Gaussian 09 GINC-KIMIK2022 CBGUSER 000157281 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:13,14,15,10,11,7,8,6,9,12,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,10.3,15.1/rA:35OO1NNCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s1s5;s7;s8;s2s3s4;s10;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s1;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22748.inp" -scrdir="/scratch/" chk=000157281.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000157281 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 15 9 27 12 6 12 24 12 15 32 6 7 8 9 16 17 10 18 19 11 20 21 22 23 13 25 14 26 28 29 30 31 33 34 35 1.4218 0.9717 1.2302 1.4379 1.396 1.015 1.3923 1.4447 1.0152 1.5534 1.567 1.567 1.5535 1.0955 1.0957 1.5041 1.098 1.0982 1.5041 1.0981 1.0984 1.0951 1.0958 1.3379 1.0861 1.3379 1.085 1.0844 1.0843 1.0846 1.0842 1.0925 1.0927 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 12 12 12 15 6 6 6 7 7 8 3 3 3 5 5 16 5 5 5 10 10 18 5 5 5 11 11 20 1 1 1 5 5 22 7 7 13 8 8 14 2 2 3 10 10 28 11 11 30 4 4 4 33 33 34 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 27 12 24 24 15 32 32 7 8 9 8 9 9 5 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 5 22 23 22 23 23 13 25 25 14 26 26 3 4 4 28 29 29 30 31 31 33 34 35 34 35 35 107.8252 123.0213 118.5563 118.268 123.1766 118.6264 118.158 111.4037 111.3931 107.4101 106.3417 110.1619 110.1591 113.8234 106.3384 109.6773 110.7198 110.4584 105.4164 115.8141 109.2255 109.58 107.0744 109.6944 104.8628 115.8238 109.2367 109.2133 107.1721 109.5053 105.3666 111.1082 107.5681 108.2744 111.1529 111.8212 106.7047 123.9568 117.9788 118.0045 123.9384 118.2033 117.8218 124.0816 124.4627 111.4557 120.4285 121.5656 118.0058 120.4285 121.5738 117.9976 108.3799 108.2341 110.9152 109.5546 110.0211 109.6974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 12 12 12 24 24 24 6 6 24 24 15 15 32 32 12 12 12 32 32 32 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 18 18 19 19 5 5 20 20 21 21 7 7 25 25 8 8 26 26 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 5 22 23 5 16 17 5 16 17 2 4 2 4 2 3 2 3 33 34 35 33 34 35 3 16 17 3 16 17 3 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 22 23 1 22 23 1 22 23 13 25 13 25 13 25 14 26 14 26 14 26 28 29 28 29 30 31 30 31 -75.3736 162.7589 47.7938 -120.0087 117.8193 4.3017 64.5905 -57.5815 -171.0991 -0.0183 -179.9953 175.395 -4.582 0.0218 179.9987 -177.6625 2.3144 143.1524 -98.1095 22.2753 -39.1531 79.585 -160.0302 -59.3545 60.3677 176.7565 59.2087 178.9308 -64.6803 179.9222 -60.3557 56.0332 -58.451 62.4874 176.8412 -179.9988 -59.0604 55.2934 60.6449 -178.4167 -64.0628 58.443 -62.639 -177.3998 179.9976 58.9156 -55.8452 -60.6443 178.2737 63.5129 178.8836 -61.3614 57.777 57.3794 177.1344 -63.7272 -59.6269 60.1282 179.2666 -123.8197 59.0563 114.0917 -63.0323 0.829 -176.2949 123.8179 -58.4333 -113.9977 63.7511 -0.1877 177.5611 -178.5929 1.5216 -1.4696 178.6449 178.9005 -1.2046 1.1437 -178.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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= 8515 NPrTT= 42570 LenC2= 7844 LenP2D= 25796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.67D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00176 0.00273 0.00395 0.00485 0.00672 0.00801 0.01011 0.01357 0.01422 0.01504 0.01606 0.01694 0.01789 0.01851 0.02902 0.02917 0.02949 0.03016 0.03897 0.04015 0.04561 0.04782 0.04961 0.05141 0.05280 0.05397 0.05460 0.05773 0.05829 0.07149 0.07413 0.07880 0.09627 0.09883 0.10116 0.11966 0.13010 0.13212 0.13225 0.14320 0.15173 0.15579 0.15753 0.15846 0.15888 0.15970 0.15994 0.16002 0.16008 0.16022 0.16084 0.16265 0.16582 0.17101 0.21552 0.22008 0.22090 0.22351 0.22562 0.23037 0.24055 0.24507 0.25529 0.26473 0.26685 0.26970 0.29452 0.31794 0.31940 0.32276 0.33856 0.33901 0.33938 0.33983 0.34159 0.34250 0.34296 0.34332 0.34474 0.34541 0.34825 0.35301 0.35425 0.35459 0.35474 0.35500 0.35819 0.39104 0.39855 0.41396 0.45127 0.45249 0.46778 0.47726 0.52624 0.57734 0.59083 0.82164 RFO step: Lambda=-7.25333719D-08. 1 2 0.00084390 0.00000054 0.00000057 0.00000048 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 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 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 2.77758 1.87436 2.40472 2.77488 2.64468 1.92826 2.63806 2.76938 1.92783 2.95210 2.96284 2.96073 2.94226 2.09666 2.08584 2.86400 2.09904 2.09028 2.86693 2.09821 2.09173 2.08380 2.10034 2.56805 2.08157 2.56581 2.07977 2.07062 2.07606 2.07213 2.07497 2.09088 2.09091 2.08198 1.88305 2.12906 2.06328 2.08573 2.11669 2.09582 2.07053 1.93721 1.95454 1.86600 1.87154 1.91868 1.91630 2.00906 1.90576 1.85464 1.90690 1.91518 1.86676 2.01113 1.87976 1.89743 1.91248 1.90884 1.84701 2.01604 1.88285 1.86834 1.90421 1.91041 1.87714 1.97234 1.83174 1.92484 1.91439 1.91901 1.89860 2.17833 2.04056 2.06429 2.16403 2.03367 2.08538 2.14057 2.14053 2.00209 2.12678 2.12098 2.03514 2.11971 2.12383 2.03965 1.94827 1.94724 1.87056 1.90215 1.89653 1.89765 -1.35352 2.84426 0.80224 -1.99406 2.13740 0.12959 1.25669 -0.89503 -2.90285 0.03325 -3.10957 3.06432 -0.07850 -0.00701 3.13581 3.11625 -0.02412 2.06631 -2.08388 -0.00840 -1.05721 1.07578 -3.13192 -1.02950 1.12162 -3.12005 1.06157 -3.07049 -1.02898 -3.12199 -0.97087 1.07064 -1.18037 0.95993 2.95360 2.96292 -1.17998 0.81369 0.88044 3.02073 -1.26879 0.93686 -1.19840 3.06909 3.06597 0.93071 -1.08499 -1.13321 3.01472 0.99902 2.95083 -1.29522 0.79187 0.84648 2.88361 -1.31249 -1.20843 0.82870 2.91579 -2.19585 0.95062 1.96462 -1.17209 -0.05270 3.09378 1.96517 -1.19256 -2.19418 0.93127 -0.14444 2.98101 -3.13465 -0.01966 0.00200 3.11700 3.12531 -0.01768 0.00031 3.14051 0.00000 0.00000 -0.00008 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00001 -0.00001 -0.00003 -0.00006 0.00002 0.00005 0.00003 0.00002 -0.00022 -0.00007 0.00015 0.00002 0.00002 -0.00001 0.00009 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00006 