Gaussian 09 GINC-KIMIK2020 CBGUSER 000296535 EM64L-G09RevD.01 22-Apr-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 252.18339999999984 0 1 AuxInfo=1/0/N:12,20,19,17,18,15,16,7,8,10,11,6,5,13,9,14,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1;s7s9;s8s9;s6;;s2s4s13;s13;s13;s15;s16;s17s18;s1;s7;s8;s10;s11;s12;s12;s12;s15;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-461.inp" -scrdir="/scratch/" chk=000296535.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 000296535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 20 20 20 9 20 14 4 6 14 30 6 7 8 12 10 21 11 22 10 11 23 24 25 26 27 14 15 16 17 28 18 29 19 31 19 32 33 34 35 36 1.3765 1.4483 1.2057 1.373 1.3069 1.4241 1.0251 1.4834 1.4095 1.4031 1.5012 1.3882 1.0902 1.3978 1.0935 1.412 1.3997 1.0872 1.0846 1.0983 1.0984 1.1003 1.5044 1.4 1.4 1.398 1.0908 1.3978 1.0902 1.399 1.0893 1.3992 1.0891 1.0897 1.0936 1.094 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 3 3 14 6 6 7 3 3 5 5 5 10 5 5 11 1 1 10 7 7 9 8 8 9 6 6 6 25 25 26 14 14 15 2 2 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 34 34 35 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 6 14 30 30 7 8 8 5 12 12 10 21 21 11 22 22 10 11 11 9 23 23 9 24 24 25 26 27 26 27 27 15 16 16 4 13 13 17 28 28 18 29 29 19 31 31 19 32 32 18 33 33 34 35 36 35 36 36 117.8738 121.5011 118.4539 121.5665 119.9731 119.9938 120.2816 119.72 115.7161 126.8874 117.3965 120.5385 119.9067 119.5525 120.7303 119.6848 119.5829 112.5685 125.6398 121.7916 118.7089 121.8366 119.453 118.5012 119.7644 121.7319 112.0392 111.4616 111.8047 108.2829 105.9037 107.0459 119.1458 120.152 120.6602 124.579 124.7873 110.626 119.5078 120.1378 120.3516 119.5232 120.2278 120.2448 120.0714 119.8695 120.0579 120.0596 119.9025 120.0373 120.1757 119.9137 119.91 110.3119 110.3318 101.7697 111.9578 111.042 110.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 9 9 9 6 6 4 4 3 3 30 30 7 7 8 8 6 6 8 8 6 6 7 7 3 3 3 5 5 5 5 5 21 21 5 5 22 22 1 1 11 11 1 1 10 10 15 15 16 16 14 14 16 16 14 14 15 15 13 13 28 28 13 13 29 29 15 15 31 31 16 16 32 32 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 20 20 20 4 4 6 6 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 34 35 36 14 30 5 12 2 13 2 13 3 12 3 12 10 21 10 21 11 22 11 22 25 26 27 25 26 27 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 2 4 2 4 17 28 17 28 18 29 18 29 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 178.384 -1.7562 62.8836 -61.3359 -179.1985 174.2385 -6.6904 179.6807 -0.2261 -4.2789 176.6873 176.6347 -2.399 -135.5773 44.3387 43.6368 -136.4472 -179.7475 0.8019 1.0339 -178.4167 179.6178 -0.8998 -1.1659 178.3165 -46.3682 75.1524 -165.077 133.7264 -104.753 15.0176 -0.355 -179.9106 179.0974 -0.4581 0.6113 -179.9496 -178.8716 0.5674 179.6609 -0.7727 -0.2051 179.3613 -179.7689 0.8037 0.0789 -179.3486 -70.3471 108.6842 107.3114 -73.6573 178.1945 -1.2042 0.5483 -178.8505 -178.0013 1.2497 -0.3787 178.8723 -0.3195 -179.9326 179.078 -0.5352 -0.02 179.6766 -179.2709 0.4257 -0.0743 -179.7781 179.5382 -0.1657 0.2454 179.9493 -179.4508 0.2531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9362 LenP2D= 29797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.39D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00422 0.00891 0.01053 0.01342 0.01434 0.01523 0.01631 0.01731 0.01748 0.01990 0.02001 0.02016 0.02064 0.02083 0.02092 0.02095 0.02101 0.02103 0.02105 0.02106 0.02107 0.02108 0.02113 0.02148 0.02159 0.02283 0.04145 0.04642 0.07014 0.07201 0.09973 0.10606 0.15405 0.15777 0.15799 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16008 0.16019 0.16030 0.16130 0.16400 0.16519 0.21289 0.21999 0.22025 0.22043 0.22888 0.23271 0.23558 0.24295 0.24773 0.24970 0.25113 0.25593 0.26647 0.27616 0.29881 0.31515 0.32667 0.33569 0.33880 0.33905 0.33934 0.34375 0.34422 0.34442 0.34709 0.34742 0.34843 0.34869 0.34903 0.34936 0.35152 0.35292 0.35505 0.36114 0.39297 0.39644 0.41266 0.41553 0.41853 0.42121 0.43759 0.44724 0.44986 0.45208 0.45799 0.46152 0.46329 0.46487 0.48436 0.51239 0.51418 0.65930 0.91460 RFO step: Lambda=-1.23854201D-07. 1 2 3 0.00156768 0.00000111 0.00000000 0.00000066 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.64751 2.77068 2.38273 2.61482 2.50956 2.66164 1.94246 2.80617 2.69316 2.69308 2.87881 2.65629 2.06905 2.65652 2.06753 2.67612 2.68456 2.06751 2.06772 2.09468 2.09518 2.07563 2.85132 2.68134 2.68522 2.66399 2.06912 2.66927 2.07354 2.67504 2.07010 2.67197 2.07031 2.07044 2.09212 2.09211 2.07819 2.05309 2.06687 2.09640 2.12074 2.06468 2.14018 2.09007 2.05291 2.02043 2.14448 2.11827 2.11800 2.10777 2.05729 2.12309 2.05900 2.10109 2.01621 2.17701 2.08997 2.09467 2.11731 2.07119 2.08770 2.08138 2.11410 1.93829 1.94639 1.95522 1.88187 1.86040 1.87758 2.04533 2.15776 2.07952 2.15376 2.13841 1.99072 2.10245 2.06165 2.11904 2.10012 2.10789 2.07400 2.09688 2.09188 2.09442 2.09678 2.09154 2.09476 2.09033 2.09735 2.09543 1.94225 1.94215 1.83400 1.91320 1.91537 1.91544 3.13565 -0.00511 1.07383 -1.06547 -3.13743 3.05942 -0.02526 3.12706 -0.01502 -0.10353 3.06370 2.98297 -0.13299 -2.98075 0.16132 0.15282 -2.98829 3.13757 0.01296 0.00383 -3.12077 -3.14060 0.00059 -0.00663 3.13456 -0.86693 1.23251 -2.94504 2.27415 -1.90960 0.19603 0.00172 -3.13684 3.12680 -0.01176 0.00382 -3.13544 -3.13736 0.00656 3.13771 -0.00683 -0.00467 3.13397 -3.14052 -0.00130 0.00194 3.14116 -0.40681 