Gaussian 09 GINC-KIMIK2028 CBGUSER 000298431 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,16,18,17,19,15,20,10,12,11,13,9,14,4,5,7,8,6,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:40O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5;s6;s7;s8;s7;s8;s3;s9;s10;s11;s12;s13;s14s15;s16s18;s17s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10083.inp" -scrdir="/scratch/" chk=000298431.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298431 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R38 R39 R40 R41 R42 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 3 4 5 6 6 14 7 23 24 8 25 26 9 10 12 11 13 15 27 16 28 17 29 18 30 19 31 20 32 20 33 21 34 22 35 21 36 22 37 38 39 40 1.2505 1.4999 1.4987 1.4392 1.415 1.3877 1.509 1.1165 1.1194 1.5098 1.1138 1.1173 1.4009 1.4032 1.403 1.4025 1.4021 1.3969 1.0938 1.3968 1.09 1.3974 1.0879 1.3978 1.0889 1.3977 1.0895 1.394 1.0952 1.3942 1.0883 1.399 1.0885 1.3987 1.0885 1.3982 1.0886 1.3984 1.0886 1.0911 1.0876 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 4 4 5 1 1 6 2 2 2 7 7 23 2 2 2 8 8 25 2 2 3 4 4 10 5 5 11 6 6 15 7 7 16 8 8 17 7 7 18 8 8 19 3 3 20 9 9 20 10 10 21 11 11 22 12 12 21 13 13 22 14 14 15 16 16 18 17 17 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 5 6 6 6 14 14 7 23 24 23 24 24 8 25 26 25 26 26 3 9 9 10 12 12 11 13 13 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 20 33 33 21 34 34 22 35 35 21 36 36 22 37 37 15 38 38 18 39 39 19 40 40 113.4574 114.861 112.7095 121.2034 119.5502 119.2039 110.2002 108.4955 111.9268 109.0802 111.6471 105.2988 115.5105 107.7492 106.4294 110.422 110.5836 105.6049 123.1259 117.7475 119.1058 120.893 119.4524 119.6325 120.1713 120.1063 119.7213 121.201 118.3971 120.3985 120.0921 119.5382 120.3689 120.0378 120.1191 119.8422 120.04 120.1883 119.7699 120.0438 120.0235 119.9325 121.232 116.5015 122.2613 119.1268 120.1758 120.6963 120.1989 119.8609 119.94 120.1714 119.8878 119.9404 120.2285 119.8034 119.9681 120.1697 119.8681 119.9619 120.1128 119.0775 120.8094 119.8072 120.0894 120.1033 119.8558 120.0656 120.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 14 14 1 1 6 6 2 2 23 23 24 24 2 2 25 25 26 26 2 2 3 3 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 27 27 7 7 28 28 8 8 29 29 7 7 30 30 8 8 31 31 3 3 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 7 23 24 7 23 24 8 25 26 8 25 26 3 9 3 9 2 9 2 9 20 32 20 32 10 12 10 12 10 12 11 13 11 13 11 13 15 27 15 27 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 20 33 20 33 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 15 38 15 38 14 38 14 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 40 -66.4186 174.217 58.4588 161.908 42.5435 -73.2146 -65.0231 171.0113 58.128 67.6964 -56.2692 -169.1525 31.387 -146.9375 -100.6423 81.0332 -0.3537 177.9492 -177.9729 0.33 -179.0251 1.7892 -1.3658 179.4484 -47.2686 134.4487 71.7398 -106.5429 -172.3059 9.4114 -86.6476 93.7328 35.9079 -143.7118 152.4239 -27.1958 179.084 -0.2528 0.6899 -178.6469 -178.539 1.7732 -0.2593 -179.9472 178.3385 -1.1738 0.0339 -179.4784 -179.7315 0.6008 -0.1103 -179.7781 179.7173 -0.4435 0.0959 179.9351 -0.6832 179.6918 178.6404 -0.9846 0.2601 -179.9129 179.9454 -0.2276 0.0796 -179.6942 179.7483 -0.0255 0.1918 -179.7724 179.7062 -0.2581 -0.0507 179.762 -179.89 -0.0773 1.3851 -178.7989 -179.4766 0.3394 -0.3458 179.8415 179.2773 -0.5355 -0.0342 179.8383 -179.8611 0.0115 -0.034 -179.7939 179.7397 -0.0202 -0.192 179.9355 179.7722 -0.1003 0.0195 179.7794 -179.793 -0.0332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12723 LenP2D= 40845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.09D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00339 0.00472 0.00732 0.01203 0.01432 0.01523 0.01592 0.01708 0.01781 0.02015 0.02038 0.02064 0.02077 0.02091 0.02097 0.02103 0.02104 0.02107 0.02109 0.02111 0.02114 0.02114 0.02116 0.02118 0.02122 0.02132 0.02134 0.02152 0.02166 0.02175 0.02220 0.03070 0.04974 0.05766 0.06342 0.06713 0.09590 0.10194 0.13003 0.13850 0.15034 0.15657 0.15879 0.15954 0.15992 0.15994 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16036 0.16091 0.20836 0.21156 0.21986 0.21993 0.22015 0.22047 0.22344 0.22757 0.23342 0.23449 0.23539 0.24296 0.24703 0.25023 0.25106 0.27082 0.30843 0.31410 0.31701 0.31877 0.31967 0.32226 0.33091 0.34102 0.34316 0.34672 0.34708 0.34827 0.34892 0.34933 0.34979 0.34982 0.34984 0.34992 0.35031 0.35053 0.35074 0.35126 0.38481 0.39405 0.41576 0.41663 0.41695 0.41740 0.42389 0.44820 0.44983 0.45347 0.45468 0.45555 0.45735 0.45920 0.45924 0.46044 0.46194 0.47037 0.50177 0.58646 0.66361 RFO step: Lambda=-1.28206201D-07. 