0.00007 0.00007 0.00002 -0.00010 0.00014 -0.00005 0.00001 -0.00003 -0.00001 -0.00006 -0.00005 0.00008 -0.00001 0.00014 -0.00009 -0.00008 0.00001 0.00008 -0.00001 0.00001 -0.00002 -0.00007 -0.00005 0.00000 0.00001 0.00002 0.00007 -0.00005 0.00003 -0.00003 -0.00010 -0.00001 0.00012 -0.00003 0.00000 -0.00007 0.00007 0.00005 0.00002 -0.00006 0.00000 0.00001 -0.00001 -0.00006 -0.00002 0.00009 0.00000 0.00001 0.00000 -0.00009 0.00013 -0.00007 -0.00002 0.00010 -0.00005 0.00039 0.00039 0.00049 -0.00023 -0.00045 -0.00039 -0.00063 -0.00084 -0.00078 0.00022 0.00015 0.00061 0.00053 -0.00012 -0.00005 0.00010 0.00017 0.00219 0.00219 0.00215 0.00197 0.00197 0.00194 0.00006 0.00024 0.00018 0.00008 0.00026 0.00019 -0.00002 0.00016 0.00010 -0.00002 0.00006 0.00001 -0.00002 0.00005 0.00001 0.00008 0.00015 0.00010 -0.00005 -0.00004 0.00001 0.00007 0.00008 0.00013 0.00000 0.00002 0.00007 0.00016 0.00015 0.00018 -0.00001 -0.00002 0.00001 0.00007 0.00006 0.00009 -0.00084 -0.00074 -0.00095 -0.00085 -0.00086 -0.00076 -0.00034 -0.00032 -0.00036 -0.00034 -0.00037 -0.00035 0.00015 0.00039 0.00005 0.00029 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00006 -0.00002 0.00005 -0.00001 0.00001 -0.00004 -0.00001 0.00005 -0.00005 0.00001 -0.00007 0.00002 0.00003 0.00002 0.00005 0.00004 -0.00007 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00005 0.00003 -0.00007 0.00002 0.00005 -0.00011 -0.00003 0.00011 0.00016 -0.00021 0.00003 0.00004 -0.00005 0.00003 0.00001 -0.00003 -0.00007 0.00010 0.00010 -0.00012 0.00009 0.00019 0.00005 -0.00009 -0.00008 -0.00019 -0.00001 -0.00016 0.00007 -0.00003 0.00003 0.00011 0.00006 -0.00008 0.00006 0.00000 -0.00006 0.00002 -0.00002 -0.00003 0.00005 0.00007 0.00001 -0.00008 0.00006 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 -0.00004 -0.00002 0.00005 0.00015 -0.00009 -0.00003 -0.00003 -0.00009 0.00008 0.00055 0.00056 0.00056 -0.00132 -0.00143 -0.00123 -0.00138 -0.00149 -0.00129 0.00010 0.00031 0.00016 0.00037 0.00094 0.00074 -0.00047 -0.00068 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2.77484 2.64467 1.92827 2.63811 2.76937 1.92784 2.95193 2.96272 2.96088 2.94221 2.09671 2.08587 2.86411 2.09909 2.09032 2.86685 2.09821 2.09173 2.08378 2.10035 2.56803 2.08154 2.56584 2.07976 2.07062 2.07602 2.07213 2.07496 2.09090 2.09091 2.08201 1.88310 2.12902 2.06324 2.08585 2.11666 2.09582 2.07055 1.93751 1.95428 1.86604 1.87154 1.91862 1.91627 2.00902 1.90581 1.85455 1.90714 1.91520 1.86655 2.01123 1.88002 1.89748 1.91239 1.90875 1.84675 2.01598 1.88268 1.86842 1.90420 1.91051 1.87720 1.97244 1.83164 1.92479 1.91439 1.91906 1.89859 2.17830 2.04046 2.06441 2.16414 2.03370 2.08524 2.14063 2.14052 2.00203 2.12670 2.12094 2.03526 2.11967 2.12382 2.03970 1.94833 1.94728 1.87046 1.90211 1.89655 1.89768 -1.35258 2.84521 0.80328 -1.99561 2.13552 0.12797 1.25469 -0.89736 -2.90492 0.03357 -3.10911 3.06509 -0.07759 -0.00619 3.13649 3.11588 -0.02462 2.06564 -2.08454 -0.00906 -1.05671 1.07630 -3.13141 -1.02931 1.12204 -3.11974 1.06179 -3.07004 -1.02863 -3.12192 -0.97058 1.07084 -1.18040 0.96006 2.95358 2.96302 -1.17971 0.81381 0.88060 3.02106 -1.26860 0.93651 -1.19857 3.06889 3.06583 0.93075 -1.08497 -1.13343 3.01468 0.99896 2.95127 -1.29486 0.79226 0.84656 2.88362 -1.31245 -1.20829 0.82876 2.91587 -2.19745 0.94919 1.96266 -1.17388 -0.05425 3.09240 1.96494 -1.19258 -2.19468 0.93099 -0.14481 2.98086 -3.13439 -0.01912 0.00209 3.11736 3.12547 -0.01760 0.00025 3.14036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.003699 0.000844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.191763e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 15 9 27 12 6 12 24 12 15 32 6 7 8 9 16 17 10 18 19 11 20 21 22 23 13 25 14 26 28 29 30 31 33 34 35 1.4698 0.9919 1.2725 1.4684 1.3995 1.0204 1.396 1.4655 1.0202 1.5622 1.5679 1.5667 1.557 1.1095 1.1038 1.5156 1.1108 1.1061 1.5171 1.1103 1.1069 1.1027 1.1115 1.359 1.1015 1.3578 1.1006 1.0957 1.0986 1.0965 1.098 1.1064 1.1065 1.1017 -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 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 9 6 6 12 12 12 15 6 6 6 7 7 8 3 3 3 5 5 16 5 5 5 10 10 18 5 5 5 11 11 20 1 1 1 5 5 22 7 7 13 8 8 14 2 2 3 10 10 28 11 11 30 4 4 4 33 33 34 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 27 12 24 24 15 32 32 7 8 9 8 9 9 5 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 5 22 23 22 23 23 13 25 25 14 26 26 3 4 4 28 29 29 30 31 31 33 34 35 34 35 35 107.8905 121.9864 118.2171 119.5033 121.2773 120.0819 118.6327 110.9941 111.987 106.9137 107.2312 109.9322 109.7957 115.1106 109.1923 106.2629 109.2571 109.7319 106.9574 115.2294 107.7022 108.7149 109.5768 109.3686 105.8259 115.5107 107.8792 107.0482 109.1029 109.4582 107.5522 113.0069 104.9512 110.2851 109.6867 109.9512 108.7815 124.8091 116.9153 118.275 123.9896 116.5205 119.4836 122.6457 122.6431 114.7111 121.8555 121.523 116.6051 121.4504 121.6862 116.8633 111.6278 111.5688 107.1753 108.9854 108.6632 108.7273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 12 12 12 24 24 24 6 6 24 24 15 15 32 32 12 12 12 32 32 32 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 18 18 19 19 5 5 20 20 21 21 7 7 25 25 8 8 26 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 5 22 23 5 16 17 5 16 17 2 4 2 4 2 3 2 3 33 34 35 33 34 35 3 16 17 3 16 17 3 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 22 23 1 22 23 1 22 23 13 25 13 25 13 25 14 26 14 26 14 26 28 29 28 29 30 31 30 -77.5507 162.9639 45.9648 -114.2512 122.4641 7.4248 72.0031 -51.2816 -166.3209 1.9052 -178.165 175.5727 -4.4975 -0.4017 179.6684 178.5481 -1.3817 118.3907 -119.3976 -0.4813 -60.5739 61.6377 -179.446 -58.9863 64.2639 -178.766 60.8234 -175.9264 -58.9563 -178.877 -55.6268 61.3433 -67.6299 54.9999 169.2286 169.7626 -67.6076 46.6211 50.4453 173.0751 -72.6961 53.6779 -68.6635 175.8458 175.6669 53.3255 -62.1651 -64.9282 172.7304 57.2398 169.0702 -74.2108 45.3707 48.4995 165.2185 -75.2 -69.2378 47.4812 167.0626 -125.8128 54.4668 112.5644 -67.156 -3.0192 177.2604 112.5961 -68.3288 -125.7172 53.3579 -8.2757 170.7994 -179.6021 -1.1262 0.1148 178.5908 179.0669 -1.0129 0.0176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:13,14,15,10,11,7,8,6,9,12,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,10.3,15.1/rA:35OO1NNCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s1s5;s7;s8;s2s3s4;s10;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s1;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.177529 0.000000 4.948961 2.320957 0.000000 7.085467 2.321678 2.304139 0.000000 2.454813 4.014069 2.507029 4.651703 0.000000 3.780316 2.875030 1.437935 3.672494 1.553407 0.000000 2.934120 5.069965 3.037274 5.033959 1.566953 2.577792 0.000000 2.956246 3.960814 3.035705 4.631075 1.567001 2.577669 2.508499 0.000000 1.421846 4.987306 3.818722 6.028130 1.553538 2.504137 2.558694 2.558690 0.000000 3.565545 5.812724 3.632096 5.678410 2.601994 3.106988 1.504128 3.906055 3.102799 0.000000 3.603194 3.619811 3.629459 4.919657 2.602162 3.106919 3.906107 1.504114 3.102952 5.180424 0.000000 5.993049 1.230192 1.395986 1.392271 3.611121 2.490830 4.336466 3.702274 4.845542 5.027464 3.840257 0.000000 3.870960 7.135057 4.969909 6.985156 3.683887 4.372071 2.510105 4.904038 3.801422 1.337936 6.200383 6.365054 0.000000 3.917956 4.760081 4.967193 6.148927 3.683803 4.371906 4.903757 2.509810 3.801367 6.200084 1.337857 5.112229 7.075276 0.000000 8.350759 2.885539 3.680599 1.444666 5.961162 4.964827 6.434269 5.748300 7.293398 7.122588 5.785599 2.495356 8.428993 6.890365 0.000000 4.063681 3.575748 2.038155 4.213982 2.194852 1.095509 2.830969 3.532882 2.744591 2.785938 4.121568 3.147705 3.974371 5.328751 5.527520 0.000000 4.045021 2.448518 2.080716 3.934803 2.191709 1.095737 3.530467 2.862084 2.704947 4.098346 2.823808 2.572707 5.298180 4.002582 5.028314 1.743268 0.000000 3.929809 4.850188 2.730678 4.361537 2.189557 2.829913 1.098040 2.710556 3.506539 2.106645 4.137725 3.934783 3.147863 5.218086 5.740858 3.202218 3.839573 0.000000 2.634631 5.916080 4.022470 5.905080 2.194235 3.522765 1.098172 2.684161 2.824965 2.140490 4.119459 5.240229 2.622685 4.878005 7.260101 3.842571 4.359455 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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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 1.13227 0.85954 0.94290 0.89681 1.09718 1.13407 1.23701 0.31426 0.36852 0.43951 1.13242 0.85929 0.96688 0.83747 1.26740 1.06245 1.08831 0.42938 0.28942 0.34902 1.15905 0.83126 0.81648 0.68837 0.96330 1.05126 1.13029 0.12567 0.25507 0.37237 1.15906 0.83132 0.81684 0.68308 0.96520 1.05444 1.11923 0.12939 0.27788 0.37412 1.17442 0.81396 0.72868 0.49093 0.86168 0.84563 0.85093 -0.08625 -0.05748 -0.05446 1.17423 0.81418 0.72395 0.68266 0.83345 0.94534 0.89035 0.08045 0.25705 0.14698 1.17425 0.81411 0.72214 0.67492 0.92275 0.87249 0.89154 0.29513 0.10501 0.14615 1.17425 0.81412 0.72382 0.67760 0.92209 0.87913 0.88505 0.15938 0.11721 0.15948 1.17433 0.81412 0.73817 0.64704 0.79776 0.94805 0.86963 0.11588 0.23261 0.11773 1.17445 0.81406 0.76168 0.42822 0.92404 0.85192 0.81307 0.03287 0.08428 0.15984 1.17444 0.81405 0.76203 0.44131 0.86294 0.92021 0.81167 0.13859 -0.03960 0.17855 1.17444 0.81448 0.79355 0.08277 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0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:13,14,15,10,11,7,8,6,9,12,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,10.3,15.1/rA:35OO1NNCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s1s5;s7;s8;s2s3s4;s10;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s1;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.208399 0.000000 5.055984 2.345062 0.000000 7.255017 2.341918 2.353908 0.000000 2.524573 3.937556 2.558036 4.735403 0.000000 3.836942 2.869333 1.468404 3.733554 1.562182 0.000000 2.909889 5.015557 3.074285 5.144046 1.567867 2.579467 0.000000 3.110640 3.819134 3.111048 4.727355 1.566749 2.593805 2.523539 0.000000 1.469833 4.918198 3.861094 6.098433 1.556977 2.505961 2.558669 2.555614 0.000000 3.278670 5.925381 3.803057 5.963612 2.604002 3.190198 1.515565 3.915146 2.999890 0.000000 3.873099 3.350371 3.632119 4.891033 2.608397 3.080836 3.925971 1.517115 3.141543 5.191460 0.000000 6.088994 1.272525 1.399502 1.395999 3.611314 2.508384 4.337476 3.695976 4.851543 5.191313 3.742518 0.000000 3.556524 7.263963 5.155573 7.275176 3.723951 4.501798 2.548545 4.902692 3.772614 1.358952 6.223407 6.540389 0.000000 4.100464 4.475665 4.971937 6.175979 3.632912 4.277281 4.919201 2.539352 3.693574 6.133785 1.357769 5.036764 7.010153 0.000000 8.485663 2.849027 3.726638 1.465495 6.002297 4.996788 6.531572 5.779187 7.311284 7.413209 5.658057 2.494153 8.728220 6.816104 0.000000 4.010241 3.656508 2.111488 4.342480 2.194242 1.109507 2.847368 3.545011 2.687717 2.886689 4.086050 3.235774 4.144143 5.184412 5.640811 0.000000 4.163524 2.362287 2.069380 3.904456 2.196147 1.103780 3.534956 2.826815 2.741476 4.186537 2.727239 2.526251 5.445085 3.809122 4.942220 1.778680 0.000000 3.973944 4.738560 2.662863 4.407288 2.179702 2.748487 1.110766 2.787152 3.503332 2.158443 4.176760 3.854370 3.214129 5.318374 5.800410 3.135754 3.759300 0.000000 2.693543 5.775376 4.018458 5.937704 2.189667 3.519866 1.106130 2.623096 2.889250 2.152303 4.102454 5.170112 2.659745 4.888278 7.265587 3.878538 4.353876 1.768465 0.000000 4.045752 3.658457 2.845607 4.068454 2.180753 2.883345 2.663762 1.110327 3.501833 4.147700 2.153375 3.300869 5.185171 3.273286 5.102980 3.884997 3.265809 2.466777 2.793727 0.000000 2.712792 4.910384 4.126685 5.749514 2.167208 3.522410 2.726146 1.106898 2.727206 4.084324 2.155381 4.782982 4.808683 2.650787 6.793782 4.340907 3.801967 3.168792 2.365508 1.788668 0.000000 2.052479 4.724743 4.217499 6.279881 2.190178 2.854073 3.503704 2.688735 1.102700 4.081574 