2.70940 2.69824 -0.46873 3.13148 -0.00072 0.02472 -3.10748 -3.12536 -0.03657 -0.02098 3.06781 -0.00967 3.13525 3.12222 -0.01605 0.00220 3.12863 -3.08761 0.03883 -0.00939 -3.13783 3.12888 0.00043 0.01310 3.14155 -3.11331 0.01515 -0.00004 -0.00002 0.00013 0.00003 -0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00012 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00007 -0.00009 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00004 0.00000 0.00003 -0.00005 0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 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0.00029 0.00015 0.00006 0.00001 -0.00008 -0.00009 0.00000 -0.00014 -0.00006 -0.00001 -0.00013 0.00008 -0.00004 -0.00002 0.00010 -0.00011 0.00001 -0.00004 -0.00004 0.00013 0.00011 -0.00004 -0.00007 0.00000 -0.00001 -0.00002 -0.00002 -0.00008 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00003 -0.00007 0.00008 0.00004 0.00000 -0.00005 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00042 -0.00005 -0.00009 0.00014 -0.00015 0.00011 0.00005 0.00015 -0.00011 -0.00004 0.00002 -0.00007 0.00005 -0.00004 -0.00001 0.00004 -0.00005 -0.00003 0.00008 -0.00008 0.00003 0.00005 -0.00003 0.00003 0.00000 -0.00015 0.00011 0.00000 0.00005 0.00010 -0.00011 0.00022 -0.00026 0.00003 -0.00016 0.00000 0.00016 -0.00004 0.00005 0.00000 0.00000 -0.00015 0.00015 0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00005 0.00002 -0.00002 -0.00001 -0.00006 0.00008 0.00001 -0.00001 -0.00005 -0.00013 0.00010 0.00001 0.00006 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-0.00003 -0.00002 0.00002 0.00003 0.00002 0.00001 -0.00005 -0.00006 2.64749 2.77064 2.38290 2.61493 2.50955 2.66152 1.94246 2.80608 2.69313 2.69307 2.87873 2.65630 2.06908 2.65653 2.06756 2.67612 2.68452 2.06748 2.06769 2.09469 2.09514 2.07565 2.85130 2.68127 2.68529 2.66402 2.06910 2.66923 2.07350 2.67501 2.07009 2.67198 2.07030 2.07043 2.09208 2.09207 2.07819 2.05309 2.06642 2.09634 2.12066 2.06484 2.14000 2.09020 2.05296 2.02056 2.14439 2.11823 2.11801 2.10769 2.05737 2.12307 2.05898 2.10114 2.01615 2.17697 2.09007 2.09459 2.11734 2.07125 2.08765 2.08142 2.11411 1.93805 1.94653 1.95522 1.88195 1.86049 1.87751 2.04557 2.15749 2.07957 2.15364 2.13835 1.99091 2.10241 2.06167 2.11906 2.10010 2.10773 2.07418 2.09689 2.09192 2.09437 2.09675 2.09154 2.09479 2.09036 2.09728 2.09547 1.94223 1.94215 1.83395 1.91328 1.91537 1.91542 3.13573 -0.00510 1.07384 -1.06556 -3.13746 3.05865 -0.02607 3.12731 -0.01444 -0.10429 3.06295 2.98223 -0.13372 -2.97837 0.16337 0.15519 -2.98625 3.13759 0.01306 0.00387 -3.12066 -3.14063 0.00058 -0.00667 3.13453 -0.86904 1.23043 -2.94711 2.27239 -1.91132 0.19432 0.00169 -3.13689 3.12669 -0.01188 0.00386 -3.13541 -3.13734 0.00658 3.13768 -0.00685 -0.00464 3.13401 -3.14048 -0.00126 0.00191 3.14113 -0.40710 2.70911 2.69804 -0.46894 3.13154 -0.00078 0.02470 -3.10762 -3.12544 -0.03650 -0.02097 3.06797 -0.00964 3.13523 3.12237 -0.01595 0.00218 3.12868 -3.08775 0.03874 -0.00942 -3.13786 3.12890 0.00046 0.01312 3.14156 -3.11335 0.01509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000020 0.006378 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.773109e-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 1 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 20 20 20 9 20 14 4 6 14 30 6 7 8 12 10 21 11 22 10 11 23 24 25 26 27 14 15 16 17 28 18 29 19 31 19 32 33 34 35 36 1.401 1.4662 1.2609 1.3837 1.328 1.4085 1.0279 1.485 1.4252 1.4251 1.5234 1.4056 1.0949 1.4058 1.0941 1.4161 1.4206 1.0941 1.0942 1.1085 1.1087 1.0984 1.5089 1.4189 1.421 1.4097 1.0949 1.4125 1.0973 1.4156 1.0954 1.4139 1.0956 1.0956 1.1071 1.1071 1.0997 -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 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 9 4 3 3 14 6 6 7 3 3 5 5 5 10 5 5 11 1 1 10 7 7 9 8 8 9 6 6 6 25 25 26 14 14 15 2 2 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 34 34 35 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 6 14 30 30 7 8 8 5 12 12 10 21 21 11 22 22 10 11 11 9 23 23 9 24 24 25 26 27 26 27 27 15 16 16 4 13 13 17 28 28 18 29 29 19 31 31 19 32 32 18 33 33 34 35 36 35 36 36 117.6333 118.4227 120.1151 121.5095 118.2976 122.6231 119.7524 117.6231 115.7623 122.8695 121.3681 121.3527 120.7665 117.8739 121.6442 117.9721 120.3837 115.5203 124.7333 119.7463 120.0159 121.3132 118.6707 119.6166 119.2542 121.1291 111.0557 111.5197 112.0259 107.8235 106.5929 107.5773 117.189 123.6307 119.1479 123.4011 122.5218 114.06 120.4618 118.1238 121.4122 120.3278 120.7733 118.8313 120.1425 119.856 120.0013 120.1365 119.8367 120.0211 119.767 120.1695 120.0593 111.2826 111.2772 105.0807 109.6182 109.7428 109.7465 -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 = 0.0001|-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 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 20 20 9 9 9 6 6 4 4 3 3 30 30 7 7 8 8 6 6 8 8 6 6 7 7 3 3 3 5 5 5 5 5 21 21 5 5 22 22 1 1 11 11 1 1 10 10 15 15 16 16 14 14 16 16 14 14 15 15 13 13 28 28 13 13 29 29 15 15 31 31 16 16 32 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 20 20 20 4 4 6 6 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 34 35 36 14 30 5 12 2 13 2 13 3 12 3 12 10 21 10 21 11 22 11 22 25 26 27 25 26 27 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 2 4 2 4 17 28 17 28 18 29 18 29 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 179.6595 -0.2925 61.5261 -61.0472 -179.7614 175.292 -1.4476 179.1675 -0.8605 -5.9318 175.5372 170.9114 -7.6196 -170.7845 9.243 8.756 -171.2165 179.7694 0.7427 0.2197 -178.807 -179.9432 0.0337 -0.38 179.5969 -49.6713 70.6177 -168.7386 130.2992 -109.4118 11.2319 0.0987 -179.728 179.1526 -0.6741 0.2189 -179.6476 -179.7574 0.3761 179.7777 -0.3911 -0.2677 179.5635 -179.9386 -0.0747 0.1112 179.9752 -23.3085 155.237 154.5979 -26.8565 179.4207 -0.0411 1.4166 -178.0453 -179.0698 -2.0954 -1.202 175.7724 -0.5539 179.6363 178.89 -0.9198 0.1259 179.2572 -176.9068 2.2245 -0.5382 -179.7847 179.2714 0.0249 0.7504 179.9977 -178.3793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:12,20,19,17,18,15,16,7,8,10,11,6,5,13,9,14,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1;s7s9;s8s9;s6;;s2s4s13;s13;s13;s15;s16;s17s18;s1;s7;s8;s10;s11;s12;s12;s12;s15;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.367623 0.000000 6.336915 2.772140 0.000000 7.703304 2.330468 1.373021 0.000000 4.153058 4.923122 2.364466 3.661107 0.000000 5.635612 4.073155 1.306859 2.338421 1.483397 0.000000 3.604198 6.143535 3.538380 4.742191 1.409515 2.505529 0.000000 3.706503 4.902578 2.897565 4.232022 1.403108 2.503644 2.432362 0.000000 1.376503 7.104831 4.975416 6.338088 2.782774 4.266170 2.409128 2.404148 0.000000 2.319548 7.139437 4.707351 5.993609 2.429461 3.783055 1.388198 2.810668 1.411980 0.000000 2.469636 6.102943 4.252079 5.604674 2.434505 3.791177 2.816345 1.397765 1.399668 2.456647 0.000000 6.438713 5.095844 2.513342 2.925556 2.550225 1.501248 3.037577 3.726904 5.132114 4.375331 4.892043 0.000000 9.990769 2.405603 3.692755 2.408513 6.044731 4.745672 7.123619 6.457565 8.644340 8.360952 7.805543 5.113703 0.000000 8.572746 1.205740 2.403465 1.424139 4.757127 3.614223 5.914867 5.040931 7.243537 7.069911 6.359367 4.345023 1.504424 0.000000 10.868799 3.149942 4.640828 3.397172 6.938452 5.641759 8.111006 7.217275 9.520184 9.333506 8.570089 5.915515 1.399993 2.504962 0.000000 10.585304 3.397628 4.373838 3.110380 6.635232 5.310606 7.522999 7.245822 9.252079 8.799220 8.571147 5.514991 1.400030 2.517794 2.432917 0.000000 12.198568 4.455855 5.911191 4.597275 8.201432 6.842059 9.311408 8.564611 10.840492 10.578207 9.930290 6.931693 2.417137 3.789753 1.398040 2.802577 0.000000 11.948058 4.632866 5.705361 4.391176 7.948337 6.573771 8.806714 8.589201 10.607225 10.112374 9.931680 6.596250 2.417186 3.798118 2.802810 1.397841 2.425426 0.000000 12.691953 5.060843 6.358642 4.999235 8.646264 7.244806 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13229 0.85938 0.94391 0.89063 1.05047 1.09882 1.30122 0.24362 0.26691 0.47113 1.13246 0.85920 0.97855 0.82652 1.30829 1.07578 1.02118 0.39796 0.22638 0.32945 1.15982 0.83016 0.89654 0.76032 0.84063 1.10025 0.95403 -0.07964 0.22424 0.25154 1.15925 0.83104 0.83663 0.72508 0.91133 1.02740 1.14204 0.10428 0.23899 0.43644 1.17430 0.81391 0.75343 0.42601 0.89589 0.91982 0.81086 -0.10389 -0.22254 0.17932 1.17434 0.81403 0.76420 0.36896 0.91022 0.86041 0.80980 -0.03294 0.13225 0.19034 1.17436 0.81401 0.75203 0.53710 0.92123 0.93238 0.77575 0.04056 0.17398 0.23217 1.17438 0.81394 0.75358 0.56438 0.92873 0.92566 0.76180 0.12066 0.11141 0.22224 1.17444 0.81400 0.77988 0.29027 0.77414 0.95814 0.81504 -0.02104 -0.09625 0.17703 1.17432 0.81407 0.74955 0.53352 0.93414 0.90881 0.79962 0.10444 0.11372 0.23963 1.17427 0.81410 0.74576 0.51423 0.91848 0.92778 0.81466 0.03641 0.15714 0.26537 1.17415 0.81430 0.72422 0.70515 0.94284 0.89777 0.91474 0.26683 0.16673 0.20592 1.17431 0.81388 0.75543 0.42022 0.90514 0.85389 0.86802 -0.07117 0.03567 -0.01034 1.17445 0.81396 0.79122 0.23680 0.91274 0.84412 0.76503 0.12603 0.06874 0.14907 1.17437 0.81402 0.75443 0.54272 0.91313 0.84971 0.86138 0.06643 0.21566 0.19521 1.17436 0.81403 0.75321 0.53533 0.92305 0.83905 0.86589 0.11578 0.17570 0.19705 1.17439 0.81413 0.75726 0.50155 0.91712 0.83982 0.86297 0.05111 0.13464 0.16525 1.17439 0.81414 0.75717 0.49945 0.91236 0.84637 0.86116 0.00421 0.19783 0.14835 1.17440 0.81415 0.75717 0.51538 0.93370 0.83542 0.84879 0.15285 0.12108 0.07926 1.17432 0.81428 0.75158 0.68069 0.92950 0.75090 0.97227 0.20227 0.08015 0.18467 0.52029 0.24313 0.51295 0.22589 0.51459 0.22922 0.51906 0.23277 0.50954 0.25678 0.50838 0.24883 0.50814 0.22295 0.51634 0.22856 0.51734 0.22699 0.49429 0.19657 0.51848 0.24608 0.51862 0.24625 0.51840 0.24631 0.51713 0.25996 0.51659 0.25713 0.51427 0.24202 -0.2471 -3.0352 2.6119 4.0119 -90.1001 -110.2623 -117.1046 18.1947 -3.0459 6.8127 15.7222 -4.4399 -11.2823 18.1947 -3.0459 6.8127 -33.2428 -5.8239 6.7337 41.2834 62.4158 18.0219 -18.4381 -0.5590 9.4668 -24.6571 -10524.7737 -981.7239 -418.5218 565.2187 -178.4051 -82.4351 52.7300 -59.9017 32.3379 -2009.4511 -2112.7960 -228.6059 145.7730 -40.1860 -25.0624 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 0 252.18339999999984 AuxInfo=1/0/N:12,20,19,17,18,15,16,7,8,10,11,6,5,13,9,14,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1;s7s9;s8s9;s6;;s2s4s13;s13;s13;s15;s16;s17s18;s1;s7;s8;s10;s11;s12;s12;s12;s15;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.542226 0.000000 6.428803 2.802981 0.000000 7.801011 2.351372 1.383702 0.000000 4.253455 5.015228 2.383891 3.667633 0.000000 5.738410 4.122430 1.328003 2.329695 1.484959 0.000000 3.683978 6.416146 3.703637 4.873891 1.425159 2.553041 0.000000 3.757953 4.819435 2.775905 4.156751 