Gaussian 09 GINC-KIMIK2031 CBGUSER 000286964 EM64L-G09RevD.01 15-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 308.24819999999977 0 1 AuxInfo=1/0/N:15,24,25,13,14,20,21,22,23,7,8,16,17,18,19,6,11,4,9,10,5,12,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;;s2;s6;s1s9s11;s7;s8;s13s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s6;s7;s8;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9590.inp" -scrdir="/scratch/" chk=000286964.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 000286964 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 16 14 14 12 12 12 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 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 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 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 R43 R44 R45 1 2 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 12 3 10 32 5 5 7 8 6 11 26 13 27 14 28 12 16 17 18 19 12 29 15 30 15 31 33 20 34 21 35 22 36 23 37 24 38 24 39 25 40 25 41 42 43 1.2148 1.3577 1.4361 1.0298 1.3092 1.4884 1.4034 1.4028 1.4784 1.3371 1.0976 1.3971 1.0884 1.3977 1.0894 1.4938 1.4024 1.4039 1.41 1.4072 1.4909 1.0919 1.3991 1.089 1.3984 1.089 1.0884 1.3971 1.0909 1.3969 1.0934 1.3959 1.0866 1.3945 1.0909 1.3995 1.0889 1.3987 1.089 1.3981 1.0899 1.3997 1.0901 1.0899 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 3 3 10 2 5 5 7 3 3 4 5 5 11 4 4 13 4 4 14 12 12 16 2 2 18 6 6 12 1 1 9 7 7 15 8 8 15 13 13 14 9 9 20 9 9 21 10 10 22 10 10 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 2 2 2 3 4 4 4 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 23 23 23 24 24 24 25 25 25 10 32 32 5 7 8 8 4 6 6 11 26 26 13 27 27 14 28 28 16 17 17 18 19 19 12 29 29 9 11 11 15 30 30 15 31 31 14 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 24 39 39 25 40 40 25 41 41 21 42 42 23 43 43 117.2136 120.9487 116.6984 121.7604 119.8992 119.8963 120.203 116.2641 128.3627 115.3728 123.3648 115.0034 121.6203 119.6599 120.2968 120.0397 119.7091 119.9176 120.3708 121.6672 118.4344 119.887 117.0066 122.2853 120.6321 121.6169 122.9757 115.407 121.8708 121.4661 116.65 120.2483 119.7954 119.9561 120.2031 119.7945 120.0021 119.9738 119.9892 120.0366 119.8953 120.3338 119.7683 120.0537 119.3358 120.6094 119.1008 121.0762 119.8227 119.1436 120.2072 120.6492 120.0945 119.9228 119.9826 119.9261 119.9623 120.111 120.6493 119.4513 119.8992 120.6991 119.4786 119.8222 120.1379 119.9111 119.9508 119.7735 120.1388 120.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 32 3 3 32 32 2 2 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 5 5 26 26 4 4 27 27 4 4 28 28 16 16 17 17 12 12 17 17 12 12 16 16 2 2 19 19 2 2 18 18 6 6 29 29 7 7 30 30 8 8 31 31 9 9 34 34 9 9 35 35 10 10 36 36 10 10 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 41 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 10 10 10 10 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 12 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 5 5 18 19 18 19 4 6 3 6 3 6 13 27 13 27 14 28 14 28 11 26 11 26 12 29 12 29 15 30 15 30 15 31 15 31 1 11 1 11 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 1 9 1 9 14 33 14 33 13 33 13 33 24 38 24 38 24 39 24 39 25 40 25 40 25 41 25 41 21 42 21 42 20 42 20 42 23 43 23 43 22 43 22 43 -169.0696 -15.2457 166.4655 -16.6877 11.5198 -171.6333 -176.8493 3.3994 -118.0686 61.7156 62.3683 -117.8475 -179.0235 1.6617 0.5382 -178.7766 179.0163 -1.5486 -0.5455 178.8897 -54.148 127.0635 126.0988 -52.6897 179.5209 -0.7023 -1.7685 178.0083 -0.1241 -179.9358 179.1925 -0.6192 0.1383 179.9669 -179.2942 0.5343 156.1843 -25.1127 -22.5882 156.1148 -179.2955 0.1196 -0.5405 178.8747 179.6752 0.0354 0.8802 -178.7597 176.4332 -3.3381 -0.4688 179.7598 -176.4752 3.618 0.2598 -179.647 -43.1349 138.1564 137.0723 -41.6363 -0.2813 179.9434 179.5301 -0.2452 0.2741 -179.9507 -179.5541 0.2211 -0.0999 179.8384 -179.5184 0.4199 -0.5771 179.7136 179.0581 -0.6512 0.3753 -179.7872 -179.8505 -0.0129 0.0464 -179.9691 179.9527 -0.0627 0.4047 -179.7741 -179.5336 0.2875 -0.0651 -179.8862 179.6439 -0.1772 -0.0758 179.859 -179.9126 0.0222 -0.1391 179.9261 179.8764 -0.0584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14091 LenP2D= 43184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.66D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00513 0.00619 0.01072 0.01220 0.01570 0.01691 0.01750 