Gaussian 09 GINC-KIMIK2064 CBGUSER 000097188 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.14539999999988 0 1 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,8,9,5,7,6,4,3,2,1/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:33OOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s16;s2;s3;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23735.inp" -scrdir="/scratch/" chk=000097188.chk nprocshared=4 mem=3GB #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 000097188 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 10 13 11 28 14 29 10 15 16 16 17 15 19 18 19 18 30 31 19 32 33 12 20 12 13 21 22 23 14 24 25 26 17 27 18 1.4381 1.4432 1.426 0.9717 1.4168 0.9724 1.4582 1.3681 1.372 1.3168 1.3722 1.3415 1.3508 1.3549 1.355 1.4058 1.011 1.0109 1.4138 1.0107 1.0105 1.5219 1.0966 1.5116 1.525 1.093 1.0965 1.0944 1.5225 1.0959 1.0948 1.0944 1.3857 1.0815 1.3913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 14 10 10 15 16 15 18 18 18 30 19 19 32 1 1 1 4 4 12 2 2 2 12 12 13 10 10 10 11 11 22 1 1 1 11 11 14 3 3 3 13 13 25 4 4 6 4 4 5 5 5 15 7 7 8 6 6 7 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 28 29 15 16 16 17 19 19 30 31 31 32 33 33 4 12 20 12 20 20 12 13 21 13 21 21 11 22 23 22 23 23 11 14 24 14 24 24 13 25 26 25 26 26 6 17 17 5 27 27 15 18 18 8 17 17 7 9 9 108.7289 108.9824 107.1531 126.9428 126.2172 106.84 104.8475 110.4621 117.502 120.3387 119.226 120.4353 119.4095 119.4257 121.1648 109.9755 106.7322 107.0985 114.2995 107.1063 111.4215 108.4224 109.5624 107.712 103.1896 113.6081 114.1743 101.6262 110.8659 111.636 109.9958 114.0798 108.5304 106.7826 108.04 106.8625 112.6725 112.2416 109.9358 108.6695 107.6965 108.733 111.3845 110.9573 109.3053 127.4615 105.3009 127.2375 112.2756 122.5529 125.1707 110.736 132.3923 116.8717 120.179 119.0946 120.7264 128.8321 115.6278 115.54 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 28 28 28 29 29 29 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 30 30 31 31 32 32 33 33 1 1 1 4 4 4 20 20 20 2 2 2 13 13 13 21 21 21 2 2 2 12 12 12 21 21 21 1 1 1 11 11 11 24 24 24 4 4 6 6 5 5 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 4 12 20 11 14 24 12 13 21 13 25 26 1 12 20 1 12 20 6 17 6 17 5 27 5 27 4 27 15 18 4 17 7 9 8 17 6 9 7 17 7 17 6 7 6 7 11 22 23 11 22 23 11 22 23 10 22 23 10 22 23 10 22 23 1 14 24 1 14 24 1 14 24 3 25 26 3 25 26 3 25 26 5 18 5 18 7 8 7 8 -141.7884 -17.2833 102.155 -5.4565 115.9865 -125.7565 -65.8336 46.1037 170.834 179.9246 -59.2913 59.0446 -146.4499 93.5356 -30.3981 33.4409 -86.5737 149.4926 -0.0443 179.9592 -179.9522 0.0513 -179.9606 0.357 -0.0518 -179.7342 0.0283 179.7008 0.0058 179.9792 179.9961 -0.0081 0.0125 179.9033 179.9837 -0.0241 0.0034 -179.8875 179.9712 -0.0208 -0.0061 -179.9981 0.0677 179.9734 -179.9912 -0.0855 32.7609 -84.114 154.7487 154.5727 37.6978 -83.4394 -83.8379 159.2872 38.1499 81.3431 -161.1511 -38.9391 -34.7954 82.7104 -155.0777 -158.9518 -41.446 80.7659 -89.4388 152.102 27.3476 25.8856 -92.5736 142.672 149.6698 31.2106 -93.5438 61.8064 -56.6762 -178.6936 179.5267 61.0441 -60.9732 -54.4666 -172.9493 65.0334 -0.0365 179.9856 179.967 -0.011 -179.9446 0.0475 0.0274 -179.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8937 LenP2D= 29172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00223 0.00489 0.00773 0.00923 0.01218 0.01511 0.01517 0.01521 0.01616 0.01619 0.02081 0.02184 0.02233 0.02278 0.02365 0.02684 0.02829 0.03315 0.03782 0.04162 0.04547 0.04922 0.05028 0.05131 0.05547 0.05841 0.06114 0.06293 0.06799 0.07181 0.07752 0.07974 0.08520 0.09167 0.11415 0.12153 0.13792 0.15916 0.15970 0.16000 0.16003 0.16014 0.16173 0.16796 0.16999 0.17650 0.18807 0.22288 0.22513 0.24095 0.24913 0.24998 0.25007 0.25096 0.25212 0.25716 0.26364 0.29353 0.30312 0.30870 0.30905 0.34072 0.34089 0.34158 0.34349 0.34413 0.34537 0.34702 0.36037 0.36531 0.37979 0.40810 0.42336 0.42438 0.43859 0.44794 0.45258 0.45808 0.45834 0.45868 0.45882 0.46098 0.47689 0.50336 0.50574 0.51771 0.52531 0.52980 0.53828 0.55487 0.56429 0.62474 RFO step: Lambda=-1.92806264D-07. 1 2 3 0.00177469 0.00000438 0.00000000 0.00000440 0.00000023 0.00000023 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 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 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 2.77058 2.82635 2.77546 1.87609 2.77246 1.87086 2.80708 2.64575 2.67339 2.54182 2.66402 2.57618 2.60218 2.58240 2.60935 2.59146 1.92283 1.92213 2.60711 1.91892 1.91882 2.94468 2.08557 2.93749 2.92112 2.08108 2.08203 2.07909 2.89672 2.08247 2.09686 2.10154 2.68512 2.05444 2.69602 1.88140 1.88869 1.91161 2.19609 2.21829 1.86337 1.82044 1.94660 2.06443 2.08412 2.08332 2.11551 2.08125 2.07604 2.12563 1.90415 1.86175 1.86161 1.97005 1.88817 1.97404 1.96055 1.93786 1.81545 1.80282 1.97011 1.98193 1.82121 1.92676 1.95695 1.95111 1.92979 1.87911 1.78463 1.97772 1.83677 1.98682 1.95775 1.91240 1.86680 1.94229 1.93597 1.93736 1.88328 1.89745 2.23848 1.83233 2.21238 1.96515 2.10933 2.20834 1.94324 2.31142 2.02850 2.07773 2.08508 2.12037 2.22938 2.03616 2.01764 -1.76289 0.37019 2.48456 -0.65427 1.49161 -2.70238 -1.10958 0.89937 3.03741 -3.06767 -0.94891 1.16595 3.07863 1.01220 -1.18579 -0.18990 -2.25633 1.82887 -0.08988 3.05274 -3.12583 0.01680 -3.05652 0.11216 -0.02233 -3.13684 0.01726 3.12992 -0.00599 3.12826 -3.14079 -0.00045 0.00139 3.14144 -3.13883 0.00099 -0.00173 3.14139 3.12714 -0.01264 0.00907 -3.13072 0.01459 -3.12836 3.13229 -0.01065 0.06397 -2.03491 2.15314 2.15499 0.05610 -2.03903 -1.97714 2.20716 0.11203 1.63801 -2.56270 -0.46938 -0.45144 1.63104 -2.55882 -2.59913 -0.51666 1.57666 -1.43543 2.70804 0.52401 0.66954 -1.47017 2.62899 2.80937 0.66966 -1.51437 1.07894 -1.04292 -3.12035 3.10872 0.98685 -1.09058 -0.96648 -3.08835 1.11741 -0.00713 3.14051 3.13548 -0.00007 -3.13417 0.00561 -0.00020 3.13958 0.00007 -0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00006 0.00002 -0.00004 -0.00007 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00007 0.00001 -0.00004 0.00000 -0.00004 -0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00002 0.00007 0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 0.00006 0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00023 0.00000 0.00008 -0.00014 0.00001 0.00009 0.00004 0.00005 0.00004 0.00004 -0.00001 0.00009 0.00000 0.00011 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00010 -0.00003 -0.00007 0.00014 0.00003 0.00003 -0.00003 0.00000 0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00006 0.00004 0.00004 0.00018 0.00000 0.00015 0.00000 -0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00011 0.00007 -0.00009 -0.00004 -0.00004 0.00011 0.00008 -0.00012 0.00011 -0.00014 -0.00006 -0.00010 -0.00003 0.00001 0.00001 0.00016 0.00001 0.00015 0.00015 0.00000 -0.00006 -0.00022 0.00002 0.00008 0.00003 -0.00005 -0.00003 -0.00006 -0.00007 0.00000 0.00007 0.00000 -0.00003 0.00006 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00002 -0.00050 -0.00044 -0.00044 0.00008 0.00017 0.00008 -0.00215 -0.00225 -0.00231 0.00222 0.00222 0.00222 -0.00010 -0.00010 -0.00003 0.00162 0.00162 0.00169 0.00138 0.00111 -0.00007 -0.00033 -0.00097 -0.00184 0.00048 -0.00039 -0.00040 0.00052 0.00018 -0.00008 -0.00029 0.00003 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-0.00125 0.00076 0.00075 0.00003 0.00001 -0.00061 -0.00087 0.00019 -0.00007 -0.00031 -0.00004 0.00031 -0.00014 -0.00014 -0.00013 -0.00006 0.00004 0.00025 -0.00016 0.00021 0.00011 -0.00051 -0.00010 0.00004 0.00045 0.00006 0.00015 -0.00028 -0.00019 0.00014 0.00000 -0.00022 -0.00012 -0.00026 -0.00049 0.00009 -0.00005 -0.00027 -0.00024 -0.00017 0.00013 -0.00022 -0.00015 0.00015 -0.00023 -0.00016 0.00014 0.00045 0.00053 0.00061 0.00020 0.00028 0.00036 0.00040 0.00048 0.00056 0.00222 0.00224 0.00209 0.00218 0.00219 0.00205 0.00236 0.00238 0.00224 -0.00020 0.00017 -0.00022 0.00016 0.00047 0.00006 0.00000 -0.00042 2.77088 2.82623 2.77556 1.87613 2.77239 1.87084 2.80712 2.64587 2.67340 2.54175 2.66410 2.57619 2.60224 2.58242 2.60946 2.59145 1.92283 1.92214 2.60706 1.91892 1.91883 2.94454 2.08555 2.93750 2.92105 2.08106 2.08203 2.07905 2.89681 2.08252 2.09683 2.10152 2.68501 2.05442 2.69602 1.88142 1.88858 1.91177 2.19651 2.21798 1.86333 1.82044 1.94657 2.06438 2.08418 2.08330 2.11545 2.08132 2.07604 2.12556 1.90397 1.86172 1.86163 1.97002 1.88829 1.97413 1.96026 1.93791 1.81553 1.80293 1.97027 1.98181 1.82111 1.92680 1.95676 1.95126 1.92962 1.87936 1.78449 1.97758 1.83691 1.98715 1.95791 1.91205 1.86657 1.94239 1.93582 1.93738 1.88361 1.89739 2.23847 1.83233 2.21239 1.96518 2.10922 2.20843 1.94326 2.31134 2.02857 2.07773 2.08507 2.12038 2.22939 2.03619 2.01761 -1.76275 0.37017 2.48464 -0.65432 1.49179 -2.70260 -1.11248 0.89646 3.03442 -3.06069 -0.94200 1.17275 3.07648 1.01023 -1.18795 -0.19113 -2.25739 1.82762 -0.08912 3.05349 -3.12580 0.01682 -3.05714 0.11129 -0.02214 -3.13691 0.01696 3.12988 -0.00568 3.12811 -3.14093 -0.00058 0.00133 3.14148 -3.13858 0.00084 -0.00152 3.14150 3.12663 -0.01275 0.00910 -3.13027 0.01465 -3.12821 3.13201 -0.01085 0.06412 -2.03491 2.15292 2.15487 0.05584 -2.03952 -1.97705 2.20711 0.11175 1.63777 -2.56287 -0.46924 -0.45166 1.63089 -2.55867 -2.59936 -0.51682 1.57681 -1.43498 2.70858 0.52462 0.66974 -1.46989 2.62934 2.80977 0.67015 -1.51381 1.08117 -1.04069 -3.11825 3.11090 0.98904 -1.08853 -0.96412 -3.08597 1.11965 -0.00733 3.14068 3.13526 0.00009 -3.13370 0.00567 -0.00020 3.13916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000021 0.008643 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.778108e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 10 13 11 28 14 29 10 15 16 16 17 15 19 18 19 18 30 31 19 32 33 12 20 12 13 21 22 23 14 24 25 26 17 27 18 1.4661 1.4956 1.4687 0.9928 1.4671 0.99 1.4854 1.4001 1.4147 1.3451 1.4097 1.3633 1.377 1.3665 1.3808 1.3713 1.0175 1.0171 1.3796 1.0154 1.0154 1.5583 1.1036 1.5545 1.5458 1.1013 1.1018 1.1002 1.5329 1.102 1.1096 1.1121 1.4209 1.0872 1.4267 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 10 11 14 10 10 15 16 15 18 18 18 30 19 19 32 1 1 1 4 4 12 2 2 2 12 12 13 10 10 10 11 11 22 1 1 1 11 11 14 3 3 3 13 13 25 4 4 6 4 4 5 5 5 15 7 7 8 6 6 7 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 28 29 15 16 16 17 19 19 30 31 31 32 33 33 4 12 20 12 20 20 12 13 21 13 21 21 11 22 23 22 23 23 11 14 24 14 24 24 13 25 26 25 26 26 6 17 17 5 27 27 15 18 18 8 17 17 7 9 9 107.7964 108.2141 109.527 125.8268 127.0985 106.7631 104.3038 111.532 118.2833 119.411 119.3653 121.2097 119.2471 118.9486 121.7897 109.1 106.6703 106.6627 112.8754 108.1842 113.1039 112.3312 111.0312 104.0177 103.2939 112.8789 113.5565 104.3474 110.395 112.1251 111.7902 110.569 107.6649 102.2515 113.3152 105.2392 113.8361 112.1708 109.5726 106.9596 111.285 110.9231 111.0027 107.9042 108.7157 128.2555 104.9845 126.76 112.5947 120.8558 126.5287 111.3397 132.4348 116.2242 119.0453 119.4665 121.4881 127.7338 116.6636 115.6025 -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 = 0.0001|-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 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 13 13 13 10 10 10 28 28 28 29 29 29 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 30 30 31 31 32 32 33 33 1 1 1 4 4 4 20 20 20 2 2 2 13 13 13 21 21 21 2 2 2 12 12 12 21 21 21 1 1 1 11 11 11 24 24 24 4 4 6 6 5 5 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 4 12 20 11 14 24 12 13 21 13 25 26 1 12 20 1 12 20 6 17 6 17 5 27 5 27 4 27 15 18 4 17 7 9 8 17 6 9 7 17 7 17 6 7 6 7 11 22 23 11 22 23 11 22 23 10 22 23 10 22 23 10 22 23 1 14 24 1 14 24 1 14 24 3 25 26 3 25 26 3 25 26 5 18 5 18 7 8 7 -101.0059 21.2104 142.3547 -37.4867 85.4628 -154.8348 -63.5741 51.5301 174.0307 -175.7644 -54.3687 66.804 176.3926 57.9948 -67.9405 -10.8804 -129.2782 104.7865 -5.15 174.9093 -179.0966 0.9627 -175.1258 6.4261 -1.2796 -179.7277 0.9889 179.331 -0.3434 179.2359 -179.9542 -0.0258 0.0798 179.9915 -179.8416 0.057 -0.0993 179.9883 179.1721 -0.7244 0.5196 -179.3769 0.8357 -179.2418 179.4671 -0.6103 3.6653 -116.592 123.3657 123.4718 3.2145 -116.8278 -113.2818 126.461 6.4187 93.8512 -146.8318 -26.8933 -25.8654 93.4516 -146.6099 -148.9193 -29.6023 90.3362 -82.2441 155.1595 30.0238 38.3619 -84.2345 150.6298 160.9652 38.3688 -86.7669 61.8189 -59.7551 -178.7828 178.1163 56.5423 -62.4854 -55.3753 -176.9493 64.023 -0.4084 179.9377 179.6497 -0.0042 -179.5746 0.3215 -0.0114 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.14539999999988 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,8,9,5,7,6,4,3,2,1/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:33OOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s16;s2;s3;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087205 0.000000 2.795550 4.758954 0.000000 2.372253 4.361246 4.668745 0.000000 4.120040 6.519716 5.582852 2.232912 0.000000 4.325165 5.228314 6.961393 2.429798 3.567756 0.000000 6.272103 7.615103 8.614649 4.022946 3.698757 2.440493 0.000000 6.847116 8.849093 8.601640 4.617917 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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 1.13233 0.85933 0.94451 0.90997 0.94829 1.25210 1.23886 0.13936 0.39909 0.39657 1.13227 0.85951 0.94243 0.90135 1.28291 1.10142 1.08708 0.47041 0.35704 0.28435 1.13229 0.85951 0.94440 0.90339 1.31866 1.01921 1.12702 0.47933 0.22683 0.40415 1.15912 0.83095 0.83145 0.68276 0.98798 1.00195 1.14144 0.06397 0.04576 0.40895 1.15969 0.83036 0.88087 0.74149 0.93339 1.12344 0.89265 -0.07182 0.26621 0.29245 1.15959 0.83048 0.87447 0.70792 0.97469 1.05466 0.95652 0.01276 0.18005 0.31271 1.15957 0.83054 0.87316 0.69943 1.13167 0.91222 0.94437 0.29526 -0.08455 0.31220 1.15906 0.83136 0.81772 0.74963 0.97892 0.97420 1.19473 0.19261 0.19574 0.53848 1.15908 0.83137 0.81995 0.72977 0.98651 0.95349 1.20595 0.17109 0.19873 0.55242 1.17438 0.81409 0.75167 0.53843 0.78012 0.86699 0.91307 -0.01823 0.14753 0.12216 1.17436 0.81407 0.74604 0.53236 0.92697 0.76337 0.89821 0.13066 0.01450 0.14878 1.17421 0.81413 0.73045 0.60777 0.87351 0.95147 0.88652 0.08486 0.30869 0.09422 1.17438 0.81395 0.74993 0.53298 0.77886 0.90708 0.89921 -0.00083 0.09314 0.15853 1.17433 0.81419 0.74768 0.59709 0.95726 0.83557 0.83333 0.21995 0.08980 0.11219 1.17419 0.81398 0.77107 0.21289 0.85406 0.93790 0.84993 -0.03056 0.06363 0.20293 1.17431 0.81415 0.77596 0.43337 0.95421 0.82408 0.83139 0.12224 0.12274 0.20702 1.17405 0.81398 0.75304 0.31992 0.92967 0.87292 0.90743 -0.03927 0.16505 0.24840 1.17440 0.81406 0.77687 0.24969 0.92017 0.86071 0.77520 0.17220 -0.07701 0.16859 1.17440 0.81431 0.78118 0.23914 0.88097 0.85920 0.79894 0.23765 0.06458 0.18915 0.52187 0.21790 0.52123 0.21585 0.51417 0.25203 0.50950 0.19619 0.51591 0.20307 0.52296 0.27711 0.52233 0.27386 0.51383 0.20520 0.49797 0.14306 0.49956 0.15194 0.49023 0.17094 0.49285 0.18760 0.49403 0.18978 0.49344 0.18697 -1.2286 -0.1984 -2.6674 2.9434 -91.6013 -104.4968 -113.4621 9.0144 9.3260 8.6783 11.5854 -1.3101 -10.2753 9.0144 9.3260 8.6783 51.2464 -12.2219 0.3425 53.3841 -70.7771 -38.9418 -3.4766 10.1422 7.5524 -16.2386 -5104.1732 -1435.7488 -282.4813 168.9446 119.2552 246.7361 55.7020 -0.1599 -12.0255 -943.9862 -1060.1269 -321.1402 131.3767 2.5324 -43.2596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14539999999988 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,8,9,5,7,6,4,3,2,1/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:33OOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s16;s2;s3;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.031175 0.000000 2.924385 4.868221 0.000000 2.404442 4.637543 3.877099 0.000000 4.172081 6.782259 4.346297 2.296259 0.000000 4.524324 5.687151 6.145058 2.486407 3.653275 0.000000 6.483088 8.059157 7.455500 4.104296 3.778499 2.475900 0.000000 6.988787 9.180230 7.238480 4.678360 3.096865 4.244337 2.359595 0.000000 6.839905 7.576478 8.383901 4.812240 5.489606 2.346181 2.335891 4.695305 0.000000 1.466127 3.262435 3.896037 1.485445 3.724589 3.118187 5.252054 6.121513 5.402352 0.000000 2.368037 1.468712 3.823573 3.573436 5.596384 4.763334 6.983156 7.965214 6.763433 2.458651 0.000000 2.426610 2.511648 4.371840 2.536590 4.731346 3.246873 5.563772 6.775410 5.248664 1.558257 1.554455 0.000000 1.495638 2.485177 2.411258 3.250581 4.912037 5.156590 7.126571 7.659033 7.385287 2.393085 1.545788 2.431222 0.000000 2.530106 3.818716 1.467122 3.391394 4.443780 5.330808 6.903275 7.116211 7.497430 3.181850 