Gaussian 09 GINC-KIMIK2066 CBGUSER 000064033 EM64L-G09RevD.01 29-May-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 244.16469999999987 0 1 AuxInfo=1/0/N:18,19,16,17,7,8,9,10,13,11,14,15,12,6,3,5,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.2,18.1/rA:35OO1NNNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s3;s3;s4s7;s4s8;s3s5;s2s5;s5s6;s12;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27158.inp" -scrdir="/scratch/" chk=000064033.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 000064033 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 4 31 12 7 8 11 9 10 11 12 13 13 15 9 20 21 10 22 23 24 25 26 27 28 29 14 30 15 16 17 18 32 19 33 19 34 35 1.4531 0.9722 1.2274 1.4674 1.4676 1.4617 1.4664 1.4665 1.4546 1.3975 1.383 1.2922 1.405 1.534 1.0978 1.0932 1.534 1.0968 1.0981 1.0981 1.0971 1.0968 1.098 1.0961 1.0976 1.481 1.1007 1.4015 1.3988 1.3993 1.394 1.0863 1.3961 1.0874 1.3937 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 7 7 8 1 1 9 11 11 12 13 3 3 3 9 9 20 3 3 3 10 10 22 4 4 4 7 7 24 4 4 4 8 8 26 3 3 3 5 5 28 2 2 5 5 5 6 12 12 15 6 6 14 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 8 11 11 9 10 10 12 13 13 15 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 5 14 14 6 30 30 15 16 16 14 17 17 18 32 32 19 33 33 19 34 34 18 35 35 99.4918 110.5696 110.797 110.8008 105.5981 105.5938 110.9097 118.6619 119.7829 121.5553 117.2821 110.8197 111.4666 111.6928 109.9419 104.2918 108.3675 110.7982 109.7001 110.9296 108.1524 110.0031 107.1477 114.1306 108.2021 109.5067 109.2176 109.6225 105.8213 114.1235 109.5524 108.2813 109.5681 109.1439 105.8341 109.1159 110.2313 111.379 108.8669 109.2351 107.9682 125.1712 120.1103 114.7185 125.4121 114.8252 119.7488 118.7695 120.3969 120.8336 122.2626 118.9458 118.7916 119.6433 121.3804 118.9764 120.5571 120.2368 119.2061 120.0714 119.9701 119.9585 120.103 119.92 119.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 31 31 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 1 1 1 10 10 10 1 1 1 9 9 9 12 12 12 13 13 13 11 11 13 13 11 11 12 12 15 15 13 13 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 5 5 12 12 16 16 12 12 15 15 6 6 14 14 14 14 32 32 15 15 33 33 16 16 34 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 10 9 20 21 9 20 21 10 22 23 10 22 23 5 28 29 5 28 29 7 24 25 7 24 25 8 26 27 8 26 27 3 28 29 3 28 29 2 14 2 14 6 30 6 30 5 30 14 17 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 15 16 15 16 6 17 6 17 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -121.2189 121.225 56.8616 -65.9326 172.679 -179.8902 57.3156 -64.0728 -56.8803 -176.2196 65.6014 179.8736 60.5344 -57.6447 60.7496 -179.7466 -59.9221 -176.1356 -56.6318 63.1927 -64.6737 173.5251 58.6298 49.2443 -72.5569 172.5478 64.6491 -58.6133 -173.591 -49.2716 -172.534 72.4883 89.9948 -30.3507 -148.0298 -89.9963 149.6582 31.9791 -0.0268 -179.9545 179.9642 0.0365 179.9682 -1.3982 -0.0226 178.611 -0.0015 -178.5731 0.0078 -179.9813 -53.9059 67.3344 -177.1467 69.7678 -168.9918 -53.473 -174.234 -52.9936 62.5252 53.9516 177.2055 -67.3318 174.2175 -62.5287 52.934 -69.0677 54.1862 169.6489 -179.9612 0.0438 -0.0296 179.9755 0.0085 179.9976 -179.9966 -0.0075 179.9977 -0.0064 0.0029 179.9988 179.9967 -0.0029 0.0072 -179.9924 0.0021 179.9947 -179.9939 -0.0013 -0.0023 179.9992 179.9973 -0.0013 -0.0024 179.9961 -179.995 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 210 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= 10731 NPrTT= 55062 LenC2= 9453 LenP2D= 30863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.79D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00473 0.00593 0.00613 0.00801 0.00909 0.01113 0.01399 0.01584 0.01753 0.01866 0.02000 0.02118 0.02125 0.02136 0.02155 0.02159 0.02170 0.02345 0.02710 0.02918 0.03347 0.04428 0.04587 0.04629 0.05180 0.05397 0.05834 0.06073 0.06473 0.06600 0.06944 0.07948 0.08668 0.08888 0.09052 0.09684 0.09708 0.09816 0.10217 0.12788 0.13781 0.14341 0.15246 0.15773 0.15956 0.15999 0.16010 0.16016 0.16517 0.17476 0.20181 0.21123 0.22003 0.22488 0.22970 0.23970 0.24504 0.24690 0.25037 0.25227 0.27199 0.27922 0.29225 0.31301 0.33461 0.33587 0.33808 0.33903 0.33923 0.33956 0.34011 0.34050 0.34104 0.34112 0.34454 0.34556 0.34966 0.35112 0.35168 0.35251 0.35258 0.35492 0.35694 0.36903 0.37028 0.39767 0.41998 0.43341 0.44709 0.45151 0.45978 0.46115 0.46495 0.47607 0.49455 0.53089 0.66672 0.87536 RFO step: Lambda=-2.21122632D-08. 1 2 3 0.00205925 0.00000184 0.00000000 0.00000134 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.88429 1.87555 2.39855 2.79153 2.79818 2.72842 2.82572 2.83087 2.85484 2.70132 2.63246 2.49667 2.66762 2.92196 2.10777 2.09081 2.91639 2.08539 2.10554 2.09112 2.08389 2.08369 2.09091 2.08445 2.09743 2.78831 2.07185 2.71262 2.68282 2.68818 2.65362 2.06922 2.65368 2.06753 2.69202 2.06945 2.07037 1.76577 1.99444 2.05476 2.05240 1.84279 1.84854 1.92616 2.04704 2.10955 2.12543 2.03395 1.91622 1.95091 1.90992 1.90222 1.89588 1.88772 1.91213 1.88740 1.95088 1.90554 1.90000 1.90745 1.98908 1.84468 1.88443 1.91049 1.93185 1.89974 1.99151 1.88208 1.84545 1.93251 1.91056 1.89797 1.97331 1.92455 1.96785 1.84805 1.83989 1.90422 2.10647 2.18968 1.98701 2.19600 2.01505 2.07211 2.09316 2.09461 