1.425117 2.517228 2.438321 0.000000 1.401002 7.259763 5.043494 6.409917 2.855590 4.340231 2.443940 2.442986 0.000000 2.382815 7.403250 4.847459 6.116879 2.468106 3.840846 1.405648 2.817976 1.416139 0.000000 2.499778 6.064349 4.179533 5.560523 2.471694 3.819358 2.824204 1.405770 1.420610 2.453552 0.000000 6.658667 5.047302 2.506055 2.814158 2.623157 1.523402 3.054558 3.913421 5.313203 4.458158 5.090579 0.000000 10.145168 2.431483 3.742450 2.448122 6.099894 4.774479 7.319115 6.421656 8.772497 8.555901 7.798488 4.991393 0.000000 8.718328 1.260887 2.419534 1.408481 4.801436 3.618936 6.111131 4.971809 7.363651 7.263476 6.330311 4.218466 1.508852 0.000000 11.176749 2.880315 4.887184 3.695350 7.260005 6.002821 8.539664 7.419664 9.830872 9.727984 8.755949 6.296210 1.418906 2.499283 0.000000 10.642903 3.693988 4.282342 2.928497 6.470623 5.046053 7.520917 7.043858 9.252189 8.840202 8.437010 4.885030 1.420958 2.582756 2.448768 0.000000 12.516314 4.277754 6.152691 4.871926 8.513808 7.185726 9.738188 8.766324 11.155825 10.976903 10.120086 7.281474 2.455349 3.809053 1.409724 2.825965 0.000000 12.045084 4.864182 5.687109 4.322298 7.854858 6.411588 8.861948 8.453512 10.652513 10.201878 9.848271 6.106647 2.457906 3.866248 2.825490 1.412516 2.447553 0.000000 12.917043 5.102045 6.491210 5.126969 8.777530 7.363474 9.884465 9.226727 11.530946 11.193571 10.614662 7.202482 2.839914 4.347095 2.448534 2.449470 1.415572 1.413947 0.000000 1.466181 8.814945 7.070121 8.452127 5.159761 6.610150 4.895789 4.298289 2.453149 3.725949 2.893430 7.715658 10.670170 9.188850 11.583764 11.314806 12.964112 12.727142 13.494113 0.000000 4.530528 6.896666 4.098330 5.059323 2.196880 2.803016 1.094892 3.443269 3.421889 2.147956 3.918613 2.717196 7.452528 6.401903 8.737979 7.460827 9.841309 8.730956 9.841029 5.841574 0.000000 4.665148 3.893779 2.401886 3.689786 2.165793 2.694626 3.423960 1.094091 3.439377 3.911958 2.174643 4.206054 5.739007 4.241427 6.617781 6.526940 7.998247 7.925805 8.576791 4.966573 4.344192 0.000000 2.562797 8.452977 5.832391 7.048067 3.464900 4.734543 2.184350 3.911861 2.165446 1.094079 3.436790 5.109612 9.492568 8.250975 10.700658 9.683454 11.916151 11.015381 12.062112 4.025801 2.486396 5.005893 0.000000 2.792770 6.254739 4.802506 6.147130 3.453382 4.679496 3.918261 2.162596 2.196032 3.452897 1.094192 6.042995 8.223098 6.721258 9.058744 8.991237 10.452277 10.396359 11.061936 2.592310 5.012765 2.493896 4.348928 0.000000 7.465178 4.925971 2.793379 2.704963 3.411053 2.182383 3.950286 4.566418 6.117354 5.323247 5.799052 1.108459 4.583162 4.000134 5.795348 4.480385 6.702977 5.609717 6.624788 8.471750 3.630013 4.698897 5.978535 6.690047 0.000000 7.250997 5.264546 2.927691 2.967095 3.293539 2.188417 3.646470 4.557981 5.925264 5.026964 5.728765 1.108724 4.893318 4.317160 6.278566 4.523063 7.154573 5.680474 6.902525 8.325984 3.193746 4.811070 5.611960 6.674872 1.791729 0.000000 6.282357 6.052667 3.400478 3.884061 2.728858 2.186829 2.631821 4.127252 5.027594 3.966377 5.090931 1.098376 6.072758 5.284271 7.358547 5.932570 8.328568 7.104427 8.219361 7.469528 1.997925 4.657603 4.437177 6.122959 1.769315 1.780795 0.000000 10.992400 2.544992 4.965372 3.978100 7.291593 6.171445 8.639923 7.253197 9.691389 9.736425 8.522746 6.679343 2.162598 2.651331 1.094929 3.430715 2.189785 3.920001 3.449908 11.274302 8.961721 6.354235 10.753728 8.706528 6.208515 6.799237 7.720787 0.000000 10.060104 4.030229 3.910314 2.678206 5.884922 4.461615 6.812907 6.608828 8.674897 8.152298 7.983230 4.145654 2.195130 2.835694 3.449952 1.097268 3.921971 2.166570 3.434742 10.827814 6.662936 6.236283 8.935390 8.629853 3.889615 3.613262 5.162857 4.343190 0.000000 8.285168 3.242859 2.111382 1.027904 4.042409 2.569742 5.050069 4.803768 6.884362 6.390597 6.198137 2.443228 2.559322 2.100727 3.890909 2.563834 4.857387 3.880353 4.855754 9.067674 5.012804 4.505776 7.226492 6.892531 2.130328 2.432184 3.522038 4.395053 2.113419 0.000000 13.332395 4.937770 7.050569 5.822853 9.415101 8.128742 10.675324 9.575270 11.991358 11.882639 10.899496 8.284403 3.445976 4.672726 2.173679 3.921401 1.095448 3.440765 2.180504 13.706067 10.822242 8.748338 12.844576 11.159299 7.673591 8.209987 9.323416 2.525823 5.017237 5.873159 0.000000 12.537752 5.820923 6.318605 4.993894 8.336825 6.884939 9.221830 9.061846 11.149044 10.586073 10.447544 6.382850 3.448853 4.754789 3.920885 2.176075 3.441155 1.095560 2.179347 13.305057 8.974097 8.629842 11.328071 11.065186 5.919761 5.815980 7.309801 5.015237 2.487028 4.399414 4.347256 0.000000 13.993653 6.172971 7.569608 6.198812 9.834800 8.405583 10.910436 10.313960 12.604746 12.235274 11.704162 8.159976 3.935542 5.442549 3.441461 3.442008 2.182459 2.179812 1.095628 14.585220 10.820768 9.671918 13.083200 12.157288 7.551301 7.816480 9.148791 4.359073 4.336082 5.870045 2.513936 2.510913 0.000000 2.133942 8.538694 6.968625 8.330301 5.212518 6.603067 5.128267 4.224847 2.779082 4.097623 2.880794 7.763464 10.483460 8.988145 11.304223 11.231349 12.698662 12.636724 13.316293 1.107101 6.119523 4.762610 4.526811 2.385853 8.402927 8.480444 7.563431 10.917008 10.833036 8.987077 13.384272 13.279720 14.409880 0.000000 2.133871 8.478567 6.915997 8.279143 5.209249 6.598865 5.123421 4.221028 2.775618 4.091980 2.877909 7.805896 10.403179 8.921246 11.298650 11.064697 12.678910 12.473248 13.223089 1.107095 6.109493 4.757894 4.518600 2.386996 