2.579594 3.192549 1.532876 0.000000 3.755214 5.579772 5.068717 1.400068 2.337557 1.363258 2.728094 3.694714 3.533764 2.569322 4.506582 3.177177 4.486678 4.487341 0.000000 2.840125 5.566112 3.359939 1.414699 1.345073 3.593710 4.526926 4.347817 5.777744 2.596741 4.450147 3.749105 3.657910 3.408254 2.259221 0.000000 4.580752 6.780776 5.261141 2.237831 1.409737 2.489169 2.412661 2.441261 4.101736 3.685266 5.611697 4.442832 5.308241 4.988312 1.420904 2.175670 0.000000 5.960175 7.960284 6.590685 3.571144 2.595555 2.873324 1.366548 1.371341 3.588669 4.942389 6.794079 5.515995 6.642814 6.267537 2.417830 3.587119 1.426670 0.000000 5.835422 7.025363 7.208038 3.626167 4.110677 1.377013 1.380809 3.612379 1.379623 4.464760 6.069209 4.569967 6.448650 6.453938 2.265524 4.459203 2.722746 2.358447 0.000000 2.072550 3.582934 4.814335 2.108977 4.219864 3.245908 5.421644 6.428967 5.381218 1.103637 3.186651 2.235137 3.247536 4.222635 2.917726 3.189984 4.069835 5.226612 4.557608 0.000000 3.354095 2.038000 4.139548 4.297390 6.162616 5.247270 7.356386 8.364276 7.067383 3.397521 1.101260 2.227149 2.227758 2.748372 5.078420 5.123559 6.128675 7.220794 6.454482 4.196534 0.000000 3.149666 3.402505 4.483339 2.542812 4.448548 2.830400 4.939667 6.181130 4.697326 2.199690 2.213980 1.101762 2.978637 3.222928 2.831465 3.701042 4.007212 4.941934 4.007877 2.997471 2.447601 0.000000 3.211447 2.579892 5.435891 3.267069 5.511476 3.327390 5.776646 7.285063 5.023983 2.220364 2.197387 1.100207 3.344468 4.259753 3.646546 4.601325 5.029646 5.956696 4.603976 2.408393 2.777704 1.777638 0.000000 2.077924 2.586886 2.611605 4.219759 5.770344 6.202450 8.188557 8.636637 8.439585 3.279336 2.211222 3.376238 1.101993 2.166998 5.516433 4.479091 6.294651 7.661626 7.513095 3.949053 2.777193 4.024115 4.146514 0.000000 2.808812 4.243632 2.136723 2.781169 3.713891 4.487035 5.898130 6.151105 6.572029 2.950742 2.826063 2.912697 2.190933 1.109611 3.647919 2.872112 4.092583 5.290149 5.508175 4.049399 2.951172 2.613511 4.001413 3.096468 0.000000 3.463726 3.971778 2.134128 4.384725 5.420043 6.082323 7.654615 7.925924 8.121563 4.083224 2.825570 3.737803 2.152809 1.112088 5.369552 4.471187 5.893600 7.091120 7.169682 5.120500 2.574320 3.676813 4.727528 2.504123 1.805513 0.000000 2.540372 5.463931 2.617615 2.181955 2.175308 4.579714 5.611140 5.271332 6.822179 2.881701 4.432581 4.089184 3.315524 3.055979 3.288799 1.087165 3.239387 4.629386 5.524022 3.494063 5.136419 4.212958 5.012522 3.928791 2.860311 4.142015 0.000000 2.669045 0.992782 4.926434 4.468796 6.620099 5.664240 8.045475 9.109620 7.632090 3.006327 2.013518 2.713881 2.593188 4.090640 5.489271 5.358910 6.677031 7.899295 7.031805 3.083324 2.867127 3.758030 2.733171 2.597655 4.537441 4.454036 5.204308 0.000000 3.804000 5.724845 0.990014 4.320783 4.343038 6.476801 7.504674 7.056188 8.620116 4.603552 4.577017 5.027379 3.284797 2.025724 5.352861 3.616846 5.326091 6.559175 7.409479 5.563964 4.747389 4.948790 6.120049 3.548126 2.378917 2.450496 2.957894 5.852344 0.000000 6.918808 9.328747 6.874897 4.762547 2.791605 4.839995 3.279358 1.017520 5.602047 6.243408 8.088923 7.028855 7.590482 6.952214 4.036068 4.130322 2.636985 2.070355 4.425261 6.604502 8.511390 6.490239 7.650624 8.502790 6.056996 7.784132 4.913600 9.227880 6.618782 0.000000 7.934411 10.011978 8.220240 5.584103 4.111595 4.811152 2.552284 1.017149 4.777227 6.992805 8.806493 7.560449 8.589938 8.047258 4.487092 5.346143 3.355966 2.069584 3.924993 7.255355 9.165657 6.916405 7.992782 9.589167 7.049772 8.818050 6.284679 9.962571 8.015326 1.772716 0.000000 6.739984 7.100064 8.506708 4.970450 6.028677 2.517424 3.264179 5.611892 1.015448 5.280000 6.435625 4.940773 7.235930 7.510765 3.857935 6.107972 4.701428 4.420943 2.074469 5.184553 6.726008 4.488127 4.523530 8.254564 6.664056 8.083249 7.095157 7.175981 8.832979 6.475648 5.761085 0.000000 7.791236 8.582704 9.212312 5.675409 6.068627 3.268917 2.493455 4.738167 1.015398 6.368177 7.744159 6.240616 8.337354 8.365385 4.334365 6.523135 4.658973 3.855863 2.071352 6.347598 8.009942 5.638959 6.032218 9.402507 7.397110 8.977308 7.592806 8.647010 9.382480 5.717481 4.601033 1.774408 0.000000 0.6728490 0.2390372 0.1893518 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= 210 210 211 211 211 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9053 LenP2D= 29679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.33D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -942.144696517739 -942.167114581914 -0.022418064175 -942.415103399005 -0.247988817091 -942.419861646321 -0.004758247317 -942.452434253723 -0.032572607402 -942.455275666622 -0.002841412899 -942.455524927761 -0.000249261140 -942.455544589089 -0.000019661327 -942.455548612601 -0.000004023513 -942.455537312402 0.000011300200 -942.455537657162 -0.000000344760 -942.455537663450 -0.000000006288 -942.455537776190 -0.000000112740 -942.455537784387 -0.000000008196 -942.455537785244 -0.000000000857 -942.455537785305 -0.000000000061 -942.455537785322 -0.000000000016 -942.455537785 17 9.396335877066e+02 -5.169250752468e+03 1.804487806138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.83351479e-01 -7.80461241e-02 -1.04942670e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011168007 -0.012875236 0.016353082 -0.019598036 0.030365632 -0.003882666 -0.001525815 -0.010293510 0.030139920 -0.028752588 0.014790286 0.005210859 0.010284513 -0.037556430 -0.006070683 -0.010343418 0.011766108 0.001583074 0.015799817 -0.009783892 -0.002103015 -0.013275639 0.026363063 0.003948272 -0.008649422 -0.022146544 -0.002985244 0.020699862 0.006828473 0.002716212 0.000578175 -0.000141533 -0.003775806 0.009012923 -0.006973115 -0.014736689 -0.020320721 -0.020557938 -0.008752167 -0.002030916 0.007594332 -0.008633301 -0.006157994 0.022730599 0.005318583 -0.023679541 -0.022130147 -0.005670773 0.006379459 -0.009406368 -0.001709449 0.038502567 -0.028437921 -0.005035991 0.022504127 0.048567986 0.006452116 0.009291417 0.007807361 0.000619658 -0.004948488 0.002018629 -0.001358514 0.003841792 -0.005410173 -0.003190263 -0.001709985 0.004158689 -0.001495135 -0.007184594 0.002632891 0.001139628 0.009098325 0.005008363 -0.012793235 -0.007990301 0.009487952 -0.008882009 -0.003094516 -0.001125952 0.002520166 0.007413028 0.003696995 0.015031824 -0.006200369 -0.016233938 -0.000270086 -0.005175793 -0.003729596 -0.000222845 0.005407213 0.001958608 0.000224529 -0.003744261 0.002344647 0.000537128 0.004401173 -0.001318321 -0.000227181 0.048567986 0.013499547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.483874670698 -942.483901299522 -0.000026628824 -942.483900832599 0.000000466923 -942.483901761969 -0.000000929370 -942.483901784932 -0.000000022963 -942.483901795577 -0.000000010645 -942.483901795973 -0.000000000396 -942.483901796032 -0.000000000059 -942.483901796036 -0.000000000004 -942.483901796 9 9.383365596184e+02 -5.181098839801e+03 1.811456782110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787800 -18.773483 -18.768580 -14.055137 -14.016245 -14.006735 -13.993297 -13.987988 -13.984662 -10.006558 -9.998464 -9.987125 -9.971369 -9.967101 -9.965855 -9.962650 -9.952852 -9.920208 -9.914859 -0.978520 -0.943220 -0.939518 -0.931180 -0.904829 -0.860773 -0.819400 -0.806281 -0.784307 -0.726399 -0.705632 -0.681402 -0.634063 -0.601190 -0.583034 -0.570791 -0.555980 -0.532738 -0.516362 -0.497642 -0.494047 -0.476688 -0.468169 -0.457936 -0.443225 -0.428545 -0.425568 -0.421489 -0.413800 -0.402497 -0.392777 -0.386451 -0.383247 -0.373531 -0.357091 -0.338972 -0.333725 -0.325264 -0.309705 -0.292703 -0.283259 -0.263985 -0.261976 -0.248165 -0.235653 -0.232257 -0.228569 -0.222737 -0.208594 -0.196002 -0.174139 -0.043001 -0.019180 0.006206 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1.197044 1.216694 1.252964 1.275421 1.294088 1.312796 1.382954 1.417626 1.459298 1.491196 1.507243 1.594561 1.661132 1.688153 1.784215 22.351806 22.419883 22.455911 22.511838 22.517238 22.557534 22.589526 22.608486 22.646627 22.726558 31.458268 31.474120 31.508794 31.547591 31.563772 31.587108 41.465257 41.508144 41.537229 29.117264 29.118971 29.118113 22.043874 22.045866 22.046078 22.047440 22.046196 22.046330 15.960470 15.958927 15.956641 15.959525 15.953185 15.957510 15.959026 15.955183 15.951120 15.955352 2.212789 2.005517 2.540782 2.451451 1.881108 1.935228 2.010353 2.019823 2.108793 1.738223 1.691867 1.885257 1.754014 1.737379 1.745650 1.658280 1.614644 1.542922 1.482813 1.571862 1.354238 1.460387 1.570067 1.523029 1.533899 1.484908 1.529478 1.576248 1.713462 1.326749 1.626123 1.429683 1.546015 1.580047 1.339872 1.338490 1.400826 1.393808 2.048461 2.188653 2.207617 1.889813 1.600855 2.196986 2.036271 1.963370 2.048597 2.120084 1.757316 1.924487 1.672614 1.850057 1.901873 1.927629 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2.749962 2.834042 2.836950 3.064638 2.991232 3.580126 3.604845 3.597152 3.933330 3.695712 4.014519 4.241584 4.673783 4.807901 5.182377 57.405813 57.413251 57.402986 57.399684 57.403605 57.400368 57.401511 57.393155 57.374391 57.395328 80.070338 80.073405 80.071533 80.070831 80.070792 80.069061 105.852606 105.848838 105.843000 9.383365596184D+02 PT6288.500S 2017-06-28T16:39:22.000+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 O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.220407 -0.418768 -0.414798 -0.154329 -0.048750 -0.063847 -0.073876 -0.632442 -0.608364 -0.090216 -0.149298 -0.525833 -0.107240 -0.381377 0.149981 -0.259471 -0.145195 0.165122 -0.039519 0.260229 0.262925 0.233791 0.294312 0.281023 0.199925 0.203813 0.280971 0.358968 0.348502 0.338827 0.319555 0.316194 0.319590 0.00000 -14.00674 -13.99330 -13.98799 -13.98466 -10.00656 -9.99846 -9.98713 -9.97137 -9.96710 -9.96586 -9.96265 -9.95285 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0.37523 0.03055 0.16810 0.39456 0.52377 -0.28908 -0.21255 -0.02160 -0.23517 -1.14691 -0.18548 -1.08439 0.74406 -0.50077 -0.24975 -0.06108 -0.03679 0.19684 -0.07623 -0.25131 0.23280 0.22497 -0.18802 -0.02454 0.08573 0.22136 -0.30731 0.14152 -0.27552 0.03490 0.20554 0.11972 0.48871 -0.47095 0.05386 -0.33186 -0.26917 0.16659 0.35683 -0.03453 0.00167 -0.00266 -0.03061 -0.00519 0.03183 -0.02629 -0.00739 0.00066 0.01133 0.00089 -0.00777 0.01695 -0.01944 -0.00614 0.00547 -0.00169 0.01572 -0.02926 0.00125 0.00321 -0.00433 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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 1.13245 0.85927 0.95141 0.91860 1.00808 1.27078 1.11622 0.21993 0.42937 0.34176 1.13236 0.85944 0.94773 0.91154 1.23917 1.18582 1.01005 0.47245 0.44023 0.22989 1.13236 0.85948 0.94520 0.92280 1.32488 0.95175 1.15655 0.51464 0.20287 0.43306 1.15923 0.83090 0.82916 0.72084 0.98588 0.98025 1.11496 0.12511 0.08569 0.39319 1.15982 0.83027 0.88630 0.77562 0.90782 1.10898 0.88509 -0.02533 0.28752 0.27302 1.15964 0.83045 0.87303 0.73816 0.94984 1.06030 0.94985 0.01906 0.21762 0.29328 1.15962 0.83052 0.87320 0.71835 