0.01837 0.01921 0.01951 0.01992 0.02048 0.02050 0.02068 0.02074 0.02080 0.02083 0.02090 0.02100 0.02102 0.02103 0.02104 0.02105 0.02109 0.02110 0.02112 0.02114 0.02116 0.02117 0.02119 0.02120 0.02128 0.02133 0.02140 0.02206 0.02456 0.03380 0.04015 0.04646 0.13283 0.15138 0.15674 0.15932 0.15967 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16017 0.16024 0.16057 0.16072 0.16146 0.20510 0.21220 0.21806 0.21897 0.22000 0.22010 0.22011 0.22070 0.22238 0.22356 0.23491 0.23605 0.23812 0.24796 0.25054 0.25617 0.26099 0.30187 0.32110 0.32711 0.33215 0.34068 0.34434 0.34588 0.34659 0.34723 0.34806 0.34826 0.34836 0.34882 0.34927 0.34933 0.34941 0.34969 0.35031 0.35098 0.35175 0.35417 0.36722 0.38299 0.39453 0.41141 0.41590 0.41637 0.41949 0.42213 0.42519 0.43279 0.44688 0.45151 0.45395 0.45645 0.45751 0.45860 0.45976 0.46047 0.46239 0.46528 0.47343 0.51562 0.53745 0.54704 0.59308 0.75017 0.86302 RFO step: Lambda=-2.49453536D-08. 1 2 0.00094472 0.00000062 0.00000035 0.00000001 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 R43 R44 R45 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 A70 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 2.41359 2.56376 2.67336 1.94876 2.54422 2.81716 2.68878 2.69020 2.77245 2.60524 2.07884 2.66816 2.07077 2.66176 2.06753 2.84476 2.68811 2.68817 2.68472 2.68268 2.81211 2.07019 2.67043 2.07055 2.67650 2.07098 2.07051 2.66789 2.06900 2.66036 2.06929 2.66430 2.07430 2.66287 2.06477 2.67213 2.07016 2.67658 2.07006 2.67370 2.07024 2.67637 2.07076 2.07066 2.06903 2.10650 2.10730 2.05807 2.11069 2.10557 2.11029 2.06731 2.01243 2.20120 2.06874 2.24670 2.02866 2.00781 2.10739 2.09536 2.08019 2.10673 2.06952 2.10691 2.15927 2.05107 2.07279 2.06481 2.12039 2.09785 2.09478 2.11844 2.06700 2.09482 2.10411 2.08416 2.09944 2.08804 2.09567 2.10124 2.08906 2.09283 2.08421 2.09933 2.09965 2.10269 2.11121 2.06907 2.10766 2.05588 2.11964 2.09033 2.09651 2.09632 2.08188 2.07812 2.12317 2.09783 2.09086 2.09450 2.09513 2.09367 2.09439 2.10216 2.08441 2.09662 2.11114 2.08071 2.09134 2.09025 2.09541 2.09752 2.08301 2.09943 2.10075 -3.08732 -0.11018 3.01838 -0.14088 0.03671 -3.12254 3.05127 -0.04618 2.80044 -0.38174 -0.33575 2.76526 3.13986 -0.02577 -0.00701 3.11056 3.13542 -0.01346 -0.00089 3.13342 -0.57608 2.57202 2.61093 -0.52415 3.11716 -0.10837 -0.03087 3.02678 0.00808 3.14063 -3.10968 0.02286 0.00775 3.13749 -3.12640 0.00334 2.99660 -0.16027 -0.13334 2.99298 -3.13233 -0.01323 -0.00253 3.11657 3.13802 -0.00043 0.00749 -3.13096 3.12537 -0.02458 0.00120 3.13445 -3.12770 0.01033 -0.00410 3.13392 -0.13443 3.02252 3.08866 -0.03759 -0.00116 3.14159 -3.13367 0.00909 -0.00671 3.13372 -3.13642 0.00401 -0.00476 3.13339 -3.12439 0.01376 -0.00515 3.13754 3.13318 -0.00732 0.00181 3.13928 -3.13144 0.00604 0.00406 -3.14115 -3.13387 0.00410 0.00716 -3.13852 -3.13098 0.00652 -0.00223 -3.13973 3.13827 0.00077 -0.00187 3.14065 -3.13932 0.00320 -0.00110 3.13957 -3.13905 0.00162 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00041 0.00024 -0.00015 -0.00017 0.00002 0.00000 0.00015 0.00006 0.00006 0.00014 0.00005 0.00013 0.00003 0.00002 0.00004 0.00003 -0.00004 0.00000 -0.00005 -0.00001 0.00001 0.00019 -0.00009 0.00009 0.00014 -0.00003 -0.00004 -0.00021 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00003 0.00051 0.00066 0.00050 0.00066 -0.00002 0.00005 -0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 0.00002 0.00005 0.00000 0.00003 -0.00006 -0.00022 0.00011 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00004 0.00002 -0.00002 -0.00004 0.00003 0.00003 0.00003 0.00003 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00005 0.00004 0.00001 -0.00006 0.00007 0.00007 -0.00007 0.00004 -0.00004 -0.00002 -0.00004 0.00000 0.00005 0.00001 0.00007 -0.00001 0.00002 -0.00002 -0.00001 -0.00006 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00005 -0.00002 -0.00004 0.00006 -0.00007 0.00002 0.00006 -0.00006 -0.00017 0.00023 -0.00001 -0.00014 0.00015 -0.00004 0.00002 0.00002 0.00009 -0.00006 -0.00003 0.00000 -0.00003 0.00003 0.00010 -0.00015 0.00002 0.00000 -0.00001 0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00006 -0.00005 0.00006 0.00001 -0.00007 0.00001 0.00008 -0.00009 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00040 0.00023 -0.00024 -0.00024 -0.00007 -0.00007 0.00016 0.00015 0.00008 0.00010 0.00024 0.00025 0.00009 0.00008 -0.00006 -0.00007 -0.00008 -0.00005 0.00007 0.00010 -0.00004 -0.00003 -0.00006 -0.00005 -0.00009 -0.00048 -0.00010 -0.00049 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00006 -0.00003 0.00160 0.00179 0.00149 0.00168 -0.00011 0.00004 0.00000 0.00015 0.00003 0.00000 -0.00007 -0.00011 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00020 0.00037 0.00018 0.00003 0.00000 0.00005 0.00001 -0.00002 0.00001 -0.00005 -0.00001 0.00007 0.00008 -0.00008 -0.00007 0.00007 0.00007 0.00011 0.00011 0.00002 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00007 -0.00005 -0.00007 -0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 2.41356 2.56371 2.67340 1.94877 2.54416 2.81724 2.68885 2.69012 2.77249 2.60521 2.07882 2.66812 2.07077 2.66180 2.06754 2.84483 2.68810 2.68819 2.68470 2.68268 2.81206 2.07020 2.67046 2.07054 2.67647 2.07098 2.07052 2.66790 2.06899 2.66035 2.06929 2.66431 2.07431 2.66288 2.06477 2.67213 2.07017 2.67659 2.07006 2.67371 2.07024 2.67637 2.07076 2.07066 2.06903 2.10648 2.10733 2.05804 2.11074 2.10555 2.11025 2.06737 2.01236 2.20122 2.06880 2.24664 2.02849 2.00804 2.10738 2.09522 2.08034 2.10669 2.06954 2.10693 2.15936 2.05101 2.07275 2.06481 2.12036 2.09788 2.09488 2.11829 2.06702 2.09482 2.10410 2.08417 2.09939 2.08810 2.09566 2.10123 2.08912 2.09278 2.08426 2.09934 2.09958 2.10270 2.11129 2.06898 2.10768 2.05583 2.11967 2.09031 2.09652 2.09632 2.08187 2.07812 2.12320 2.09783 2.09084 2.09450 2.09512 2.09367 2.09439 2.10215 2.08441 2.09661 2.11113 2.08071 2.09134 2.09024 2.09543 2.09751 2.08302 2.09942 2.10075 -3.08692 -0.10996 3.01815 -0.14111 0.03664 -3.12262 3.05144 -0.04603 2.80052 -0.38164 -0.33552 2.76551 3.13995 -0.02569 -0.00706 3.11048 3.13533 -0.01351 -0.00082 3.13352 -0.57612 2.57198 2.61088 -0.52420 3.11707 -0.10885 -0.03098 3.02629 0.00809 3.14062 -3.10966 0.02287 0.00773 3.13749 -3.12646 0.00331 2.99819 -0.15848 -0.13185 2.99466 -3.13244 -0.01319 -0.00253 3.11672 3.13806 -0.00043 0.00742 -3.13107 3.12535 -0.02461 0.00119 3.13441 -3.12770 0.01035 -0.00410 3.13395 -0.13443 3.02232 3.08903 -0.03741 -0.00113 3.14159 -3.13362 0.00910 -0.00673 3.13374 -3.13647 0.00399 -0.00469 3.13347 -3.12447 0.01368 -0.00508 3.13761 3.13329 -0.00721 0.00182 3.13929 -3.13140 0.00606 0.00407 -3.14116 -3.13388 0.00407 0.00709 -3.13857 -3.13105 0.00646 -0.00223 -3.13975 3.13826 0.00075 -0.00187 3.14063 -3.13931 0.00320 -0.00111 3.13957 -3.13904 0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.004399 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.080733e-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 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 12 3 10 32 5 5 7 8 6 11 26 13 27 14 28 12 16 17 18 19 12 29 15 30 15 31 33 20 34 21 35 22 36 23 37 24 38 24 39 25 40 25 41 42 43 1.2772 1.3567 1.4147 1.0312 1.3463 1.4908 1.4228 1.4236 1.4671 1.3786 1.1001 1.4119 1.0958 1.4085 1.0941 1.5054 1.4225 1.4225 1.4207 1.4196 1.4881 1.0955 1.4131 1.0957 1.4163 1.0959 1.0957 1.4118 1.0949 1.4078 1.095 1.4099 1.0977 1.4091 1.0926 1.414 1.0955 1.4164 1.0954 1.4149 1.0955 1.4163 1.0958 1.0957 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 3 3 10 2 5 5 7 3 3 4 5 5 11 4 4 13 4 4 14 12 12 16 2 2 18 6 6 12 1 1 9 7 7 15 8 8 15 13 13 14 9 9 20 9 9 21 10 10 22 10 10 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 2 2 2 3 4 4 4 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 23 23 23 24 24 24 25 25 25 10 32 32 5 7 8 8 4 6 6 11 26 26 13 27 27 14 28 28 16 17 17 18 19 19 12 29 29 9 11 11 15 30 30 15 31 31 14 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 24 39 39 25 40 40 25 41 41 21 42 42 23 43 43 120.6933 120.7393 117.9188 120.9336 120.6405 120.9105 118.4483 115.3038 126.1197 118.5301 128.7266 116.2334 115.0391 120.7446 120.0552 119.186 120.7068 118.5749 120.7169 123.7171 117.5178 118.7618 118.3052 121.4893 120.1978 120.0221 121.3778 118.4304 120.0243 120.5565 119.4133 120.2893 119.6358 120.0729 120.3921 119.6943 119.9102 119.4162 120.2829 120.3008 120.475 120.9636 118.5492 120.7601 117.7932 121.4465 119.7671 120.1211 120.1101 119.2832 119.0677 121.6488 120.1966 119.7973 120.0058 120.0419 119.9584 119.9997 120.4446 119.4277 120.1272 120.9592 119.2157 119.8248 119.7626 120.0582 120.1788 119.3476 120.2884 120.364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 32 3 3 32 32 2 2 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 5 5 26 26 4 4 27 27 4 4 28 28 