1.821410 2.106901 1.926438 1.332422 1.781087 1.772922 1.343915 1.885343 1.887048 1.099938 1.195334 1.164897 1.192958 1.231768 1.411766 1.287188 1.288458 1.316460 1.629804 2.268921 1.386677 1.941997 1.256888 1.388279 1.853366 1.397803 1.366531 1.453291 1.221703 1.412623 1.424770 1.340436 1.640582 1.243364 1.491779 1.218543 1.251242 1.368439 1.326334 2.010132 1.231770 1.849090 1.082876 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57.408127 57.409325 57.405745 57.408544 57.396358 57.394183 57.398670 57.395805 57.396377 57.371314 57.385605 57.382416 57.382517 80.068622 80.068739 105.842406 105.841729 9.496161446683D+02 PT5605.100S Sat Mar 3 07:13:35 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N 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 H H H H -0.248860 -0.248872 -0.058444 -0.058423 -0.376362 -0.376376 -0.521169 -0.521176 0.193106 0.193091 0.211486 0.211501 0.040016 0.040018 -0.368189 -0.368191 -0.353053 -0.353058 -0.211036 -0.211032 -0.223009 -0.223014 0.215441 0.232617 0.215441 0.232620 0.249978 0.236503 0.236496 0.249987 0.257561 0.257557 0.257483 0.257485 0.233294 0.233292 0.232645 0.232646 0.00000 -9.99866 -9.96906 -9.96906 -9.94350 -9.94350 -9.92280 -9.92280 -9.92203 -9.92203 -9.91837 -9.91836 -9.91749 -9.91749 -9.91469 -9.91469 -9.90276 -9.90267 -1.02868 -1.02867 -0.85727 -0.85720 -0.78652 -0.78577 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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 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0.81413 0.74805 0.55548 0.89525 0.89663 0.83841 0.03494 0.18686 0.21559 1.17438 0.81407 0.75151 0.56197 0.90822 0.88629 0.82085 0.01367 0.20156 0.21842 1.17438 0.81407 0.75151 0.56197 0.90822 0.88639 0.82075 0.01367 0.20153 0.21845 1.17442 0.81416 0.75543 0.52660 0.93217 0.85910 0.80699 0.12734 0.06042 0.15670 1.17442 0.81416 0.75543 0.52660 0.93217 0.85918 0.80692 0.12734 0.06028 0.15685 1.17441 0.81416 0.75436 0.52348 0.92402 0.86607 0.81412 0.07934 0.09418 0.17907 1.17441 0.81416 0.75436 0.52348 0.92402 0.86615 0.81405 0.07934 0.09405 0.17919 0.51205 0.27125 0.51216 0.27308 0.51206 0.27126 0.51216 0.27308 0.50683 0.24983 0.50691 0.24909 0.50691 0.24910 0.50683 0.24982 0.51142 0.23502 0.51142 0.23502 0.51250 0.23326 0.51250 0.23326 0.51508 0.25402 0.51508 0.25402 0.51524 0.25523 0.51524 0.25523 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N 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 H H H H -0.254192 -0.254193 -0.069680 -0.069676 -0.363066 -0.363066 -0.497032 -0.497029 0.184359 0.184356 0.215917 0.215917 0.043821 0.043821 -0.359666 -0.359666 -0.350940 -0.350940 -0.213336 -0.213337 -0.223217 -0.223216 0.216698 0.214758 0.216686 0.214769 0.243341 0.243995 0.243994 0.243342 0.253566 0.253566 0.254240 0.254240 0.230899 0.230900 0.229533 0.229533 0.00000 1.17830706e-05 1.63098480e-04 2.29418813e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0004 0.0006 0.0007 -97.1449 -126.4158 -129.3691 -2.5009 0.7377 -3.7601 20.4983 -8.7725 -11.7258 -2.5009 0.7377 -3.7601 0.3139 -0.2884 0.0882 0.1096 -0.0618 0.0301 0.1605 -0.0940 0.0246 -0.0034 -16627.9402 -714.1076 -426.7906 239.3910 19.8598 365.3750 162.7630 99.7030 176.1811 -3410.5975 -3612.6184 -177.1356 -276.0856 18.6815 144.9166 0 -954.2164205 5.012E-9 1.034E-4 15.2400163,-6.5221464,-8.7178698,-1.8593313,0.5484256,-2.7955217 