1 2 3 0.00173073 0.00000153 0.00000000 0.00000080 0.00000026 0.00000026 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 R38 R39 R40 R41 R42 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 A66 A67 A68 A69 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 D97 D98 D99 D100 2.54486 2.83633 2.79801 2.63338 2.68649 2.62516 2.88187 2.08562 2.08368 2.88780 2.09074 2.10142 2.68274 2.68363 2.68152 2.67943 2.67541 2.65988 2.06503 2.66883 2.07326 2.66792 2.07206 2.67197 2.07456 2.67245 2.07423 2.64149 2.06185 2.67536 2.06670 2.67466 2.07124 2.67494 2.07087 2.67187 2.07138 2.67117 2.07096 2.06581 2.07101 2.07076 2.02137 2.09699 2.06647 2.11371 2.07848 2.09096 1.95807 1.85684 1.86886 1.95953 1.92948 1.88657 1.96466 1.87566 1.94705 1.89094 1.90842 1.87379 2.05670 2.16826 2.05705 2.10315 2.10995 2.07002 2.10808 2.09481 2.07917 2.12978 2.06183 2.09083 2.10740 2.08428 2.09142 2.10077 2.07684 2.10544 2.10877 2.08153 2.09281 2.10473 2.08700 2.09145 2.13299 1.97701 2.17249 2.07277 2.09838 2.11159 2.09700 2.09297 2.09316 2.09905 2.09029 2.09385 2.09536 2.09355 2.09426 2.09482 2.09273 2.09562 2.08149 2.07523 2.12646 2.08780 2.09743 2.09794 2.08778 2.09766 2.09773 -1.24172 2.89234 0.87816 1.43079 -0.71833 -2.73251 -1.03830 -3.11895 1.11472 2.56379 0.48314 -1.56638 0.88997 -2.30487 -2.73257 0.35577 -0.00421 -3.09601 3.12729 0.03549 3.07578 -0.02768 -0.05592 3.12380 -1.38149 1.74833 0.70869 -2.44467 2.81694 -0.33642 -0.73013 2.46279 1.34159 -1.74868 -2.90453 0.28839 -3.08074 0.10268 0.00759 -3.09217 3.12429 -0.03135 -0.00580 3.12175 -3.12835 0.02702 0.00169 -3.12613 -3.08529 0.07341 0.00544 -3.11906 3.07989 -0.06018 -0.01123 3.13189 -0.03137 -3.14139 3.06772 -0.04231 0.00455 3.13472 -3.12294 0.00722 0.00332 -3.13785 3.12753 -0.01364 0.00366 -3.13276 3.13140 -0.00502 0.00827 -3.13996 -3.13486 0.00010 0.03148 -3.11377 3.13059 -0.01466 0.01221 -3.12562 3.12199 -0.01584 0.00088 3.13473 -3.12928 0.00457 -0.00635 3.14095 3.13481 -0.00107 -0.00495 -3.13880 3.13147 -0.00238 0.00060 3.13647 -3.13435 0.00153 0.00002 0.00001 0.00008 0.00006 0.00006 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00006 -0.00007 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00012 -0.00008 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00007 0.00001 -0.00006 0.00005 0.00007 -0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00007 -0.00001 0.00007 -0.00005 0.00003 0.00001 0.00002 -0.00006 0.00004 -0.00004 0.00005 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00007 -0.00007 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00060 -0.00053 -0.00078 -0.00032 -0.00026 -0.00050 0.00098 0.00126 0.00136 0.00061 0.00088 0.00099 0.00011 -0.00006 0.00052 0.00035 0.00003 0.00019 0.00027 0.00043 -0.00007 0.00005 -0.00030 -0.00018 -0.00040 -0.00071 -0.00034 -0.00065 -0.00031 -0.00062 -0.00194 -0.00246 -0.00250 -0.00302 -0.00211 -0.00264 -0.00012 0.00000 -0.00028 -0.00016 -0.00018 -0.00002 0.00012 0.00029 0.00025 0.00025 -0.00005 -0.00005 -0.00053 -0.00038 0.00000 0.00014 0.00055 0.00059 0.00004 0.00007 0.00000 0.00008 -0.00013 -0.00005 -0.00013 0.00002 -0.00029 -0.00014 -0.00004 0.00011 -0.00019 -0.00004 -0.00002 0.00008 -0.00002 0.00009 -0.00004 0.00009 -0.00007 0.00006 0.00001 0.00017 -0.00013 0.00004 0.00014 -0.00003 0.00006 -0.00010 0.00006 -0.00006 -0.00009 -0.00021 0.00004 -0.00007 -0.00011 -0.00022 0.00002 0.00013 -0.00009 0.00003 0.00000 0.00011 -0.00013 -0.00002 -0.00005 -0.00003 0.00019 0.00001 0.00010 -0.00003 0.00003 0.00006 -0.00002 -0.00015 -0.00004 0.00005 -0.00011 -0.00006 -0.00006 0.00006 -0.00007 0.00000 0.00002 -0.00002 -0.00002 -0.00009 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00010 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00007 -0.00002 0.00001 -0.00003 -0.00002 0.00024 0.00015 -0.00030 0.00009 -0.00014 0.00006 0.00013 0.00010 -0.00005 -0.00021 -0.00018 0.00022 -0.00011 -0.00045 0.00003 0.00007 0.00031 0.00014 0.00020 -0.00012 -0.00009 0.00002 0.00002 -0.00004 -0.00009 0.00019 -0.00009 0.00009 -0.00015 0.00006 0.00001 -0.00004 0.00003 0.00008 -0.00005 -0.00003 0.00005 0.00002 -0.00008 0.00003 0.00000 -0.00003 -0.00009 0.00001 0.00007 -0.00005 0.00002 0.00002 0.00004 -0.00007 0.00003 -0.00003 0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00008 -0.00009 0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00032 -0.00021 -0.00049 -0.00021 -0.00010 -0.00038 0.00142 0.00169 0.00178 0.00118 0.00145 0.00154 0.00006 -0.00018 0.00033 0.00008 -0.00001 0.00022 0.00032 0.00056 -0.00008 0.00007 -0.00041 -0.00026 -0.00058 -0.00066 -0.00050 -0.00058 -0.00048 -0.00056 -0.00235 -0.00281 -0.00293 -0.00338 -0.00255 -0.00301 -0.00012 -0.00002 -0.00036 -0.00026 -0.00008 0.00011 -0.00001 0.00019 0.00014 0.00013 0.00006 0.00005 -0.00043 -0.00027 0.00003 0.00019 0.00046 0.00050 0.00001 0.00005 0.00000 0.00007 -0.00010 -0.00003 -0.00004 0.00004 -0.00023 -0.00015 -0.00004 0.00008 -0.00020 -0.00008 -0.00007 0.00002 -0.00006 0.00003 -0.00003 0.00008 -0.00007 0.00004 0.00004 0.00018 -0.00013 0.00001 0.00016 0.00002 0.00009 -0.00006 0.00003 -0.00009 -0.00005 -0.00017 0.00002 -0.00006 -0.00010 -0.00017 0.00002 0.00014 -0.00007 0.00005 0.00002 0.00009 -0.00009 -0.00002 2.54482 2.83630 2.79820 2.63340 2.68660 2.62513 2.88189 2.08568 2.08365 2.88765 2.09070 2.10147 2.68263 2.68357 2.68145 2.67950 2.67534 2.65987 2.06505 2.66881 2.07324 2.66784 2.07204 2.67195 2.07455 2.67247 2.07422 2.64150 2.06185 2.67526 