16 16 17 17 12 12 17 17 12 12 16 16 2 2 19 19 2 2 18 18 6 6 29 29 7 7 30 30 8 8 31 31 9 9 34 34 9 9 35 35 10 10 36 36 10 10 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 10 10 10 10 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 12 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 5 5 18 19 18 19 4 6 3 6 3 6 13 27 13 27 14 28 14 28 11 26 11 26 12 29 12 29 15 30 15 30 15 31 15 31 1 11 1 11 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 1 9 1 9 14 33 14 33 13 33 13 33 24 38 24 38 24 39 24 39 25 40 25 40 25 41 25 41 21 42 21 42 20 42 20 42 23 43 23 43 22 43 22 -176.8907 -6.313 172.9406 -8.0716 2.1036 -178.9086 174.8251 -2.6458 160.4532 -21.872 -19.2372 158.4376 179.9007 -1.4762 -0.4014 178.2217 179.6462 -0.7712 -0.0508 179.5317 -33.0071 147.3657 149.5954 -30.0318 178.6003 -6.2093 -1.7688 173.4216 0.4631 179.9446 -178.1718 1.3097 0.4443 179.7651 -179.1293 0.1916 171.6923 -9.1826 -7.6399 171.4852 -179.4691 -0.7579 -0.1447 178.5665 179.7955 -0.0244 0.4291 -179.3908 179.0703 -1.4082 0.069 179.5905 -179.2041 0.5917 -0.2352 179.5606 -7.7021 173.1775 176.9669 -2.1535 -0.0666 180.0 -179.5458 0.5207 -0.3844 179.549 -179.7038 0.2297 -0.2727 179.53 -179.0146 0.7881 -0.2952 179.7676 179.5181 -0.4192 0.1035 179.8676 -179.4181 0.3461 0.2329 -179.9746 -179.5575 0.2351 0.4104 -179.824 -179.3919 0.3737 -0.1278 -179.8932 179.8094 0.044 -0.1072 179.9458 -179.8697 0.1833 -0.0629 179.8841 -179.8542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 308.24819999999977 AuxInfo=1/0/N:15,24,25,13,14,20,21,22,23,7,8,16,17,18,19,6,11,4,9,10,5,12,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;;s2;s6;s1s9s11;s7;s8;s13s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s6;s7;s8;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.915628 0.000000 5.132168 1.357665 0.000000 5.381261 3.658802 2.377824 0.000000 4.380764 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AuxInfo=1/0/N:15,24,25,13,14,20,21,22,23,7,8,16,17,18,19,6,11,4,9,10,5,12,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;;s2;s6;s1s9s11;s7;s8;s13s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s6;s7;s8;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.188381 0.000000 5.230259 1.356682 0.000000 5.125170 3.671781 2.398082 0.000000 4.291192 2.351826 1.346342 1.490779 0.000000 2.832947 2.909148 2.508738 2.542459 1.467115 0.000000 4.978229 4.864264 3.685141 1.422841 2.531596 2.956049 0.000000 6.453702 4.158807 2.827046 1.423591 2.535633 3.824173 2.445586 0.000000 2.412791 5.201574 5.680796 6.313346 5.147085 3.842247 6.388621 7.626623 0.000000 6.494283 1.414681 2.408581 4.797825 3.646489 4.323454 6.088658 4.969095 6.262651 0.000000 2.403801 3.033417 3.183124 3.814911 2.565887 1.378635 4.170796 5.070685 2.584755 4.348015 0.000000 1.277215 4.398995 4.628428 4.976343 3.894412 2.483551 5.039577 6.302608 1.505381 5.647515 1.488107 0.000000 6.192564 6.111630 4.844598 2.464147 3.829655 4.355006 1.411929 2.823058 7.720543 7.242114 5.575580 6.373505 0.000000 7.429201 5.563038 4.224946 2.461399 3.828952 4.982449 2.820933 1.408542 8.768849 6.326463 6.273581 7.409726 2.443155 0.000000 7.324124 6.410583 5.067978 2.852056 4.342829 5.204365 2.450131 2.451241 8.818249 7.350969 6.493159 7.448065 1.413130 1.416341 0.000000 3.717660 5.107391 5.742378 6.711653 5.461374 4.399716 6.920461 7.953638 1.422486 5.968697 3.034409 2.582048 8.273333 9.150147 9.299934 0.000000 2.810433 6.500856 6.985435 7.468589 6.376649 4.986267 7.416613 8.805263 1.422519 7.541545 3.857287 2.503702 8.686167 9.895261 9.850242 2.448333 0.000000 6.845195 2.434269 3.681709 6.061133 4.781155 5.146915 7.295208 6.328015 6.281513 1.420690 4.859894 5.934077 8.516589 7.701121 8.701165 5.875812 7.449574 0.000000 7.656435 2.472784 2.853955 5.009834 4.200101 5.211916 6.371935 4.806897 7.539534 1.419616 5.460055 6.851965 7.337643 6.024986 7.196751 7.204968 8.859039 2.462225 0.000000 4.870116 6.328643 7.061413 8.106748 6.854295 5.811127 8.290025 9.338233 2.460411 7.030103 4.444154 3.865326 9.623440 10.534637 10.671355 1.411786 2.823128 6.740879 8.264058 0.000000 4.216792 7.495043 8.101569 8.741458 7.601102 6.264571 8.707025 10.070791 2.460473 8.402916 5.039939 3.811908 9.979295 11.185503 11.152414 2.827249 1.407801 8.145175 9.736302 2.448277 0.000000 8.238521 3.726893 4.853874 7.239238 6.054550 6.530937 8.529518 7.326630 7.565505 2.448477 6.256635 7.313787 9.687353 