C01 [X(C18H16N2O2)] 0.0000118 0.0001631 0.0002294 @ 0.000005553 0.000073524 -0.000015565 -0.000005617 -0.000059691 0.000035156 0.000056755 -0.000113775 -0.000249572 -0.000056353 0.000129434 0.000273872 -0.000161525 -0.000237861 0.000015967 0.000161979 0.000237341 -0.000015951 0.000032934 -0.000071113 -0.000128864 -0.000033080 0.000069400 0.000125235 0.000005962 0.000173351 0.000413161 -0.000006671 -0.000190486 -0.000438702 -0.000037194 -0.000212582 0.000011192 0.000037081 0.000208292 -0.000017685 -0.000158919 0.000209541 0.000114700 0.000158760 -0.000214828 -0.000122225 0.000026598 -0.000093023 -0.000105922 -0.000026586 0.000092080 0.000104431 0.000033032 0.000025514 -0.000002677 -0.000033095 -0.000026816 0.000000967 0.000059924 -0.000010297 0.000070713 -0.000059651 0.000009955 -0.000071286 -0.000029968 0.000027344 -0.000016142 0.000029990 -0.000027269 0.000016560 -0.000052292 0.000029335 -0.000092487 -0.000012023 0.000004351 0.000033724 0.000052128 -0.000029279 0.000092432 0.000012145 -0.000004123 -0.000033743 -0.000018160 -0.000050748 -0.000025774 0.000122513 0.000021896 0.000003292 -0.000121827 -0.000020574 -0.000003235 0.000017687 0.000050023 0.000027075 -0.000019539 0.000002443 0.000018670 0.000019480 -0.000002211 -0.000018414 0.000004797 -0.000001242 -0.000007896 -0.000004803 0.000001119 0.000007810 0.000012985 0.000023676 -0.000002680 -0.000013036 -0.000023103 0.000003366 0.000017530 0.000003598 -0.000010306 -0.000017495 -0.000003196 0.000010806 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,5,6,17,18,15,16,7,8,13,14,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000266943 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,19,20,5,6,17,18,15,16,7,8,13,14,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2519.inp" -scrdir="/scratch/" chk=000266943-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 000266943 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 16 16 14 14 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 1 1 1 1 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 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 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000442 0.000111 0.095602 0.027942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.069064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1494.9355735376 252 592 252 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,5,6,17,18,15,16,7,8,13,14,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.841811 0.000000 2.320574 7.845299 0.000000 7.845323 2.320574 7.462593 0.000000 3.851341 5.044393 2.967901 4.497412 0.000000 5.044401 3.851345 4.497409 2.967896 1.542707 0.000000 2.492929 6.370263 2.552088 5.388708 1.543783 2.552022 0.000000 6.370257 2.492927 5.388693 2.552086 2.552016 1.543781 3.925835 0.000000 1.443338 7.573600 1.322177 6.815494 2.530390 3.891143 1.494200 5.082057 0.000000 7.573608 1.443339 6.815483 1.322175 3.891140 2.530390 5.082065 1.494199 6.380264 0.000000 1.414623 9.808187 2.320962 9.031691 4.764967 6.131726 3.647688 7.315284 2.246491 8.626712 0.000000 9.808200 1.414623 9.031674 2.320962 6.131723 4.764972 7.315296 3.647687 8.626713 2.246491 10.873178 0.000000 2.291843 9.270578 1.425517 8.827268 4.353836 5.860174 3.665424 6.810156 2.188365 8.226325 1.423388 10.449611 0.000000 9.270604 2.291843 