2.06667 2.67463 2.07123 2.67494 2.07085 2.67186 2.07137 2.67110 2.07094 2.06582 2.07098 2.07074 2.02161 2.09714 2.06617 2.11379 2.07834 2.09101 1.95820 1.85694 1.86881 1.95932 1.92930 1.88679 1.96455 1.87520 1.94709 1.89102 1.90874 1.87393 2.05690 2.16815 2.05696 2.10317 2.10997 2.06998 2.10799 2.09501 2.07909 2.12986 2.06167 2.09089 2.10742 2.08424 2.09145 2.10084 2.07680 2.10541 2.10882 2.08155 2.09274 2.10476 2.08700 2.09143 2.13290 1.97703 2.17257 2.07272 2.09841 2.11162 2.09704 2.09290 2.09319 2.09902 2.09033 2.09384 2.09535 2.09353 2.09429 2.09483 2.09270 2.09564 2.08156 2.07514 2.12648 2.08775 2.09745 2.09796 2.08778 2.09765 2.09774 -1.24204 2.89213 0.87767 1.43059 -0.71843 -2.73288 -1.03688 -3.11726 1.11649 2.56497 0.48459 -1.56484 0.89004 -2.30505 -2.73225 0.35585 -0.00422 -3.09579 3.12761 0.03605 3.07570 -0.02762 -0.05633 3.12354 -1.38207 1.74767 0.70820 -2.44525 2.81646 -0.33698 -0.73248 2.45998 1.33866 -1.75206 -2.90708 0.28538 -3.08086 0.10266 0.00724 -3.09243 3.12421 -0.03123 -0.00580 3.12194 -3.12821 0.02714 0.00176 -3.12608 -3.08572 0.07313 0.00546 -3.11887 3.08035 -0.05968 -0.01122 3.13194 -0.03137 -3.14132 3.06762 -0.04233 0.00451 3.13476 -3.12317 0.00707 0.00328 -3.13777 3.12733 -0.01372 0.00359 -3.13274 3.13134 -0.00499 0.00823 -3.13989 -3.13493 0.00013 0.03152 -3.11359 3.13046 -0.01465 0.01237 -3.12560 3.12208 -0.01590 0.00091 3.13464 -3.12933 0.00440 -0.00634 3.14090 3.13471 -0.00124 -0.00492 -3.13865 3.13140 -0.00233 0.00062 3.13657 -3.13444 0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000018 0.007744 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.435084e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 3 4 5 6 6 14 7 23 24 8 25 26 9 10 12 11 13 15 27 16 28 17 29 18 30 19 31 20 32 20 33 21 34 22 35 21 36 22 37 38 39 40 1.3467 1.5009 1.4806 1.3935 1.4216 1.3892 1.525 1.1037 1.1026 1.5282 1.1064 1.112 1.4196 1.4201 1.419 1.4179 1.4158 1.4075 1.0928 1.4123 1.0971 1.4118 1.0965 1.4139 1.0978 1.4142 1.0976 1.3978 1.0911 1.4157 1.0936 1.4154 1.0961 1.4155 1.0959 1.4139 1.0961 1.4135 1.0959 1.0932 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 4 4 5 1 1 6 2 2 2 7 7 23 2 2 2 8 8 25 2 2 3 4 4 10 5 5 11 6 6 15 7 7 16 8 8 17 7 7 18 8 8 19 3 3 20 9 9 20 10 10 21 11 11 22 12 12 21 13 13 22 14 14 15 16 16 18 17 17 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 5 6 6 6 14 14 7 23 24 23 24 24 8 25 26 25 26 26 3 9 9 10 12 12 11 13 13 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 20 33 33 21 34 34 22 35 35 21 36 36 22 37 37 15 38 38 18 39 39 19 40 40 115.8157 120.1489 118.4 121.1064 119.0881 119.803 112.1892 106.3891 107.0778 112.2727 110.551 108.0927 112.5667 107.4673 111.5579 108.3431 109.3446 107.3602 117.8402 124.2324 117.8602 120.5015 120.8914 118.6037 120.784 120.024 119.1277 122.0273 118.1339 119.7957 120.7453 119.4205 119.8293 120.3651 118.9944 120.6331 120.8234 119.2627 119.9093 120.5921 119.5764 119.8315 122.2115 113.2745 124.4748 118.7609 120.2286 120.9853 120.1493 119.9183 119.9292 120.2665 119.7647 119.9688 120.0553 119.9517 119.9924 120.0243 119.9046 120.07 119.2603 118.902 121.8373 119.622 120.1737 120.2029 119.6209 120.1871 120.1912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 14 14 1 1 6 6 2 2 23 23 24 24 2 2 25 25 26 26 2 2 3 3 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 27 27 7 7 28 28 8 8 29 29 7 7 30 30 8 8 31 31 3 3 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 7 23 24 7 23 24 8 25 26 8 25 26 3 9 3 9 2 9 2 9 20 32 20 32 10 12 10 12 10 12 11 13 11 13 11 13 15 27 15 27 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 20 33 20 33 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 15 38 15 38 14 38 14 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 -71.1455 165.7187 50.315 81.9784 -41.1573 -156.5611 -59.4903 -178.7024 63.8686 146.8942 27.682 -89.747 50.9917 -132.0591 -156.5648 20.3843 -0.2412 -177.3884 179.1806 2.0334 176.2294 -1.5862 -3.2041 178.9803 -79.1535 100.1719 40.6052 -140.0694 161.399 -19.2755 -41.8332 141.1074 76.8676 -100.1918 -166.4172 16.5234 -176.5135 5.8831 0.4351 -177.1684 179.0086 -1.796 -0.3321 178.8633 -179.241 1.5479 0.097 -179.1141 -176.7739 4.2059 0.3115 -178.7087 176.4646 -3.4478 -0.6435 179.4442 -1.7972 -179.9886 175.7675 -2.4239 0.2609 179.606 -178.9312 0.4138 0.1902 -179.7853 179.1942 -0.7813 0.2097 -179.4939 179.4158 -0.2878 0.4736 -179.9066 -179.6142 0.0055 1.8036 -178.4056 179.3693 -0.8399 0.6994 -179.0849 178.8767 -0.9077 0.0504 179.6069 -179.2945 0.262 -0.3641 179.9633 179.6114 -0.0612 -0.2834 -179.8398 179.4201 -0.1362 0.0342 179.7067 -179.585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:21,22,16,18,17,19,15,20,10,12,11,13,9,14,4,5,7,8,6,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:40O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5;s6;s7;s8;s7;s8;s3;s9;s10;s11;s12;s13;s14s15;s16s18;s17s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852609 0.000000 1.250488 2.509869 0.000000 2.666964 1.499893 2.930188 0.000000 3.676339 1.498701 3.422121 2.507071 