Gaussian 09 GINC-KIMIK2024 CBGUSER 000289869 EM64L-G09RevD.01 13-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 275.62899999999985 0 1 AuxInfo=1/0/N:11,12,15,16,18,19,10,20,9,8,14,13,17,7,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,19.2/rA:35ClON2N2NNCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s8;s7;s7;s2s3s9;s4s5s9;s10;s10;s3s4s6;s15;s16;s1s18s19;s8;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17113.inp" -scrdir="/scratch/" chk=000289869.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 000289869 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 16 16 18 18 19 19 20 7 13 13 17 14 17 14 32 33 17 34 35 8 11 12 9 10 21 13 14 15 16 22 23 24 25 26 27 18 28 19 29 20 30 20 31 1.7258 1.5193 1.3564 1.3512 1.4025 1.3873 1.3814 1.3879 1.0085 1.0114 1.3802 1.0078 1.0092 1.5802 1.5141 1.5179 1.4937 1.5092 1.1215 1.4231 1.4035 1.4042 1.405 1.0993 1.0963 1.0996 1.0986 1.095 1.1004 1.3964 1.0926 1.3968 1.0897 1.3967 1.0902 1.3966 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 14 14 14 32 17 17 34 2 2 2 8 8 11 7 7 7 9 9 10 8 8 13 8 8 15 7 7 7 22 22 23 7 7 7 25 25 26 2 2 3 4 4 5 10 10 18 10 10 19 3 3 4 15 15 20 16 16 20 1 1 18 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 13 17 17 32 33 33 34 35 35 8 11 12 11 12 12 9 10 21 10 21 21 13 14 14 15 16 16 22 23 24 23 24 24 25 26 27 26 27 27 3 9 9 5 9 9 18 28 28 19 29 29 4 6 6 20 30 30 20 31 31 18 19 19 108.0922 113.1111 117.2411 118.4956 118.441 115.9726 119.5848 119.3429 118.2331 105.9682 103.6568 103.8697 115.8104 112.4749 113.5523 102.6285 113.3231 108.7735 114.5031 108.8042 108.5511 109.7793 132.9978 117.1735 121.2867 119.1734 119.5394 111.1282 111.985 111.5846 107.9757 106.2409 107.6608 111.8143 111.9273 110.8893 108.336 105.9569 107.6433 120.9891 113.514 125.4952 116.4845 120.458 123.0111 120.5467 119.6683 119.7848 120.528 120.1614 119.3105 126.4958 116.185 117.2841 118.7404 120.6501 120.6092 118.7244 120.6866 120.589 119.0655 119.0139 121.9206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 17 17 13 13 17 17 14 14 32 32 33 33 34 34 35 35 2 2 2 11 11 11 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 10 10 21 21 7 7 9 9 21 21 8 8 14 14 8 8 13 13 8 8 16 16 8 8 15 15 10 10 28 28 10 10 29 29 15 15 30 30 16 16 31 31 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 13 13 13 13 17 17 14 14 17 17 14 14 14 14 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 11 12 3 9 2 9 4 6 5 9 3 6 4 9 4 9 3 4 3 4 9 10 21 9 10 21 9 10 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 14 13 14 13 14 15 16 15 16 15 16 2 3 2 3 4 5 4 5 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 1 19 1 19 1 18 1 18 -0.6887 121.6939 -119.3882 179.4085 -0.1538 179.8814 -0.6115 1.2369 -176.5372 176.4637 -1.132 -0.3975 177.355 160.8943 -21.5772 11.4957 -170.9758 -170.6732 11.34 -10.0777 171.9355 1.1936 125.2109 -113.9599 -113.0859 10.9314 131.7607 114.0366 -121.9461 -1.1168 57.0936 177.945 -61.2869 172.6878 -66.4609 54.3073 -54.9319 65.9195 -173.3124 63.6684 -174.5687 -54.3471 -50.4614 71.3014 -168.477 175.5646 -62.6726 57.549 -1.316 -178.6127 -124.5465 58.1568 113.8153 -63.4815 -88.6137 91.6165 28.6548 -151.115 150.4315 -29.3383 0.9994 -178.5398 178.7773 -0.7619 178.803 1.3693 1.6625 -175.7712 -179.5287 0.6683 0.2403 -179.5627 179.5985 -0.4808 -0.1754 179.7453 -0.1161 -179.9393 179.6867 -0.1365 -0.0113 179.9704 -179.9327 0.0491 179.9013 -0.076 -0.2755 179.7472 -179.838 0.1393 0.1803 -179.8424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10609 LenP2D= 34548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.35D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00494 0.00566 0.00669 0.00769 0.01454 0.01520 0.01639 0.01764 0.01889 0.01914 0.01956 0.01990 0.02016 0.02053 0.02079 0.02114 0.02132 0.02132 0.02134 0.02134 0.02222 0.02736 0.03967 0.04628 0.04916 0.05130 0.05560 0.05611 0.05669 0.05763 0.05916 0.06199 0.08348 0.12425 0.13517 0.15117 0.15775 0.15976 0.15992 0.15997 0.15999 0.16000 0.16001 0.16004 0.16021 0.16044 0.16063 0.16120 0.16936 0.17355 0.18311 0.21998 0.23268 0.24005 0.24551 0.24879 0.24935 0.24979 0.25002 0.25207 0.25410 0.25750 0.26750 0.27959 0.30672 0.30968 0.31317 0.31439 0.33539 0.33675 0.33788 0.33810 0.34084 0.34119 0.34268 0.34534 0.34803 0.34840 0.34888 0.37681 0.41581 0.41763 0.42484 0.44466 0.45163 0.45437 0.45632 0.45994 0.46124 0.46210 0.46319 0.46563 0.47222 0.47597 0.49035 0.49490 0.51258 0.53715 RFO step: Lambda=-1.47004149D-07. 1 2 3 0.00162107 0.00000139 0.00000000 0.00000291 0.00000279 0.00000279 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 A60 A61 A62 A63 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 3.44792 2.89438 2.63378 2.54260 2.61435 2.60252 2.58694 2.60826 1.92067 1.92333 2.60105 1.91917 1.91991 3.02311 2.90361 2.89286 2.86674 2.88274 2.10206 2.67012 2.68178 2.68241 2.68207 2.08475 2.08639 2.08519 2.08545 2.08953 2.08542 2.66881 2.07074 2.66904 2.07306 2.66111 2.06717 2.66112 2.06698 1.87235 1.96790 2.04428 2.11872 2.05595 2.10158 2.08267 2.07315 2.12725 1.82180 1.84335 1.85575 1.99281 1.96847 1.96507 1.76923 1.99613 1.86194 2.05205 1.90526 1.86993 1.91641 2.33405 2.01811 2.12894 2.09041 2.06375 1.90431 1.93849 1.94127 1.89900 1.88763 1.89200 1.93381 1.92205 1.92897 1.89908 1.88970 1.88918 2.10488 1.96905 2.20893 2.02438 2.10639 2.15238 2.11582 2.08367 2.08370 2.11966 2.08719 2.07632 2.21976 2.02288 2.04055 2.07377 2.10787 2.10154 2.06993 2.11064 2.10261 2.08066 2.07915 2.12333 -0.32271 1.78411 -2.40757 -3.00842 0.15902 -3.09745 0.01448 0.00817 -3.13440 3.10228 -0.03078 0.00044 -3.14017 3.02973 -0.12065 0.01400 -3.13638 -3.13401 0.00671 -0.00777 3.13294 0.35256 2.57869 -1.64047 -1.65141 0.57472 2.63875 2.35953 -1.69752 0.36651 0.99557 3.08885 -1.08536 2.98684 -1.20305 0.90591 -1.02242 1.07086 -3.10335 1.02571 3.12765 -1.06903 -0.96072 1.14122 -3.05546 3.03622 -1.14502 0.94148 -0.27649 3.06192 -2.46579 0.87262 1.68394 -1.26084 -1.56834 1.55863 0.50391 -2.65231 2.65537 -0.50085 0.08731 -3.02659 3.07153 -0.04236 2.98526 -0.14715 0.04917 -3.08324 3.11301 -0.03071 -0.01417 3.12529 -3.11146 0.03523 0.01606 -3.12044 0.00301 -3.14078 -3.13645 0.00294 -0.00667 3.14041 3.12986 -0.00625 3.13888 0.00688 -0.00052 -3.13252 -3.13709 -0.00509 -0.00096 3.13105 0.00000 0.00004 0.00006 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00005 0.00003 -0.00004 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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-0.00001 0.00007 -0.00011 3.44796 2.89445 2.63391 2.54262 2.61441 2.60257 2.58696 2.60827 1.92066 1.92331 2.60104 1.91916 1.91990 3.02310 2.90358 2.89302 2.86680 2.88264 2.10207 2.67017 2.68174 2.68243 2.68208 2.08475 2.08638 2.08517 2.08547 2.08951 2.08543 2.66882 2.07073 2.66901 2.07305 2.66108 2.06717 2.66112 2.06698 1.87233 1.96795 2.04431 2.11865 2.05597 2.10163 2.08268 2.07315 2.12725 1.82196 1.84332 1.85536 1.99318 1.96837 1.96501 1.76924 1.99643 1.86200 2.05199 1.90514 1.86975 1.91641 2.33397 2.01812 2.12887 2.09044 2.06379 1.90431 1.93854 1.94140 1.89881 1.88757 1.89207 1.93390 1.92217 1.92895 1.89905 1.88961 1.88911 2.10486 1.96911 2.20890 2.02448 2.10640 2.15227 2.11581 2.08362 2.08375 2.11963 2.08715 2.07640 2.21969 2.02290 2.04059 2.07370 2.10791 2.10157 2.06990 2.11068 2.10259 2.08064 2.07909 2.12342 -0.32194 1.78537 -2.40658 -3.00888 0.15812 -3.09771 0.01472 0.00809 -3.13456 3.10250 -0.03082 0.00042 -3.14010 3.02960 -0.12051 0.01387 -3.13624 -3.13430 0.00634 -0.00744 3.13320 0.35217 2.57842 -1.64075 -1.65205 0.57420 2.63821 2.35872 -1.69821 0.36580 0.99455 3.08763 -1.08638 2.98619 -1.20391 0.90526 -1.02293 1.07015 -3.10386 1.02574 3.12777 -1.06893 -0.96060 1.14144 -3.05527 3.03596 -1.14519 0.94129 -0.27657 3.06240 -2.46623 0.87274 1.68389 -1.26033 -1.57086 1.55671 0.50161 -2.65400 2.65272 -0.50289 0.08793 -3.02643 3.07170 -0.04266 2.98486 -0.14784 0.04935 -3.08334 3.11332 -0.03045 -0.01445 3.12496 -3.11167 0.03489 0.01642 -3.12021 0.00307 -3.14071 -3.13634 0.00306 -0.00689 3.14029 3.12977 -0.00624 3.13878 0.00697 -0.00063 -3.13244 -3.13692 -0.00509 -0.00088 3.13094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000016 0.008029 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.704318e-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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 16 16 18 18 19 19 20 7 13 13 17 14 17 14 32 33 17 34 35 8 11 12 9 10 21 13 14 15 16 22 23 24 25 26 27 18 28 19 29 20 30 20 31 1.8246 1.5316 1.3937 1.3455 1.3835 1.3772 1.3689 1.3802 1.0164 1.0178 1.3764 1.0156 1.016 1.5998 1.5365 1.5308 1.517 1.5255 1.1124 1.413 1.4191 1.4195 1.4193 1.1032 1.1041 1.1034 1.1036 1.1057 1.1036 1.4123 1.0958 1.4124 1.097 1.4082 1.0939 1.4082 1.0938 -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 A60 A61 A62 A63 7 13 14 14 14 32 17 17 34 2 2 2 8 8 11 7 7 7 9 9 10 8 8 13 8 8 15 7 7 7 22 22 23 7 7 7 25 25 26 2 2 3 4 4 5 10 10 18 10 10 19 3 3 4 15 15 20 16 16 20 1 1 18 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 13 17 17 32 33 33 34 35 35 8 11 12 11 12 12 9 10 21 10 21 21 13 14 14 15 16 16 22 23 24 23 24 24 25 26 27 26 27 27 3 9 9 5 9 9 18 28 28 19 29 29 4 6 6 20 30 30 20 31 31 18 19 19 107.2776 112.7526 117.1285 121.3937 117.7971 120.4116 119.3285 118.783 121.8824 104.3817 105.616 106.3268 114.1797 112.7848 112.5903 101.3693 114.3699 106.6812 117.5739 109.1632 107.1392 109.8023 133.7313 115.6294 121.9795 119.7714 118.2439 109.1091 111.0674 111.2264 108.8048 108.1534 108.4037 110.7994 110.1254 110.5219 108.8094 108.2719 108.2419 120.6005 112.8182 126.5624 115.9886 120.6873 123.3221 121.2274 119.3853 119.3872 121.4477 119.5872 118.9645 127.1831 115.9022 116.9146 118.8183 120.7722 120.4094 118.5982 120.9306 120.4704 119.2132 119.1268 121.6577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 17 17 13 13 17 17 14 14 32 32 33 33 34 34 35 35 2 2 2 11 11 11 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 10 10 21 21 7 7 9 9 21 21 8 8 14 14 8 8 13 13 8 8 16 16 8 8 15 15 10 10 28 28 10 10 29 29 15 15 30 30 16 16 31 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 13 13 13 13 17 17 14 14 17 17 14 14 14 14 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 11 12 3 9 2 9 4 6 5 9 3 6 4 9 4 9 3 4 3 4 9 10 21 9 10 21 9 10 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 14 13 14 13 14 15 16 15 16 15 16 2 3 2 3 4 5 4 5 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 1 19 1 19 1 18 1 -18.4902 102.2221 -137.9433 -172.3695 9.1112 -177.4711 0.8296 0.4682 -179.5879 177.7475 -1.7635 0.025 -179.9185 173.5906 -6.9126 0.8019 -179.7014 -179.5655 0.3844 -0.4454 179.5045 20.2001 147.7482 -93.9919 -94.6188 32.9293 151.1892 135.1914 -97.2606 20.9994 57.0418 176.9783 -62.1868 171.1335 -68.93 51.905 -58.5805 61.3559 -177.8091 58.7686 179.2012 -61.2511 -55.0453 65.3873 -175.065 173.9627 -65.6047 53.943 -15.8415 175.4352 -141.2794 49.9972 96.4826 -72.2407 -89.8592 89.303 28.8719 -151.966 152.1414 -28.6965 5.0025 -173.4107 175.9859 -2.4273 171.0428 -8.4312 2.8173 -176.6566 178.3624 -1.7595 -0.812 179.066 -178.2733 2.0187 0.9199 -178.788 0.1725 -179.9534 -179.7055 0.1686 -0.382 179.932 179.3277 -0.3583 179.8446 0.3944 -0.0299 -179.4802 -179.7422 -0.2915 -0.0548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.62899999999985 AuxInfo=1/0/N:11,12,15,16,18,19,10,20,9,8,14,13,17,7,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,19.2/rA:35ClON2N2NNCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s8;s7;s7;s2s3s9;s4s5s9;s10;s10;s3s4s6;s15;s16;s1s18s19;s8;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.838784 