1.10849 0.89648 0.96112 0.31524 -0.07419 0.32678 1.15905 0.83135 0.81908 0.74441 0.99827 0.97904 1.17982 0.21696 0.19256 0.50316 1.15906 0.83137 0.82114 0.72369 1.00301 0.96674 1.18710 0.19922 0.18783 0.51444 1.17449 0.81405 0.75203 0.55626 0.73194 0.82410 0.95803 0.02227 0.07827 0.16190 1.17447 0.81407 0.74325 0.55651 0.83259 0.80005 0.90834 0.06150 0.03421 0.21632 1.17428 0.81417 0.72865 0.63085 0.87416 0.92770 0.87654 0.07983 0.24295 0.16743 1.17448 0.81392 0.74992 0.55519 0.88398 0.89867 0.76011 0.16763 0.03102 0.07175 1.17439 0.81424 0.74239 0.62567 0.95601 0.75348 0.88315 0.21809 0.04672 0.14666 1.17428 0.81405 0.76685 0.25700 0.83506 0.92426 0.83566 -0.02675 0.06698 0.18676 1.17443 0.81413 0.77816 0.46616 0.94569 0.78733 0.82761 0.10606 0.11409 0.20975 1.17416 0.81405 0.74676 0.38166 0.90355 0.85748 0.89536 -0.01426 0.14500 0.23222 1.17441 0.81406 0.77824 0.24704 0.90643 0.85890 0.78292 0.16600 -0.08120 0.17491 1.17444 0.81433 0.78177 0.23964 0.86701 0.86061 0.79674 0.21987 0.08571 0.18423 0.51745 0.21511 0.51728 0.23822 0.50938 0.23059 0.50834 0.21937 0.51208 0.20424 0.51444 0.26225 0.51280 0.27752 0.50422 0.17972 0.48577 0.16396 0.48767 0.15864 0.48712 0.17042 0.48851 0.18695 0.49052 0.18716 0.48961 0.18378 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 O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.247873 -0.428674 -0.443617 -0.225216 -0.089104 -0.091229 -0.115608 -0.623698 -0.593594 -0.073341 -0.141310 -0.516548 -0.106665 -0.360787 0.165826 -0.223382 -0.135971 0.178289 -0.024351 0.267434 0.244493 0.260031 0.272296 0.283678 0.223308 0.209676 0.316058 0.350275 0.353686 0.342455 0.324542 0.322318 0.326607 0.00000 5.04429292e-01 1.11817914e-01 -1.02734647e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2821 0.2842 -2.6113 2.9229 -106.5342 -103.2991 -108.9994 4.0331 2.8221 7.2787 -0.2566 2.9784 -2.7218 4.0331 2.8221 7.2787 168.7542 -6.4063 -7.4226 84.3694 -36.5710 -30.3707 -4.3371 10.5884 -17.6894 -32.5544 -4900.3383 -1543.3446 -388.0713 191.0862 3.7382 292.0445 109.3286 95.3120 79.7276 -980.6143 -871.1385 -329.2517 84.3058 -20.5818 47.5359 0 -942.4839018 6.34E-9 3.249E-5 -0.1907745,2.2143933,-2.0236189,2.9985391,2.0981312,5.4115282 C01 [X(C10H14N6O3)] 0.5044293 0.1118179 -1.0273465 @ -0.000041387 -0.000057562 -0.000006077 0.000017892 0.000075628 0.000036198 -0.000071751 -0.000036816 -0.000016584 -0.000023324 0.000030982 -0.000012861 -0.000071665 0.000026185 0.000032843 0.000001374 0.000013368 0.000008501 0.000023435 0.000005915 0.000023630 -0.000007742 -0.000013674 -0.000002216 -0.000003667 -0.000006220 0.000017966 0.000058667 0.000049388 -0.000030824 0.000016580 -0.000089176 0.000003030 0.000047732 -0.000004582 0.000014509 -0.000043320 0.000113947 -0.000006725 0.000018700 0.000037916 -0.000034650 0.000068245 -0.000078052 0.000008766 0.000045532 -0.000011575 -0.000006890 0.000013780 0.000091274 -0.000041379 -0.000045720 -0.000017616 0.000001369 -0.000031566 -0.000023283 -0.000035474 0.000002300 0.000006231 -0.000006020 -0.000004479 -0.000004662 0.000021524 0.000007885 -0.000006156 0.000002218 -0.000019109 -0.000008402 0.000035669 0.000006940 -0.000030395 0.000002612 -0.000001289 -0.000026147 -0.000002702 0.000021669 -0.000025001 0.000012736 -0.000028870 0.000000968 -0.000034594 -0.000008056 -0.000027356 -0.000021751 0.000030569 0.000020745 0.000016312 0.000006077 -0.000003415 -0.000000258 -0.000002605 -0.000006844 0.000004723 0.000013682 0.000001342 0.000006100 0.000003494 0.000003048 0.000010297 252.14539999999988 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,8,9,5,7,6,4,3,2,1/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:33OOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s16;s2;s3;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000097188 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H14N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14539999999988 0 1 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,8,9,5,7,6,4,3,2,1/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:33OOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s16;s2;s3;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24810.inp" -scrdir="/scratch/" chk=000097188-Freq.chk nprocshared=4 mem=3GB #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 000097188 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000325 0.000073 0.086213 0.030104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.823978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1488.8216370357 218 512 218 70 70 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 33 33 33 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 0 252.14539999999988 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,8,9,5,7,6,4,3,2,1/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:33OOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s16;s2;s3;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.031175 0.000000 2.924384 4.868221 0.000000 2.404442 4.637542 3.877099 0.000000 4.172081 6.782259 4.346298 2.296259 0.000000 4.524324 5.687151 6.145057 2.486406 3.653274 0.000000 6.483087 8.059156 7.455499 4.104295 3.778498 2.475899 0.000000 6.988787 9.180230 7.238479 4.678360 3.096864 4.244337 2.359596 0.000000 6.839905 7.576478 8.383900 4.812239 5.489605 2.346181 2.335891 4.695305 0.000000 1.466127 3.262436 3.896037 1.485445 3.724589 3.118187 5.252053 6.121513 5.402352 0.000000 2.368037 1.468712 3.823572 3.573436 5.596385 4.763334 6.983155 