2.09542 2.13077 2.07103 2.08138 2.09464 2.06310 2.12545 2.09547 2.05962 2.12809 2.09523 2.09635 2.09160 2.10423 2.09008 2.08888 -2.13819 2.10169 0.96313 -1.15005 3.04243 -2.80325 1.36676 -0.72395 -0.96383 -3.03901 1.14375 2.80165 0.72648 -1.37395 1.71997 -2.49819 -0.36505 -2.06719 -0.00216 2.13097 -1.09573 3.08886 1.05814 0.89437 -1.20422 3.04824 1.08778 -1.06683 -3.09478 -0.89867 -3.05328 1.20196 1.33462 -0.77442 -2.79133 -1.75620 2.41795 0.40104 0.05725 -3.09062 -3.13561 -0.00030 3.08320 -0.06392 -0.00530 3.13076 0.00312 -3.13277 0.00455 -3.14155 -0.92277 1.13848 -3.05068 1.21947 -3.00247 -0.90845 -3.01067 -0.94942 1.14460 0.92569 3.05277 -1.13813 2.98961 -1.16648 0.92580 -1.21249 0.91460 3.00688 -3.14089 -0.00118 0.00733 -3.13614 -0.00991 3.13621 3.13356 -0.00350 -3.13750 0.00297 0.00221 -3.14050 -3.13488 0.00427 0.00234 3.14148 0.00025 3.14129 -3.14018 0.00086 0.00010 3.14060 -3.13894 0.00155 -0.00143 3.14126 3.14072 0.00022 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00007 0.00013 0.00013 -0.00009 -0.00007 -0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00009 0.00006 -0.00001 -0.00014 0.00004 -0.00010 -0.00014 0.00011 0.00018 0.00002 -0.00006 -0.00002 0.00006 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00013 -0.00022 -0.00029 -0.00027 0.00081 0.00073 0.00075 0.00009 0.00016 0.00005 -0.00083 -0.00076 -0.00088 -0.00262 -0.00255 -0.00265 -0.00161 -0.00154 -0.00164 -0.00017 -0.00018 -0.00018 -0.00005 -0.00006 -0.00006 0.00002 -0.00002 -0.00014 -0.00009 -0.00013 -0.00025 -0.00046 -0.00035 -0.00037 -0.00028 -0.00017 -0.00020 0.00049 0.00045 0.00031 0.00027 -0.00036 -0.00034 -0.00018 -0.00016 -0.00002 -0.00004 0.00010 0.00012 0.00031 0.00035 0.00030 0.00032 0.00036 0.00031 0.00039 0.00043 0.00038 0.00000 0.00009 0.00005 0.00007 0.00016 0.00011 -0.00007 0.00001 -0.00003 -0.00023 -0.00024 -0.00019 -0.00020 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 2.88437 1.87557 2.39845 2.79154 2.79799 2.72833 2.82566 2.83072 2.85476 2.70145 2.63247 2.49669 2.66763 2.92197 2.10776 2.09081 2.91649 2.08540 2.10558 2.09112 2.08389 2.08368 2.09092 2.08444 2.09751 2.78833 2.07186 2.71264 2.68279 2.68816 2.65365 2.06923 2.65370 2.06753 2.69200 2.06945 2.07037 1.76579 1.99464 2.05483 2.05273 1.84282 1.84860 1.92624 2.04704 2.10955 2.12543 2.03394 1.91621 1.95088 1.90986 1.90230 1.89586 1.88775 1.91207 1.88753 1.95102 1.90546 1.89994 1.90741 1.98910 1.84472 1.88444 1.91047 1.93183 1.89972 1.99148 1.88217 1.84550 1.93250 1.91041 1.89801 1.97321 1.92441 1.96796 1.84823 1.83991 1.90416 2.10646 2.18974 1.98697 2.19602 2.01505 2.07211 2.09319 2.09457 2.09543 2.13078 2.07104 2.08136 2.09465 2.06313 2.12540 2.09548 2.05963 2.12806 2.09521 2.09634 2.09164 2.10423 2.09005 2.08890 -2.13818 2.10156 0.96291 -1.15034 3.04215 -2.80245 1.36748 -0.72320 -0.96374 -3.03885 1.14380 2.80082 0.72571 -1.37482 1.71735 -2.50073 -0.36770 -2.06880 -0.00370 2.12933 -1.09590 3.08867 1.05796 0.89433 -1.20429 3.04818 1.08780 -1.06685 -3.09492 -0.89876 -3.05340 1.20171 1.33416 -0.77476 -2.79170 -1.75648 2.41778 0.40084 0.05774 -3.09017 -3.13530 -0.00003 3.08284 -0.06427 -0.00548 3.13060 0.00310 -3.13282 0.00466 -3.14142 -0.92246 1.13883 -3.05038 1.21979 -3.00211 -0.90814 -3.01028 -0.94899 1.14498 0.92569 3.05287 -1.13808 2.98968 -1.16633 0.92591 -1.21256 0.91461 3.00685 -3.14113 -0.00142 0.00714 -3.13634 -0.00991 3.13620 3.13358 -0.00350 -3.13747 0.00300 0.00224 -3.14048 -3.13491 0.00424 0.00232 3.14148 0.00023 3.14126 -3.14020 0.00083 0.00012 3.14061 -3.13894 0.00155 -0.00143 3.14127 3.14073 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.007951 0.002060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.188973e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 4 31 12 7 8 11 9 10 11 12 13 13 15 9 20 21 10 22 23 24 25 26 27 28 29 14 30 15 16 17 18 32 19 33 19 34 35 1.5263 0.9925 1.2693 1.4772 1.4807 1.4438 1.4953 1.498 1.5107 1.4295 1.393 1.3212 1.4116 1.5462 1.1154 1.1064 1.5433 1.1035 1.1142 1.1066 1.1027 1.1026 1.1065 1.103 1.1099 1.4755 1.0964 1.4355 1.4197 1.4225 1.4042 1.095 1.4043 1.0941 1.4246 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 7 7 8 1 1 9 11 11 12 13 3 3 3 9 9 20 3 3 3 10 10 22 4 4 4 7 7 24 4 4 4 8 8 26 3 3 3 5 5 28 2 2 5 5 5 6 12 12 15 6 6 14 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 8 11 11 9 10 10 12 13 13 15 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 5 14 14 6 30 30 15 16 16 14 17 17 18 32 32 19 33 33 19 34 34 18 35 35 101.1712 114.2727 117.7293 117.5937 105.5839 105.9137 110.3608 117.287 120.8683 121.7784 116.5368 109.7912 111.7791 109.4302 108.9891 108.6259 108.1583 109.5572 108.14 111.7775 109.1796 108.8622 109.2888 113.9659 105.6926 107.9698 109.4629 110.6871 108.847 114.1051 107.8351 105.7363 110.7246 109.4668 108.7456 113.0624 110.2684 112.7496 105.8856 105.418 109.1037 120.6921 125.4597 113.8472 125.8218 115.4541 118.7234 119.9291 120.012 120.0587 122.0842 118.6611 119.2542 120.014 118.2068 121.7791 120.0616 118.0074 121.9308 120.0478 120.1121 119.8401 120.5633 119.7529 119.6838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 31 31 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 1 1 1 10 10 10 1 1 1 9 9 9 12 12 12 13 13 13 11 11 13 13 11 