0.000000 8.803785 2.356425 0.000000 8.158420 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22405 0.97429 1.01004 1.08674 0.92405 1.78689 1.80010 1.80205 0.22803 0.22751 0.22724 0.72805 0.89013 0.91627 0.60062 0.90215 0.93410 1.13238 0.85923 0.95179 0.91303 1.08425 1.09837 1.24268 0.27024 0.26094 0.40644 1.15969 0.83040 0.87802 0.74529 1.00254 0.94283 0.99954 0.16153 0.04649 0.30975 1.15966 0.83047 0.87400 0.73469 0.91454 1.09071 0.94452 0.04195 0.31457 0.22313 1.15910 0.83124 0.82430 0.75304 1.00741 1.00749 1.13203 0.22180 0.23135 0.44584 1.15907 0.83133 0.82475 0.72374 1.00404 1.02096 1.13160 0.25570 0.20997 0.41653 1.17458 0.81374 0.75468 0.47661 0.71803 0.89664 0.86436 0.00348 0.00652 -0.00609 1.17423 0.81384 0.71620 0.69717 0.88392 0.86351 0.91564 0.04398 0.04772 0.22909 1.17411 0.81403 0.73096 0.38238 0.88573 0.89576 0.90072 0.03135 0.01245 0.19322 1.17435 0.81386 0.75355 0.39963 0.90855 0.83180 0.86436 -0.15523 0.03320 -0.12997 1.17419 0.81419 0.72522 0.70629 0.91220 0.93514 0.89099 0.17762 0.23266 0.17061 1.17421 0.81423 0.72843 0.68784 0.92833 0.89601 0.90911 0.22124 0.17886 0.20670 1.17440 0.81394 0.78221 0.26934 0.89705 0.80733 0.83642 0.06667 0.06036 0.19464 1.17442 0.81394 0.77096 0.31121 0.84589 0.90059 0.79762 0.01053 0.18045 0.08866 1.17435 0.81395 0.75175 0.55178 0.93925 0.82809 0.86479 0.12652 0.15498 0.17037 1.17435 0.81399 0.75127 0.54448 0.92017 0.83540 0.87655 0.05564 0.23532 0.23142 1.17449 0.81435 0.78150 0.26561 0.84240 0.85434 0.80815 0.08116 0.22908 0.20039 1.17435 0.81404 0.75142 0.52166 0.90988 0.84680 0.87659 -0.04835 0.21012 0.17185 1.17435 0.81404 0.75087 0.52233 0.94469 0.82811 0.86024 0.13454 0.10636 0.07419 1.17438 0.81396 0.75321 0.62755 0.82239 0.86728 0.90819 -0.04134 0.15049 0.09947 0.50808 0.24857 0.51035 0.24739 0.51142 0.26317 0.51217 0.23586 0.51194 0.24736 0.51264 0.27449 0.50945 0.24630 0.51377 0.20968 0.51885 0.23214 0.51370 0.22729 0.51424 0.23020 0.49912 0.18054 0.49387 0.18935 0.49522 0.18511 0.49366 0.18008 1.3563 -0.2659 2.0191 2.4468 -126.1877 -115.9039 -121.8122 11.3039 4.0457 4.3825 -4.8864 5.3974 -0.5109 11.3039 4.0457 4.3825 -231.1899 -1.0567 -7.5759 -39.5835 -31.7100 -0.9296 -17.9419 -0.9220 10.3026 -7.9678 -5802.7212 -1901.0932 -711.8601 472.8575 215.5546 117.8843 -55.2968 -2.7755 -6.8405 -1329.8008 -1141.2681 -424.5737 87.3236 -7.3342 21.6552 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 0 275.62899999999985 AuxInfo=1/0/N:11,12,15,16,18,19,10,20,9,8,14,13,17,7,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,19.2/rA:35ClON2N2NNCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s8;s7;s7;s2s3s9;s4s5s9;s10;s10;s3s4s6;s15;s16;s1s18s19;s8;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.267620 0.000000 9.308020 2.379500 0.000000 8.527269 4.125117 2.465185 0.000000 6.632840 4.797473 4.213540 2.338288 0.000000 10.625834 4.713993 2.339255 2.339742 4.677645 0.000000 6.967992 1.531641 3.640967 4.744302 4.661175 5.877880 0.000000 6.176568 2.474337 3.703226 3.901567 3.230774 5.581444 1.599760 0.000000 7.034205 2.338031 2.464102 2.430127 2.463949 4.102279 2.411924 1.517011 0.000000 4.651614 3.798600 4.950558 4.698887 3.378215 6.631142 2.626836 1.525481 2.602084 0.000000 6.543473 2.444148 4.345939 5.468983 5.377851 6.506600 1.536526 2.633210 3.302137 2.966047 0.000000 7.580330 2.451046 4.720391 5.956230 5.770784 6.991678 1.530834 2.607587 3.659324 3.518893 2.551761 0.000000 8.180776 1.393734 1.345487 2.735305 3.696288 3.524271 2.357210 2.397939 1.412965 3.701447 3.218796 3.532384 0.000000 7.297208 3.627397 2.835731 1.377195 1.380233 3.589091 3.825296 2.700315 1.419138 3.371047 4.600873 5.030764 2.396896 0.000000 4.109174 4.446425 5.206752 4.682865 3.363759 6.622232 3.491800 2.575970 3.049511 1.419470 3.320808 4.653581 4.134692 3.483246 0.000000 4.106823 4.823747 6.213447 5.938485 4.344933 7.929030 3.457093 2.547862 3.853517 1.419290 3.814412 3.813694 4.922322 4.572128 2.436399 0.000000 9.378853 3.582318 1.383452 1.368948 3.582850 1.376416 4.598866 4.208900 2.725939 5.268408 5.297302 5.760867 2.272463 2.343084 5.343991 6.558465 0.000000 2.796436 5.798745 6.590237 5.895960 4.323569 7.887841 4.726126 3.875035 4.444134 2.467391 4.339780 5.732826 5.543355 4.725097 1.412275 2.823666 6.654979 0.000000 2.795231 6.096213 7.419569 6.946023 5.133565 9.024039 4.701047 3.857980 5.036735 2.470004 4.731897 5.068745 6.159719 5.585866 2.828330 1.412395 7.674581 2.459196 0.000000 1.824562 6.483907 7.557232 6.906618 5.105239 8.984210 5.201272 4.352068 5.250845 2.827053 4.930432 5.883551 6.394544 5.627344 2.427932 2.425279 7.693725 1.408200 1.408207 0.000000 6.585331 2.973945 4.182550 4.292150 3.479184 5.981902 2.195037 1.112364 2.155582 2.136486 3.494582 2.574691 2.959782 3.113847 3.410138 2.625592 4.642720 4.575456 4.021310 4.794724 0.000000 7.472673 2.631634 4.622316 6.140036 6.336477 6.837559 2.165135 3.569347 4.106399 4.053545 1.103202 2.779757 3.673950 5.429998 4.399188 4.817528 5.743906 5.365575 5.716584 5.934355 4.324985 0.000000 5.737865 3.431470 5.354404 6.212406 5.737359 7.467322 2.190775 2.968398 3.956038 2.793466 1.104068 2.832094 4.155856 5.190755 3.144500 3.304870 6.211372 3.873094 4.005743 4.231485 3.734932 1.794788 0.000000 6.413615 2.707892 4.031289 4.950967 4.971866 5.979883 2.192299 2.837313 3.085754 3.026157 1.103434 3.511697 3.057592 4.186913 2.926395 4.132915 4.821498 3.966214 4.932695 4.840357 3.880814 1.786941 1.790467 0.000000 8.182837 2.681464 4.662111 5.825769 5.695665 6.822266 2.181997 2.821204 3.713246 3.947866 3.507504 1.103571 