7.965214 6.763433 2.458651 0.000000 2.426610 2.511647 4.371840 2.536591 4.731347 3.246874 5.563772 6.775411 5.248664 1.558257 1.554455 0.000000 1.495638 2.485176 2.411258 3.250582 4.912037 5.156590 7.126571 7.659034 7.385288 2.393085 1.545788 2.431223 0.000000 2.530106 3.818715 1.467122 3.391395 4.443781 5.330808 6.903275 7.116212 7.497430 3.181850 2.579593 3.192549 1.532876 0.000000 3.755214 5.579772 5.068717 1.400068 2.337557 1.363258 2.728093 3.694714 3.533763 2.569322 4.506582 3.177177 4.486678 4.487341 0.000000 2.840126 5.566113 3.359938 1.414700 1.345073 3.593709 4.526926 4.347817 5.777744 2.596741 4.450148 3.749106 3.657911 3.408255 2.259222 0.000000 4.580752 6.780776 5.261141 2.237831 1.409737 2.489168 2.412660 2.441261 4.101735 3.685266 5.611697 4.442833 5.308242 4.988313 1.420904 2.175671 0.000000 5.960174 7.960284 6.590684 3.571143 2.595555 2.873324 1.366548 1.371341 3.588668 4.942388 6.794079 5.515996 6.642814 6.267537 2.417830 3.587119 1.426670 0.000000 5.835421 7.025363 7.208037 3.626166 4.110677 1.377012 1.380809 3.612379 1.379623 4.464759 6.069209 4.569967 6.448650 6.453937 2.265523 4.459203 2.722745 2.358447 0.000000 2.072551 3.582935 4.814334 2.108977 4.219864 3.245907 5.421643 6.428967 5.381218 1.103637 3.186652 2.235137 3.247537 4.222635 2.917726 3.189985 4.069834 5.226612 4.557607 0.000000 3.354095 2.038000 4.139548 4.297390 6.162616 5.247270 7.356386 8.364277 7.067383 3.397522 1.101260 2.227149 2.227758 2.748372 5.078421 5.123560 6.128675 7.220794 6.454483 4.196534 0.000000 3.149666 3.402505 4.483339 2.542812 4.448548 2.830400 4.939667 6.181130 4.697326 2.199690 2.213980 1.101762 2.978637 3.222928 2.831465 3.701043 4.007212 4.941933 4.007877 2.997470 2.447602 0.000000 3.211447 2.579892 5.435891 3.267068 5.511476 3.327390 5.776646 7.285063 5.023982 2.220364 2.197388 1.100207 3.344469 4.259753 3.646546 4.601326 5.029646 5.956695 4.603975 2.408393 2.777704 1.777637 0.000000 2.077925 2.586886 2.611605 4.219760 5.770344 6.202450 8.188557 8.636637 8.439585 3.279336 2.211222 3.376239 1.101993 2.166998 5.516434 4.479092 6.294651 7.661626 7.513095 3.949053 2.777193 4.024115 4.146514 0.000000 2.808812 4.243632 2.136724 2.781169 3.713891 4.487034 5.898129 6.151105 6.572029 2.950742 2.826062 2.912697 2.190933 1.109611 3.647919 2.872113 4.092583 5.290148 5.508174 4.049399 2.951172 2.613511 4.001413 3.096469 0.000000 3.463725 3.971778 2.134128 4.384725 5.420043 6.082323 7.654615 7.925924 8.121563 4.083225 2.825569 3.737803 2.152809 1.112087 5.369553 4.471187 5.893600 7.091120 7.169682 5.120500 2.574320 3.676813 4.727528 2.504123 1.805513 0.000000 2.540372 5.463931 2.617614 2.181956 2.175308 4.579713 5.611139 5.271331 6.822178 2.881700 4.432581 4.089185 3.315524 3.055979 3.288798 1.087164 3.239387 4.629386 5.524021 3.494063 5.136419 4.212958 5.012522 3.928791 2.860311 4.142015 0.000000 2.669045 0.992782 4.926434 4.468796 6.620100 5.664240 8.045475 9.109621 7.632091 3.006328 2.013518 2.713881 2.593188 4.090639 5.489271 5.358911 6.677031 7.899295 7.031805 3.083325 2.867127 3.758030 2.733172 2.597655 4.537441 4.454036 5.204309 0.000000 3.804000 5.724845 0.990014 4.320784 4.343039 6.476801 7.504674 7.056189 8.620116 4.603552 4.577017 5.027379 3.284797 2.025724 5.352861 3.616846 5.326092 6.559175 7.409479 5.563964 4.747390 4.948791 6.120050 3.548126 2.378918 2.450496 2.957894 5.852344 0.000000 6.918807 9.328747 6.874897 4.762546 2.791605 4.839995 3.279358 1.017520 5.602046 6.243407 8.088922 7.028855 7.590482 6.952214 4.036068 4.130321 2.636984 2.070355 4.425260 6.604501 8.511389 6.490238 7.650623 8.502789 6.056995 7.784132 4.913599 9.227880 6.618782 0.000000 7.934411 10.011978 8.220240 5.584103 4.111594 4.811152 2.552284 1.017149 4.777227 6.992804 8.806493 7.560449 8.589938 8.047258 4.487092 5.346143 3.355966 2.069584 3.924993 7.255355 9.165657 6.916405 7.992782 9.589167 7.049772 8.818050 6.284679 9.962571 8.015327 1.772716 0.000000 6.739984 7.100063 8.506708 4.970449 6.028677 2.517424 3.264179 5.611893 1.015448 5.280000 6.435625 4.940773 7.235930 7.510764 3.857935 6.107972 4.701427 4.420943 2.074470 5.184552 6.726008 4.488127 4.523530 8.254564 6.664055 8.083249 7.095157 7.175981 8.832979 6.475648 5.761084 0.000000 7.791236 8.582703 9.212311 5.675408 6.068626 3.268917 2.493455 4.738167 1.015398 6.368176 7.744160 6.240616 8.337354 8.365385 4.334364 6.523135 4.658972 3.855863 2.071352 6.347597 8.009942 5.638958 6.032217 9.402507 7.397109 8.977308 7.592805 8.647010 9.382480 5.717481 4.601033 1.774408 0.000000 C10H14N6O3 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 0 252.14539999999988 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,19,8,9,5,7,6,4,3,2,1/CRV:3.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:33OOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s16;s2;s3;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6728491 0.2390372 0.1893518 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= 10153 NPrTT= 52444 LenC2= 9053 LenP2D= 29679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.33D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -942.195788425189 -942.201208700800 -0.005420275610 -942.436608215209 -0.235399514410 -942.439239545414 -0.002631330205 -942.480152747351 -0.040913201937 -942.483425598177 -0.003272850826 -942.483785679939 -0.000360081763 -942.483813143846 -0.000027463906 -942.483819152874 -0.000006009028 -942.483886809143 -0.000067656269 -942.483887160774 -0.000000351632 -942.483887179775 -0.000000019001 -942.483887334672 -0.000000154897 -942.483887342718 -0.000000008045 -942.483887343101 -0.000000000383 -942.483887343194 -0.000000000094 -942.483887343183 0.000000000011 -942.483887343198 -0.000000000015 -942.483887343 18 9.383366306832e+02 -5.181098980130e+03 1.811456825068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185714. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.71D+02 1.37D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.28D+02 2.37D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.92D-01 7.45D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.51D-04 1.80D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.04D-07 2.97D-05. 11 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 7.42D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.76D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.177 -3.534 178.744 -13.357 3.882 96.394 356.057 -4.730 355.838 -43.997 15.840 165.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2351.200S 2017-06-28T16:49:27.000+02:00 -18.78780 -18.77348 -18.76858 -14.05513 -14.01624 -14.00673 -13.99330 -13.98800 -13.98466 -10.00656 -9.99847 -9.98713 -9.97137 -9.96711 -9.96585 -9.96265 -9.95285 -9.92021 -9.91485 -0.97853 -0.94322 -0.93952 -0.93118 -0.90483 -0.86077 -0.81940 -0.80628 -0.78430 -0.72639 -0.70563 -0.68140 -0.63406 -0.60119 -0.58303 -0.57079 -0.55598 -0.53274 -0.51636 -0.49764 -0.49405 -0.47669 -0.46817 -0.45794 -0.44323 -0.42855 -0.42557 -0.42149 -0.41380 -0.40250 -0.39278 -0.38645 -0.38325 -0.37353 -0.35709 -0.33897 -0.33372 -0.32526 -0.30971 -0.29270 -0.28326 -0.26399 -0.26198 -0.24817 -0.23565 -0.23226 -0.22857 -0.22274 -0.20859 -0.19600 -0.17414 -0.04300 -0.01918 0.00621 0.01749 0.03410 0.04926 0.06017 0.06811 0.07513 0.08488 0.09398 0.09921 0.11121 0.11315 0.11416 0.12056 0.12551 0.12947 0.13484 0.14313 0.15056 0.15819 0.17287 0.18114 0.19254 0.19827 0.20373 0.20676 0.22299 0.22660 0.23377 0.24610 0.25057 0.25554 0.25969 0.26367 0.27068 0.28971 0.29112 0.30477 0.31355 0.32264 0.33446 0.34419 0.34738 0.35140 0.35477 0.35873 0.36631 0.37221 0.38475 0.39033 0.39150 0.40301 0.40864 0.41331 0.42480 0.42775 0.43405 0.44592 0.45573 0.45992 0.46215 0.47463 0.48863 0.50950 0.52420 0.53790 0.54426 0.55283 0.56560 0.58503 0.59669 0.60976 0.63810 0.64341 0.64679 0.65198 0.67614 0.68357 0.71356 0.72243 0.73503 0.74184 0.77116 0.77568 0.79417 0.81094 0.82973 0.84052 0.84914 0.86088 0.86624 0.88164 0.90548 0.91276 0.93351 0.94490 0.95331 0.96374 0.97352 0.99592 1.00239 1.01919 1.03900 1.05070 1.06464 1.08674 1.09532 1.11475 1.12777 1.13975 1.16473 1.17785 1.19705 1.21670 1.25296 1.27542 1.29408 1.31279 1.38294 1.41762 1.45932 1.49120 1.50729 1.59453 1.66114 1.68816 1.78421 22.35180 22.41989 22.45591 22.51184 22.51724 22.55754 22.58952 22.60849 22.64664 22.72656 31.45827 31.47413 31.50879 31.54759 31.56378 31.58710 41.46525 41.50814 41.53723 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 O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.247909 -0.428649 -0.443630 -0.225297 -0.089108 -0.091245 -0.115512 -0.623698 -0.593556 -0.073293 -0.141297 -0.516429 -0.106694 -0.360743 0.165888 -0.223310 -0.135950 0.178254 -0.024475 0.267426 0.244453 0.259976 0.272273 0.283678 0.223281 0.209677 0.316036 0.350273 0.353689 0.342451 0.324535 0.322311 0.326596 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 O O O N N N N N N C C C C C C C C C C -0.247909 -0.078377 -0.089942 -0.225297 -0.089108 -0.091245 -0.115512 0.043288 0.055350 0.194133 0.103156 0.015820 0.176985 0.072215 0.165888 0.092726 -0.135950 0.178254 -0.024475 0.00000 -5.25187802e-01 2.44682796e-01 9.93086428e-01 2.06177167e+02 -3.53351264e+00 1.78743665e+02 -1.33566339e+01 3.88204325e+00 9.63940914e+01 -5.9054 0.0003 0.0007 0.0009 5.7797 7.8196 19.9634 43.3358 64.9993 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 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 19.7137 43.3163 64.9907 91.1990 99.4696 137.4430 143.7660 184.5444 195.7800 224.5913 235.7511 259.5681 264.1668 287.5616 325.8123 339.5593 347.1742 386.9345 403.5963 414.7955 456.6787 484.9510 486.7903 509.8529 513.5296 540.6987 558.7621 607.2282 628.7693 652.3492 659.3218 692.5576 716.0306 721.1159 758.5560 784.3871 792.1372 801.0790 823.3068 845.6967 902.7571 919.8890 929.2655 965.7510 979.8756 1011.3638 1015.4743 1030.2141 1044.5064 1061.1701 1068.6528 1127.0429 1155.4990 1178.6745 1184.5776 1190.7410 1212.7210 1224.2671 1240.0025 1257.1607 1267.8138 1282.7811 1291.9976 1302.3831 1338.8744 1340.8290 1350.0442 1381.9332 1383.5229 1414.3120 1430.4993 1455.0450 1457.3172 1468.7445 1488.3019 1564.7441 1579.9461 1597.8307 1631.2045 2942.0998 3000.0001 3038.8145 3050.9714 3083.9094 3088.0120 3120.6720 3246.4188 3537.3091 3544.1902 3568.4210 3573.1778 3700.1689 3728.7856 4.9517 5.4879 5.8423 5.2109 4.5360 6.2931 3.6879 3.8387 4.8003 6.4469 1.3410 3.2033 2.9212 3.8335 4.6548 4.3067 3.9336 1.4441 3.7646 1.2103 2.5154 1.2518 5.5232 2.9162 1.0769 1.0618 5.6620 4.1373 4.9006 6.1571 8.7126 3.9623 11.3606 5.6214 4.3379 6.9889 3.8003 6.4643 1.4390 3.1833 3.6212 2.8082 2.4154 5.2521 2.5257 4.2493 3.1345 3.2006 2.9928 2.0154 1.9680 2.0707 1.3148 2.1626 2.4705 1.3437 1.2344 1.3790 1.4100 3.0591 1.5585 3.6052 1.4428 1.5531 2.8611 1.7625 1.2575 2.9018 1.4901 1.4473 3.6742 3.4619 1.2552 1.0808 3.0397 3.0795 3.7797 1.4519 2.4356 1.0574 1.1033 1.0872 1.0636 1.0864 1.0896 1.1031 1.0994 1.0658 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