2.699930 4.944938 4.870208 2.987491 7.344564 3.190751 2.646300 4.336798 3.781858 3.745958 2.911787 0.000000 2.128023 5.235896 4.028791 6.346162 2.200106 2.616661 2.929466 3.514538 1.111452 2.821411 4.063966 5.110847 3.550815 4.670625 7.604639 2.321741 2.902241 3.861168 3.469607 4.348803 3.790279 1.800128 0.000000 5.388094 3.245676 1.020390 2.515877 2.975798 2.148088 2.954334 3.649544 4.333584 3.498955 4.442409 2.099129 4.802231 5.784884 3.980203 2.467748 2.981623 2.294235 3.922438 3.228536 4.540429 4.886228 4.414858 0.000000 3.938623 5.653809 3.511592 5.656065 2.924520 2.946579 2.240913 4.391874 3.310346 1.101519 5.497886 4.897631 2.116195 6.527588 7.104043 2.316469 3.927513 2.637548 3.125789 4.603321 4.781709 4.303901 2.835364 3.174534 0.000000 4.703499 2.354779 3.222350 4.151078 3.023384 2.919987 4.384890 2.236956 3.710404 5.578274 1.100566 2.984694 6.743684 2.127372 4.779854 3.949033 2.338044 4.463103 4.777348 2.542291 3.120817 3.249818 4.442797 4.148061 5.691519 0.000000 0.991867 6.709074 5.246730 7.502069 2.835594 4.106267 2.706196 3.665462 2.009958 2.699134 4.652035 6.422169 2.685994 5.014836 8.817639 4.097294 4.634474 3.806076 2.449474 4.444058 3.275633 2.861560 2.296695 5.401029 3.459559 5.429910 0.000000 4.344944 7.994358 5.856217 7.963738 4.619603 5.194933 3.547431 5.907244 4.518675 2.149214 7.167652 7.255366 1.095723 7.951408 9.426723 4.636011 6.115972 4.144455 3.752948 6.208130 5.858041 5.591683 4.065222 5.450815 2.459362 7.632282 3.435359 0.000000 3.481228 7.784309 5.753075 7.813471 4.052475 5.110960 2.815461 4.956102 4.071054 2.148213 6.334298 7.091418 1.098601 6.994260 9.240050 4.938569 6.019411 3.493806 2.467325 5.233534 4.625617 5.126793 4.091224 5.431762 3.108404 6.994608 2.575847 1.867007 0.000000 5.031393 4.658874 5.603892 6.574199 4.554430 4.956706 5.926581 3.539467 4.537069 7.100846 2.144650 5.448255 8.015553 1.096524 7.021555 5.842676 4.289080 6.290382 5.962717 4.183847 3.742938 3.677334 5.416146 6.496736 7.405592 2.471666 5.977199 8.923250 8.045085 0.000000 3.716880 5.456417 5.635335 7.004632 3.877082 4.840946 4.967676 2.801469 3.722648 6.150148 2.148348 5.885063 6.842245 1.098024 7.733411 5.674274 4.535211 5.490554 4.710522 3.611015 2.455915 3.110463 4.768793 6.348810 6.694780 3.116518 4.637595 7.798827 6.673327 1.869792 0.000000 7.390028 3.247483 2.522634 1.020162 4.884144 3.990524 4.975108 5.001455 6.321397 5.689085 5.440510 2.101717 6.939081 6.766264 2.149705 4.479211 4.410072 4.098444 5.764973 4.247184 5.947569 6.666442 6.522254 2.255829 5.386329 4.845640 7.509600 7.589408 7.479334 7.280773 7.497808 0.000000 8.906501 3.597595 4.365345 2.137098 6.460147 5.663861 6.882236 6.025771 7.847240 7.883410 5.948068 3.224663 9.152426 7.051085 1.106447 6.401995 5.672759 6.069683 7.492399 5.212892 6.951413 7.895863 8.252300 4.533556 7.697302 5.159338 9.240776 9.913706 9.561480 7.271217 7.916231 2.556270 0.000000 9.303464 3.611270 4.365243 2.136382 6.798929 5.653827 7.265302 6.739782 8.073404 7.991992 6.647089 3.229881 9.302480 7.819118 1.106462 6.137599 5.615153 6.513368 8.073122 6.090073 7.774909 8.139101 8.247970 4.500360 7.561248 5.739323 9.583656 9.911408 9.895478 7.999235 8.752147 2.561249 1.801400 0.000000 8.372651 2.339736 3.905961 2.077271 5.980103 4.951245 6.755754 5.664662 7.153174 7.691775 5.260178 2.519547 9.032272 6.305134 1.101734 5.654221 4.656297 6.167495 7.475764 5.136043 6.700068 7.023190 7.479026 4.409100 7.388716 4.273866 8.813875 9.753711 9.537591 6.360196 7.297076 2.998604 1.793940 1.794672 0.000000 0.7929668 0.3470253 0.2642102 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= 187 187 187 187 187 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 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= 8515 NPrTT= 42570 LenC2= 7830 LenP2D= 25695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.67D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.783024541524 -689.769110494549 0.013914046975 -690.048040701889 -0.278930207340 -689.982959362394 0.065081339495 -690.128792818140 -0.145833455746 -690.160829151975 -0.032036333835 -690.161551643633 -0.000722491659 -690.161691774702 -0.000140131069 -690.161704958059 -0.000013183357 -690.161837663940 -0.000132705881 -690.161837863933 -0.000000199993 -690.161838017938 -0.000000154005 -690.161838088918 -0.000000070981 -690.161838113302 -0.000000024384 -690.161838114319 -0.000000001016 -690.161838114375 -0.000000000057 -690.161838114416 -0.000000000041 -690.161838114 17 6.875023257044e+02 -3.707215511221e+03 1.280776369031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.44536148e-02 -2.12388724e+00 -8.90917409e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016304373 0.023780218 -0.008738519 -0.013489751 0.041881887 0.028190463 -0.010616615 0.000518383 -0.004250155 0.009402480 0.002949741 -0.002015802 -0.002632906 0.002638557 -0.001085112 0.010230184 -0.002876936 0.001318537 -0.002428836 -0.000378900 0.006601825 -0.001062094 -0.001051002 0.003676698 -0.014727294 -0.007784722 0.004007039 -0.008072676 0.008585107 -0.002757290 0.000973751 -0.010656709 0.001227607 0.011515459 -0.038486895 -0.028127565 0.011077347 -0.006748262 0.002924169 0.002765509 0.012087944 -0.000821968 -0.000443172 -0.006271925 0.000875214 0.010180246 -0.003318263 0.007528914 -0.005405162 0.004338272 -0.000549232 -0.008351953 0.001501067 -0.004899963 0.003979354 0.002898233 -0.002717360 -0.005760405 -0.007900191 -0.002944458 0.006135888 0.001690587 0.000150476 -0.002925914 0.006541170 -0.001367045 -0.003465456 -0.010892060 0.007449761 0.002977525 -0.003011147 -0.001607419 -0.006912680 -0.003059143 0.006356528 -0.008364015 -0.004917722 0.005716193 0.011140566 -0.010515253 -0.006222248 0.005202037 -0.006347569 0.002160961 0.007125217 0.002509645 -0.005370369 -0.002357745 0.007911172 0.002014239 0.007184494 0.002944818 -0.004101172 -0.000249745 -0.002844841 -0.002737279 -0.006712737 0.001311340 -0.006619841 -0.013118442 -0.001573069 0.004592124 0.000903169 0.004546467 0.002142048 0.041881887 0.009402816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.176661552355 -690.176692623483 -0.000031071128 -690.176692360502 0.000000262981 -690.176692771621 -0.000000411119 -690.176692788047 -0.000000016427 -690.176692797214 -0.000000009167 -690.176692797535 -0.000000000321 -690.176692797545 -0.000000000011 -690.176692797582 -0.000000000037 -690.176692798 9 6.866854496003e+02 -3.694010958460e+03 1.274740346234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750023 -18.722356 -14.023876 -14.023056 -10.022403 -9.932966 -9.932113 -9.924798 -9.922810 -9.917833 -9.907949 -9.907740 -9.886776 -9.884507 -9.875691 -0.951549 -0.916979 -0.850021 -0.829497 -0.753101 -0.713446 -0.680105 -0.651305 -0.622929 -0.603220 -0.598737 -0.542397 -0.524868 -0.518881 -0.495371 -0.479893 -0.449628 -0.437386 -0.429171 -0.420994 -0.405566 -0.400642 -0.396326 -0.391395 -0.372944 -0.366130 -0.355231 -0.349536 -0.341997 -0.335955 -0.329299 -0.326567 -0.308322 -0.305408 -0.293784 -0.276159 -0.266954 -0.240502 -0.220420 -0.211454 -0.209918 -0.206341 -0.202147 -0.043928 -0.009733 0.012097 0.021953 0.050562 0.070684 0.089920 0.096241 0.104445 0.106820 0.113563 0.117496 0.126029 0.132426 0.134090 0.145324 0.147432 0.149334 0.155253 0.160952 0.170876 0.174062 0.181963 0.188156 0.190585 0.196126 0.203726 0.205400 0.209629 0.215346 0.222829 0.234437 0.242674 0.249060 0.253569 0.269547 0.285147 0.293974 0.302827 0.308701 0.319117 0.323277 0.329535 0.340352 0.351644 0.357291 0.361197 0.371401 0.379172 0.379723 0.393490 0.407110 0.411810 0.420408 0.426284 0.439350 0.446224 0.453385 0.481065 0.493971 0.508468 0.517523 0.523598 0.538650 0.551504 0.563297 0.570741 0.577194 0.593592 0.610523 0.623854 0.638540 0.667478 0.678762 0.692393 0.709423 0.771482 0.799318 0.807683 0.813626 0.838371 0.848615 0.861997 0.881305 0.893576 0.897837 0.937844 0.951600 0.957379 0.993379 1.004364 1.018161 1.031523 1.041280 1.058170 1.066242 1.075690 1.101393 1.109235 1.117127 1.137754 1.161591 1.171016 1.187800 1.195735 1.213211 1.218443 1.273673 1.293653 1.297832 1.338510 1.378276 1.452104 1.498192 1.548820 1.704651 1.727856 22.373634 22.394152 22.471840 22.508926 22.550125 22.617310 22.648301 22.663058 22.690499 22.692367 22.725593 31.463198 31.506989 41.512687 41.568913 29.118677 29.118014 22.047015 22.046258 15.960828 15.958685 15.957866 15.958404 15.956605 15.959508 15.956460 15.956493 15.956625 15.956108 15.956617 2.322885 2.528369 2.220793 1.903836 1.476756 1.493507 1.539705 1.552111 1.458502 1.498903 1.627174 1.703033 1.385827 1.358634 1.417256 1.306553 1.215313 1.325923 1.202892 1.122903 1.264635 1.101896 1.100808 1.422641 1.383468 1.424820 1.387591 1.296999 1.268790 1.729720 1.366714 1.196205 1.301094 1.282688 1.389153 1.278572 1.866337 1.283945 1.782324 2.124922 2.198907 1.422038 1.943418 1.300733 1.315440 2.270458 1.316191 1.486806 1.270350 1.345357 1.505635 1.164425 1.245794 1.481129 1.270718 1.265381 1.417730 1.141321 1.130797 1.200650 1.214629 1.198392 1.118673 1.244436 1.103443 1.103280 1.166243 1.355878 1.562647 1.400003 1.437373 1.706133 1.603436 1.333887 1.172429 1.191755 1.224146 1.414015 1.928936 1.279083 1.515774 1.805956 1.618141 1.788475 1.467803 1.744424 1.808855 1.694757 1.853548 1.898033 1.530417 2.014973 1.908277 2.556127 2.027482 2.168223 2.018388 2.208732 2.012527 1.875221 1.943051 2.204689 1.904825 2.270234 1.955675 2.526227 2.024922 2.068696 2.567031 2.685966 2.206449 2.088804 2.110000 2.413411 2.213194 2.359907 1.890176 2.248171 2.269883 2.589241 2.682341 2.642323 3.069494 2.845808 2.863520 2.797042 2.922305 2.833620 3.040050 2.809312 2.948296 2.903939 2.818022 2.911832 2.868377 2.889583 2.868475 2.772907 2.590695 2.693062 2.735484 2.727762 2.736418 2.703972 2.738807 2.692801 2.671574 2.714716 2.694259 2.680211 2.983539 2.824321 2.962545 2.973909 3.512176 3.173833 3.191311 3.438656 4.779923 5.024655 57.395988 57.400505 57.393938 57.404668 57.393011 57.398481 57.403059 57.404363 57.378239 57.392584 57.396983 80.072630 80.073937 105.848824 105.845976 6.866854496003D+02 PT3397.100S 2017-08-31T04:03:00.000+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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.422076 -0.282055 -0.393137 -0.410566 0.431967 -0.548623 -0.618499 -0.512114 -0.455325 -0.044438 -0.064190 0.312591 -0.618760 -0.621688 -0.606544 0.227626 0.275872 0.216461 0.234664 0.208790 0.225539 0.245655 0.207165 0.277210 0.232757 0.272687 0.344409 0.226306 0.219510 0.216016 0.225521 0.283852 0.214439 0.228980 0.269995 0.00000 -9.93297 -9.93211 -9.92480 -9.92281 -9.91783 -9.90795 -9.90774 -9.88678 -9.88451 -9.87569 -0.95155 -0.91698 -0.85002 -0.82950 -0.75310 -0.71345 -0.68011 -0.65131 -0.62293 -0.60322 -0.59874 -0.54240 -0.52487 -0.51888 -0.49537 -0.47989 -0.44963 -0.43739 -0.42917 -0.42099 -0.40557 -0.40064 -0.39633 -0.39140 -0.37294 -0.36613 -0.35523 -0.34954 -0.34200 -0.33596 -0.32930 -0.32657 -0.30832 -0.30541 -0.29378 -0.27616 -0.26695 -0.24050 -0.22042 -0.21145 -0.20992 -0.20634 -0.20215 -0.04393 -0.00973 0.01210 0.02195 0.05056 0.07068 0.08992 0.09624 0.10445 0.10682 0.11356 0.11750 0.12603 0.13243 0.13409 0.14532 0.14743 0.14933 0.15525 0.16095 0.17088 0.17406 0.18196 0.18816 0.19059 0.19613 0.20373 0.20540 0.20963 0.21535 0.22283 0.23444 0.24267 0.24906 0.25357 0.26955 0.28515 0.29397 0.30283 0.30870 0.31912 0.32328 0.32953 0.34035 0.35164 0.35729 0.36120 0.37140 0.37917 0.37972 0.39349 0.40711 0.41181 0.42041 0.42628 0.43935 0.44622 0.45338 0.48107 0.49397 0.50847 0.51752 0.52360 0.53865 0.55150 0.56330 0.57074 0.57719 0.59359 0.61052 0.62385 0.63854 0.66748 0.67876 0.69239 0.70942 0.77148 0.79932 0.80768 0.81363 0.83837 0.84861 0.86200 0.88130 0.89358 0.89784 0.93784 0.95160 0.95738 0.99338 1.00436 1.01816 1.03152 1.04128 1.05817 1.06624 1.07569 1.10139 1.10924 1.11713 1.13775 