3.576887 4.966128 5.198337 4.187381 5.634134 6.336898 5.530574 6.453387 2.391162 3.762062 3.861516 4.350323 0.000000 6.915354 3.431404 5.656407 6.621865 6.065848 7.884901 2.175069 2.895323 4.230360 3.351040 2.851564 1.105732 4.390557 5.543802 4.547362 3.250012 6.597914 5.415095 4.372305 5.320248 2.782397 3.207490 2.687549 3.858423 1.796492 0.000000 8.349803 2.698470 5.043376 6.630790 6.702940 7.369528 2.178476 3.566317 4.437564 4.462710 2.764871 1.103558 4.009044 5.839765 5.463616 4.787971 6.237435 6.518403 5.958106 6.709580 3.642239 2.536344 3.123020 3.779408 1.788679 1.790092 0.000000 4.967589 4.169715 4.540453 4.002319 3.123479 5.796363 3.564356 2.786003 2.717751 2.177633 3.314149 4.945526 3.653899 3.005638 1.095786 3.431148 4.594516 2.171189 3.924089 3.420582 3.766867 4.308951 3.443671 2.608034 5.477504 5.064321 5.661140 0.000000 4.962883 4.864881 6.414290 6.308581 4.819878 8.216739 3.509306 2.743778 4.159228 2.180677 4.160041 3.439596 5.108799 4.967466 3.433655 1.097018 6.848153 3.920597 2.167713 3.416947 2.402160 5.049378 3.707307 4.692792 3.624426 2.767906 4.445561 4.342183 0.000000 2.925322 6.481630 7.048465 6.237701 4.787572 8.145488 5.541748 4.758540 5.097645 3.459892 4.985235 6.656881 6.132791 5.215690 2.184478 3.917533 7.010749 1.093899 3.447282 2.176946 5.539919 5.943937 4.574476 4.423575 7.298482 6.397380 7.378296 2.509700 5.014422 0.000000 2.924364 6.946804 8.378688 7.919934 6.037019 10.014503 5.503568 4.733285 5.992142 3.462681 5.580334 5.624345 7.095745 6.547991 3.922095 2.186182 8.657747 3.447605 1.093799 2.177519 4.718322 6.496727 4.772453 5.896499 6.029025 4.784070 6.487121 5.017832 2.505957 4.346284 0.000000 5.721816 4.980722 4.855257 3.276547 1.016377 5.605816 4.522841 2.977238 2.710801 2.736384 5.178794 5.541248 4.093898 2.097519 2.777396 3.513250 4.428354 3.588522 4.192205 4.205090 3.181812 6.214896 5.347992 4.864117 5.535916 5.654354 6.537566 2.856866 4.050228 4.167885 5.065704 0.000000 7.186692 5.661846 4.739414 2.481461 1.017781 4.707091 5.643857 4.242404 3.360421 4.350393 6.330711 6.761443 4.457992 2.061827 4.189763 5.261402 3.844053 4.996883 5.934781 5.802125 4.447732 7.269775 6.708542 5.848487 6.640128 7.076100 7.680832 3.867907 5.744440 5.311379 6.805515 1.765274 0.000000 10.898881 5.608286 3.267694 2.515980 4.742820 1.015579 6.670372 6.190776 4.682556 7.124389 7.297554 7.814756 4.339585 3.885661 7.023527 8.405387 2.072512 8.210562 9.431817 9.324784 6.559235 7.706640 8.206679 6.711961 7.618000 8.657584 8.264958 6.185670 8.733768 8.398460 10.420755 5.731921 4.551860 0.000000 11.333531 4.808069 2.495199 3.260876 5.585156 1.015974 6.133309 6.084925 4.678702 7.228840 6.715122 7.163769 3.823678 4.404204 7.268244 8.529673 2.067213 8.566672 9.670645 9.664827 6.490644 6.885640 7.742028 6.237354 7.000502 8.131880 7.397193 6.432687 8.771133 8.833787 10.658334 6.474032 5.686547 1.775825 0.000000 0.5800763 0.1730458 0.1457126 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10545 LenP2D= 34293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.19D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1295.25336040944 -1295.34346870543 -0.090108295981 -1295.60347743735 -0.260008731929 -1295.60697963408 -0.003502196721 -1295.63079435984 -0.023814725768 -1295.63262571833 -0.001831358489 -1295.63271760460 -0.000091886272 -1295.63273280483 -0.000015200228 -1295.63273610346 -0.000003298627 -1295.63294345032 -0.000207346860 -1295.63294390313 -0.000000452809 -1295.63294372581 0.000000177315 -1295.63294406784 -0.000000342023 -1295.63294407745 -0.000000009616 -1295.63294407833 -0.000000000875 -1295.63294407834 -0.000000000013 -1295.63294407838 -0.000000000035 -1295.63294407835 0.000000000026 -1295.63294408 18 1.290959308604e+03 -6.351335021652e+03 2.108968690600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.33622091e-01 -1.04621618e-01 7.94359469e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041639774 -0.016956009 -0.010366487 -0.003147244 0.012282025 -0.006772344 -0.003534695 -0.011439793 0.002168345 -0.003076735 0.005128566 -0.003026747 -0.000589564 0.002649751 -0.006877647 0.002419897 0.004344894 0.004853500 -0.006812424 0.006826389 -0.000860350 0.000780333 0.001801947 0.012214952 -0.010886939 0.006722586 -0.009846504 -0.004404642 0.001054420 0.007934865 0.007683845 0.002509826 -0.009196579 -0.003065163 0.009103157 0.004197065 -0.010258820 -0.029495503 0.006571119 -0.013252324 -0.008650770 0.000838557 -0.005321830 -0.001907684 -0.004283228 0.000336345 0.001772429 0.002417225 0.013650498 0.007366690 0.001205494 -0.001909724 -0.003601871 -0.005873056 0.004445083 0.004172522 0.005307299 -0.019480474 0.008043270 0.004808937 0.003267542 0.002086152 -0.006922154 -0.003265730 0.003186115 0.001717486 0.004724861 0.000834874 0.002522964 0.000496497 -0.002888428 -0.000008915 -0.001290694 -0.003939249 0.002996359 0.006689238 0.000822090 0.003055275 0.000571079 0.001348722 -0.003580904 -0.001876038 -0.001190489 -0.000215750 -0.001316917 0.002442629 0.003899733 0.001125572 -0.001795210 -0.001900867 0.003045906 0.000125897 0.001107155 0.009174255 0.004992813 0.003061584 -0.006902020 -0.005988367 0.000452416 0.001878583 -0.008656404 0.003498553 -0.001537331 0.006892014 -0.005097355 0.041639774 0.007729207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1295.64486788988 -1295.64535292603 -0.000485036152 -1295.64535300534 -0.000000079301 -1295.64535478476 -0.000001779421 -1295.64543900388 -0.000084219120 -1295.64543929396 -0.000000290086 -1295.64543938136 -0.000000087396 -1295.64543968194 -0.000000300577 -1295.64543971591 -0.000000033971 -1295.64543971653 -0.000000000620 -1295.64543971657 -0.000000000039 -1295.64543971664 -0.000000000072 -1295.64543972 12 1.290335827953e+03 -6.309812563721e+03 2.088576780886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710154 -18.787624 -14.014654 -14.006107 -13.981914 -13.981310 -9.997629 -9.985527 -9.984359 -9.978527 -9.978197 -9.936300 -9.934727 -9.932910 -9.931835 -9.929646 -9.926562 -9.903585 -9.896376 -9.890947 -9.189161 -7.014907 -7.001222 -7.000845 -0.976554 -0.910007 -0.856976 -0.820924 -0.813312 -0.783702 -0.779990 -0.744038 -0.712980 -0.701673 -0.680563 -0.633966 -0.626135 -0.582606 -0.580176 -0.571969 -0.548070 -0.526278 -0.513453 -0.491070 -0.469412 -0.462541 -0.448883 -0.436811 -0.426597 -0.422993 -0.415116 -0.412806 -0.401235 -0.398540 -0.383399 -0.382269 -0.367442 -0.360046 -0.350007 -0.346491 -0.334663 -0.328832 -0.325794 -0.317191 -0.313783 -0.307208 -0.302911 -0.287195 -0.275871 -0.251517 -0.247133 -0.228294 -0.219079 -0.206264 -0.197849 -0.179249 -0.063122 -0.060438 -0.027805 -0.024789 -0.018462 0.048528 0.062820 0.067136 0.076300 0.079691 0.087240 0.092449 0.103666 0.109315 0.114967 0.117658 0.125145 0.126728 0.134521 0.139320 0.140631 0.154954 0.160631 0.165801 0.174378 0.179212 0.189726 0.195972 0.199567 0.202130 0.211342 0.211999 0.229870 0.235990 0.244463 0.256796 0.260558 0.264326 0.271357 0.278056 0.286258 0.293832 0.300508 0.305858 0.313412 0.318003 0.327736 0.333660 0.336403 0.342267 0.344129 0.349992 0.360487 0.365531 0.369017 0.376380 0.388210 0.392941 0.396521 0.401014 0.406291 0.412076 0.416647 0.426955 0.427498 0.443302 0.453540 0.462332 0.472152 0.478234 0.499043 0.508134 0.512063 0.522504 0.529077 0.548105 0.551016 0.563098 0.570215 0.579680 0.600176 0.606791 0.608654 0.616814 0.624361 0.630769 0.658174 0.671617 0.682991 0.691548 0.692606 0.724982 0.736431 0.753715 0.764956 0.779113 0.799527 0.802049 0.834012 0.841844 0.857309 0.862749 0.880361 0.903321 0.905141 0.916885 0.930776 0.939410 0.962380 0.966461 0.973221 0.998793 1.019674 1.024325 1.034728 1.051827 1.065137 1.093521 1.104860 1.116416 1.125119 1.135984 1.152303 1.169557 1.180628 1.196977 1.213107 1.234327 1.288003 1.305197 1.332529 1.383123 1.400278 1.462210 1.471488 1.515006 1.582444 1.833110 5.868212 5.899384 5.903901 8.798270 22.286038 22.406719 22.471912 22.498807 22.536552 22.555091 22.582009 22.613635 22.647626 22.649948 22.689822 22.699406 22.760394 22.765490 31.461762 31.482266 31.565428 31.578242 41.579763 217.699856 137.016895 29.115645 22.045753 22.045918 22.045585 22.046031 15.958692 15.956327 15.954193 15.960999 15.956552 15.954931 15.955981 15.954608 15.954565 15.954465 15.953995 15.951847 15.955354 15.955201 21.398099 20.479103 20.497514 20.497591 2.377181 1.877118 1.919931 1.822442 1.987666 2.069731 2.126241 1.879526 1.633307 1.614044 1.993555 1.353639 1.742138 1.624217 1.809221 1.576975 1.575903 1.459227 1.489800 1.509477 1.423685 1.454883 1.334979 1.575597 1.486581 1.533370 1.430730 1.552600 1.156046 1.221641 1.461152 1.487993 1.217556 1.228737 1.405478 1.375727 1.467546 1.351754 1.351362 1.481041 1.411686 1.416612 1.934405 1.924958 2.378026 1.142860 1.906516 1.740897 1.953570 1.821143 1.886763 1.644843 1.385975 1.577095 2.033768 2.228115 2.230219 2.213342 1.459730 1.706763 1.350013 1.418736 1.332168 1.542161 1.113987 1.471755 1.369297 1.324791 1.292505 1.262297 1.271876 1.309055 1.521983 1.807604 1.435521 1.183131 1.127941 1.715103 1.286525 1.396360 1.437974 1.432137 1.365885 1.498519 1.808212 1.665932 1.456268 1.697803 1.543391 1.393973 1.697392 1.436650 1.442431 1.639522 1.640678 1.666397 1.662131 1.293291 1.575351 1.680121 1.629260 1.616026 2.008791 1.782237 1.986026 1.998173 2.084019 2.065893 2.200271 2.217569 2.267981 1.846430 2.115576 2.088500 2.078994 2.196473 2.123507 2.323054 2.231253 2.225159 2.637190 2.053492 2.065866 2.093554 2.491221 2.039061 2.016220 2.048356 2.303379 2.339431 2.514752 3.228058 2.674269 2.093039 2.504999 2.139637 2.426216 2.838435 2.447344 2.257284 2.532578 2.387915 2.506849 2.291120 2.446167 2.424983 2.381892 2.648850 2.793027 2.723873 2.755714 2.376162 2.669116 2.655914 2.720464 2.821521 2.783411 2.789959 2.908150 3.142770 2.709471 2.886705 2.890549 3.048207 2.960513 2.899106 2.939101 3.178777 2.716840 2.857580 2.992675 2.814236 2.843613 2.690409 2.834245 2.767973 2.923476 2.747042 2.646809 2.796788 3.068875 3.096849 3.229722 3.379580 3.224453 3.612668 3.140242 3.967457 3.603404 5.412500 16.519138 16.515183 16.579915 34.859673 57.407606 57.401600 57.404136 57.413172 57.409570 57.408264 57.405233 57.397440 57.378474 57.401829 57.400819 57.403392 57.388263 57.381800 80.070779 80.072394 80.070306 80.071325 105.840641 561.917817 1.290335827953D+03 PT6205.300S 2018-04-13T02:00:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.006114 -0.219350 -0.076085 -0.128230 -0.613611 -0.577682 0.297466 -0.385322 -0.020711 0.505892 -0.739107 -0.744964 0.097629 0.105743 -0.375831 -0.438604 -0.051458 -0.228357 -0.209726 -0.175578 0.243352 0.242262 0.225406 0.251970 0.240700 0.212868 0.244244 0.276556 0.249009 0.259011 0.255564 0.320345 0.316779 0.319675 0.326259 0.00000 -13.98131 -9.99763 -9.98553 -9.98436 -9.97853 -9.97820 -9.93630 -9.93473 -9.93291 -9.93184 -9.92965 -9.92656 -9.90358 -9.89638 -9.89095 -9.18916 -7.01491 -7.00122 -7.00085 -0.97655 -0.91001 -0.85698 -0.82092 -0.81331 -0.78370 -0.77999 -0.74404 -0.71298 -0.70167 -0.68056 -0.63397 -0.62614 -0.58261 -0.58018 -0.57197 -0.54807 -0.52628 -0.51345 -0.49107 -0.46941 -0.46254 -0.44888 -0.43681 -0.42660 -0.42299 -0.41512 -0.41281 -0.40123 -0.39854 -0.38340 -0.38227 -0.36744 -0.36005 -0.35001 -0.34649 -0.33466 -0.32883 -0.32579 -0.31719 -0.31378 -0.30721 -0.30291 -0.28719 -0.27587 -0.25152 -0.24713 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97459 1.01039 