11 12 12 15 15 13 13 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 5 5 12 12 16 16 12 12 15 15 6 6 14 14 14 14 32 32 15 15 33 33 16 16 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 10 9 20 21 9 20 21 10 22 23 10 22 23 5 28 29 5 28 29 7 24 25 7 24 25 8 26 27 8 26 27 3 28 29 3 28 29 2 14 2 14 6 30 6 30 5 30 14 17 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 15 16 15 16 6 17 6 17 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -122.5091 120.4181 55.1831 -65.8929 174.3183 -160.6147 78.3094 -41.4795 -55.2236 -174.1225 65.5321 160.5229 41.624 -78.7213 98.547 -143.1355 -20.916 -118.4413 -0.1239 122.0957 -62.7808 176.9784 60.6268 51.2438 -68.997 174.6514 62.3251 -61.125 -177.3178 -51.4898 -174.9399 68.8672 76.4679 -44.3709 -159.9313 -100.6228 138.5383 22.978 3.2803 -177.0796 -179.6572 -0.0172 176.6546 -3.6624 -0.3038 179.3792 0.1789 -179.4947 0.2609 -179.9973 -52.8706 65.23 -174.7913 69.8705 -172.0288 -52.0502 -172.4984 -54.3978 65.5809 53.0379 174.9111 -65.2099 171.2922 -66.8346 53.0445 -69.4706 52.4026 172.2816 -179.9599 -0.0677 0.4201 -179.6877 -0.5681 179.6916 179.5397 -0.2006 -179.7654 0.1703 0.1267 -179.9375 -179.6153 0.2444 0.134 179.9937 0.0146 179.9825 -179.9189 0.0491 0.006 179.9431 -179.848 0.089 -0.082 179.9809 179.9499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.16469999999987 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AuxInfo=1/0/N:18,19,16,17,7,8,9,10,13,11,14,15,12,6,3,5,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.2,18.1/rA:35OO1NNNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s3;s3;s4s7;s4s8;s3s5;s2s5;s5s6;s12;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.220437 0.000000 3.475908 3.196669 0.000000 1.526301 5.387949 2.923836 0.000000 5.932216 2.346615 2.464907 5.218397 0.000000 7.823427 4.189835 4.563130 6.959158 2.416687 0.000000 2.945463 4.595384 1.477214 2.550511 3.405361 5.000053 0.000000 2.950342 3.352594 1.480731 2.552302 3.577448 5.840199 2.484570 0.000000 2.406618 5.255563 2.473819 1.495308 4.480144 5.893415 1.546235 2.916418 0.000000 2.414028 4.219354 2.470673 1.498032 4.605539 6.608733 2.911735 1.543287 2.457396 0.000000 4.769823 2.782144 1.443817 4.363334 1.510716 3.775490 2.500311 2.501544 3.794803 3.790658 0.000000 6.511063 1.269256 3.170293 5.622627 1.429475 2.922643 4.361442 3.846930 5.145217 4.716191 2.511120 0.000000 6.696549 3.616643 3.401456 5.978247 1.393037 1.321179 3.864854 4.730835 4.948090 5.638347 2.526320 2.466038 0.000000 7.761370 2.441533 4.463188 6.732598 2.434344 2.491170 5.467742 5.229636 6.127233 5.912616 3.825413 1.475512 2.764594 0.000000 8.306267 3.709725 4.994266 7.294848 2.770378 1.411645 5.699337 6.045449 6.422186 6.722736 4.279247 2.520151 2.324813 1.435455 0.000000 8.652262 2.928480 5.529698 7.539052 3.751314 3.777372 6.627439 6.037839 7.116799 6.572127 5.014480 2.507623 4.183200 1.419686 2.473368 0.000000 9.607699 4.902962 6.371439 8.516198 4.192840 2.437741 7.009412 7.398874 7.618984 7.969855 5.701268 3.816810 3.620887 2.465736 1.422521 2.841753 0.000000 9.891778 4.330596 6.781935 8.711343 4.879127 4.252537 7.764540 7.377133 8.196667 7.829614 6.253681 3.794520 5.002399 2.445774 2.841228 1.404236 2.456777 0.000000 10.320957 5.145222 7.138939 9.148204 5.052258 3.725488 7.927183 7.970952 8.416312 8.452028 6.538361 4.303196 4.773461 2.827691 2.448846 2.450418 1.404266 1.424558 0.000000 2.665792 5.327124 2.156132 2.884532 4.131693 5.791286 1.115383 2.828698 2.181120 3.380568 2.955993 5.176848 4.573696 6.368653 6.590620 7.554743 7.930114 8.728620 8.890290 0.000000 3.956113 4.854385 2.119835 3.477357 3.189549 4.295319 1.106410 3.425738 2.169743 3.883262 2.656985 4.326501 3.240877 5.223390 5.179347 6.488526 6.424703 7.501338 7.469934 1.799279 0.000000 3.968166 2.577217 2.104246 3.480270 3.469005 5.800400 3.411040 1.103538 3.879019 2.172224 2.635597 3.370350 4.787746 4.766116 5.783279 5.400367 7.104283 6.782350 7.525531 3.829950 4.211826 0.000000 2.665850 4.193665 2.158286 2.880467 4.289831 6.597311 2.826053 1.114203 3.379185 2.176008 2.959455 4.711310 5.392751 6.147592 6.921376 6.994616 8.309646 8.354270 8.934385 2.717292 3.837912 1.808748 0.000000 3.359312 4.996455 2.763717 2.086995 4.307471 5.450790 2.180725 3.318415 1.106573 2.719904 3.990439 4.793420 4.701290 5.574837 5.840422 6.480213 6.931022 7.463366 7.660150 3.093405 2.461594 4.075470 4.047657 0.000000 2.606045 6.323870 3.433116 2.114108 5.349119 6.536671 2.193536 3.908076 1.102748 3.400073 4.654850 6.132373 5.624534 7.049087 7.196113 8.084240 8.341814 9.102212 9.214384 2.474380 2.551380 4.923675 4.187217 1.796929 0.000000 2.617219 4.817168 3.431882 2.114646 5.531305 7.620484 3.904748 2.191328 3.398429 1.102639 4.652700 5.512544 6.646873 6.729692 7.653399 7.253059 8.886749 8.531919 9.271161 4.190951 4.927832 2.564365 2.471738 3.712907 4.207295 0.000000 3.365263 3.861293 2.758898 2.089838 4.438311 6.231274 3.312287 2.178102 2.719894 1.106460 3.984174 4.316433 5.435967 5.330552 6.174517 5.860754 7.321464 7.047234 7.698502 4.047374 4.080784 2.457832 3.089171 2.512203 3.715721 1.795611 0.000000 5.116111 2.491789 2.098743 4.837327 2.100286 4.447553 3.355875 2.527095 4.564533 3.996701 1.103044 2.627453 3.293041 4.044142 4.739947 5.054113 