8.606678 8.317898 7.685828 10.977619 10.591524 8.958691 13.411402 13.062503 14.313171 1.809522 0.000000 2.048931 9.914152 8.130899 9.514452 6.138252 7.608686 5.716612 5.364079 3.327783 4.431455 3.965342 8.639498 11.754856 10.278281 12.680319 12.373157 14.058563 13.784974 14.573776 1.099730 6.579305 6.062564 4.490406 3.686300 9.413409 9.235891 8.310142 12.373486 11.857642 10.100766 14.804580 14.339682 15.663311 1.804889 1.804926 0.000000 1.1788203 0.1056885 0.0978575 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9301 LenP2D= 29620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.88D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.709266652709 -877.646400568033 0.062866084676 -877.928090707531 -0.281690139498 -878.013547116723 -0.085456409192 -878.054296595016 -0.040749478293 -878.056734713863 -0.002438118847 -878.057157107288 -0.000422393425 -878.057220022914 -0.000062915626 -878.057226123256 -0.000006100342 -878.057200378796 0.000025744460 -878.057199394543 0.000000984253 -878.057200710153 -0.000001315611 -878.057200717364 -0.000000007211 -878.057200754355 -0.000000036991 -878.057200756055 -0.000000001699 -878.057200756107 -0.000000000052 -878.057200756160 -0.000000000053 -878.057200756 17 8.746770987962e+02 -4.763177691376e+03 1.652053258806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.72081881e-02 -1.19413291e+00 1.02759725e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010906048 -0.002872305 -0.002571150 0.022241860 0.064792682 -0.024552684 0.002339962 0.013288778 -0.004860314 -0.000193167 0.002105716 -0.001438320 -0.012818839 0.000285376 0.000829622 0.010219030 0.000097402 -0.000304053 -0.001685567 -0.007580588 0.002898530 -0.005770944 0.007432245 0.000792916 0.004320192 -0.012540870 -0.003064080 -0.001259451 0.000472304 -0.000149270 0.000470438 0.004779440 0.000149840 -0.001580961 -0.008859396 0.004530887 0.010998677 0.004184676 -0.000429235 -0.016734534 -0.066799801 0.026911370 0.000032226 0.006901380 0.005530534 0.003904059 -0.005923468 -0.004803269 -0.005454005 0.005149512 0.007614671 -0.004657151 -0.007162067 -0.006674838 -0.011017289 -0.003640366 0.000430766 0.009283809 -0.008863832 -0.003542663 -0.001264502 -0.003818445 -0.000351053 -0.001875640 -0.001064129 -0.000009306 0.003792384 -0.001567718 -0.001403649 0.002512698 0.005747563 0.001009318 -0.006544390 0.001038972 0.002689074 -0.004018778 -0.005830328 -0.002701379 0.001531075 0.001338643 -0.001386441 0.001693903 0.002149281 0.001451697 0.002447864 -0.001430334 -0.002604640 -0.005073616 -0.001728482 0.001339390 -0.002564653 0.001611613 0.003040957 -0.001873990 -0.002906861 -0.002778828 -0.003985456 -0.001124628 0.000285461 0.000282726 0.006569053 0.006624668 -0.001709223 0.008132311 -0.003379468 0.003105206 0.007636672 0.000874938 0.066799801 0.011065028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.076903475280 -878.076993420449 -0.000089945169 -878.076993499933 -0.000000079483 -878.077063841170 -0.000070341237 -878.077062192830 0.000001648340 -878.077064322254 -0.000002129425 -878.077064296534 0.000000025721 -878.077064332768 -0.000000036234 -878.077064333213 -0.000000000445 -878.077064333330 -0.000000000117 -878.077064333310 0.000000000020 -878.077064333 11 8.737488091231e+02 -4.738682279385e+03 1.640290207461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796073 -18.734309 -14.061543 -14.030155 -10.003323 -9.967102 -9.952888 -9.952739 -9.928504 -9.924726 -9.920507 -9.920059 -9.917092 -9.915493 -9.915369 -9.914398 -9.911490 -9.907311 -9.904757 -9.902974 -0.971265 -0.960344 -0.914448 -0.798283 -0.786444 -0.766805 -0.706030 -0.687848 -0.685412 -0.684026 -0.668419 -0.638956 -0.593199 -0.563055 -0.553855 -0.550896 -0.540407 -0.523414 -0.490153 -0.479927 -0.458107 -0.439213 -0.427398 -0.415209 -0.414548 -0.412501 -0.407839 -0.401440 -0.396104 -0.385398 -0.378563 -0.375360 -0.373175 -0.359977 -0.353372 -0.341610 -0.335835 -0.332268 -0.321372 -0.313770 -0.311494 -0.306388 -0.281035 -0.280555 -0.240555 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79607 -18.73431 -14.06154 -14.03015 -10.00332 -9.96710 -9.95289 -9.95274 -9.92850 -9.92473 -9.92051 -9.92006 -9.91709 -9.91549 -9.91537 -9.91440 -9.91149 -9.90731 -9.90476 -9.90297 -0.97126 -0.96034 -0.91445 -0.79828 -0.78644 -0.76681 -0.70603 -0.68785 -0.68541 -0.68403 -0.66842 -0.63896 -0.59320 -0.56306 -0.55386 -0.55090 -0.54041 -0.52341 -0.49015 -0.47993 -0.45811 -0.43921 -0.42740 -0.41521 -0.41455 -0.41250 -0.40784 -0.40144 -0.39610 -0.38540 -0.37856 -0.37536 -0.37318 -0.35998 -0.35337 -0.34161 -0.33583 -0.33227 -0.32137 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-0.24786 -0.31959 0.03074 -0.24284 -0.07925 -0.01814 0.09353 -0.42213 0.65331 1.30010 0.38826 0.43429 0.17720 -0.31973 0.08801 0.04654 -0.06049 -0.03228 0.33908 -0.23609 0.60140 0.21922 0.19648 -0.14517 0.37247 0.14184 2.04945 0.22550 -0.21376 -0.04876 0.27292 -0.55001 -0.72411 0.21715 -1.47007 0.08995 -0.35078 0.85488 -0.05234 0.50680 0.55493 0.07926 0.03229 0.06997 0.20616 0.05215 -0.32765 0.00084 -0.02608 -0.00145 -0.12718 -0.00689 -0.00134 -0.00493 0.00170 0.00946 0.00555 -0.00104 0.00270 -0.01977 -0.05663 0.00274 0.06331 0.00621 0.01322 -0.00849 0.00203 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85936 0.94587 0.90025 1.05171 1.07090 1.30588 0.26713 0.25099 0.47813 1.13254 0.85916 0.97737 0.85494 1.30940 1.04939 1.01179 