8.643925 9.745457 7.045906 8.697308 1.409889 2.834714 7.763740 9.284214 0.000000 8.916511 3.747122 4.260536 6.388329 5.606867 6.578741 7.757874 6.068098 8.629203 2.440876 6.727326 8.068585 8.674479 7.199523 8.437193 8.177990 9.920888 2.823451 1.409130 9.107386 10.696169 2.443737 0.000000 5.073868 7.424168 8.138303 9.026147 7.810709 6.615227 9.097634 10.312843 2.844440 8.180618 5.280387 4.348303 10.405735 11.478783 11.529280 2.449651 2.446338 7.831989 9.473573 1.414033 1.416386 8.861683 10.329914 0.000000 9.184864 4.246341 5.095229 7.388498 6.408989 7.154598 8.741283 7.225242 8.653399 2.832177 7.077987 8.281517 9.766983 8.434031 9.638088 8.120806 9.862049 2.451769 2.458615 8.896576 10.506042 1.414862 1.416275 10.067030 0.000000 2.423191 3.896663 3.392650 2.748768 2.188471 1.100076 2.762394 4.051177 4.097587 5.296122 2.096323 2.605404 4.048308 5.015772 5.021947 4.937110 5.009482 6.095313 6.154560 6.320272 6.374660 7.481021 7.525873 6.937922 8.115806 0.000000 4.176603 5.024969 4.037251 2.187927 2.751946 2.624682 1.095804 3.443983 5.588365 6.352693 3.642303 4.286327 2.168710 3.916366 3.436301 6.193040 6.543155 7.439110 6.831079 7.529060 7.818675 8.745672 8.236102 8.255675 9.105897 2.290256 0.000000 6.857927 3.705287 2.495570 2.171086 2.731356 4.138134 3.432381 1.094091 7.855057 4.260529 5.271396 6.594865 3.917058 2.180683 3.446573 8.084801 9.077040 5.624721 3.931230 9.444462 10.303467 6.504463 5.118516 10.471755 6.301003 4.537621 4.343653 0.000000 3.365134 2.645986 3.079935 4.231511 2.876683 2.161830 4.758463 5.364939 2.771223 3.786627 1.095500 2.228642 6.157360 6.632465 6.977667 2.671021 4.172733 4.208941 4.917136 4.023007 5.142308 5.554354 6.102134 5.085719 6.381947 3.090421 4.327211 5.423587 0.000000 6.426495 7.027197 5.808274 3.452523 4.703658 4.990120 2.173486 3.918726 8.022806 8.213661 6.115826 6.722509 1.095687 3.438714 2.179273 8.639781 8.878824 9.453702 8.367968 9.943487 10.151156 10.661237 9.716504 10.638762 10.788643 4.542965 2.488194 5.012711 6.758419 0.000000 8.441916 6.167381 4.876216 3.450891 4.705298 5.945022 3.916840 2.171264 9.755472 6.739746 7.221922 8.404098 3.437328 1.095918 2.180604 10.095103 10.901397 8.118709 6.236083 11.474223 12.186957 8.928411 7.269262 12.452079 8.562977 6.019561 5.012278 2.510315 7.520013 4.346533 0.000000 4.404654 1.031240 2.081888 4.056908 2.592213 2.584791 5.075676 4.784979 4.306940 2.104977 2.363512 3.572700 6.414154 6.183569 6.891053 4.299223 5.557015 2.593800 3.386165 5.524924 6.547882 3.998561 4.544659 6.537474 4.800075 3.535516 5.036727 4.472114 2.021797 7.242972 6.880121 0.000000 8.275135 7.485283 6.137475 3.947716 5.438491 6.271469 3.443714 3.444052 9.831222 8.383252 7.556107 8.461464 2.181504 2.184589 1.095665 10.331908 10.825878 9.747136 8.147227 11.692817 12.129848 10.754154 9.337284 12.531170 10.579929 6.027029 4.339923 4.353496 8.052735 2.514709 2.515624 7.983119 0.000000 4.095878 4.353878 4.986751 6.120888 4.851829 4.021002 6.451404 7.287107 2.196537 5.158393 2.717979 2.838794 7.807456 8.505427 8.742792 1.094866 3.450732 5.169701 6.312725 2.160858 3.921730 6.326029 7.281898 3.430989 7.299699 4.756546 5.833511 7.362406 2.015934 8.257943 9.409991 3.681242 9.785183 0.000000 2.429784 6.861744 7.230522 7.466894 6.489934 5.039657 7.315263 8.805502 2.162237 7.982448 4.129358 2.654039 8.517423 9.824972 9.704154 3.429396 1.095019 7.963883 9.290135 3.917819 2.188481 9.253176 10.406372 3.448629 10.402942 4.829913 6.427734 9.138358 4.685290 8.649495 10.839386 5.919833 10.641841 4.344216 0.000000 6.201326 2.659003 4.007794 6.279966 4.880207 4.925211 7.402694 6.750583 5.493156 2.188244 4.417613 5.282205 8.703876 8.153535 9.040981 5.127722 6.567369 1.097675 3.456746 5.934801 7.210936 2.178399 3.921100 6.932705 3.445975 5.818916 7.401297 6.166291 3.801150 9.575848 8.674927 2.369215 10.114955 4.566311 7.091356 0.000000 7.681097 2.701147 2.526159 4.324975 3.799471 5.025589 5.682278 3.938996 7.786689 2.171714 5.500010 6.956962 6.519827 5.068892 6.268702 7.533067 9.135614 3.444922 1.092630 8.678371 10.097497 3.927158 2.189804 9.896739 3.456735 5.911033 6.261016 3.055973 5.066000 7.566176 5.234501 3.723222 7.178959 6.617427 9.509796 4.349335 0.000000 5.842966 6.596079 7.387401 8.593025 7.329039 6.442556 8.848186 9.758221 3.450671 7.131664 5.091934 4.753139 10.173296 10.968077 11.164540 2.174932 3.918585 6.774012 8.286616 1.095484 3.441884 