6.142204 6.370538 6.829697 3.641750 3.697518 2.298003 2.819312 4.809933 5.476881 4.659735 4.259804 0.000000 5.042715 3.810953 2.134456 4.863411 2.098982 3.878835 2.610078 3.277985 4.111116 4.555565 1.109910 3.371863 2.563559 4.521059 4.686629 5.813314 6.075501 6.961942 7.069629 2.770596 2.521929 3.592808 3.463660 4.451900 4.771579 5.422670 4.872079 1.802767 0.000000 6.515078 4.456278 3.489815 5.980363 2.110786 2.083221 3.601745 4.917802 4.824519 5.857883 2.658097 3.422203 1.096376 3.859929 3.330479 5.279007 4.516366 6.077862 5.757717 4.125527 2.816232 5.173031 5.413482 4.754157 5.335915 6.885553 5.819298 3.538575 2.246991 0.000000 0.992499 7.047847 4.409805 1.975254 6.853796 8.683671 3.822762 3.814313 3.004293 2.996322 5.739949 7.374523 7.598157 8.584586 9.137669 9.417480 10.402344 10.633055 11.080274 3.563290 4.772476 4.769193 3.547518 3.854134 2.975978 2.960080 3.848862 6.081316 6.024836 7.421045 0.000000 8.483807 2.601682 5.540714 7.396994 4.099549 4.651406 6.770667 5.777482 7.192446 6.272072 5.129582 2.693480 4.825000 2.164261 3.453698 1.094987 3.936430 2.188707 3.455636 7.661293 6.808926 4.997313 6.714115 6.607543 8.222723 6.812566 5.565082 4.985773 6.045844 5.897297 9.218485 0.000000 10.144021 5.843426 6.961041 9.084388 4.798512 2.627550 7.422572 8.110251 8.054139 8.680423 6.273440 4.681526 3.939987 3.446574 2.163861 3.935573 1.094090 3.460384 2.189561 8.307799 6.703246 7.918821 8.985073 7.375496 8.668770 9.649758 8.067447 6.814314 6.487498 4.644307 10.935388 5.030028 0.000000 10.650888 5.007713 7.650014 9.438018 5.864374 5.347470 8.684095 8.109174 9.033301 8.483301 7.177911 4.676671 6.076448 3.439980 3.936284 2.171204 3.444254 1.095104 2.186575 9.655861 8.485357 7.435522 9.093727 8.271861 9.961873 9.096958 7.651800 7.209769 7.941977 7.158260 11.355333 2.530367 4.363829 0.000000 11.347758 6.221043 8.204243 10.142095 6.118754 4.603525 8.940967 9.047327 9.384137 9.479474 7.613504 5.398763 5.743918 3.923259 3.441092 3.439118 2.167781 2.185286 1.095591 9.914105 8.437896 8.605719 10.020441 8.584570 10.143570 10.295004 8.689349 7.917672 8.109473 6.676724 12.087260 4.360621 2.526724 2.512012 0.000000 0.9162407 0.1829393 0.1722947 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10731 NPrTT= 55062 LenC2= 9453 LenP2D= 30697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -872.923422625438 -872.771222258224 0.152200367214 -873.154849783363 -0.383627525139 -873.203273772249 -0.048423988886 -873.239037350394 -0.035763578145 -873.243703328245 -0.004665977851 -873.244375759643 -0.000672431398 -873.244435213041 -0.000059453398 -873.244445663762 -0.000010450722 -873.244564472761 -0.000118808999 -873.244564573282 -0.000000100521 -873.244564884988 -0.000000311706 -873.244565154183 -0.000000269195 -873.244565205769 -0.000000051586 -873.244565207308 -0.000000001540 -873.244565207452 -0.000000000144 -873.244565207483 -0.000000000031 -873.244565207463 0.000000000021 -873.244565207 18 8.703699829585e+02 -4.906045412923e+03 1.727994513697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.88903887e-01 -4.10958609e-01 -1.26279004e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007441013 -0.013158153 -0.025548208 0.024071986 0.052968361 0.002119515 -0.002980946 0.002993132 0.005156131 -0.004908020 0.011180889 0.021834178 0.004922023 0.004322180 -0.012171874 -0.016839629 -0.017474487 0.002313539 0.004082718 -0.004398253 0.014980695 0.003175924 0.007843719 0.002980370 -0.008946254 -0.003038726 0.005917786 -0.001348352 0.015387607 -0.000067509 0.002172583 0.006100219 0.007092926 -0.035177296 -0.025410789 0.010295866 0.017196528 -0.005186472 -0.013703825 0.016764011 0.006254593 -0.005039993 -0.001367956 -0.014226024 -0.002378998 -0.005998024 0.009043032 0.004681260 -0.013309340 -0.013662510 0.001854170 -0.003790258 0.013470780 0.005145319 -0.004482856 -0.013057984 -0.001683862 0.004848772 -0.007529843 -0.009779944 -0.008090143 -0.000139431 -0.001547330 -0.002520847 0.005964094 -0.000735110 0.006982773 -0.006121155 -0.009397478 -0.000754879 0.006145438 0.003361208 0.003412822 -0.004073522 -0.001202566 0.005130809 -0.001755525 -0.001755544 -0.004222023 -0.000184467 0.005678927 -0.000621984 0.005162584 0.001921518 0.001160221 -0.008737358 -0.011655574 -0.003308526 0.001058766 0.000891047 0.017409210 -0.010031993 0.000214068 0.006193384 0.004665643 -0.001254267 0.003043310 -0.004933895 -0.002562932 -0.004142574 0.003797133 0.002766328 -0.005198180 -0.003237582 0.001280164 0.052968361 0.010674386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.266329976633 -873.266340871257 -0.000010894624 -873.266340686433 0.000000184824 -873.266340955868 -0.000000269435 -873.266340995422 -0.000000039554 -873.266341001029 -0.000000005607 -873.266341001345 -0.000000000316 -873.266341001354 -0.000000000008 -873.266341001369 -0.000000000015 -873.266341001 9 8.691478205045e+02 -4.864415781955e+03 1.708195905203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778437 -18.743596 -14.061838 -14.039993 -14.006009 -13.998920 -10.012295 -9.986064 -9.975241 -9.954421 -9.928488 -9.927701 -9.924219 -9.921389 -9.919183 -9.917881 -9.917466 -9.916842 -9.914556 -0.962415 -0.949555 -0.908832 -0.863518 -0.830448 -0.783041 -0.779895 -0.707121 -0.696498 -0.690156 -0.664383 -0.616968 -0.597534 -0.586686 -0.568837 -0.547857 -0.515060 -0.508462 -0.487356 -0.470995 -0.458110 -0.433357 -0.427483 -0.425229 -0.414779 -0.413721 -0.401643 -0.399968 -0.393764 -0.387037 -0.377280 -0.367039 -0.360100 -0.348995 -0.342491 -0.334028 -0.327865 -0.326285 -0.321702 -0.316410 -0.308263 -0.307043 -0.262849 -0.237831 -0.231639 -0.227384 -0.217754 -0.209099 -0.194276 -0.166367 -0.079700 -0.074029 -0.019076 0.007293 0.017327 0.058415 0.070960 0.074031 0.091596 0.096177 0.097540 0.103091 0.114374 0.118180 0.119534 0.128740 0.131021 0.136868 0.138516 0.150038 0.153320 0.157863 0.160688 0.166667 0.178571 0.179644 0.192654 0.196764 0.198440 0.206496 0.213401 0.217117 0.227765 0.243350 0.244422 0.250868 0.253441 0.263392 0.271039 0.280237 0.286283 0.292044 0.298692 0.305269 0.310696 0.319046 0.324114 0.327040 0.334002 0.345832 0.346830 0.354351 0.357511 0.362220 0.365600 0.372045 0.376458 0.384973 0.398892 0.401141 0.406508 0.415357 0.425083 0.425659 0.437676 0.439201 0.451931 0.468308 0.477824 0.494163 0.496178 0.512211 0.523080 0.538799 0.543887 0.578747 0.584664 0.593620 0.604780 0.615252 0.620534 0.628271 0.653912 0.672631 0.678757 0.700703 0.710743 0.744859 0.752329 0.771523 0.783020 0.798622 0.814073 0.829943 0.841881 0.849712 0.863441 0.888947 0.891280 0.901857 0.916550 0.930808 0.939987 0.940149 0.953605 0.976920 0.984068 0.986348 1.008803 1.038554 1.064675 1.082226 1.111828 1.117167 1.124620 1.138135 1.140411 1.153182 1.160327 1.175476 1.190824 1.206006 1.220222 1.238458 1.272398 1.296305 1.429547 1.459831 1.461323 1.473379 1.493257 1.547197 1.621391 1.741118 22.284428 22.452045 22.474675 22.498024 22.539905 22.567104 22.569290 22.596067 22.623779 22.662456 22.669191 22.683726 22.767814 31.476991 31.486490 31.523352 31.542163 41.447946 41.571379 29.119557 29.117361 22.044087 22.050309 22.045533 22.048589 15.955892 15.955747 15.959013 15.954290 15.952085 15.958038 15.956898 15.955983 15.956896 15.955177 15.954998 15.957822 15.954319 2.288718 2.383342 2.143684 1.823640 1.994866 1.814768 1.891680 1.676338 1.466491 1.683522 1.699730 1.657973 1.699894 1.483625 1.668747 1.602839 1.435621 1.314733 1.542465 1.371173 1.272674 1.251602 1.388061 1.538611 1.175645 1.367788 1.261440 1.418327 1.401023 1.275449 1.604506 1.600331 1.923214 1.545493 1.271687 1.401477 1.518747 1.264340 1.464484 1.198615 1.581606 1.476435 1.479442 1.321619 2.334550 1.939345 2.305740 1.730964 1.888484 1.875767 1.725163 1.602772 1.750520 2.716270 1.869034 1.568220 1.594091 1.326843 1.562392 1.571098 1.274595 1.354370 1.320219 1.898964 1.737906 1.266570 1.249186 1.237036 1.305673 1.532464 1.383689 1.463859 1.400563 1.496092 1.568177 1.389135 1.308294 1.365567 1.759630 1.541991 1.459370 1.331544 1.558519 1.548668 1.605648 1.651853 1.552784 1.505340 1.656227 1.683808 1.588570 1.594985 1.568635 1.501358 1.480341 1.517874 1.779555 2.100927 1.629230 2.068821 1.865747 1.597891 1.648546 1.813964 2.022741 1.912601 2.121819 1.841355 1.937274 1.800671 2.040728 1.878293 2.492034 2.256991 2.617367 1.936675 2.216426 2.174691 2.002745 2.319873 2.044508 1.983182 3.016255 2.358843 1.901933 2.105020 2.044013 2.100682 2.169613 3.312843 2.240779 2.406545 2.305258 2.376097 2.229789 2.421553 2.425239 2.410201 2.456694 2.297168 2.481679 2.412364 2.825160 2.519617 2.826781 2.755506 2.592042 2.565256 2.927133 2.816331 2.884378 2.784819 2.700712 2.895657 2.735352 2.871577 2.881714 2.947769 2.934377 2.925312 2.829342 2.709506 2.755950 2.780130 2.734566 2.702141 2.872737 2.851448 2.688334 2.771339 2.767726 3.007217 2.814054 2.698807 2.903434 2.711354 3.769541 3.506767 3.091869 3.409840 3.988433 4.183193 4.596014 5.175776 57.409037 57.399042 57.401226 57.408858 57.400573 57.404664 57.410895 57.404363 57.379365 57.388727 57.397688 57.395427 57.381489 80.070141 80.073703 80.073302 80.068304 105.852740 105.842877 8.691478205045D+02 PT5060.700S 2017-05-29T11:00:55.000+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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.429372 -0.225615 -0.017353 -0.020575 -0.135708 0.001943 -0.373994 -0.367977 -0.462885 -0.444697 -0.380071 0.185074 -0.308519 0.099165 0.062314 -0.330671 -0.349259 -0.239618 -0.211378 0.212177 0.246705 0.226687 0.210930 0.230311 0.231721 0.229498 0.230580 0.269547 0.218117 0.260703 0.366233 0.275576 0.262440 0.238828 0.239144 0.00000 -13.99892 -10.01230 -9.98606 -9.97524 -9.95442 -9.92849 -9.92770 -9.92422 -9.92139 -9.91918 -9.91788 -9.91747 -9.91684 -9.91456 -0.96242 -0.94955 -0.90883 -0.86352 -0.83045 -0.78304 -0.77990 -0.70712 -0.69650 -0.69016 -0.66438 -0.61697 -0.59753 -0.58669 -0.56884 -0.54786 -0.51506 -0.50846 -0.48736 -0.47100 -0.45811 -0.43336 -0.42748 -0.42523 -0.41478 -0.41372 -0.40164 -0.39997 -0.39376 -0.38704 -0.37728 -0.36704 -0.36010 -0.34899 -0.34249 -0.33403 -0.32786 -0.32629 -0.32170 -0.31641 -0.30826 -0.30704 -0.26285 -0.23783 -0.23164 -0.22738 -0.21775 -0.20910 -0.19428 -0.16637 -0.07970 -0.07403 -0.01908 0.00729 0.01733 0.05842 0.07096 0.07403 0.09160 0.09618 0.09754 0.10309 0.11437 0.11818 0.11953 0.12874 0.13102 0.13687 0.13852 0.15004 0.15332 0.15786 0.16069 0.16667 0.17857 0.17964 0.19265 0.19676 0.19844 0.20650 0.21340 0.21712 0.22776 