0.000000 2.323666 1.439217 1.415015 2.477118 2.445991 0.000000 4.145950 2.467742 4.419445 1.508982 3.031398 3.757987 0.000000 3.457700 2.544547 3.514661 3.115628 1.509824 3.092075 3.821220 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8.987326 2.180440 5.514855 4.337676 5.041644 5.584854 7.070363 7.890712 2.514576 5.808919 5.014225 8.042736 8.927182 9.849001 0.000000 7.421193 5.525931 7.315515 4.739334 5.342713 6.412266 3.453744 5.611179 6.835461 3.919652 6.685248 2.179066 5.263124 8.378443 8.014674 3.440091 7.352281 1.096125 6.093837 8.721560 2.179454 7.096698 5.532400 4.767158 6.281538 4.516703 6.408012 5.016620 7.190003 2.508611 4.657889 9.090389 8.515676 4.346815 8.278163 0.000000 8.123565 5.839712 8.161645 5.921216 4.727425 7.113873 6.261762 3.448403 7.625714 7.606249 3.921661 5.545899 2.178606 9.435279 8.992188 8.238900 3.440256 6.385228 1.095904 9.825075 7.705491 2.179773 6.857359 5.125812 5.210262 4.721781 7.092215 8.300664 5.017988 4.545939 2.506591 10.198499 9.513960 9.307424 4.347404 6.198810 0.000000 4.507742 5.325429 3.414273 6.204388 6.205120 3.934650 6.673885 7.499030 3.435642 6.131091 7.681309 7.957906 8.735481 2.150813 2.198219 7.014015 9.030459 8.661939 9.945408 1.093179 8.245127 10.079728 5.874988 7.147737 5.804030 6.600775 4.348334 5.240585 6.909098 8.556022 8.865927 2.544453 2.555490 6.929442 9.370867 9.690627 10.892292 0.000000 7.584102 6.183925 7.296587 5.470026 6.372334 6.587387 3.945090 7.133111 6.786492 3.444066 8.198805 3.443847 7.137285 8.035533 7.636670 2.182574 9.135339 2.181553 8.201617 8.223010 1.095932 9.142998 5.979715 5.952122 7.160950 5.534197 6.494456 4.348419 8.438624 4.350014 6.522099 8.684786 8.027441 2.513070 10.014616 2.513153 8.454649 9.018891 0.000000 7.835868 6.218132 8.173382 6.263755 5.464591 7.456167 7.091439 3.937816 8.237125 8.490333 3.444728 6.728818 3.443319 9.454986 9.515627 9.410063 2.182738 7.856698 2.180985 10.073481 9.134132 1.095799 6.912405 5.297703 5.873624 5.930431 7.990172 8.971727 4.355627 5.724346 4.348707 10.026093 10.193286 10.471557 2.513923 7.871311 2.513696 11.108584 10.026057 0.000000 0.3259687 0.2287101 0.1571454 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= 246 246 246 248 248 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12612 LenP2D= 40295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.93D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 248 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.853135564839 -917.812968175285 0.040167389554 -918.030364616576 -0.217396441291 -917.949376912229 0.080987704347 -918.199043023769 -0.249666111541 -918.232408232002 -0.033365208233 -918.235784544109 -0.003376312107 -918.237067861247 -0.001283317138 -918.237125131990 -0.000057270743 -918.237127556077 -0.000002424088 -918.237353555049 -0.000225998971 -918.237354224364 -0.000000669315 -918.237353502792 0.000000721571 -918.237354617003 -0.000001114211 -918.237354705043 -0.000000088040 -918.237354706346 -0.000000001303 -918.237354706820 -0.000000000474 -918.237354706836 -0.000000000016 -918.237354706831 0.000000000005 -918.237354707 19 9.145097036408e+02 -5.568581523566e+03 2.019769297042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.86735075e-02 -6.06694034e-01 7.26429087e-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 36 37 38 39 40 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017119863 0.062932848 -0.064113228 0.018987414 -0.008529946 -0.020151748 -0.012050507 -0.047297992 0.044964501 0.001887682 0.000373689 -0.008649766 -0.013496543 0.005561273 0.017183882 -0.018169918 0.002619078 0.016512503 0.007655719 -0.005120303 -0.003281106 -0.010052929 -0.003920282 0.004367758 -0.000425496 0.000320110 0.003277355 -0.001658489 -0.005938437 0.002980276 0.001969375 -0.003487231 0.001446895 0.002780903 0.001335317 -0.002209484 -0.003369621 0.004293697 -0.001991037 0.005390943 -0.015941421 0.002967094 -0.003817708 -0.007888790 0.015187374 -0.007542965 -0.003423842 0.005844303 0.008163896 -0.006242703 0.001314912 -0.000423706 0.010090367 -0.004633877 -0.000212267 0.008966962 -0.004946017 0.008629884 -0.004354085 -0.009556962 -0.007230091 0.007338390 0.001329326 0.008433343 0.003926045 -0.003062395 0.003163386 0.001936172 0.006071635 -0.009031477 -0.002071623 0.005039068 -0.000237366 0.000374521 -0.005525927 0.004731323 -0.005120766 -0.002634533 -0.000919710 0.002051663 -0.001755930 0.001144467 -0.003539455 0.001379710 -0.000669488 -0.005070244 0.003651437 0.004625479 0.000171791 -0.002925590 -0.004108726 0.002196197 0.000751610 -0.003309138 0.005735472 0.000890604 -0.000580882 -0.002940484 0.002426242 -0.004309084 -0.001196040 0.002856684 0.004571287 -0.002392939 0.000978134 0.000050287 0.004856502 -0.001863147 0.000393057 0.004732087 -0.002127619 0.001232492 -0.001409066 -0.001610369 -0.004105057 0.003853498 0.001035188 0.004790366 0.002219969 -0.001417756 0.064113228 0.011967998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.261408701524 -918.262939635030 -0.001530933506 -918.262894144269 0.000045490761 -918.262947282849 -0.000053138580 -918.262947682371 -0.000000399522 -918.263060315806 -0.000112633435 -918.263061028684 -0.000000712878 -918.263060603149 0.000000425535 -918.263061145241 -0.000000542092 -918.263061209517 -0.000000064276 -918.263061217075 -0.000000007558 -918.263061217340 -0.000000000265 -918.263061217465 -0.000000000125 -918.263061217423 0.000000000042 -918.263061217 14 9.135827579030e+02 -5.494748221689e+03 1.983213517727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.730811 -14.117925 -14.029436 -9.986765 -9.945485 -9.942217 -9.922734 -9.922093 -9.921368 -9.919854 -9.918712 -9.910847 -9.910649 -9.909700 -9.909182 -9.908649 -9.906104 -9.905788 -9.905506 -9.904549 -9.903432 -9.902763 -0.990552 -0.874912 -0.809224 -0.780212 -0.774080 -0.718936 -0.715781 -0.703325 -0.679459 -0.676045 -0.672609 -0.637550 -0.613405 -0.591572 -0.559524 -0.548639 -0.544424 -0.532009 -0.521973 -0.481918 -0.471049 -0.460534 -0.451634 -0.449289 -0.438349 -0.419162 -0.413853 -0.407485 -0.407046 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0.88448 0.90538 0.81146 0.13080 0.07617 0.15259 0.49871 0.19405 0.51446 0.24249 0.51155 0.24658 0.51253 0.25366 0.51564 0.23458 0.51560 0.24561 0.51181 0.22006 0.51534 0.24324 0.51588 0.25081 0.50878 0.21490 0.51449 0.24605 0.51620 0.25851 0.51576 0.25439 0.51631 0.25825 0.51608 0.25676 0.51252 0.25498 0.51602 0.25607 0.51573 0.25457 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.372122 -0.151382 -0.044383 -0.639688 -0.539289 0.373024 0.507860 0.464945 -0.292388 -0.376981 -0.368665 -0.413003 -0.448428 -0.251645 -0.226327 -0.232131 -0.232458 -0.234780 -0.224341 -0.183741 -0.243910 -0.241198 0.307246 0.243045 0.241865 0.233810 0.249784 0.238793 0.268128 0.241423 0.233315 0.276317 0.239458 0.225291 0.229851 0.225436 0.227159 0.232498 0.227913 0.229697 0.00000 -4.36265734e-01 1.36885339e-01 1.37458977e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1089 0.3479 3.4939 3.6821 -122.4832 -110.4217 -133.8329 7.3137 -2.5822 -3.0186 -0.2372 11.8242 -11.5870 7.3137 -2.5822 -3.0186 8.9745 -23.3825 38.7288 -5.3804 33.1089 -13.5029 2.5754 2.0054 29.1910 -9.0026 -3768.7853 -4039.0464 -966.2852 -381.2927 -349.2213 -266.4399 -14.9713 -288.6214 -135.5830 -1375.5063 -919.7648 -931.6214 -26.2703 -93.9253 -101.4088 0 -918.2630612 5.01E-9 2.146E-5 -0.1763823,8.7910161,-8.6146338,5.4375743,-1.9197742,-2.2442921 C01 [X(C19H18N2O1)] -0.4362657 0.1368853 1.3745898 @ 0.000022514 -0.000044019 -0.000033157 0.000014243 0.000005863 -0.000066335 -0.000010629 -0.000026885 0.000048063 0.000002856 0.000026978 0.000028103 0.000034172 0.000078379 0.000098045 -0.000033273 -0.000009444 0.000029317 -0.000015842 0.000008597 -0.000019134 -0.000038668 -0.000005845 0.000058020 0.000020453 -0.000004795 -0.000026118 0.000014429 0.000005683 -0.000011239 0.000036340 0.000016042 -0.000001733 0.000003612 -0.000027792 -0.000005758 0.000002729 -0.000002194 -0.000031891 0.000006798 -0.000010049 -0.000022600 0.000004527 -0.000017916 -0.000012225 -0.000003498 0.000002363 -0.000009410 -0.000005405 -0.000028616 0.000000989 -0.000000785 -0.000005704 0.000004428 0.000014922 0.000014334 -0.000016775 -0.000004544 0.000041325 0.000023839 -0.000011518 -0.000001047 0.000009082 -0.000027612 0.000013580 0.000010186 -0.000010974 -0.000015435 -0.000021880 -0.000015906 0.000010092 0.000014549 -0.000003492 -0.000012074 -0.000049818 -0.000022430 -0.000014230 0.000016232 0.000001659 0.000010029 -0.000007530 0.000009692 0.000005604 0.000008154 0.000001794 0.000009250 0.000007315 -0.000001999 -0.000005177 -0.000005362 -0.000004327 -0.000005467 0.000005201 0.000007696 0.000001528 -0.000003359 0.000001619 -0.000000751 -0.000005417 0.000007297 -0.000009078 -0.000003283 -0.000003594 0.000011506 0.000003430 0.000001508 -0.000000827 -0.000006701 -0.000005515 -0.000003889 0.000002640 0.000009738 -0.000004322 -0.000002823 0.000003838 -0.000005852 -0.000011812 -0.000002421 0.000000255 0.000006768 272.2160999999998 AuxInfo=1/0/N:21,22,16,18,17,19,15,20,10,12,11,13,9,14,4,5,7,8,6,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:40O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5;s6;s7;s8;s7;s8;s3;s9;s10;s11;s12;s13;s14s15;s16s18;s17s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000298431 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,16,18,17,19,15,20,10,12,11,13,9,14,4,5,7,8,6,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:40O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5;s6;s7;s8;s7;s8;s3;s9;s10;s11;s12;s13;s14s15;s16s18;s17s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11072.inp" -scrdir="/scratch/" chk=000298431-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298431 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000054 0.113336 0.027400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.491825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.6888751864 256 600 256 77 77 