8.827265 1.425518 5.860177 4.353837 6.810173 3.665423 8.226337 2.188364 10.449628 1.423388 10.208583 0.000000 2.534840 11.196743 3.663455 10.350278 6.152378 7.486120 4.964403 8.704279 3.624381 9.996076 1.399563 12.241652 2.489949 11.773350 0.000000 11.196757 2.534841 10.350258 3.663455 7.486117 6.152386 8.704294 4.964402 9.996077 3.624382 12.241651 1.399564 11.773330 2.489949 13.616446 0.000000 3.624902 10.264367 2.578466 10.030221 5.532964 7.070003 5.024227 7.865861 3.573846 9.326846 2.453053 11.511035 1.409254 11.381133 2.906496 12.793137 0.000000 10.264403 3.624901 10.030224 2.578465 7.070007 5.532964 7.865883 5.024225 9.326863 3.573845 11.511062 2.453052 11.381141 1.409253 12.793170 2.906495 12.602277 0.000000 3.749387 12.015659 4.208679 11.378829 7.012706 8.447327 6.013550 9.533550 4.563664 10.902853 2.384085 13.144370 2.806583 12.789693 1.416341 14.492861 2.476486 13.878814 0.000000 12.015684 3.749389 11.378817 4.208680 8.447327 7.012713 9.533570 6.013550 10.902862 4.563665 13.144380 2.384087 12.789683 2.806584 14.492876 1.416341 13.878792 2.476487 15.449625 0.000000 4.165020 11.600173 3.794173 11.237100 6.754895 8.269481 6.037609 9.169305 4.544019 10.607950 2.770241 12.816453 2.411407 12.614106 2.479520 14.120141 1.413732 13.792504 1.423767 15.170402 0.000000 11.600207 4.165020 11.237097 3.794173 8.269484 6.754898 9.169327 6.037608 10.607966 4.544019 12.816476 2.770241 12.614108 2.411407 14.120169 2.479519 13.792496 1.413732 15.170418 1.423767 15.021517 0.000000 4.125004 5.186915 2.857970 4.950345 1.106603 2.189997 2.174043 2.794656 2.754217 4.195035 4.844186 6.362186 4.240597 6.241324 6.228016 7.664647 5.288599 7.501194 6.958761 8.703537 6.566695 8.633113 0.000000 4.124213 5.187263 2.898948 4.926636 1.106792 2.189400 2.175008 2.793579 2.770645 4.184063 4.854291 6.354311 4.270298 6.221098 6.232836 7.660494 5.324604 7.475826 6.972627 8.692315 6.593325 8.612837 1.768269 0.000000 5.186922 4.124937 4.950546 2.858297 2.189999 1.106605 2.794724 2.174054 4.195121 2.754286 6.362218 4.844174 6.241451 4.240759 7.664636 6.227949 7.501343 5.288803 8.703565 6.958760 8.633210 6.566804 3.108276 2.555835 0.000000 5.187283 4.124303 4.926428 2.898610 2.189400 1.106792 2.793527 2.174999 4.183989 2.770583 6.354297 4.854327 6.220973 4.270144 7.660527 6.232937 7.475674 5.324404 8.692300 6.972658 8.612744 6.593231 2.555878 3.107568 1.768270 0.000000 2.747280 6.549564 3.243704 5.355066 2.190326 2.783437 1.108769 4.222749 2.127488 5.213664 3.994920 7.383010 4.210336 6.762723 5.207504 8.771643 5.576075 7.724583 6.341100 9.512686 6.492576 9.056673 2.549488 3.098187 3.112257 2.566058 0.000000 2.727887 6.564594 3.257007 5.355914 2.191460 2.798964 1.108540 4.233690 2.128524 5.222122 3.984621 7.394776 4.215330 6.766602 5.191638 8.786179 5.584296 7.724860 6.332274 9.523384 6.493613 9.061152 3.098062 2.539852 2.584487 3.134343 1.766368 0.000000 6.564511 2.728088 5.355616 3.256788 2.798885 2.191436 4.233582 1.108544 5.221965 2.128516 7.394651 3.984738 6.766370 4.215258 8.786090 5.191827 7.724590 5.584190 9.523245 6.332383 9.060936 6.493600 2.584331 3.134343 3.098056 2.539847 4.436306 4.784653 0.000000 6.549622 2.747065 5.355326 3.243927 2.783502 2.190350 4.222851 1.108767 5.213796 2.127494 7.383093 3.994791 6.762907 4.210406 8.771684 5.207302 7.724796 5.576178 9.512767 6.340983 