0.24335 0.24442 0.25087 0.25344 0.26339 0.27104 0.28024 0.28628 0.29204 0.29869 0.30527 0.31070 0.31905 0.32411 0.32704 0.33400 0.34583 0.34683 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13254 0.85928 0.96099 0.94568 0.92079 1.37691 1.06959 0.22899 0.56209 0.39027 1.13251 0.85919 0.97043 0.86584 1.21730 1.06141 1.10042 0.39560 0.26851 0.40363 1.15918 0.83118 0.81526 0.68362 1.02334 0.91679 1.13124 0.16894 0.02028 0.30523 1.15994 0.83022 0.88792 0.78704 0.83424 0.92411 1.07309 0.13232 0.04900 0.35360 1.15932 0.83085 0.83722 0.69992 0.99347 0.99160 1.07249 0.14196 0.04853 0.34936 1.15975 0.83028 0.88631 0.75612 0.94446 1.09524 0.88988 0.00343 0.27176 0.20083 1.17431 0.81424 0.73338 0.62206 0.90573 0.82608 0.90640 0.12849 0.09173 0.13838 1.17430 0.81424 0.73293 0.62656 0.91090 0.83409 0.89690 0.12363 0.11185 0.12289 1.17434 0.81414 0.73675 0.62239 0.89874 0.84322 0.88944 0.17911 0.13404 0.12843 1.17434 0.81414 0.73690 0.62278 0.90185 0.83180 0.89774 0.19272 0.12584 0.13148 1.17434 0.81425 0.74067 0.66484 0.75118 1.00142 0.86067 0.02552 0.22837 0.11648 1.17450 0.81390 0.78755 0.22163 0.89162 0.82913 0.77890 0.06143 0.06805 0.16003 1.17443 0.81427 0.78270 0.42168 0.89328 0.85224 0.82522 0.15440 0.15833 0.18698 1.17430 0.81382 0.74971 0.47548 0.88342 0.90887 0.83400 0.00805 -0.14618 0.17007 1.17439 0.81387 0.76395 0.40414 0.90264 0.87108 0.80163 -0.01873 0.06659 0.15880 1.17439 0.81400 0.75533 0.56183 0.89520 0.93257 0.78035 0.06333 0.17384 0.17623 1.17439 0.81403 0.75590 0.54292 0.88405 0.93266 0.79472 0.09878 0.15754 0.17667 1.17441 0.81415 0.75478 0.53826 0.89735 0.90706 0.80143 0.06642 0.06619 0.22003 1.17444 0.81414 0.75877 0.52609 0.91184 0.89749 0.78728 0.16140 -0.01970 0.19371 0.51024 0.26793 0.51591 0.28076 0.51032 0.23831 0.51170 0.27239 0.51018 0.26885 0.51422 0.25942 0.51428 0.25955 0.50979 0.26360 0.50981 0.23580 0.51476 0.27751 0.51482 0.24518 0.48599 0.15301 0.50996 0.22014 0.51174 0.22836 0.51516 0.25118 0.51525 0.25103 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.447129 -0.274834 -0.055070 -0.031487 -0.124714 -0.038079 -0.340803 -0.348296 -0.420602 -0.429604 -0.377742 0.213246 -0.263534 0.128453 0.061661 -0.327074 -0.331671 -0.240086 -0.205461 0.221834 0.203325 0.251372 0.215907 0.220969 0.226363 0.226170 0.226609 0.254382 0.207727 0.239993 0.360998 0.269905 0.259898 0.233659 0.233718 0.00000 3.00544727e-01 -3.78504095e-01 -4.46024755e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7639 -0.9621 -0.1134 1.2337 -96.8489 -113.5624 -109.1655 -4.6195 -5.7644 2.4103 9.6767 -7.0368 -2.6399 -4.6195 -5.7644 2.4103 -48.4925 3.5385 -14.1595 4.7582 10.5354 59.5989 -9.6931 4.1522 10.8772 -0.8955 -5725.2463 -1020.6279 -730.4652 44.5133 6.3740 -8.5431 -78.6549 -38.8796 -82.9867 -1204.0921 -1247.8359 -271.9723 -12.5256 -24.4488 -6.7540 0 -873.266341 5.24E-9 1.351E-5 7.1943788,-5.2316663,-1.9627125,-3.4344963,-4.285716,1.7919997 C01[X(C13H16N4O2)] 0.3005447 -0.3785041 -0.0446025 @ 0.000008020 -0.000001618 -0.000011849 -0.000014775 -0.000017329 -0.000014771 0.000037427 0.000036755 -0.000030392 -0.000034960 0.000009676 -0.000016274 0.000017878 -0.000014048 -0.000010413 -0.000006302 -0.000008551 0.000012311 -0.000015384 -0.000012244 0.000008746 -0.000032819 -0.000032245 -0.000022503 0.000007847 0.000016074 0.000012531 0.000030759 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AuxInfo=1/0/N:18,19,16,17,7,8,9,10,13,11,14,15,12,6,3,5,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.2,18.1/rA:35OO1NNNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s3;s3;s4s7;s4s8;s3s5;s2s5;s5s6;s12;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000064033 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.16469999999987 0 1 AuxInfo=1/0/N:18,19,16,17,7,8,9,10,13,11,14,15,12,6,3,5,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.2,18.1/rA:35OO1NNNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s3;s3;s4s7;s4s8;s3s5;s2s5;s5s6;s12;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14602.inp" -scrdir="/scratch/" chk=000064033-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 000064033 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000158 0.000055 0.065204 0.017238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.911231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1413.8057252644 222 520 222 69 69 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 0 244.16469999999987 AuxInfo=1/0/N:18,19,16,17,7,8,9,10,13,11,14,15,12,6,3,5,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.2,18.1/rA:35OO1NNNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s3;s3;s4s7;s4s8;s3s5;s2s5;s5s6;s12;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.220437 0.000000 3.475908 3.196669 0.000000 1.526301 5.387948 2.923836 0.000000 5.932216 2.346616 2.464907 5.218397 0.000000 7.823427 4.189835 4.563130 6.959157 2.416686 0.000000 2.945463 4.595384 1.477215 2.550511 3.405361 5.000053 0.000000 2.950341 3.352594 1.480731 2.552301 3.577449 5.840198 2.484570 0.000000 2.406618 5.255564 2.473820 1.495309 4.480144 5.893415 1.546235 2.916418 0.000000 2.414028 4.219354 2.470673 1.498032 4.605539 6.608733 2.911735 1.543286 2.457396 0.000000 4.769822 2.782144 1.443816 4.363333 1.510716 3.775489 