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:21,22,16,18,17,19,15,20,10,12,11,13,9,14,4,5,7,8,6,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:40O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5;s6;s7;s8;s7;s8;s3;s9;s10;s11;s12;s13;s14s15;s16s18;s17s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769290 0.000000 1.346683 2.411080 0.000000 2.833323 1.500923 3.018960 0.000000 4.188974 1.480645 3.729328 2.525992 0.000000 2.410964 1.393526 1.421631 2.509117 2.469202 0.000000 3.977458 2.511446 3.929990 1.525018 3.156181 3.268268 0.000000 4.851526 2.502839 4.746428 3.046834 1.528156 3.720782 3.859801 0.000000 3.678167 2.486586 2.433662 3.712396 2.932073 1.419645 4.106033 4.379823 0.000000 4.156081 3.271041 3.920697 2.557511 4.100207 3.469143 1.420116 5.087564 4.070000 0.000000 4.578435 2.972426 4.760751 3.408378 2.561952 4.083757 4.595724 1.417895 4.968761 5.822164 0.000000 5.290875 3.459283 5.264579 2.561501 3.563364 4.434577 1.418997 3.932020 5.119195 2.441265 4.858504 0.000000 6.182930 3.721243 6.071571 4.023282 2.550438 4.957618 4.459919 1.415766 5.457517 5.746245 2.443167 4.062287 0.000000 2.358462 3.684477 1.389177 4.350421 4.870447 2.431865 5.069613 5.995532 2.776289 4.757388 6.017200 6.431255 7.314753 0.000000 4.176501 3.768104 2.831179 4.895204 4.319068 2.473051 5.257608 5.727950 1.407547 4.940876 6.191259 6.361422 6.834096 2.427497 0.000000 5.537984 4.537873 5.230634 3.859151 5.122271 4.711525 2.462094 6.101452 5.045575 1.412287 6.990616 2.821641 6.526801 5.915843 5.816105 0.000000 5.744118 4.348403 6.082623 4.561476 3.858804 5.486777 5.679481 2.455089 6.371689 6.993477 1.411804 5.721842 2.820780 7.337035 7.582620 8.106251 0.000000 6.436459 4.678930 6.305162 3.863801 4.707067 5.466114 2.463517 5.179270 5.929867 2.823561 6.212429 1.413946 5.107957 7.334384 7.068469 2.445532 7.039070 0.000000 7.094739 4.895649 7.159633 5.044008 3.854672 6.168812 5.576685 2.458101 6.762486 6.936500 2.825770 5.069956 1.414200 8.437789 8.118385 7.715766 2.445326 6.092627 0.000000 3.652342 4.233734 2.440052 5.148990 5.131252 2.842113 5.661967 6.427555 2.429634 5.235664 6.645828 6.934400 7.664531 1.397817 1.415739 6.211285 8.012539 7.702996 8.878753 0.000000 6.543404 5.122404 6.294027 4.374096 5.381001 5.583370 2.849166 6.143960 5.899639 2.450664 7.161068 2.449660 6.259013 7.116525 6.830496 1.415371 8.130157 1.413891 7.353922 7.389497 0.000000 6.910759 5.151442 7.167657 5.271656 4.368913 6.392603 6.109792 2.842018 7.154996 7.491242 2.451813 5.819580 2.449179 8.450758 8.447921 8.435440 1.415516 6.992972 1.413522 9.034583 8.222334 0.000000 2.020922 2.098963 2.579316 1.103663 3.416200 2.638787 2.195358 3.926693 3.983181 2.782132 3.978995 3.401769 5.010887 3.859567 4.944879 4.158400 5.087925 4.597944 5.936379 4.887011 4.903594 5.972306 0.000000 3.463460 2.107274 3.862455 1.102634 2.681761 3.356690 2.173029 2.596002 4.555903 3.448170 2.777537 2.673601 3.443258 5.241242 5.801918 4.621797 3.716451 4.077311 4.244319 6.083196 4.876084 4.361364 1.785980 0.000000 4.502286 2.097568 3.819885 3.445774 1.106374 2.540366 4.114027 2.150228 2.583169 4.865230 2.962409 4.597109 3.121188 4.751959 3.849069 5.866434 4.236606 5.650195 4.350791 4.786824 6.212236 4.803145 4.183641 3.683834 0.000000 4.907937 2.153809 4.359574 2.851396 1.112022 3.012305 2.906133 2.167409 3.199497 3.772696 3.456201 3.022668 2.631149 5.426439 4.585323 4.541821 4.617974 3.944770 4.041200 5.547326 4.617942 4.855358 3.862984 3.087960 1.787416 0.000000 4.563715 2.727520 3.418174 3.970950 2.622597 2.161610 4.149924 4.108504 1.092769 4.233303 4.954565 4.901223 4.970871 3.867629 2.168858 5.029145 6.312368 5.608550 6.327268 3.422441 5.665735 6.903523 4.499657 4.707360 2.181633 2.609593 0.000000 3.493202 3.274236 3.202015 2.756695 4.375212 3.079950 2.179696 5.469526 3.710221 1.097121 6.037865 3.436125 6.333892 3.859249 4.350402 2.177080 7.282664 3.920571 7.535799 4.406746 3.443268 7.956702 2.612916 3.789571 4.990675 4.257613 4.136501 0.000000 3.710675 2.680311 3.972379 3.229561 2.755550 3.549807 4.623704 2.172536 4.555319 5.698656 1.096486 5.187641 3.432590 5.180702 5.644434 6.984329 2.184726 6.575997 3.922131 5.910589 7.364548 3.448930 3.531236 2.812811 3.019091 3.803297 4.771826 5.715418 0.000000 5.590459 3.598381 5.673124 2.761150 3.433751 4.798897 2.177539 3.367828 5.556758 3.435904 4.255823 1.097809 3.271749 6.941030 6.887893 3.919402 4.923317 2.180003 4.109776 7.493715 3.443579 4.867546 3.692580 2.432037 4.511113 3.005210 5.284185 4.342738 4.768086 0.000000 6.675155 4.022260 6.412248 4.320734 2.747833 5.170777 4.398875 2.177900 5.468106 5.577268 3.438077 3.801066 1.097634 7.595583 6.843903 6.153638 3.918399 4.606486 2.179248 7.807077 5.740503 3.442474 5.392783 3.920558 3.297289 2.371399 4.811050 6.274196 4.337834 3.114929 0.000000 2.481327 4.489015 2.078003 4.939676 5.771050 3.374015 5.715013 6.774529 3.863744 5.358128 6.631902 7.115518 8.126624 1.091084 3.447645 6.517122 7.875907 8.028802 9.174234 2.207021 7.773279 9.067283 4.241131 5.775392 5.713517 6.376497 4.954393 4.377343 5.708960 7.624188 8.480148 0.000000 5.270103 4.656524 3.924790 5.825177 4.971264 3.459144 6.047077 