1.16159 1.17102 1.18780 1.19574 1.21321 1.21844 1.27367 1.29365 1.29783 1.33851 1.37828 1.45210 1.49819 1.54882 1.70465 1.72786 22.37363 22.39415 22.47184 22.50893 22.55013 22.61731 22.64830 22.66306 22.69050 22.69237 22.72559 31.46320 31.50699 41.51269 41.56891 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13236 0.85947 0.94627 0.90965 1.04943 1.11681 1.26911 0.31321 0.35329 0.48829 1.13249 0.85924 0.96751 0.86139 1.26727 1.02957 1.09253 0.45149 0.27535 0.38882 1.15910 0.83125 0.81629 0.70293 0.95859 1.01505 1.15011 0.14206 0.20771 0.41739 1.15909 0.83132 0.81623 0.69772 0.95754 1.02484 1.14064 0.13859 0.24432 0.40489 1.17444 0.81396 0.72949 0.48269 0.85661 0.84270 0.85191 -0.08043 -0.03271 -0.05571 1.17429 0.81418 0.72372 0.68841 0.82821 0.93149 0.88061 0.07687 0.24076 0.14794 1.17428 0.81413 0.72098 0.68502 0.91321 0.87106 0.88808 0.26759 0.11709 0.14542 1.17428 0.81412 0.72297 0.68930 0.91607 0.87612 0.87932 0.16202 0.12714 0.15924 1.17441 0.81412 0.73672 0.66332 0.75198 0.96571 0.86500 0.09503 0.24149 0.12753 1.17450 0.81407 0.76081 0.45180 0.90260 0.81766 0.84433 0.02487 0.12446 0.12469 1.17448 0.81407 0.76056 0.46875 0.90053 0.90441 0.76822 0.12339 -0.04072 0.19025 1.17450 0.81450 0.79344 0.10814 0.84784 0.84152 0.79912 0.09000 0.07171 0.12683 1.17445 0.81424 0.75234 0.60879 0.90514 0.84335 0.86125 0.13794 0.26228 0.25760 1.17446 0.81424 0.75284 0.61209 0.89337 0.92621 0.78708 0.22744 0.14468 0.28729 1.17424 0.81445 0.73143 0.69558 0.77900 0.95246 0.95678 0.08295 0.20915 0.20817 0.51614 0.26736 0.50647 0.21326 0.51105 0.28395 0.51114 0.24436 0.51037 0.28893 0.51044 0.26505 0.51418 0.23726 0.51583 0.29427 0.50085 0.22250 0.51698 0.25721 0.51004 0.20152 0.48698 0.16515 0.51236 0.26559 0.51204 0.26684 0.51339 0.27420 0.51263 0.26770 0.49921 0.21427 0.51202 0.26634 0.51208 0.26689 0.50244 0.21672 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.437885 -0.325653 -0.400487 -0.415184 0.417045 -0.506473 -0.596846 -0.520581 -0.435320 -0.039786 -0.063940 0.332394 -0.617389 -0.619685 -0.604201 0.216502 0.280269 0.204999 0.244498 0.200700 0.224513 0.248560 0.189903 0.276650 0.225805 0.288443 0.347879 0.222047 0.221113 0.212416 0.219665 0.286519 0.221644 0.221032 0.280834 0.00000 -3.06234132e-01 -2.25737390e+00 -6.13750986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7784 -5.7377 -1.5600 5.9967 -90.0204 -90.4506 -93.0215 2.0340 5.8282 0.6084 1.1438 0.7136 -1.8573 2.0340 5.8282 0.6084 -53.7622 -3.9787 11.4811 -16.8169 -58.3316 -29.3540 3.4455 -4.3881 9.6807 -11.4699 -3348.2226 -1576.8498 -366.1897 -1.0574 13.8984 67.2692 0.3697 -14.4066 0.0889 -861.3041 -668.0960 -347.5466 -6.0307 15.1514 24.8569 0 -690.1766928 4.746E-9 2.66E-5 0.8503771,0.5305104,-1.3808874,1.512263,4.3331232,0.452312 C01[X(C11H20N2O2)] -0.3062341 -2.2573739 -0.613751 @ 0.000005152 -0.000000265 0.000034791 -0.000000236 -0.000087146 -0.000020031 0.000009878 -0.000045903 0.000016175 -0.000035518 -0.000054131 0.000001998 0.000057825 -0.000059130 0.000009401 -0.000012638 0.000019212 -0.000040630 -0.000018645 0.000055920 0.000072291 -0.000033931 0.000043949 -0.000001294 -0.000019030 -0.000009664 -0.000036948 0.000028638 -0.000027058 -0.000007032 0.000022819 -0.000006980 -0.000023706 -0.000019387 0.000140256 0.000017768 -0.000006505 -0.000005484 -0.000026457 -0.000002874 0.000009361 0.000022513 0.000039327 -0.000004789 -0.000000372 -0.000019046 -0.000001035 0.000028075 -0.000010161 0.000004869 0.000009778 0.000006595 -0.000017107 -0.000043702 0.000009692 0.000001251 -0.000018274 -0.000004873 -0.000011536 0.000024392 0.000006108 0.000009183 0.000004253 0.000002637 -0.000000648 0.000002259 -0.000007011 -0.000019367 0.000013514 0.000014191 0.000018890 -0.000033042 -0.000001980 0.000010840 0.000000772 0.000008215 0.000005096 0.000005743 -0.000002350 0.000006151 -0.000016019 -0.000005840 -0.000006048 -0.000003017 -0.000003617 0.000010144 0.000003779 -0.000005431 -0.000007793 0.000016936 0.000003393 -0.000005079 0.000012283 0.000007698 0.000004499 -0.000003154 -0.000008232 0.000010140 -0.000014434 -0.000000974 -0.000000113 -0.000014373 -0.000003889 0.000019515 0.000005769 192.1298999999999 AuxInfo=1/0/N:13,14,15,10,11,7,8,6,9,12,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,10.3,15.1/rA:35OO1NNCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s1s5;s7;s8;s2s3s4;s10;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s1;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000157281 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:13,14,15,10,11,7,8,6,9,12,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,10.3,15.1/rA:35OO1NNCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s1s5;s7;s8;s2s3s4;s10;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s1;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16010.inp" -scrdir="/scratch/" chk=000157281-Freq.chk nprocshared=12 mem=21GB #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 000157281 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000136 0.000035 0.019500 0.005299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.097930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.4084617100 190 440 190 58 58 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 0 192.1298999999999 AuxInfo=1/0/N:13,14,15,10,11,7,8,6,9,12,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,10.3,15.1/rA:35OO1NNCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s1s5;s7;s8;s2s3s4;s10;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s1;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.208399 0.000000 5.055984 2.345062 0.000000 7.255018 2.341918 2.353909 0.000000 2.524573 3.937556 2.558036 4.735403 0.000000 3.836942 2.869333 1.468404 3.733554 1.562182 0.000000 2.909889 5.015556 3.074285 5.144047 1.567867 2.579466 0.000000 3.110640 3.819133 3.111048 4.727355 1.566749 2.593805 2.523539 0.000000 1.469834 4.918197 3.861094 6.098433 