7.660224 9.015601 2.179196 8.745546 7.069999 8.143034 9.804227 4.471978 10.528958 11.869557 5.891038 12.186677 2.479479 5.013222 6.042020 8.744398 0.000000 4.858627 8.492678 9.087348 9.636079 8.537886 7.158230 9.535058 10.976914 3.451132 9.405078 5.997272 4.676513 10.767404 12.059734 11.972498 3.922677 2.173033 9.108523 10.756515 3.441434 1.095429 10.229980 11.709624 2.181204 11.484098 7.157188 8.616593 11.236329 6.182101 10.878216 13.071546 7.524426 12.925323 5.017131 2.526153 8.139417 11.125097 4.347957 0.000000 8.699038 4.601527 5.813418 8.199127 6.947845 7.272642 9.456900 8.352890 7.850049 3.438854 6.855902 7.762461 10.656437 9.687098 10.766933 7.281187 8.875045 2.169269 3.930228 7.837184 9.332309 1.095524 3.439597 8.855750 2.181279 8.197399 9.605181 7.547831 6.139239 11.609202 9.988926 4.691125 11.788113 6.658949 9.464023 2.498820 5.022634 7.685890 10.226902 0.000000 9.820970 4.634290 4.921257 6.831309 6.248559 7.353464 8.194952 6.312575 9.608624 3.431797 7.611360 8.998836 8.975880 7.294270 8.584810 9.149458 10.925252 3.919247 2.166515 10.088415 11.719137 3.437591 1.095797 11.339758 2.179525 8.275139 8.772104 5.326357 7.006472 10.031346 7.214211 5.508644 9.402938 8.216407 11.401025 5.016896 2.517442 9.964586 12.743917 4.347224 0.000000 6.143231 8.380657 9.144547 10.090326 8.866509 7.697195 10.160926 11.367902 3.940184 9.049706 6.353288 5.443905 11.460655 12.538399 12.589262 3.442019 3.439590 8.606505 10.330768 2.179975 2.183389 9.540979 11.109697 1.095745 10.762688 8.032859 9.311242 11.508239 6.097685 11.675149 13.506794 7.507692 13.586943 4.331292 4.358446 7.697874 10.799119 2.510715 2.514928 9.444260 12.118381 0.000000 10.246002 5.341186 6.168451 8.431129 7.490582 8.249309 9.793163 8.192946 9.642752 3.927057 8.152416 9.331525 10.783278 9.350830 10.592077 9.054566 10.825565 3.443812 3.449164 9.744821 11.405092 2.182474 2.184557 10.907699 1.094882 9.207949 10.181487 7.233175 7.432170 11.814950 9.401370 5.876985 11.502714 8.240760 11.390581 4.350120 4.362927 9.524230 12.369434 2.516938 2.514730 11.544909 0.000000 0.2021888 0.1325499 0.0832031 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= 271 272 272 272 273 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14008 LenP2D= 42987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.78D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 273 273 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1032.04039422054 -1032.05522665711 -0.014832436572 -1032.24936745732 -0.194140800211 -1030.64858771884 1.600779738485 -1032.24847655669 -1.599888837850 -1032.33582645936 -0.087349902673 -1032.41706105798 -0.081234598621 -1032.42073557137 -0.003674513390 -1032.42164586343 -0.000910292060 -1032.42182129618 -0.000175432743 -1032.42183124165 -0.000009945477 -1032.42176707772 0.000064163928 -1032.42176605185 0.000001025875 -1032.42176775481 -0.000001702961 -1032.42176781966 -0.000000064847 -1032.42176786532 -0.000000045660 -1032.42176786939 -0.000000004071 -1032.42176786950 -0.000000000116 -1032.42176786954 -0.000000000032 -1032.42176786950 0.000000000035 -1032.42176787 20 1.028272400018e+03 -6.109849398690e+03 2.194821404224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.59022508e-01 -4.71807470e-02 8.76921021e-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 41 42 43 8 7 7 6 6 6 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 0.007450758 -0.006497985 -0.080131934 -0.018125646 -0.008931167 -0.006245110 -0.006217902 -0.001492059 0.013422956 -0.001775767 -0.011893828 -0.005125364 0.007459363 0.013391642 -0.005439489 -0.026033443 0.014018559 -0.008790722 0.003897374 0.001264673 -0.003880792 -0.001803069 -0.003304269 0.005694912 -0.005785907 -0.000745477 -0.006354617 0.022231182 0.002371880 -0.001235718 0.017571591 -0.020024029 0.005535138 -0.005670525 0.005810693 0.068770088 0.000672993 0.006954037 -0.008916208 -0.002026109 0.002540210 0.010128390 -0.000600782 0.010516753 0.001954900 -0.006795464 0.004177371 0.005916188 0.003807782 -0.005304747 -0.008943997 0.000639304 0.001127276 0.000644959 0.003794588 0.011724937 0.002751007 0.000421897 0.004787839 0.009399471 0.005778084 -0.006029363 -0.006214698 0.000441381 -0.010607426 -0.004292071 -0.007689696 0.002852558 0.003020430 0.008624466 -0.001424908 0.008047685 -0.010219658 -0.005683162 0.001731039 0.006238703 -0.000610054 0.000769339 0.000471004 -0.001678139 -0.004957543 