0.43410 0.23123 0.36868 1.15988 0.83008 0.89691 0.79755 0.82500 1.15523 0.89072 -0.04681 0.21181 0.26890 1.15921 0.83105 0.83194 0.73844 0.91536 0.99865 1.17184 0.12219 0.18068 0.47840 1.17434 0.81392 0.75130 0.46337 0.89121 0.91771 0.79930 -0.11546 -0.26454 0.22759 1.17439 0.81403 0.76528 0.37560 0.90595 0.86557 0.78466 -0.04963 0.07373 0.21989 1.17438 0.81402 0.75084 0.55291 0.91671 0.93493 0.75989 0.04884 0.14437 0.25485 1.17439 0.81396 0.75287 0.58653 0.93921 0.93228 0.73295 0.10835 0.10763 0.21240 1.17449 0.81402 0.77838 0.31438 0.76796 0.95471 0.80052 -0.01821 -0.11498 0.20042 1.17434 0.81409 0.74804 0.54650 0.93338 0.90910 0.78820 0.11427 0.09857 0.24941 1.17432 0.81408 0.74497 0.53927 0.91214 0.92860 0.79716 0.01161 0.14641 0.28654 1.17416 0.81432 0.72040 0.72171 0.93530 0.88631 0.92083 0.25240 0.17403 0.20625 1.17437 0.81394 0.75469 0.46564 0.89942 0.89609 0.80668 -0.06125 -0.15109 0.14467 1.17451 0.81405 0.79021 0.22898 0.89878 0.84752 0.74820 0.11253 0.04513 0.17411 1.17441 0.81403 0.75595 0.56423 0.91619 0.91790 0.77020 0.03661 0.18517 0.21691 1.17439 0.81405 0.75108 0.55621 0.92738 0.88705 0.79639 0.12110 0.11572 0.21767 1.17442 0.81415 0.75672 0.52353 0.92788 0.89647 0.78006 0.05575 0.07220 0.21695 1.17442 0.81415 0.75586 0.52057 0.91093 0.90583 0.78759 -0.01315 0.15807 0.21961 1.17444 0.81417 0.75870 0.52422 0.93863 0.88538 0.77231 0.14218 0.02448 0.19233 1.17435 0.81432 0.74858 0.68790 0.94747 0.72140 0.96606 0.21660 0.07162 0.18866 0.51836 0.27032 0.50933 0.19800 0.51177 0.23917 0.51526 0.24192 0.50643 0.26088 0.50445 0.25166 0.51099 0.23449 0.51002 0.21646 0.51679 0.26124 0.49561 0.19418 0.51522 0.25151 0.51566 0.25449 0.51533 0.25149 0.51157 0.26443 0.51152 0.26389 0.51298 0.24183 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.262560 -0.228593 0.010738 -0.427753 0.341251 0.070531 -0.351745 -0.360577 0.328321 -0.375899 -0.355108 -0.805722 0.256846 0.165987 -0.351607 -0.361056 -0.218136 -0.233862 -0.226824 -0.536953 0.211315 0.292665 0.249056 0.242813 0.232686 0.243884 0.254514 0.273522 0.221964 0.310205 0.233263 0.229859 0.233183 0.224001 0.224596 0.245194 0.00000 -1.66212685e-01 -1.38832832e+00 1.29970133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4225 -3.5288 0.3304 3.5693 -87.7431 -107.0335 -121.5351 18.2843 -1.4565 2.3248 17.6942 -1.5963 -16.0978 18.2843 -1.4565 2.3248 -75.8909 -15.6302 -25.0678 34.3427 83.6837 -3.6539 -6.0901 3.9960 -7.2825 -19.7499 -10703.3602 -1193.1117 -208.5701 550.8311 -70.5712 -22.3169 -3.9558 20.3460 -18.4073 -1951.7137 -2251.3494 -235.6907 88.7833 5.3624 -13.9283 0 -878.0770643 8.491E-9 3.357E-5 13.155178,-1.1868313,-11.9683467,13.5939031,-1.0828672,1.7284398 C01 [X(C16H16N2O2)] -0.1662127 -1.3883283 0.1299701 @ -0.000032067 0.000012062 0.000012557 0.000051124 0.000121721 0.000007935 0.000063709 0.000030315 -0.000063745 -0.000056844 -0.000020459 0.000025617 0.000004709 0.000007957 0.000012835 -0.000039847 -0.000019808 0.000047182 -0.000030644 0.000020177 -0.000004504 0.000010156 -0.000008958 -0.000004377 -0.000001478 0.000012591 -0.000007656 0.000046734 -0.000021617 -0.000002185 0.000020819 0.000016488 0.000011045 -0.000020530 0.000055118 -0.000012397 -0.000034182 0.000119545 0.000027152 -0.000032220 -0.000195515 -0.000022522 0.000038612 -0.000014767 -0.000009352 -0.000021426 -0.000081251 -0.000044270 -0.000034078 -0.000022073 -0.000009115 0.000033579 0.000002680 -0.000008796 0.000005572 0.000023225 0.000013056 -0.000026483 0.000014484 0.000001436 -0.000005769 -0.000006866 0.000005084 -0.000012237 0.000002803 0.000003888 -0.000008353 0.000004492 0.000006025 0.000000146 -0.000009152 -0.000002254 0.000009476 0.000013270 0.000006195 0.000015011 -0.000009297 0.000007737 0.000006854 -0.000023324 -0.000019825 -0.000001398 -0.000007166 0.000002310 0.000020140 0.000024207 0.000020966 0.000019502 -0.000013925 0.000002749 -0.000005110 -0.000005130 -0.000008072 -0.000000317 -0.000001576 0.000001914 -0.000001470 0.000004602 0.000000324 0.000007763 -0.000010913 -0.000002935 0.000008776 -0.000010684 0.000005279 0.000001768 -0.000003256 0.000000721 252.18339999999984 AuxInfo=1/0/N:12,20,19,17,18,15,16,7,8,10,11,6,5,13,9,14,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1;s7s9;s8s9;s6;;s2s4s13;s13;s13;s15;s16;s17s18;s1;s7;s8;s10;s11;s12;s12;s12;s15;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000296535 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:12,20,19,17,18,15,16,7,8,10,11,6,5,13,9,14,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1;s7s9;s8s9;s6;;s2s4s13;s13;s13;s15;s16;s17s18;s1;s7;s8;s10;s11;s12;s12;s12;s15;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1183.inp" -scrdir="/scratch/" chk=000296535-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 000296535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000191 0.000035 0.034859 0.005963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.236357e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.5661639773 232 544 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:12,20,19,17,18,15,16,7,8,10,11,6,5,13,9,14,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1;s7s9;s8s9;s6;;s2s4s13;s13;s13;s15;s16;s17s18;s1;s7;s8;s10;s11;s12;s12;s12;s15;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.542226 0.000000 6.428803 2.802981 0.000000 7.801011 2.351372 1.383702 0.000000 4.253455 5.015228 2.383891 3.667633 