1.08807 0.92744 1.78421 1.80087 1.80244 0.22874 0.22780 0.22751 0.68745 0.89572 0.91745 0.60877 0.94078 0.96203 1.13244 0.85920 0.95382 0.92517 1.03703 1.07419 1.28862 0.24592 0.27640 0.45145 1.15965 0.83042 0.87750 0.73558 1.02793 0.96317 0.96880 0.15511 0.03369 0.31009 1.15962 0.83049 0.87290 0.72606 0.91201 1.10364 0.94991 -0.00877 0.30279 0.27651 1.15905 0.83132 0.81793 0.74919 1.00167 0.98892 1.16463 0.21620 0.22512 0.48374 1.15906 0.83135 0.82194 0.72410 0.98621 1.00181 1.16842 0.22746 0.18772 0.48361 1.17462 0.81378 0.75157 0.49518 0.66873 0.89110 0.89471 0.00707 0.01022 -0.00349 1.17428 0.81387 0.71684 0.68882 0.86940 0.85594 0.91656 0.03763 0.05466 0.19916 1.17412 0.81406 0.72997 0.39360 0.88317 0.89117 0.89877 0.02067 -0.01654 0.23189 1.17439 0.81393 0.75202 0.42123 0.90004 0.82251 0.86262 -0.14199 0.05631 -0.15326 1.17422 0.81424 0.72539 0.70214 0.91761 0.93426 0.87012 0.18913 0.23306 0.14727 1.17423 0.81426 0.72662 0.70414 0.92561 0.88821 0.90784 0.21158 0.17277 0.21525 1.17442 0.81394 0.77909 0.29985 0.91669 0.80078 0.81381 0.06561 0.06609 0.18252 1.17442 0.81393 0.77121 0.31167 0.85183 0.90578 0.78560 -0.02633 0.16132 0.13587 1.17438 0.81397 0.75129 0.56861 0.92854 0.82390 0.86352 0.10643 0.18787 0.18076 1.17438 0.81402 0.75109 0.56349 0.91124 0.82387 0.87878 0.05476 0.23730 0.21882 1.17445 0.81432 0.78186 0.24914 0.85530 0.87088 0.79753 0.06836 0.25097 0.19138 1.17438 0.81407 0.75206 0.53484 0.90445 0.83786 0.87612 -0.03462 0.20976 0.15986 1.17438 0.81407 0.75186 0.53459 0.93491 0.81869 0.86399 0.10824 0.12685 0.08388 1.17451 0.81398 0.74955 0.66472 0.76982 0.85662 0.90389 -0.03587 0.15143 0.07782 0.51167 0.25656 0.50869 0.25190 0.50782 0.27005 0.51072 0.25384 0.50938 0.25579 0.50879 0.27522 0.50856 0.25263 0.51252 0.21357 0.51498 0.24300 0.51132 0.22980 0.51146 0.23277 0.49082 0.17219 0.48833 0.18745 0.48989 0.18567 0.48876 0.17969 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 Cl O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.052123 -0.244252 -0.061941 -0.125172 -0.637768 -0.591687 0.296505 -0.327149 -0.020872 0.492203 -0.707447 -0.740504 0.087191 0.114712 -0.399264 -0.427751 -0.054168 -0.228753 -0.211460 -0.126466 0.231771 0.239412 0.222130 0.235436 0.234831 0.215988 0.238806 0.273911 0.242019 0.258885 0.255779 0.336990 0.324220 0.324435 0.331551 0.00000 4.50917974e-01 -3.45453701e-01 5.63897695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1461 -0.8781 1.4333 2.0344 -131.8145 -116.4952 -119.8314 12.8513 4.8465 4.0517 -9.1008 6.2185 2.8823 12.8513 4.8465 4.0517 -252.6845 -24.6014 -27.2208 -36.6443 -42.4869 -16.3523 -22.5702 -1.0593 -1.1450 -2.2994 -6542.8694 -1839.7583 -592.9665 432.3136 110.7017 77.9895 -51.5436 -108.9391 3.3288 -1437.3830 -1207.4544 -406.8518 95.8041 -36.5403 4.5540 0 -1295.6454397 9.608E-9 2.536E-5 -6.7662119,4.6232839,2.142928,9.5546004,3.6032442,3.0123195 C01 [X(C14H15Cl1N4O1)] 0.450918 -0.3454537 0.5638977 @ 0.000000183 -0.000000377 0.000003894 -0.000033393 0.000097919 -0.000024272 0.000002565 0.000011838 0.000001606 -0.000013036 0.000008709 -0.000012194 0.000028619 -0.000006921 -0.000005165 -0.000012450 0.000001208 0.000005709 0.000083839 -0.000109264 -0.000039779 0.000035155 0.000053823 0.000014508 0.000009425 -0.000079017 -0.000071775 -0.000021565 0.000037386 0.000009770 -0.000029940 -0.000001188 0.000009054 -0.000012332 0.000014541 0.000027939 -0.000013002 -0.000022553 0.000034707 -0.000009343 0.000038916 0.000046897 -0.000000978 -0.000031092 0.000007030 0.000029487 -0.000013894 0.000016849 -0.000009095 -0.000038533 -0.000014335 0.000000737 -0.000003733 0.000005180 -0.000023251 0.000015258 0.000003251 -0.000010198 -0.000000009 -0.000012853 0.000006622 -0.000029106 0.000007246 0.000005540 0.000001438 -0.000001814 -0.000004606 0.000027228 -0.000003013 0.000005049 0.000015454 -0.000004140 -0.000003586 0.000007119 0.000011373 -0.000005711 0.000007171 0.000006725 -0.000001443 0.000003259 0.000003710 -0.000008277 -0.000009540 0.000011830 -0.000008395 -0.000002653 -0.000000137 0.000002115 0.000000795 -0.000005856 0.000005519 -0.000000914 0.000000731 0.000005296 0.000006369 -0.000010923 -0.000000984 0.000002363 -0.000008606 0.000000213 -0.000002656 -0.000007825 0.000001219 0.000000656 -0.000005324 275.62899999999985 AuxInfo=1/0/N:11,12,15,16,18,19,10,20,9,8,14,13,17,7,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,19.2/rA:35ClON2N2NNCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s8;s7;s7;s2s3s9;s4s5s9;s10;s10;s3s4s6;s15;s16;s1s18s19;s8;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000289869 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H15ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.62899999999985 0 1 AuxInfo=1/0/N:11,12,15,16,18,19,10,20,9,8,14,13,17,7,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,19.2/rA:35ClON2N2NNCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s8;s7;s7;s2s3s9;s4s5s9;s10;s10;s3s4s6;s15;s16;s1s18s19;s8;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18068.inp" -scrdir="/scratch/" chk=000289869-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 000289869 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000166 0.000029 0.036760 0.013983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.708129e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.2545209675 238 552 238 76 76 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 35 35 35 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 0 275.62899999999985 AuxInfo=1/0/N:11,12,15,16,18,19,10,20,9,8,14,13,17,7,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,19.2/rA:35ClON2N2NNCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s8;s7;s7;s2s3s9;s4s5s9;s10;s10;s3s4s6;s15;s16;s1s18s19;s8;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.267620 