9.056827 6.492582 3.112240 2.566195 2.549497 3.098198 4.765567 4.436509 1.766367 0.000000 2.869886 11.709857 4.505883 10.668210 6.698275 7.911467 5.359516 9.233083 4.194977 10.441472 2.187998 12.672571 3.484104 12.092858 1.093040 14.063338 3.999519 13.026181 2.200618 14.858378 3.478090 14.387312 6.866872 6.862486 7.996590 8.000159 5.470148 5.446301 9.383531 9.364966 0.000000 11.709861 2.869885 10.668181 4.505883 7.911459 6.698283 9.233093 5.359514 10.441466 4.194977 12.672558 2.187998 12.092826 3.484104 14.063325 1.093040 13.026134 3.999518 14.858348 2.200619 14.387268 3.478090 7.996653 8.000061 6.866730 6.862666 9.364975 9.383562 5.446583 5.469846 14.578630 0.000000 4.473547 10.103990 2.906235 10.119966 5.674778 7.211221 5.457917 7.805890 4.119859 9.294907 3.450484 11.411468 2.182085 11.417563 4.000075 12.637938 1.093590 12.697538 3.474710 13.794426 2.196648 13.820719 5.311899 5.358794 7.721996 7.689390 6.075136 6.090404 7.574094 7.580491 5.093088 12.780562 0.000000 10.104036 4.473547 10.119978 2.906236 7.211230 5.674776 7.805916 5.457917 9.294933 4.119858 11.411508 3.450484 11.417583 2.182085 12.637986 4.000075 12.697552 1.093590 13.794465 3.474711 13.820744 2.196648 7.721793 7.689609 5.312210 5.358477 7.580211 7.574437 6.090211 6.075334 12.780624 5.093088 12.885254 0.000000 4.679010 13.098309 5.302823 12.413530 8.083232 9.498506 7.031576 10.612878 5.607790 11.969830 3.383890 14.213814 3.901527 13.829541 2.170843 15.567961 3.457361 14.893828 1.095201 16.508071 2.180189 16.200014 8.039370 8.050167 9.724705 9.715618 7.309613 7.298017 10.609121 10.597026 2.528204 15.945102 4.367631 14.775307 0.000000 13.098333 4.679011 12.413515 5.302824 9.498506 8.083239 10.612897 7.031575 11.969838 5.607790 14.213822 3.383891 13.829527 3.901527 15.567973 2.170842 14.893800 3.457361 16.508067 1.095201 16.199993 2.180189 9.724698 9.715607 8.039339 8.050231 10.596967 10.609239 7.298160 7.309459 15.945131 2.528206 14.775262 4.367631 17.571018 0.000000 5.259376 12.427436 4.725047 12.187410 7.691060 9.222331 7.069111 10.037301 5.581132 11.498631 3.865073 13.681655 3.408561 13.546331 3.458392 14.958498 2.171953 14.754838 2.177284 16.050495 1.095126 15.957364 7.441459 7.471551 9.616097 9.592609 7.540286 7.543573 9.876881 9.874955 4.368817 15.172170 2.527975 14.820203 2.491640 17.063864 0.000000 12.427476 5.259376 12.187410 4.725047 9.222335 7.691063 10.037325 7.069110 11.498650 5.581132 13.681685 3.865074 13.546338 3.408560 14.958535 3.458392 14.754835 2.171954 16.050519 2.177285 15.957371 1.095126 9.615984 9.592722 7.441596 7.471427 9.874782 9.877119 7.543534 7.540320 15.172223 4.368818 14.820183 2.527974 17.063894 2.491641 16.912355 0.000000 C18H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,5,6,17,18,15,16,7,8,13,14,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5860761 0.0651007 0.0626319 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= 13530 NPrTT= 69888 LenC2= 9855 LenP2D= 31267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 228 228 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.873407542667 -953.855660132449 0.017747410218 -954.129133809508 -0.273473677059 -954.160360918957 -0.031227109449 -954.211235900062 -0.050874981106 -954.216242121290 -0.005006221228 -954.216642012559 -0.000399891268 -954.216664474220 -0.000022461661 -954.216670516607 -0.000006042387 -954.216390004953 0.000280511654 -954.216390111196 -0.000000106243 -954.216390170449 -0.000000059254 -954.216390217800 -0.000000047350 -954.216390221000 -0.000000003201 -954.216390221125 -0.000000000125 -954.216390221162 -0.000000000037 -954.216390221170 -0.000000000008 -954.216390221 17 9.496161755247e+02 -5.211310641500e+03 1.812542502217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227845. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.95D+02 1.25D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.81D+02 3.34D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.23D+00 1.14D-01. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 5.62D-04 2.35D-03. 89 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 7.94D-08 2.69D-05. 13 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 6.40D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.06D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.389 16.688 198.198 0.649 -0.124 97.739 543.066 39.479 458.134 1.613 -0.517 157.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2672S Sat Mar 3 07:24:53 2018 -18.83235 -18.83235 -14.01002 -14.01002 -9.99867 -9.99867 -9.96906 -9.96905 -9.94350 -9.94350 -9.92281 -9.92281 -9.92203 -9.92203 -9.91837 -9.91837 -9.91749 -9.91749 -9.91469 -9.91469 -9.90276 -9.90267 -1.02868 -1.02867 -0.85727 -0.85721 -0.78652 -0.78577 -0.74746 -0.72108 -0.68965 -0.68875 -0.68349 -0.66231 -0.62332 -0.57517 -0.56186 -0.56100 -0.55553 -0.54231 -0.52561 -0.52369 -0.47415 -0.46827 -0.45264 -0.45202 -0.44647 -0.43408 -0.43062 -0.42837 -0.40834 -0.40469 -0.40389 -0.38871 -0.38716 -0.38320 -0.36213 -0.35956 -0.35247 -0.33790 -0.33688 -0.33300 -0.31679 -0.31466 -0.31314 -0.31216 -0.31153 -0.30902 -0.29421 -0.29319 -0.29112 -0.24005 -0.23872 -0.22443 -0.22438 -0.21872 -0.21841 -0.06489 -0.06460 -0.03638 -0.03631 -0.00896 -0.00883 0.05749 0.06684 0.07022 0.07898 0.09559 0.09701 0.10333 0.10335 0.11547 0.12130 0.12670 0.12861 0.13706 0.14144 0.14275 0.14343 0.14358 0.14879 0.15276 0.16682 0.16725 0.17529 0.17649 0.17653 0.19914 0.20163 0.21618 0.21629 0.22025 0.22071 0.23243 0.23512 0.23816 0.25561 0.25704 0.25963 0.26308 0.26460 0.28130 0.28505 0.28831 0.28857 0.30483 0.30590 0.31946 0.32391 0.32506 0.32681 0.32797 0.32820 0.33107 0.33974 0.34454 0.35431 0.35949 0.36124 0.37241 0.37353 0.37707 0.37827 0.38271 0.38677 0.39287 0.39369 0.39489 0.39580 0.40076 0.41262 0.41930 0.42191 0.43008 0.43404 0.44020 0.45221 0.45672 0.46235 0.47628 0.47820 0.48627 0.50522 0.51514 0.51589 0.52058 0.52748 0.56436 0.58984 0.59468 0.60345 0.60427 0.60949 0.61314 0.62200 0.63148 0.63287 0.65053 0.65848 0.66406 0.67715 0.69421 0.69672 0.74748 0.76181 0.76324 0.80238 0.81191 0.82041 0.86315 0.87916 0.88720 0.89825 0.90078 0.90737 0.91124 0.92553 0.92735 0.95450 0.95994 0.97038 0.97909 0.99059 0.99769 1.00988 1.02447 1.08335 1.08573 1.08594 1.11869 1.12948 1.13040 1.14025 1.18316 1.18370 1.18530 1.20344 1.21186 1.24122 1.26975 1.27119 1.27777 1.41024 1.44101 1.45622 1.46759 1.47003 1.52102 1.74250 1.75853 22.31497 22.34520 22.42717 22.45517 22.51559 22.52091 22.55579 22.56110 22.56545 22.61833 22.61897 22.62045 22.65297 22.65848 22.67250 22.67939 22.75988 22.76018 31.53786 31.54069 41.51834 41.52456 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N 