0.000000 5.738411 4.122430 1.328004 2.329695 1.484959 0.000000 3.683978 6.416146 3.703637 4.873891 1.425159 2.553041 0.000000 3.757953 4.819435 2.775905 4.156751 1.425117 2.517229 2.438322 0.000000 1.401002 7.259763 5.043494 6.409917 2.855591 4.340231 2.443941 2.442986 0.000000 2.382816 7.403249 4.847459 6.116878 2.468106 3.840846 1.405647 2.817976 1.416140 0.000000 2.499778 6.064349 4.179533 5.560522 2.471694 3.819358 2.824205 1.405770 1.420610 2.453553 0.000000 6.658668 5.047302 2.506055 2.814158 2.623157 1.523401 3.054559 3.913421 5.313203 4.458158 5.090579 0.000000 10.145168 2.431483 3.742450 2.448122 6.099893 4.774478 7.319114 6.421656 8.772497 8.555901 7.798488 4.991393 0.000000 8.718328 1.260888 2.419534 1.408480 4.801436 3.618935 6.111131 4.971809 7.363652 7.263476 6.330311 4.218466 1.508851 0.000000 11.176749 2.880315 4.887184 3.695350 7.260005 6.002821 8.539664 7.419664 9.830873 9.727984 8.755948 6.296210 1.418907 2.499283 0.000000 10.642903 3.693988 4.282341 2.928497 6.470623 5.046053 7.520916 7.043858 9.252189 8.840201 8.437009 4.885029 1.420958 2.582755 2.448768 0.000000 12.516314 4.277754 6.152691 4.871926 8.513808 7.185726 9.738189 8.766324 11.155825 10.976903 10.120086 7.281474 2.455350 3.809053 1.409724 2.825966 0.000000 12.045084 4.864182 5.687109 4.322299 7.854858 6.411588 8.861948 8.453513 10.652514 10.201878 9.848271 6.106647 2.457906 3.866249 2.825491 1.412516 2.447554 0.000000 12.917043 5.102045 6.491210 5.126969 8.777530 7.363474 9.884465 9.226727 11.530946 11.193571 10.614662 7.202481 2.839914 4.347095 2.448534 2.449470 1.415572 1.413947 0.000000 1.466180 8.814945 7.070121 8.452127 5.159761 6.610150 4.895790 4.298290 2.453148 3.725949 2.893431 7.715659 10.670170 9.188851 11.583764 11.314806 12.964113 12.727143 13.494113 0.000000 4.530528 6.896667 4.098330 5.059324 2.196880 2.803016 1.094892 3.443270 3.421890 2.147955 3.918614 2.717196 7.452528 6.401903 8.737980 7.460827 9.841310 8.730957 9.841029 5.841574 0.000000 4.665148 3.893779 2.401886 3.689786 2.165792 2.694626 3.423960 1.094090 3.439377 3.911957 2.174642 4.206054 5.739007 4.241427 6.617782 6.526940 7.998247 7.925806 8.576791 4.966573 4.344191 0.000000 2.562796 8.452977 5.832391 7.048067 3.464900 4.734543 2.184350 3.911861 2.165446 1.094079 3.436790 5.109612 9.492568 8.250975 10.700658 9.683454 11.916152 11.015381 12.062112 4.025800 2.486396 5.005892 0.000000 2.792770 6.254739 4.802506 6.147130 3.453382 4.679497 3.918262 2.162596 2.196032 3.452897 1.094192 6.042995 8.223098 6.721259 9.058745 8.991237 10.452277 10.396360 11.061936 2.592310 5.012765 2.493896 4.348928 0.000000 7.465178 4.925971 2.793380 2.704963 3.411053 2.182383 3.950286 4.566418 6.117354 5.323246 5.799052 1.108459 4.583162 4.000134 5.795348 4.480385 6.702977 5.609718 6.624788 8.471750 3.630013 4.698897 5.978534 6.690048 0.000000 7.250996 5.264545 2.927691 2.967095 3.293539 2.188416 3.646469 4.557981 5.925264 5.026963 5.728765 1.108723 4.893318 4.317160 6.278566 4.523062 7.154574 5.680474 6.902525 8.325983 3.193746 4.811069 5.611960 6.674872 1.791729 0.000000 6.282357 6.052667 3.400479 3.884061 2.728858 2.186829 2.631821 4.127253 5.027595 3.966377 5.090932 1.098377 6.072758 5.284272 7.358548 5.932570 8.328568 7.104427 8.219361 7.469528 1.997926 4.657603 4.437177 6.122959 1.769315 1.780795 0.000000 10.992400 2.544992 4.965371 3.978099 7.291592 6.171444 8.639922 7.253197 9.691389 9.736424 8.522746 6.679342 2.162598 2.651331 1.094928 3.430714 2.189785 3.920002 3.449908 11.274302 8.961721 6.354235 10.753728 8.706528 6.208515 6.799237 7.720787 0.000000 10.060104 4.030229 3.910314 2.678207 5.884922 4.461615 6.812907 6.608828 8.674897 8.152297 7.983230 4.145653 2.195130 2.835694 3.449952 1.097268 3.921971 2.166571 3.434742 10.827814 6.662936 6.236283 8.935389 8.629853 3.889615 3.613262 5.162857 4.343190 0.000000 8.285167 3.242859 2.111382 1.027905 4.042409 2.569742 5.050069 4.803768 6.884362 6.390596 6.198137 2.443227 2.559322 2.100727 3.890910 2.563834 4.857388 3.880354 4.855755 9.067673 5.012804 4.505776 7.226491 6.892531 2.130327 2.432183 3.522037 4.395053 2.113419 0.000000 13.332395 4.937770 7.050568 5.822853 9.415101 8.128742 10.675324 9.575270 11.991358 11.882639 10.899496 8.284403 3.445977 4.672726 2.173679 3.921401 1.095448 3.440765 2.180504 13.706067 10.822242 8.748339 12.844576 11.159299 7.673591 8.209986 9.323416 2.525823 5.017238 5.873160 0.000000 12.537753 5.820924 6.318605 4.993895 8.336826 6.884939 9.221830 9.061847 11.149045 10.586073 10.447545 6.382850 3.448853 4.754789 3.920885 2.176076 3.441156 1.095561 2.179347 13.305058 8.974098 8.629843 11.328071 11.065187 5.919762 5.815981 7.309802 5.015237 2.487028 4.399415 4.347256 0.000000 13.993653 6.172971 7.569608 6.198812 9.834800 8.405583 10.910436 10.313960 12.604747 12.235273 11.704162 8.159976 3.935542 5.442549 3.441461 3.442009 2.182458 2.179812 1.095628 14.585220 10.820768 9.671918 13.083200 12.157289 7.551302 7.816480 9.148791 4.359073 4.336082 5.870045 2.513936 2.510914 0.000000 2.133942 8.538694 6.968625 8.330301 5.212518 6.603068 5.128268 4.224848 2.779082 4.097624 2.880794 7.763465 10.483460 8.988145 11.304223 11.231349 12.698663 12.636724 13.316294 1.107102 6.119524 4.762610 4.526811 2.385852 8.402927 8.480444 7.563431 10.917008 10.833037 8.987077 13.384272 13.279721 14.409880 0.000000 2.133871 8.478567 6.915997 8.279142 5.209249 6.598865 