6.402711 2.174221 5.668083 6.972472 7.041093 7.395380 3.426168 1.093647 6.366236 8.344775 7.620412 8.702939 2.189656 7.317762 9.125929 5.964839 6.717591 4.374827 5.100298 2.501472 5.149931 6.505753 7.583725 7.295258 4.375152 0.000000 5.997075 5.314278 5.612640 4.733551 5.984875 5.242637 3.452540 7.070803 5.430951 2.177156 7.935785 3.917663 7.553924 6.067048 5.964814 1.096055 9.099836 3.439352 8.774547 6.260699 2.180049 9.483762 4.875863 5.581550 6.626437 5.424424 5.489158 2.504698 7.846056 5.015395 7.162695 6.600714 6.431598 0.000000 5.931764 5.012622 6.425111 5.180562 4.734902 6.041312 6.425603 3.445562 7.003779 7.700302 2.174903 6.578948 3.916616 7.627861 8.120102 8.882327 1.095855 7.930256 3.439211 8.399615 8.987327 2.180440 5.514855 4.337676 5.041644 5.584853 7.070363 7.890712 2.514576 5.808918 5.014225 8.042735 8.927182 9.849001 0.000000 7.421193 5.525932 7.315516 4.739335 5.342713 6.412266 3.453745 5.611180 6.835462 3.919653 6.685249 2.179067 5.263124 8.378444 8.014675 3.440091 7.352282 1.096125 6.093837 8.721561 2.179455 7.096698 5.532400 4.767159 6.281539 4.516704 6.408013 5.016620 7.190004 2.508612 4.657889 9.090390 8.515675 4.346815 8.278163 0.000000 8.123565 5.839712 8.161644 5.921216 4.727425 7.113873 6.261762 3.448403 7.625714 7.606249 3.921661 5.545900 2.178606 9.435280 8.992188 8.238900 3.440257 6.385228 1.095904 9.825075 7.705491 2.179773 6.857359 5.125813 5.210262 4.721781 7.092215 8.300664 5.017988 4.545940 2.506591 10.198499 9.513959 9.307423 4.347404 6.198811 0.000000 4.507742 5.325429 3.414274 6.204387 6.205120 3.934650 6.673885 7.499030 3.435643 6.131091 7.681308 7.957906 8.735481 2.150813 2.198218 7.014015 9.030459 8.661939 9.945408 1.093179 8.245127 10.079728 5.874988 7.147736 5.804029 6.600775 4.348334 5.240586 6.909098 8.556022 8.865927 2.544453 2.555490 6.929442 9.370867 9.690627 10.892291 0.000000 7.584102 6.183925 7.296588 5.470026 6.372334 6.587387 3.945091 7.133111 6.786493 3.444066 8.198805 3.443847 7.137284 8.035534 7.636671 2.182574 9.135340 2.181553 8.201617 8.223010 1.095932 9.142999 5.979715 5.952122 7.160951 5.534197 6.494457 4.348419 8.438625 4.350014 6.522099 8.684787 8.027440 2.513070 10.014617 2.513152 8.454649 9.018892 0.000000 7.835868 6.218132 8.173382 6.263755 5.464591 7.456167 7.091438 3.937816 8.237125 8.490333 3.444728 6.728819 3.443319 9.454987 9.515628 9.410063 2.182738 7.856699 2.180986 10.073481 9.134132 1.095799 6.912405 5.297704 5.873624 5.930431 7.990173 8.971727 4.355626 5.724345 4.348708 10.026093 10.193286 10.471557 2.513922 7.871311 2.513696 11.108584 10.026057 0.000000 C19H18N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:21,22,16,18,17,19,15,20,10,12,11,13,9,14,4,5,7,8,6,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:40O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5;s6;s7;s8;s7;s8;s3;s9;s10;s11;s12;s13;s14s15;s16s18;s17s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3259687 0.2287101 0.1571454 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= 14196 NPrTT= 72906 LenC2= 12612 LenP2D= 40295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.93D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.899173916781 -917.752139404662 0.147034512119 -918.021352249418 -0.269212844756 -917.979295403588 0.042056845830 -918.212965230510 -0.233669826922 -918.255247959305 -0.042282728795 -918.259350315448 -0.004102356143 -918.262876912717 -0.003526597269 -918.263005309983 -0.000128397266 -918.263011833256 -0.000006523273 -918.263018965378 -0.000007132122 -918.263015178048 0.000003787331 -918.263019802967 -0.000004624919 -918.263019748062 0.000000054905 -918.263019877414 -0.000000129352 -918.263019883505 -0.000000006091 -918.263019883895 -0.000000000390 -918.263019883927 -0.000000000032 -918.263019883928 -0.000000000001 -918.263019884 19 9.135829997491e+02 -5.494748543890e+03 1.983213649071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588870. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 6.08D+02 1.55D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 3.18D+02 3.88D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.16D+00 8.37D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.65D-04 1.34D-03. 90 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 6.95D-08 2.06D-05. 8 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 5.69D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.55D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.318 29.746 209.501 -15.917 27.600 171.519 533.222 73.864 362.526 -57.663 91.656 434.