2.500311 2.501543 3.794802 3.790657 0.000000 6.511063 1.269256 3.170293 5.622627 1.429475 2.922643 4.361442 3.846930 5.145218 4.716191 2.511120 0.000000 6.696550 3.616644 3.401456 5.978247 1.393038 1.321178 3.864854 4.730836 4.948091 5.638347 2.526320 2.466038 0.000000 7.761370 2.441533 4.463188 6.732597 2.434344 2.491170 5.467741 5.229636 6.127233 5.912616 3.825412 1.475512 2.764593 0.000000 8.306267 3.709726 4.994266 7.294848 2.770378 1.411645 5.699337 6.045450 6.422186 6.722736 4.279247 2.520151 2.324813 1.435455 0.000000 8.652261 2.928480 5.529698 7.539052 3.751315 3.777372 6.627439 6.037839 7.116800 6.572127 5.014481 2.507623 4.183200 1.419687 2.473369 0.000000 9.607698 4.902962 6.371439 8.516198 4.192840 2.437742 7.009412 7.398874 7.618984 7.969855 5.701269 3.816810 3.620887 2.465736 1.422521 2.841753 0.000000 9.891778 4.330596 6.781935 8.711343 4.879127 4.252537 7.764540 7.377133 8.196667 7.829614 6.253681 3.794520 5.002399 2.445774 2.841228 1.404236 2.456777 0.000000 10.320957 5.145222 7.138940 9.148204 5.052258 3.725489 7.927183 7.970952 8.416313 8.452028 6.538362 4.303196 4.773461 2.827691 2.448846 2.450418 1.404266 1.424557 0.000000 2.665792 5.327124 2.156132 2.884533 4.131694 5.791286 1.115384 2.828698 2.181120 3.380568 2.955993 5.176848 4.573696 6.368653 6.590620 7.554744 7.930114 8.728621 8.890291 0.000000 3.956113 4.854385 2.119835 3.477357 3.189549 4.295318 1.106409 3.425738 2.169743 3.883262 2.656985 4.326501 3.240877 5.223389 5.179347 6.488526 6.424703 7.501338 7.469934 1.799279 0.000000 3.968166 2.577217 2.104246 3.480270 3.469005 5.800399 3.411040 1.103539 3.879019 2.172224 2.635596 3.370350 4.787746 4.766115 5.783279 5.400367 7.104283 6.782350 7.525531 3.829950 4.211826 0.000000 2.665850 4.193665 2.158286 2.880467 4.289832 6.597310 2.826053 1.114203 3.379185 2.176007 2.959454 4.711310 5.392752 6.147592 6.921376 6.994616 8.309646 8.354270 8.934385 2.717293 3.837912 1.808748 0.000000 3.359312 4.996456 2.763718 2.086995 4.307472 5.450791 2.180724 3.318415 1.106573 2.719904 3.990438 4.793420 4.701291 5.574838 5.840423 6.480214 6.931022 7.463367 7.660151 3.093406 2.461594 4.075470 4.047658 0.000000 2.606045 6.323871 3.433117 2.114109 5.349120 6.536671 2.193536 3.908076 1.102748 3.400073 4.654850 6.132374 5.624535 7.049087 7.196114 8.084241 8.341814 9.102213 9.214385 2.474381 2.551381 4.923676 4.187218 1.796929 0.000000 2.617218 4.817168 3.431881 2.114646 5.531305 7.620483 3.904748 2.191327 3.398429 1.102639 4.652699 5.512544 6.646874 6.729692 7.653399 7.253059 8.886749 8.531919 9.271161 4.190951 4.927832 2.564366 2.471737 3.712907 4.207295 0.000000 3.365263 3.861293 2.758898 2.089838 4.438312 6.231274 3.312287 2.178101 2.719895 1.106460 3.984174 4.316434 5.435967 5.330552 6.174518 5.860754 7.321464 7.047233 7.698502 4.047374 4.080784 2.457832 3.089171 2.512203 3.715722 1.795611 0.000000 5.116110 2.491789 2.098741 4.837326 2.100286 4.447552 3.355875 2.527095 4.564533 3.996700 1.103043 2.627452 3.293041 4.044141 4.739947 5.054113 6.142204 6.370538 6.829697 3.641750 3.697517 2.298003 2.819312 4.809933 5.476881 4.659735 4.259804 0.000000 5.042715 3.810953 2.134456 4.863411 2.098982 3.878834 2.610078 3.277985 4.111116 4.555565 1.109910 3.371863 2.563559 4.521058 4.686629 5.813314 6.075501 6.961941 7.069629 2.770596 2.521929 3.592808 3.463661 4.451901 4.771579 5.422670 4.872079 1.802767 0.000000 6.515078 4.456278 3.489815 5.980363 2.110785 2.083220 3.601744 4.917802 4.824518 5.857883 2.658098 3.422203 1.096376 3.859928 3.330478 5.279007 4.516366 6.077862 5.757717 4.125527 2.816232 5.173031 5.413483 4.754157 5.335915 6.885552 5.819298 3.538575 2.246991 0.000000 0.992499 7.047847 4.409805 1.975254 6.853796 8.683671 3.822762 3.814313 3.004293 2.996321 5.739948 7.374524 7.598157 8.584586 9.137669 9.417480 10.402344 10.633055 11.080274 3.563290 4.772475 4.769194 3.547518 3.854134 2.975978 2.960080 3.848862 6.081316 6.024836 7.421045 0.000000 8.483806 2.601683 5.540714 7.396993 4.099549 4.651405 6.770666 5.777481 7.192446 6.272071 5.129582 2.693480 4.824999 2.164261 3.453698 1.094986 3.936430 2.188707 3.455636 7.661292 6.808926 4.997313 6.714115 6.607543 8.222723 6.812566 5.565082 4.985773 6.045844 5.897297 9.218484 0.000000 10.144021 5.843427 6.961041 9.084387 4.798512 2.627551 7.422572 8.110251 8.054140 8.680423 6.273440 4.681526 3.939987 3.446575 2.163861 3.935574 1.094091 3.460385 2.189561 8.307799 6.703246 7.918821 8.985073 7.375497 8.668770 9.649758 8.067447 6.814313 6.487498 4.644306 10.935388 5.030028 0.000000 10.650887 5.007713 7.650014 9.438018 5.864374 5.347470 8.684095 8.109174 9.033301 8.483301 7.177911 4.676671 6.076448 3.439980 3.936284 2.171204 3.444255 1.095105 2.186575 9.655861 8.485357 7.435521 9.093727 8.271861 9.961873 9.096958 7.651799 7.209769 7.941976 7.158259 11.355333 2.530367 4.363830 0.000000 11.347758 6.221044 8.204243 10.142095 6.118754 4.603525 8.940966 9.047327 9.384138 9.479474 7.613504 5.398763 5.743918 3.923259 3.441092 3.439118 2.167781 2.185286 1.095591 9.914105 8.437896 8.605718 10.020440 8.584571 10.143570 10.295004 8.689349 7.917672 8.109472 6.676723 12.087260 4.360620 2.526724 2.512012 0.000000 C13H16N4O2 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 