5.123421 4.221027 2.775617 4.091980 2.877908 7.805896 10.403179 8.921246 11.298650 11.064696 12.678910 12.473248 13.223089 1.107096 6.109493 4.757894 4.518599 2.386996 8.606678 8.317897 7.685828 10.977618 10.591524 8.958690 13.411402 13.062503 14.313171 1.809523 0.000000 2.048931 9.914151 8.130899 9.514451 6.138251 7.608686 5.716612 5.364078 3.327782 4.431455 3.965342 8.639498 11.754855 10.278281 12.680319 12.373156 14.058563 13.784974 14.573775 1.099729 6.579304 6.062564 4.490405 3.686299 9.413409 9.235890 8.310142 12.373485 11.857641 10.100765 14.804580 14.339682 15.663310 1.804889 1.804926 0.000000 C16H16N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:12,20,19,17,18,15,16,7,8,10,11,6,5,13,9,14,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1;s7s9;s8s9;s6;;s2s4s13;s13;s13;s15;s16;s17s18;s1;s7;s8;s10;s11;s12;s12;s12;s15;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1788202 0.1056885 0.0978575 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= 11628 NPrTT= 59808 LenC2= 9301 LenP2D= 29620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.88D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.738051823033 -877.576983503071 0.161068319962 -877.946291762501 -0.369308259430 -878.033759678868 -0.087467916368 -878.071146577939 -0.037386899070 -878.076024687671 -0.004878109732 -878.076890857676 -0.000866170005 -878.076973414181 -0.000082556505 -878.076998765889 -0.000025351708 -878.077055882787 -0.000057116898 -878.077054286709 0.000001596078 -878.077056328496 -0.000002041787 -878.077056301321 0.000000027175 -878.077056352325 -0.000000051004 -878.077056356922 -0.000000004597 -878.077056357185 -0.000000000263 -878.077056357225 -0.000000000040 -878.077056357237 -0.000000000012 -878.077056357 18 8.737488462132e+02 -4.738682266538e+03 1.640290199991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605260. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.16D+03 2.59D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 3.31D+02 4.88D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.22D+00 9.34D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 6.10D-04 2.36D-03. 80 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 9.41D-08 2.19D-05. 12 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 6.99D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.05D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 526 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.356 1.719 194.800 4.337 8.948 92.129 693.936 34.956 433.176 9.281 26.281 147.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2347.200S 2018-04-22T12:59:45.000+02:00 -18.79607 -18.73431 -14.06154 -14.03015 -10.00333 -9.96710 -9.95289 -9.95274 -9.92851 -9.92473 -9.92051 -9.92006 -9.91709 -9.91549 -9.91537 -9.91440 -9.91149 -9.90731 -9.90475 -9.90297 -0.97126 -0.96034 -0.91445 -0.79828 -0.78644 -0.76680 -0.70603 -0.68785 -0.68541 -0.68403 -0.66842 -0.63896 -0.59320 -0.56306 -0.55385 -0.55090 -0.54041 -0.52341 -0.49015 -0.47993 -0.45811 -0.43921 -0.42740 -0.41521 -0.41455 -0.41250 -0.40784 -0.40144 -0.39611 -0.38540 -0.37856 -0.37536 -0.37317 -0.35998 -0.35337 -0.34161 -0.33584 -0.33227 -0.32137 -0.31377 -0.31149 -0.30639 -0.28103 -0.28055 -0.24056 -0.23670 -0.22957 -0.22646 -0.22408 -0.20170 -0.17962 -0.08575 -0.05795 -0.05016 -0.03781 0.00196 0.01936 0.03794 0.04265 0.08616 0.09067 0.09353 0.09711 0.10456 0.10722 0.11502 0.12158 0.12668 0.13226 0.14329 0.14678 0.15275 0.15305 0.16029 0.16539 0.16715 0.17433 0.18431 0.18794 0.19867 0.19965 0.20447 0.21537 0.22420 0.22943 0.23489 0.24558 0.25546 0.26103 0.26254 0.27525 0.28253 0.28550 0.28844 0.29095 0.29476 0.29985 0.30636 0.32158 0.32565 0.32993 0.33406 0.33988 0.34999 0.35163 0.35803 0.36101 0.37382 0.37578 0.38285 0.38345 0.38694 0.39534 0.39618 0.39980 0.40338 0.41085 0.42307 0.42648 0.42808 0.43163 0.43630 0.44088 0.44400 0.44826 0.46225 0.46860 0.48386 0.48865 0.50059 0.52402 0.53311 0.54403 0.56079 0.57940 0.60167 0.60810 0.61548 0.62010 0.62895 0.63619 0.65390 0.65748 0.66462 0.68038 0.70183 0.70897 0.74465 0.74747 0.77044 0.78135 0.79298 0.81845 0.84550 0.86455 0.87609 0.88502 0.89952 0.90928 0.92367 0.94470 0.94825 0.96345 0.97830 0.98929 1.01600 1.03192 1.03951 1.04396 1.05052 1.06802 1.08015 1.08722 1.09696 1.10206 1.11809 1.13503 1.15664 1.16633 1.18997 1.21626 1.24368 1.28582 1.30255 1.31219 1.35774 1.39729 1.47330 1.47702 1.53041 1.69319 1.77779 22.27043 22.29618 22.49115 22.50982 22.51433 22.54329 22.57312 22.57477 22.58289 22.61372 22.64604 22.66614 22.69037 22.72408 22.76277 22.78597 31.44886 31.55648 41.55314 41.55944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.262555 -0.228585 0.010724 -0.427756 0.341240 0.070552 -0.351704 -0.360556 0.328266 -0.375893 -0.355059 -0.805680 0.256834 0.165968 -0.351635 -0.361035 -0.218125 -0.233880 -0.226814 -0.536953 0.211292 0.292655 0.249047 0.242801 0.232680 0.243869 0.254498 0.273541 0.221966 0.310200 0.233258 0.229867 0.233177 0.224003 0.224597 0.245195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.262555 -0.228585 0.010724 -0.117556 0.341240 0.070552 -0.140412 -0.067900 0.328266 -0.126847 -0.112258 -0.074633 0.256834 0.165968 -0.078094 -0.139069 0.015133 -0.004013 0.006363 0.156842 0.00000 -1.87886800e-01 1.38010786e+00 -1.78726288e-01 4.15356038e+02 1.71859160e+00 1.94799605e+02 4.33718639e+00 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