0.000000 9.308019 2.379500 0.000000 8.527269 4.125116 2.465184 0.000000 6.632840 4.797473 4.213540 2.338287 0.000000 10.625835 4.713993 2.339255 2.339742 4.677645 0.000000 6.967993 1.531640 3.640967 4.744302 4.661176 5.877880 0.000000 6.176568 2.474337 3.703226 3.901567 3.230775 5.581444 1.599760 0.000000 7.034204 2.338031 2.464102 2.430127 2.463949 4.102280 2.411924 1.517011 0.000000 4.651614 3.798600 4.950558 4.698888 3.378216 6.631143 2.626837 1.525481 2.602084 0.000000 6.543474 2.444148 4.345939 5.468983 5.377851 6.506601 1.536527 2.633210 3.302137 2.966047 0.000000 7.580330 2.451047 4.720392 5.956230 5.770785 6.991679 1.530834 2.607587 3.659325 3.518893 2.551761 0.000000 8.180777 1.393734 1.345486 2.735305 3.696288 3.524271 2.357209 2.397939 1.412966 3.701448 3.218796 3.532384 0.000000 7.297208 3.627397 2.835731 1.377195 1.380232 3.589092 3.825296 2.700315 1.419138 3.371048 4.600874 5.030764 2.396897 0.000000 4.109174 4.446425 5.206751 4.682866 3.363759 6.622233 3.491801 2.575970 3.049510 1.419470 3.320808 4.653580 4.134693 3.483245 0.000000 4.106824 4.823747 6.213447 5.938485 4.344933 7.929030 3.457093 2.547861 3.853516 1.419290 3.814413 3.813694 4.922322 4.572127 2.436399 0.000000 9.378852 3.582317 1.383451 1.368948 3.582850 1.376417 4.598865 4.208899 2.725939 5.268408 5.297301 5.760867 2.272463 2.343084 5.343990 6.558465 0.000000 2.796436 5.798745 6.590237 5.895960 4.323569 7.887842 4.726127 3.875035 4.444134 2.467391 4.339780 5.732826 5.543355 4.725096 1.412275 2.823667 6.654979 0.000000 2.795231 6.096213 7.419569 6.946023 5.133565 9.024040 4.701048 3.857980 5.036735 2.470004 4.731898 5.068745 6.159719 5.585866 2.828330 1.412396 7.674581 2.459196 0.000000 1.824563 6.483906 7.557231 6.906618 5.105239 8.984210 5.201272 4.352067 5.250844 2.827052 4.930432 5.883550 6.394544 5.627343 2.427931 2.425279 7.693725 1.408200 1.408206 0.000000 6.585332 2.973945 4.182550 4.292149 3.479184 5.981901 2.195037 1.112364 2.155582 2.136487 3.494582 2.574692 2.959782 3.113847 3.410138 2.625592 4.642720 4.575457 4.021310 4.794724 0.000000 7.472673 2.631634 4.622316 6.140036 6.336477 6.837560 2.165135 3.569346 4.106398 4.053545 1.103202 2.779757 3.673950 5.429998 4.399188 4.817528 5.743905 5.365575 5.716584 5.934354 4.324985 0.000000 5.737865 3.431471 5.354404 6.212406 5.737358 7.467323 2.190775 2.968397 3.956038 2.793465 1.104069 2.832094 4.155856 5.190755 3.144500 3.304869 6.211372 3.873094 4.005743 4.231484 3.734932 1.794788 0.000000 6.413615 2.707892 4.031289 4.950967 4.971867 5.979884 2.192300 2.837314 3.085754 3.026158 1.103434 3.511697 3.057592 4.186913 2.926395 4.132916 4.821497 3.966215 4.932696 4.840357 3.880815 1.786941 1.790467 0.000000 8.182837 2.681464 4.662111 5.825768 5.695665 6.822266 2.181996 2.821204 3.713246 3.947866 3.507504 1.103571 3.576887 4.966128 5.198337 4.187381 5.634134 6.336898 5.530574 6.453386 2.391162 3.762061 3.861516 4.350323 0.000000 6.915355 3.431404 5.656407 6.621864 6.065848 7.884902 2.175069 2.895322 4.230360 3.351040 2.851564 1.105732 4.390557 5.543802 4.547361 3.250011 6.597914 5.415096 4.372306 5.320247 2.782397 3.207490 2.687549 3.858424 1.796492 0.000000 8.349803 2.698470 5.043376 6.630789 6.702940 7.369528 2.178476 3.566317 4.437564 4.462710 2.764871 1.103558 4.009044 5.839765 5.463615 4.787971 6.237434 6.518404 5.958106 6.709579 3.642239 2.536344 3.123020 3.779408 1.788678 1.790092 0.000000 4.967590 4.169714 4.540452 4.002319 3.123479 5.796363 3.564356 2.786003 2.717750 2.177633 3.314148 4.945526 3.653899 3.005638 1.095787 3.431147 4.594515 2.171190 3.924089 3.420582 3.766867 4.308951 3.443670 2.608034 5.477503 5.064321 5.661140 0.000000 4.962883 4.864881 6.414290 6.308581 4.819878 8.216740 3.509306 2.743777 4.159228 2.180677 4.160041 3.439595 5.108800 4.967466 3.433655 1.097018 6.848153 3.920597 2.167713 3.416947 2.402160 5.049378 3.707306 4.692793 3.624427 2.767906 4.445560 4.342183 0.000000 2.925322 6.481629 7.048464 6.237701 4.787572 8.145488 5.541748 4.758540 5.097644 3.459892 4.985235 6.656881 6.132791 5.215690 2.184478 3.917533 7.010748 1.093898 3.447282 2.176946 5.539919 5.943937 4.574475 4.423575 7.298482 6.397380 7.378296 2.509700 5.014422 0.000000 2.924364 6.946804 8.378689 7.919934 6.037020 10.014504 5.503569 4.733285 5.992142 3.462681 5.580335 5.624345 7.095746 6.547991 3.922095 2.186182 8.657747 3.447605 1.093799 2.177519 4.718323 6.496727 4.772452 5.896500 6.029026 4.784070 6.487121 5.017832 2.505958 4.346283 0.000000 5.721816 4.980722 4.855256 3.276546 1.016377 5.605816 4.522841 2.977238 2.710800 2.736384 5.178794 5.541248 4.093899 2.097518 2.777396 3.513250 4.428353 3.588522 4.192205 4.205090 3.181812 6.214895 5.347991 4.864117 5.535916 5.654354 6.537565 2.856865 4.050228 4.167884 5.065704 0.000000 7.186692 5.661846 4.739413 2.481461 1.017781 4.707091 5.643857 4.242404 3.360421 4.350393 6.330711 6.761443 4.457992 2.061827 4.189763 5.261402 3.844053 4.996882 5.934781 5.802124 4.447732 7.269775 6.708542 5.848487 6.640128 7.076099 7.680832 3.867907 5.744440 5.311378 6.805515 1.765274 0.000000 10.898880 5.608285 3.267693 2.515980 4.742820 1.015578 6.670371 6.190776 4.682556 7.124389 7.297554 7.814756 4.339585 3.885662 7.023527 8.405387 2.072512 8.210562 9.431816 9.324783 6.559235 7.706640 8.206679 6.711960 7.618000 8.657584 8.264958 6.185669 8.733768 8.398459 10.420755 5.731921 4.551860 0.000000 11.333531 4.808068 2.495199 3.260876 5.585155 1.015974 6.133309 6.084925 4.678702 7.228841 6.715121 7.163770 3.823677 4.404205 7.268244 8.529673 2.067213 8.566672 9.670646 9.664827 6.490644 6.885640 7.742028 6.237354 7.000501 8.131879 