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 H H H H -0.254184 -0.254184 -0.069727 -0.069723 -0.363025 -0.363025 -0.497030 -0.497028 0.184232 0.184228 0.215930 0.215929 0.043896 0.043898 -0.359633 -0.359633 -0.350910 -0.350910 -0.213324 -0.213325 -0.223217 -0.223216 0.216678 0.214742 0.216666 0.214753 0.243343 0.243994 0.243993 0.243344 0.253562 0.253562 0.254236 0.254236 0.230897 0.230897 0.229539 0.229539 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 O O N N C C C C C C C C C C C C C C C C C C -0.254184 -0.254184 -0.069727 -0.069723 0.068394 0.068393 -0.009693 -0.009691 0.184232 0.184228 0.215930 0.215929 0.043896 0.043898 -0.106071 -0.106071 -0.096674 -0.096674 0.017573 0.017572 0.006323 0.006323 0.00000 5.67521512e-06 3.03276515e-06 2.80432370e-04 3.42389028e+02 1.66875671e+01 1.98198471e+02 6.48530054e-01 -1.23944595e-01 9.77385044e+01 -28.8353 -1.4659 -0.0008 -0.0006 0.0015 0.9760 12.5779 16.4502 19.3535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.5890 12.5779 16.4502 27.1139 69.5568 76.5700 86.3232 136.1962 150.2151 162.2566 210.9867 250.3012 250.3293 300.4258 303.0829 350.8607 356.3474 426.7548 426.8149 461.2358 504.6588 528.5052 555.1131 572.5286 572.6664 610.7492 610.7688 622.8780 625.0636 702.9227 703.0520 723.7160 753.5033 753.5943 763.6218 763.9126 781.0290 807.3709 813.2156 852.1451 856.4572 862.3924 862.4496 867.2168 873.0092 896.1189 942.5640 942.5937 981.2148 981.2157 1002.3587 1002.3623 1026.0559 1043.1234 1078.7182 1080.1182 1082.3643 1088.1904 1103.3869 1111.0857 1138.8476 1154.4401 1156.3462 1167.3891 1172.7136 1225.5729 1228.7917 1230.7634 1254.0388 1279.0075 1279.1250 1284.5320 1286.3438 1312.0171 1359.2219 1373.1132 1402.5040 1402.5689 1435.6867 1435.9191 1448.9759 1452.4075 1458.6795 1458.6851 1466.6071 1482.2156 1554.2202 1556.2028 1614.3015 1614.8362 1621.5350 1621.5681 2974.1800 2974.7427 2991.0641 3000.6221 3013.7569 3015.3297 3042.1426 3070.0963 3138.6601 3138.6604 3155.9355 3155.9458 3173.4496 3173.4558 3181.0729 3181.1055 2.7395 5.1353 5.1687 5.2380 2.3461 6.4948 2.7429 2.7813 3.2367 7.6087 4.6673 6.1668 6.1707 4.3575 4.1333 4.5651 4.3313 2.9421 2.9519 5.7664 4.6328 7.7874 6.8269 3.8386 3.8597 7.0982 7.1086 4.1518 4.4424 5.2110 5.1384 1.1108 1.9159 1.9404 2.0424 2.0415 1.3339 6.4543 6.3287 13.1520 11.2410 1.4070 1.4071 7.0497 6.8923 1.4113 1.3813 1.3813 1.3044 1.3044 2.0760 2.0911 4.9757 4.3336 3.0788 3.7574 2.4470 1.7198 1.8772 1.9709 1.1952 1.3381 1.2567 2.0568 2.7311 2.4395 2.7574 1.2969 1.6133 1.4677 1.4729 1.1401 1.0489 1.6402 1.6834 1.7316 4.1735 4.1138 2.8421 2.9865 1.1677 1.1486 2.6366 2.6111 1.0800 1.0984 8.1326 8.0979 7.9292 7.9557 8.0267 8.0242 1.0597 1.0601 1.0605 1.0593 1.0977 1.0985 1.1025 1.1040 1.0863 1.0863 1.0914 1.0914 1.0958 1.0958 1.0991 1.0991 0.0003 0.0005 0.0008 0.0023 0.0067 0.0224 0.0120 0.0304 0.0430 0.1180 0.1224 0.2276 0.2278 0.2317 0.2237 0.3311 0.3241 0.3157 0.3168 0.7228 0.6952 1.2816 1.2395 0.7413 0.7458 1.5600 1.5624 0.9491 1.0226 1.5170 1.4964 0.3428 0.6409 0.6493 0.7017 0.7019 0.4794 2.4788 2.4659 5.6269 4.8581 0.6165 0.6166 3.1238 3.0950 0.6677 0.7230 0.7231 0.7399 0.7399 1.2289 1.2379 3.0863 2.7782 2.1108 2.5827 1.6890 1.1999 1.3466 1.4335 0.9133 1.0507 0.9900 1.6515 2.2130 2.1589 2.4531 1.1574 1.4948 1.4146 1.4198 1.1084 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