0.000048167 -0.003371950 0.002129094 -0.003206325 0.001870798 0.005310975 -0.000092784 0.003254521 -0.003372074 -0.000549998 0.001656350 0.004444046 0.003419889 -0.000557083 0.001230104 -0.000226023 0.004930382 0.000997874 -0.002662738 0.002094381 0.000463593 -0.001400918 0.000110563 -0.001351755 0.006415254 -0.001758018 -0.002755855 0.002360890 0.001158967 -0.000516752 0.000482443 0.001992066 0.004004892 0.003232854 -0.002774506 -0.001136493 -0.000155186 -0.003829725 -0.001447353 -0.002936896 0.001852735 0.001634166 0.003118792 -0.000748902 0.002539831 -0.004603921 -0.003192392 0.000567465 0.080131934 0.011348789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.44890921265 -1032.44893260179 -0.000023389131 -1032.44893235235 0.000000249434 -1032.44893266874 -0.000000316390 -1032.44893271439 -0.000000045651 -1032.44893272561 -0.000000011214 -1032.44893272612 -0.000000000511 -1032.44893272611 0.000000000004 -1032.44893272612 -0.000000000008 -1032.44893273 9 1.027136771806e+03 -6.084275110498e+03 2.182561106924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V V V V V V V V V V V V V V -18.748669 -14.077379 -14.051636 -9.989272 -9.961871 -9.955084 -9.933665 -9.928105 -9.925925 -9.925908 -9.923998 -9.921902 -9.919841 -9.919426 -9.918606 -9.916725 -9.915826 -9.914581 -9.910070 -9.909962 -9.906730 -9.906524 -9.906289 -9.905790 -9.902421 -0.958669 -0.941815 -0.815917 -0.790671 -0.780103 -0.761587 -0.731964 -0.702611 -0.692238 -0.688485 -0.685494 -0.674387 -0.660966 -0.623957 -0.591289 -0.573927 -0.565125 -0.555264 -0.542834 -0.538734 -0.527242 -0.504608 -0.495629 -0.477904 -0.467342 -0.454906 -0.445142 -0.430981 -0.415171 -0.409938 -0.404515 -0.401098 -0.398470 -0.392643 -0.388075 -0.385379 -0.383915 -0.383041 -0.373246 -0.371674 -0.364263 -0.346704 -0.336143 -0.327380 -0.326465 -0.323496 -0.321167 -0.312758 -0.309662 -0.308455 -0.299605 -0.283618 -0.250234 -0.242516 -0.242118 -0.237398 -0.235122 -0.228827 -0.225457 -0.206225 -0.181271 -0.124729 -0.079061 -0.053148 -0.046305 -0.045902 -0.036645 -0.027781 0.005095 0.026472 0.055735 0.079599 0.088412 0.095246 0.099251 0.101221 0.105488 0.112467 0.119941 0.122482 0.125930 0.128019 0.128926 0.135035 0.137706 0.140651 0.151896 0.153251 0.154866 0.161831 0.172077 0.181031 0.184500 0.190530 0.198587 0.205224 0.208972 0.213224 0.217444 0.217974 0.226551 0.234579 0.242039 0.244425 0.252593 0.258602 0.263520 0.268667 0.269433 0.272890 0.276738 0.280404 0.284675 0.289243 0.299949 0.302529 0.315335 0.317582 0.322092 0.326002 0.329660 0.332740 0.335820 0.342571 0.348452 0.350552 0.354655 0.355635 0.358642 0.364492 0.367479 0.369012 0.372579 0.375460 0.378826 0.382637 0.389926 0.390367 0.392190 0.394184 0.399898 0.400887 0.407357 0.408761 0.411633 0.413580 0.416839 0.423049 0.429837 0.430741 0.436114 0.437841 0.443078 0.452825 0.464423 0.465569 0.472159 0.475133 0.490217 0.500077 0.503423 0.510459 0.528837 0.543315 0.553532 0.560348 0.570405 0.581987 0.587363 0.594846 0.601193 0.608189 0.615371 0.622109 0.627157 0.629837 0.630890 0.640994 0.647896 0.659685 0.664292 0.667824 0.687817 0.700767 0.715291 0.731235 0.737733 0.768435 0.798021 0.815026 0.832344 0.857452 0.871772 0.885202 0.890980 0.903632 0.912489 0.917471 0.925378 0.934534 0.943081 0.951291 0.955626 0.970654 0.978886 0.985826 0.992711 1.001390 1.024261 1.040092 1.047213 1.056274 1.064574 1.106711 1.121569 1.133840 1.140094 1.154799 1.160729 1.177549 1.193841 1.199672 1.237353 1.260698 1.275895 1.288329 1.301457 1.337965 1.388480 1.413375 1.448262 1.475622 1.492743 1.494572 1.528811 1.671221 22.260445 22.268053 22.373402 22.470390 22.508608 22.530159 22.540623 22.548378 22.553373 22.558404 22.593400 22.620981 22.624830 22.662985 22.666205 22.681601 22.684491 22.704646 22.744224 22.760597 22.765323 22.780600 31.462555 31.547406 41.550027 29.117414 22.044820 22.045913 15.955735 15.956511 15.954127 15.953586 15.953612 15.953054 15.954951 15.955991 15.955592 15.954185 15.955611 15.955125 15.956291 15.954377 15.956092 15.954813 15.956395 15.955176 15.954913 15.956130 15.955860 15.954399 2.029033 2.588897 1.738017 1.512564 1.515434 1.615826 1.677133 1.641101 1.621157 1.625152 1.607573 1.609854 1.755241 1.665293 1.587905 1.458749 1.506704 1.495935 1.555931 1.535125 1.554375 1.355041 1.261893 1.171743 1.197236 1.258885 1.331263 1.407965 1.435643 1.379192 1.402056 1.380480 1.280402 1.390739 