7.397193 6.432687 8.771133 8.833787 10.658334 6.474031 5.686548 1.775824 0.000000 C14H15ClN4O 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 0 275.62899999999985 AuxInfo=1/0/N:11,12,15,16,18,19,10,20,9,8,14,13,17,7,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,19.2/rA:35ClON2N2NNCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s8;s7;s7;s2s3s9;s4s5s9;s10;s10;s3s4s6;s15;s16;s1s18s19;s8;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5800763 0.1730458 0.1457126 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10545 LenP2D= 34293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.19D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1295.28804622345 -1295.37222275659 -0.084176533146 -1295.62152397877 -0.249301222178 -1295.62238918779 -0.000865209020 -1295.64345071269 -0.021061524898 -1295.64520139751 -0.001750684822 -1295.64529924819 -0.000097850678 -1295.64531144650 -0.000012198318 -1295.64531361849 -0.000002171990 -1295.64542474606 -0.000111127564 -1295.64542513688 -0.000000390819 -1295.64542499437 0.000000142507 -1295.64542537782 -0.000000383455 -1295.64542538521 -0.000000007381 -1295.64542538571 -0.000000000502 -1295.64542538579 -0.000000000081 -1295.64542538576 0.000000000027 -1295.64542539 17 1.290335878023e+03 -6.309812590352e+03 2.088576765975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295747. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.90D+02 9.19D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.08D+02 1.95D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.08D-01 1.03D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.13D-04 3.21D-03. 78 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.18D-07 3.08D-05. 15 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.56D-11 5.23D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.80D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 516 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.603 3.824 181.034 14.126 9.058 128.037 475.030 -11.189 344.358 45.555 25.492 242.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3232.800S 2018-04-13T02:13:51.000+02:00 -100.71016 -18.78763 -14.01465 -14.00611 -13.98191 -13.98130 -9.99763 -9.98553 -9.98436 -9.97853 -9.97819 -9.93630 -9.93473 -9.93291 -9.93183 -9.92965 -9.92656 -9.90359 -9.89637 -9.89094 -9.18916 -7.01491 -7.00122 -7.00085 -0.97656 -0.91000 -0.85698 -0.82092 -0.81331 -0.78370 -0.77999 -0.74404 -0.71298 -0.70167 -0.68056 -0.63396 -0.62614 -0.58261 -0.58018 -0.57197 -0.54807 -0.52628 -0.51345 -0.49107 -0.46941 -0.46254 -0.44889 -0.43681 -0.42660 -0.42299 -0.41512 -0.41281 -0.40123 -0.39854 -0.38340 -0.38227 -0.36744 -0.36005 -0.35001 -0.34649 -0.33466 -0.32883 -0.32579 -0.31719 -0.31378 -0.30721 -0.30291 -0.28720 -0.27587 -0.25152 -0.24713 -0.22829 -0.21908 -0.20626 -0.19785 -0.17925 -0.06312 -0.06044 -0.02781 -0.02479 -0.01846 0.04853 0.06282 0.06714 0.07630 0.07969 0.08724 0.09245 0.10367 0.10932 0.11497 0.11766 0.12515 0.12673 0.13452 0.13932 0.14063 0.15496 0.16063 0.16580 0.17438 0.17923 0.18973 0.19598 0.19956 0.20213 0.21134 0.21200 0.22987 0.23599 0.24446 0.25680 0.26056 0.26432 0.27140 0.27805 0.28626 0.29383 0.30052 0.30586 0.31341 0.31801 0.32774 0.33366 0.33640 0.34227 0.34412 0.34999 0.36049 0.36553 0.36902 0.37638 0.38821 0.39294 0.39653 0.40102 0.40628 0.41207 0.41666 0.42696 0.42751 0.44330 0.45354 0.46234 0.47215 0.47823 0.49904 0.50813 0.51206 0.52250 0.52908 0.54809 0.55102 0.56309 0.57021 0.57968 0.60018 0.60679 0.60865 0.61682 0.62436 0.63077 0.65819 0.67161 0.68299 0.69154 0.69260 0.72499 0.73643 0.75372 0.76495 0.77911 0.79952 0.80205 0.83401 0.84184 0.85731 0.86275 0.88035 0.90332 0.90514 0.91689 0.93078 0.93941 0.96237 0.96645 0.97322 0.99879 1.01967 1.02432 1.03473 1.05182 1.06514 1.09352 1.10486 1.11641 1.12512 1.13598 1.15230 1.16955 1.18063 1.19698 1.21310 1.23432 1.28799 1.30520 1.33253 1.38312 1.40028 1.46222 1.47149 1.51504 1.58243 1.83311 5.86821 5.89938 5.90389 8.79826 22.28604 22.40672 22.47191 22.49881 22.53655 22.55509 22.58201 22.61364 22.64763 22.64995 22.68982 22.69940 22.76039 22.76549 31.46176 31.48227 31.56543 31.57825 41.57976 217.69985 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 Cl O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.052127 -0.244235 -0.061923 -0.125193 -0.637769 -0.591686 0.296510 -0.327212 -0.020978 0.492246 -0.707281 -0.740531 0.087203 0.114741 -0.399341 -0.427740 -0.054123 -0.228745 -0.211434 -0.126462 0.231782 0.239373 0.222078 0.235413 0.234832 0.215987 0.238810 0.273937 0.242024 0.258881 0.255771 0.336993 0.324222 0.324433 0.331546 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 Cl O N N N N C C C C C C C C C C C C C C -0.052127 -0.244235 -0.061923 -0.125193 0.023446 0.064293 0.296510 -0.095430 -0.020978 0.492246 -0.010417 -0.050903 0.087203 0.114741 -0.125404 -0.185716 -0.054123 0.030136 0.044337 -0.126462 0.00000 4.74070795e-01 -3.29615353e-01 5.54296569e-01 2.76603271e+02 3.82352012e+00 1.81033798e+02 1.41260311e+01 9.05782030e+00 1.28036546e+02 -10.5759 -0.0022 -0.0020 -0.0013 2.3945 5.4393 33.0492 39.7168 57.5654 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 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 33.0092 39.7017 57.4940 67.8127 108.1045 153.0339 180.6679 191.3864 208.5002 219.8105 230.3275 245.3614 255.0400 278.5329 292.9581 319.5111 323.3206 330.3613 403.6228 411.9690 425.4329 434.0070 440.4443 444.5632 485.7916 506.8523 522.4111 530.1838 559.1476 574.3858 595.6667 623.9038 653.2911 671.1526 684.1609 705.3396 710.9840 752.7687 761.5731 800.1102 819.3439 836.7524 848.8833 861.6152 926.7386 930.3604 950.9896 968.4848 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