1.556977 2.505961 2.558669 2.555614 0.000000 3.278670 5.925381 3.803056 5.963612 2.604002 3.190197 1.515565 3.915146 2.999890 0.000000 3.873100 3.350371 3.632119 4.891033 2.608398 3.080837 3.925972 1.517117 3.141543 5.191461 0.000000 6.088994 1.272525 1.399502 1.395999 3.611315 2.508385 4.337476 3.695976 4.851543 5.191313 3.742518 0.000000 3.556524 7.263963 5.155573 7.275176 3.723950 4.501797 2.548545 4.902692 3.772614 1.358952 6.223407 6.540389 0.000000 4.100464 4.475664 4.971936 6.175978 3.632912 4.277281 4.919201 2.539352 3.693574 6.133785 1.357769 5.036763 7.010153 0.000000 8.485663 2.849028 3.726638 1.465494 6.002297 4.996788 6.531571 5.779187 7.311284 7.413209 5.658057 2.494153 8.728219 6.816103 0.000000 4.010241 3.656508 2.111488 4.342480 2.194242 1.109507 2.847368 3.545012 2.687717 2.886689 4.086051 3.235775 4.144143 5.184412 5.640811 0.000000 4.163524 2.362287 2.069380 3.904457 2.196148 1.103781 3.534956 2.826815 2.741476 4.186537 2.727240 2.526252 5.445085 3.809122 4.942220 1.778680 0.000000 3.973943 4.738560 2.662863 4.407289 2.179702 2.748487 1.110765 2.787151 3.503332 2.158442 4.176760 3.854370 3.214129 5.318373 5.800410 3.135754 3.759300 0.000000 2.693544 5.775376 4.018458 5.937704 2.189667 3.519866 1.106131 2.623096 2.889251 2.152303 4.102455 5.170112 2.659745 4.888278 7.265587 3.878539 4.353876 1.768464 0.000000 4.045752 3.658456 2.845606 4.068453 2.180753 2.883344 2.663762 1.110327 3.501833 4.147700 2.153375 3.300868 5.185171 3.273286 5.102979 3.884997 3.265809 2.466776 2.793728 0.000000 2.712792 4.910383 4.126684 5.749514 2.167208 3.522409 2.726146 1.106897 2.727207 4.084324 2.155381 4.782981 4.808683 2.650786 6.793781 4.340908 3.801967 3.168791 2.365509 1.788668 0.000000 2.052479 4.724742 4.217499 6.279881 2.190178 2.854073 3.503704 2.688736 1.102700 4.081574 2.699930 4.944938 4.870208 2.987492 7.344563 3.190751 2.646299 4.336797 3.781858 3.745959 2.911787 0.000000 2.128023 5.235896 4.028790 6.346162 2.200106 2.616661 2.929466 3.514539 1.111452 2.821411 4.063967 5.110847 3.550814 4.670626 7.604639 2.321741 2.902241 3.861167 3.469608 4.348803 3.790279 1.800128 0.000000 5.388094 3.245676 1.020390 2.515877 2.975798 2.148087 2.954333 3.649543 4.333584 3.498955 4.442409 2.099129 4.802231 5.784883 3.980202 2.467748 2.981624 2.294236 3.922438 3.228536 4.540428 4.886228 4.414858 0.000000 3.938623 5.653808 3.511591 5.656065 2.924519 2.946579 2.240912 4.391874 3.310345 1.101518 5.497886 4.897631 2.116194 6.527587 7.104043 2.316469 3.927513 2.637547 3.125789 4.603320 4.781708 4.303900 2.835363 3.174534 0.000000 4.703500 2.354778 3.222350 4.151077 3.023385 2.919987 4.384890 2.236957 3.710404 5.578274 1.100566 2.984694 6.743684 2.127372 4.779854 3.949033 2.338044 4.463103 4.777348 2.542291 3.120817 3.249818 4.442797 4.148061 5.691519 0.000000 0.991867 6.709074 5.246730 7.502070 2.835594 4.106267 2.706196 3.665462 2.009958 2.699135 4.652036 6.422169 2.685994 5.014836 8.817639 4.097294 4.634474 3.806075 2.449474 4.444058 3.275633 2.861560 2.296695 5.401029 3.459559 5.429911 0.000000 4.344944 7.994359 5.856217 7.963739 4.619603 5.194933 3.547432 5.907244 4.518675 2.149215 7.167653 7.255366 1.095724 7.951408 9.426724 4.636011 6.115972 4.144455 3.752948 6.208131 5.858042 5.591683 4.065222 5.450816 2.459363 7.632283 3.435359 0.000000 3.481227 7.784308 5.753074 7.813470 4.052474 5.110959 2.815461 4.956101 4.071054 2.148213 6.334298 7.091418 1.098602 6.994259 9.240049 4.938568 6.019410 3.493806 2.467324 5.233534 4.625616 5.126793 4.091223 5.431762 3.108404 6.994607 2.575847 1.867008 0.000000 5.031393 4.658874 5.603893 6.574200 4.554430 4.956706 5.926581 3.539467 4.537069 7.100846 2.144650 5.448255 8.015553 1.096525 7.021555 5.842677 4.289080 6.290382 5.962718 4.183848 3.742937 3.677334 5.416147 6.496736 7.405592 2.471667 5.977199 8.923250 8.045084 0.000000 3.716880 5.456417 5.635335 7.004632 3.877082 4.840946 4.967676 2.801469 3.722649 6.150148 2.148348 5.885063 6.842245 1.098025 7.733411 5.674274 4.535211 5.490553 4.710522 3.611015 2.455915 3.110464 4.768793 6.348810 6.694780 3.116518 4.637595 7.798828 6.673326 1.869792 0.000000 7.390028 3.247483 2.522635 1.020163 4.884144 3.990524 4.975108 5.001455 6.321397 5.689085 5.440510 2.101717 6.939080 6.766264 2.149706 4.479211 4.410073 4.098445 5.764974 4.247183 5.947569 6.666443 6.522254 2.255829 5.386328 4.845640 7.509601 7.589408 7.479334 7.280774 7.497809 0.000000 8.906502 3.597595 4.365345 2.137097 6.460147 5.663862 6.882236 6.025771 7.847240 7.883410 5.948068 3.224663 9.152426 7.051084 1.106447 6.401995 5.672759 6.069683 7.492399 5.212892 6.951413 7.895864 8.252300 4.533555 7.697302 5.159338 9.240776 9.913706 9.561479 7.271218 7.916231 2.556270 0.000000 9.303464 3.611270 4.365243 2.136381 6.798929 5.653827 7.265301 6.739782 8.073404 7.991991 6.647088 3.229880 9.302480 7.819117 1.106462 6.137599 5.615154 6.513368 8.073122 6.090072 7.774909 8.139101 8.247970 4.500359 7.561247 5.739322 9.583656 9.911408 9.895478 7.999235 8.752147 2.561249 1.801399 0.000000 8.372652 2.339736 3.905962 2.077271 5.980104 4.951245 6.755754 5.664663 7.153174 7.691775 5.260179 2.519548 9.032272 6.305134 1.101734 5.654222 4.656298 6.167496 7.475765 5.136043 6.700068 7.023190 7.479026 4.409100 7.388715 4.273866 8.813876 9.753711 9.537591 6.360197 7.297076 2.998605 1.793941 1.794671 0.000000 C11H20N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:13,14,15,10,11,7,8,6,9,12,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,10.3,15.1/rA:35OO1NNCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s1s5;s7;s8;s2s3s4;s10;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s1;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7929668 0.3470253 0.2642102 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= 8515 NPrTT= 42570 LenC2= 7830 LenP2D= 25695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.67D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.817829188721 -689.742007729887 0.075821458834 -690.045127426857 -0.303119696970 -690.021808993076 0.023318433780 -690.120564934615 -0.098755941538 -690.175307243797 -0.054742309183 -690.176316803921 -0.001009560124 -690.176550677484 -0.000233873563 -690.176604366405 -0.000053688921 -690.176609129394 -0.000004762989 -690.176670514312 -0.000061384918 -690.176670880519 -0.000000366208 -690.176670868526 0.000000011993 -690.176671161201 -0.000000292675 -690.176671176103 -0.000000014902 -690.176671177208 -0.000000001104 -690.176671177333 -0.000000000126 -690.176671177364 -0.000000000031 -690.176671177368 -0.000000000004 -690.176671177 19 6.866855436695e+02 -3.694011058557e+03 1.274740382000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168244085. IVT= 130660 IEndB= 130660 NGot= 2818572288 MDV= 2653812044 LenX= 2653812044 LenY= 2653775503 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= 18145 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123635. 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= 18145 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= 7.66D-15 1.00D-09 XBig12= 1.97D+02 6.56D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 6.21D+01 2.20D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 1.48D-01 3.56D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 5.02D-05 7.33D-04. 50 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 2.83D-09 7.04D-06. 3 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 3.32D-13 8.54D-08. 1 vectors produced by pass 6 Test12= 7.66D-15 1.00D-09 XBig12= 1.62D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.457 -8.057 152.559 0.612 4.649 101.186 262.172 -9.378 258.758 -7.370 19.133 171.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1749.600S 2017-08-31T04:05:38.000+02:00 -18.75003 -18.72235 -14.02388 -14.02305 -10.02240 -9.93297 -9.93211 -9.92480 -9.92281 -9.91783 -9.90795 -9.90774 -9.88678 -9.88451 -9.87569 -0.95155 -0.91698 -0.85002 -0.82950 -0.75310 -0.71345 -0.68010 -0.65131 -0.62293 -0.60322 -0.59874 -0.54240 -0.52487 -0.51888 -0.49537 -0.47989 -0.44963 -0.43739 -0.42917 -0.42100 -0.40556 -0.40064 -0.39633 -0.39140 -0.37295 -0.36613 -0.35523 -0.34953 -0.34200 -0.33595 -0.32930 -0.32657 -0.30832 -0.30541 -0.29378 -0.27616 -0.26695 -0.24050 -0.22042 -0.21145 -0.20992 -0.20634 -0.20215 -0.04393 -0.00973 0.01210 0.02195 0.05056 0.07068 0.08992 0.09624 0.10444 0.10682 0.11356 0.11750 0.12603 0.13243 0.13409 0.14533 0.14743 0.14934 0.15526 0.16095 0.17088 0.17407 0.18197 0.18815 0.19059 0.19613 0.20373 0.20540 0.20963 0.21535 0.22284 0.23444 0.24268 0.24907 0.25357 0.26955 0.28515 0.29398 0.30283 0.30870 0.31912 0.32328 0.32953 0.34036 0.35164 0.35729 0.36120 0.37141 0.37918 0.37973 0.39349 0.40711 0.41182 0.42041 0.42629 0.43937 0.44623 0.45339 0.48108 0.49398 0.50847 0.51752 0.52360 0.53865 0.55150 0.56330 0.57074 0.57720 0.59358 0.61054 0.62385 0.63854 0.66748 0.67877 0.69239 0.70943 0.77149 0.79933 0.80769 0.81363 0.83837 0.84861 0.86200 0.88130 0.89358 0.89784 0.93785 0.95160 0.95738 0.99338 1.00437 1.01816 1.03153 1.04129 1.05818 1.06624 1.07570 1.10140 1.10924 1.11713 1.13775 1.16160 1.17102 1.18780 1.19574 1.21321 1.21844 1.27368 1.29366 1.29783 1.33851 1.37829 1.45211 1.49820 1.54882 1.70465 1.72786 22.37364 22.39415 22.47184 22.50893 22.55013 22.61731 22.64830 22.66306 22.69050 22.69237 22.72560 31.46320 31.50699 41.51268 41.56891 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.437879 -0.325689 -0.400476 -0.415223 0.416981 -0.506578 -0.596714 -0.520423 -0.435341 -0.039790 -0.063968 0.332490 -0.617420 -0.619673 -0.604180 0.216509 0.280286 0.204975 0.244466 0.200677 0.224498 0.248575 0.189890 0.276642 0.225791 0.288436 0.347877 0.222056 0.221109 0.212419 0.219660 0.286521 0.221642 0.221031 0.280824 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 O O N N C C C C C C C C C C C -0.090003 -0.325689 -0.123834 -0.128702 0.416981 -0.009783 -0.147273 -0.095248 0.003124 0.186001 0.224467 0.332490 -0.174254 -0.187594 0.119317 0.00000 -2.67457172e-01 -2.27178397e+00 -5.77796044e-01 1.73456969e+02 -8.05688349e+00 1.52559064e+02 6.11629267e-01 4.64891065e+00 1.01185914e+02 -14.3609 -11.0453 -0.0008 -0.0005 -0.0005 5.5641 30.5789 45.4040 58.7560 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 30.2788 45.3953 58.7495 73.2574 86.8428 93.5247 99.1332 111.0736 133.3004 140.8746 156.0805 186.6931 236.7606 247.1749 273.6682 285.1550 315.4516 320.3937 335.9784 367.1740 396.7300 422.7953 439.6907 488.8131 518.5466 532.4977 583.9855 600.0240 657.9961 685.0521 708.8818 795.0115 852.4805 857.0122 862.0978 901.4928 935.5463 946.1964 947.5965 953.7803 969.1743 983.2401 1006.2164 1025.8919 1046.3477 1053.8158 1077.6167 1118.7696 1126.8191 1132.6558 1162.1831 1170.8164 1178.5205 1196.9753 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4.4177 1.0673 1.0642 1.0621 1.0453 1.0575 1.0951 1.0961 1.1028 1.0922 1.0945 1.0688 1.0604 1.0843 1.0951 1.0970 1.1141 1.1138 1.0658 1.0772 1.0769 0.0022 0.0044 0.0074 0.0114 0.0132 0.0132 0.0193 0.0101 0.0291 0.0324 0.0422 0.0581 0.0896 0.1110 0.1222 0.1170 0.0987 0.1632 0.2070 0.2043 0.1834 0.1312 0.2031 0.2237 0.1968 0.6108 0.5229 0.3349 0.6450 0.6002 2.9461 1.0778 0.9239 0.9443 0.7783 1.3399 0.8818 0.7199 0.7163 0.9357 1.8487 1.1715 0.7179 1.1517 0.8639 2.0685 1.0600 1.2051 0.9546 1.2063 2.6426 2.8287 1.9646 1.2739 1.1131 1.4727 1.1815 1.2866 1.2289 1.2497 1.5258 1.3776 1.3394 1.4509 1.3480 1.3932 1.3828 1.4178 1.6004 1.4813 1.3707 1.4536 1.4185 1.5884 1.3887 2.4547 7.5654 7.2384 7.1195 5.4809 5.4887 5.5000 5.4361 5.5043 5.9301 5.9572 6.0326 6.0484 6.0891 5.9555 5.9196 6.0865 6.1691 6.2429 6.6696 6.6807 7.8548 7.9827 8.0426 5.7669 0.1518 6.4295 3.8540 3.3417 0.6892 0.4713 2.1987 6.1621 8.0494 0.1674 1.1228 4.7739 3.9583 1.0508 1.1149 26.7271 1.2334 2.9291 14.2918 17.2715 79.4576 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