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4345.700S 2018-04-19T03:46:21.000+02:00 -18.73081 -14.11793 -14.02943 -9.98677 -9.94549 -9.94221 -9.92273 -9.92209 -9.92137 -9.91983 -9.91872 -9.91086 -9.91063 -9.90968 -9.90916 -9.90863 -9.90611 -9.90579 -9.90551 -9.90453 -9.90345 -9.90278 -0.99055 -0.87491 -0.80923 -0.78020 -0.77408 -0.71894 -0.71578 -0.70333 -0.67946 -0.67604 -0.67262 -0.63755 -0.61341 -0.59157 -0.55952 -0.54863 -0.54443 -0.53201 -0.52197 -0.48192 -0.47104 -0.46052 -0.45164 -0.44929 -0.43835 -0.41916 -0.41385 -0.40748 -0.40704 -0.40150 -0.39325 -0.38516 -0.38009 -0.37377 -0.37157 -0.36540 -0.36204 -0.35093 -0.33635 -0.33044 -0.32132 -0.31762 -0.30814 -0.30426 -0.30133 -0.29802 -0.29387 -0.26645 -0.22968 -0.22534 -0.22503 -0.22231 -0.20146 -0.18606 -0.16921 -0.06904 -0.05162 -0.04383 -0.04255 -0.03636 -0.03318 0.06337 0.06942 0.07984 0.08844 0.09104 0.09675 0.10042 0.10901 0.11653 0.12228 0.12588 0.12858 0.13101 0.13390 0.13627 0.13957 0.14049 0.14348 0.14508 0.15022 0.16179 0.16884 0.17655 0.18351 0.18761 0.19768 0.20655 0.21093 0.21929 0.22545 0.23015 0.24481 0.24692 0.25139 0.25346 0.25751 0.26512 0.27061 0.27940 0.28727 0.29053 0.29291 0.30304 0.30449 0.30783 0.31098 0.32425 0.33209 0.33421 0.34121 0.34356 0.35015 0.35212 0.35583 0.36252 0.36561 0.36743 0.36937 0.37228 0.37823 0.38133 0.38261 0.38934 0.39029 0.40427 0.40484 0.41001 0.41473 0.41756 0.42217 0.42791 0.43278 0.44096 0.44258 0.45063 0.45891 0.47360 0.47488 0.49364 0.49902 0.51825 0.52283 0.53295 0.53561 0.56063 0.56203 0.57577 0.57974 0.58590 0.59776 0.60654 0.61775 0.62285 0.62546 0.63417 0.63732 0.65152 0.65920 0.66366 0.67588 0.70671 0.71949 0.72736 0.73240 0.75331 0.77000 0.80281 0.83501 0.84043 0.86562 0.87921 0.89359 0.90769 0.91145 0.91518 0.92243 0.93222 0.93477 0.94930 0.95988 0.96901 0.98111 1.00649 1.02077 1.03370 1.03792 1.05011 1.07612 1.09154 1.09872 1.11492 1.13374 1.14148 1.15999 1.17516 1.19349 1.19859 1.23923 1.25737 1.26783 1.31186 1.33296 1.33867 1.37140 1.40522 1.42706 1.47217 1.50165 1.51325 1.59532 1.66612 22.29209 22.33030 22.35394 22.48163 22.53342 22.53684 22.55368 22.55715 22.56399 22.61832 22.62911 22.63916 22.66273 22.68272 22.68578 22.69755 22.73043 22.77656 22.78394 31.43437 31.57430 41.54809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.372139 -0.151467 -0.044417 -0.639250 -0.539400 0.373006 0.507448 0.465202 -0.292419 -0.376887 -0.368599 -0.412878 -0.448601 -0.251620 -0.226357 -0.232064 -0.232477 -0.234741 -0.224345 -0.183707 -0.243928 -0.241209 0.307209 0.242945 0.241904 0.233822 0.249804 0.238755 0.268109 0.241416 0.233300 0.276294 0.239479 0.225262 0.229865 0.225418 0.227166 0.232481 0.227929 0.229694 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C C C C C C C C C -0.372139 -0.151467 -0.044417 -0.089097 -0.063674 0.373006 0.507448 0.465202 -0.042616 -0.138132 -0.100491 -0.171462 -0.215302 0.024674 0.013122 -0.006802 -0.002612 -0.009323 0.002821 0.048774 -0.015999 -0.011515 0.00000 -2.79714549e-03 2.89101030e-01 1.41947054e+00 2.83318270e+02 2.97458771e+01 2.09501495e+02 -1.59172241e+01 2.75995722e+01 1.71518918e+02 -11.4245 -4.3720 -1.7820 -0.0008 -0.0007 -0.0007 13.5303 21.4924 34.1220 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5392 21.4622 34.0151 38.7396 47.0235 62.3743 111.0579 118.4619 186.6154 195.5622 207.9552 240.3004 268.4828 292.3886 378.3325 381.5838 403.2925 405.9666 406.5438 463.2433 471.8229 480.0205 505.1086 546.3969 563.0235 575.0845 602.2808 616.3940 617.2157 621.2257 703.2283 704.8074 707.4786 719.1909 743.8030 754.0503 765.0085 805.0146 812.4319 828.8835 835.2798 854.5668 861.9675 908.2608 912.0507 921.7476 938.1836 949.7055 963.4030 977.2738 984.6760 989.6231 990.2304 996.0633 1000.9002 1020.5464 1025.5055 1029.4338 1043.7158 1084.3959 1086.8615 1089.8559 1124.0029 1156.6106 1171.5912 1172.3059 1185.7127 1186.7893 1195.5931 1208.8371 1209.4696 1221.5921 1242.4416 1274.3973 1297.0640 1316.1635 1321.8263 1337.0840 1355.1068 1375.2074 1385.9413 1392.1547 1410.7255 1440.5610 1441.8325 1467.6301 1478.4920 1484.6839 1491.0582 1501.5245 1544.3355 1591.2929 1595.1865 1608.4102 1610.9897 1614.7912 2935.2264 3010.1277 3021.1844 3078.5514 3112.3644 3113.7851 3117.7189 3125.0610 3130.7105 3135.5248 3142.2525 3146.6996 3154.2738 3160.6647 3163.1806 3169.3059 3181.8314 3207.1636 4.1836 5.2373 4.6120 3.8942 5.8354 4.6646 5.0258 4.0021 4.7837 5.6241 4.5269 5.7099 4.0123 3.1961 5.5118 2.8405 2.8031 2.7899 2.3882 3.8744 3.2635 4.2688 4.8502 4.2608 5.4874 5.4530 4.1137 6.3402 6.3545 4.9210 2.8547 2.1902 2.6316 2.5661 1.3402 1.6127 2.5317 4.0108 3.3800 1.3796 4.8681 1.2501 1.2485 1.5198 1.6215 1.4054 2.0510 1.3011 1.8912 1.3961 1.4025 5.8445 5.6760 1.3189 1.3511 2.3620 2.2293 2.1159 2.0945 1.6513 1.6770 2.2685 2.1125 1.1706 1.0550 1.0551 1.1122 1.1312 2.9676 2.8755 2.8216 1.6540 1.3058 2.9604 1.7313 1.3530 1.2875 1.3154 1.4862 4.2689 4.5457 2.8048 2.1921 2.1540 2.0731 1.1877 1.9739 2.0486 1.2433 2.8199 6.7258 5.9947 6.0777 5.8450 6.0637 6.0063 1.0660 1.0618 1.0927 1.1024 1.0873 1.0870 1.0867 1.0862 1.0911 1.0912 1.0959 1.0960 1.0865 1.1014 1.1014 1.0911 1.0975 1.0977 0.0003 0.0014 0.0031 0.0034 0.0076 0.0107 0.0365 0.0331 0.0982 0.1267 0.1153 0.1943 0.1704 0.1610 0.4648 0.2437 0.2686 0.2709 0.2326 0.4899 0.4281 0.5795 0.7291 0.7495 1.0249 1.0626 0.8792 1.4193 1.4263 1.1189 0.8318 0.6410 0.7761 0.7820 0.4368 0.5402 0.8730 1.5314 1.3145 0.5584 2.0011 0.5379 0.5465 0.7387 0.7947 0.7035 1.0636 0.6914 1.0342 0.7856 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