0 244.16469999999987 AuxInfo=1/0/N:18,19,16,17,7,8,9,10,13,11,14,15,12,6,3,5,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.2,18.1/rA:35OO1NNNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s3;s3;s4s7;s4s8;s3s5;s2s5;s5s6;s12;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9162406 0.1829393 0.1722947 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= 10731 NPrTT= 55062 LenC2= 9453 LenP2D= 30697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -872.956496917917 -873.025771872633 -0.069274954716 -873.132121013508 -0.106349140875 -872.517888898354 0.614232115153 -873.218397572622 -0.700508674268 -873.263037578483 -0.044640005861 -873.266018794368 -0.002981215885 -873.266319374594 -0.000300580226 -873.266348553640 -0.000029179046 -873.266356485110 -0.000007931470 -873.266362133100 -0.000005647990 -873.266362565935 -0.000000432835 -873.266362553118 0.000000012817 -873.266362837759 -0.000000284640 -873.266362844428 -0.000000006670 -873.266362845262 -0.000000000834 -873.266362845383 -0.000000000121 -873.266362845413 -0.000000000030 -873.266362845439 -0.000000000026 -873.266362845 19 8.691476173682e+02 -4.864415497668e+03 1.708195792190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922967. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.58D+02 1.14D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.44D+02 2.02D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 8.10D-01 9.66D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 5.70D-04 2.17D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 8.03D-08 3.93D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 8.85D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.15D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.488 7.224 170.545 32.995 -2.970 116.267 411.584 0.743 374.575 97.284 -19.726 206.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2547.900S 2017-05-31T22:57:30.000+02:00 -18.77844 -18.74359 -14.06185 -14.03998 -14.00602 -13.99890 -10.01230 -9.98608 -9.97524 -9.95443 -9.92850 -9.92769 -9.92422 -9.92140 -9.91918 -9.91789 -9.91748 -9.91683 -9.91457 -0.96241 -0.94956 -0.90884 -0.86351 -0.83045 -0.78305 -0.77990 -0.70712 -0.69650 -0.69016 -0.66438 -0.61697 -0.59753 -0.58668 -0.56884 -0.54786 -0.51506 -0.50847 -0.48736 -0.47099 -0.45811 -0.43336 -0.42749 -0.42523 -0.41478 -0.41372 -0.40165 -0.39997 -0.39377 -0.38704 -0.37728 -0.36704 -0.36010 -0.34899 -0.34249 -0.33403 -0.32787 -0.32629 -0.32171 -0.31641 -0.30826 -0.30704 -0.26285 -0.23783 -0.23164 -0.22739 -0.21775 -0.20910 -0.19427 -0.16636 -0.07971 -0.07403 -0.01908 0.00729 0.01732 0.05843 0.07097 0.07404 0.09159 0.09616 0.09757 0.10309 0.11438 0.11818 0.11952 0.12875 0.13102 0.13686 0.13852 0.15004 0.15330 0.15786 0.16069 0.16666 0.17859 0.17965 0.19266 0.19675 0.19844 0.20650 0.21339 0.21711 0.22776 0.24335 0.24441 0.25083 0.25340 0.26340 0.27100 0.28021 0.28623 0.29201 0.29868 0.30519 0.31066 0.31900 0.32411 0.32701 0.33398 0.34582 0.34682 0.35434 0.35749 0.36223 0.36560 0.37205 0.37646 0.38495 0.39885 0.40117 0.40648 0.41535 0.42508 0.42568 0.43764 0.43921 0.45196 0.46835 0.47783 0.49417 0.49615 0.51221 0.52308 0.53880 0.54391 0.57874 0.58465 0.59362 0.60478 0.61524 0.62052 0.62828 0.65393 0.67260 0.67877 0.70075 0.71077 0.74485 0.75236 0.77155 0.78303 0.79862 0.81411 0.82996 0.84187 0.84969 0.86348 0.88895 0.89128 0.90185 0.91656 0.93080 0.93998 0.94015 0.95360 0.97691 0.98407 0.98633 1.00878 1.03857 1.06468 1.08225 1.11180 1.11715 1.12461 1.13812 1.14035 1.15318 1.16033 1.17547 1.19083 1.20601 1.22024 1.23845 1.27241 1.29631 1.42957 1.45983 1.46133 1.47340 1.49327 1.54721 1.62140 1.74113 22.28442 22.45203 22.47468 22.49802 22.53991 22.56710 22.56929 22.59606 22.62378 22.66246 22.66918 22.68372 22.76780 31.47700 31.48648 31.52337 31.54216 41.44794 41.57138 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.447152 -0.274837 -0.054920 -0.031427 -0.124740 -0.037957 -0.340647 -0.348456 -0.420857 -0.429535 -0.377731 0.213306 -0.263643 0.128445 0.061418 -0.326957 -0.331525 -0.240080 -0.205454 0.221783 0.203273 0.251406 0.215930 0.221019 0.226419 0.226134 0.226608 0.254393 0.207680 0.239946 0.360998 0.269879 0.259865 0.233674 0.233742 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 N N N N C C C C C C C C C C C C C -0.086154 -0.274837 -0.054920 -0.031427 -0.124740 -0.037957 0.084409 0.118880 0.026581 0.023206 0.084342 0.213306 -0.023698 0.128445 0.061418 -0.057078 -0.071659 -0.006405 0.028288 0.00000 3.05123800e-01 3.58725488e-01 -1.17256500e-01 2.43488448e+02 7.22423230e+00 1.70545125e+02 3.29946223e+01 -2.96959954e+00 1.16267478e+02 -13.7572 0.0008 0.0009 0.0010 4.3271 7.8535 23.6886 36.2016 40.1012 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 23.6721 36.0324 39.8911 68.9825 111.4129 137.2466 184.7198 191.8736 230.2181 233.5996 282.1284 285.7527 294.1251 308.8873 389.2919 407.8635 418.1765 425.3676 459.5403 477.6542 490.1353 498.6134 525.9662 545.1569 585.9695 595.2484 647.6074 678.8146 696.0473 708.1569 751.6980 766.7644 784.7823 798.6581 812.3535 839.0974 849.7739 891.4920 893.1228 907.1373 932.9385 980.3364 988.2901 1003.1957 1003.6570 1016.0161 1018.5658 1022.6673 1075.9376 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