1.277082 1.277623 1.467758 1.251727 1.377722 1.200343 1.347738 1.618868 1.148141 1.256253 1.308614 1.469191 1.064118 1.364185 1.470210 1.464833 1.378083 1.282349 1.399128 1.636144 1.336575 1.363234 1.163958 1.225624 1.161456 2.342045 1.545174 1.713716 1.601462 1.390243 1.407468 1.420162 1.376689 1.588600 1.776135 1.619706 1.513475 1.324267 1.310265 1.640857 1.398591 1.527942 1.642566 1.448522 1.236925 1.580811 1.215259 1.345868 1.246571 1.200390 1.259465 1.295971 1.618680 1.737125 1.382644 1.328886 1.415277 1.609250 1.378672 1.815018 1.291452 1.634041 1.177438 1.103249 1.124780 1.042483 1.129626 1.429382 1.434502 1.354780 1.281664 1.320731 1.317430 1.336047 1.367091 1.338698 1.454353 1.330742 1.721995 1.376603 1.577506 1.504223 2.025772 1.415712 1.494007 1.502360 1.390587 1.607210 1.380249 1.888517 1.648139 1.506041 1.675124 1.941085 1.601884 1.616865 1.897032 1.624753 1.440007 1.414522 1.524794 1.486513 1.739922 1.942692 1.795751 1.749826 1.772095 1.843109 1.637354 2.185573 1.947439 1.985539 1.942156 1.980652 2.248307 2.134522 2.307825 2.134941 2.012403 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13254 0.85916 0.97478 0.87022 1.26305 1.08002 1.01922 0.42632 0.34458 0.27488 1.15914 0.83106 0.82695 0.76471 1.03010 0.91642 1.14669 0.24803 0.10002 0.41243 1.15984 0.83012 0.89476 0.79026 1.14235 0.85036 0.88432 0.25174 -0.04724 0.26464 1.17437 0.81386 0.75336 0.46300 0.92572 0.89357 0.77972 -0.23563 -0.12755 0.22193 1.17429 0.81395 0.75575 0.42119 0.87234 0.89987 0.82381 0.10677 -0.05280 0.20732 1.17442 0.81388 0.75720 0.54674 0.88973 0.87826 0.82532 0.05223 0.14739 0.15329 1.17438 0.81400 0.75108 0.56861 0.93555 0.91733 0.75965 0.18692 0.02993 0.24793 1.17438 0.81400 0.75256 0.56073 0.92279 0.93874 0.74899 0.14284 0.09714 0.23149 1.17438 0.81384 0.75457 0.46728 0.88508 0.83749 0.87521 -0.05440 0.06166 -0.11141 1.17440 0.81413 0.77056 0.28323 0.85894 0.89401 0.82125 -0.10424 -0.13045 0.14881 1.17437 0.81394 0.74922 0.55369 0.88518 0.88087 0.85150 0.07846 0.13245 0.20080 1.17459 0.81376 0.78568 0.38170 0.88905 0.80018 0.79100 0.06984 0.10176 0.11226 1.17441 0.81413 0.75512 0.52337 0.92562 0.92610 0.75338 0.04422 0.07280 0.24595 1.17441 0.81413 0.75471 0.52642 0.93646 0.91604 0.75232 0.13160 -0.02732 0.24988 1.17443 0.81416 0.75606 0.53058 0.91175 0.93663 0.75145 -0.01474 0.13669 0.24499 1.17440 0.81399 0.75331 0.56121 0.89836 0.83288 0.87516 0.18169 0.14037 0.11658 1.17441 0.81401 0.75572 0.56085 0.86965 0.83626 0.89711 0.08599 0.14862 0.20545 1.17434 0.81416 0.74757 0.54121 0.91521 0.89963 0.81364 0.19644 0.06427 0.25141 1.17434 0.81414 0.75171 0.53283 0.87733 0.95614 0.79359 0.08218 0.15934 0.21837 1.17441 0.81411 0.75403 0.53146 0.87703 0.83937 0.88979 0.02845 0.16040 0.17727 1.17441 0.81413 0.75498 0.53544 0.90004 0.83425 0.87145 0.16850 0.10792 0.07071 1.17443 0.81417 0.75756 0.51476 0.89025 0.93706 0.77422 -0.00478 0.12772 0.20510 1.17443 0.81414 0.75687 0.52598 0.91297 0.91397 0.77275 0.13940 -0.04985 0.23029 1.17445 0.81413 0.75924 0.53280 0.88497 0.84040 0.86729 0.10609 0.18570 0.06265 1.17440 0.81420 0.75405 0.52903 0.90239 0.91814 0.78663 0.10087 0.05806 0.22119 0.50550 0.21647 0.51633 0.23757 0.51350 0.22735 0.51765 0.25301 0.51600 0.25662 0.51616 0.25805 0.48994 0.19849 0.51583 0.25491 0.51844 0.25811 0.50938 0.20983 0.51421 0.26082 0.51081 0.21605 0.51551 0.25301 0.51532 0.25087 0.51567 0.25682 0.51553 0.25692 0.51526 0.25070 0.51539 0.25374 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 41 42 43 O N N C C C 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 -0.244773 -0.435548 -0.021147 0.337659 -0.022500 -0.238466 -0.385367 -0.383661 0.296311 0.469366 -0.320466 0.080183 -0.235109 -0.228643 -0.241971 -0.347947 -0.348056 -0.417873 -0.359974 -0.246317 -0.231831 -0.190491 -0.190942 -0.227714 -0.258980 0.278034 0.246100 0.259157 0.229344 0.227381 0.225790 0.311577 0.229254 0.223456 0.280795 0.224969 0.273148 0.231480 0.233815 0.227511 0.227545 0.234032 0.230868 0.00000 -1.40544660e-01 -1.11474396e+00 7.89055537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3572 -2.8334 2.0056 3.4897 -131.4425 -125.8915 -153.0092 -9.5960 3.6676 -2.2031 5.3386 10.8896 -16.2282 -9.5960 3.6676 -2.2031 -2.9294 13.5067 -13.0183 -6.6465 -74.0689 23.7440 5.6794 -27.3933 4.3209 2.7292 -8212.6771 -6373.5054 -701.2167 347.7397 59.2183 725.9879 372.6042 328.3033 481.9023 -2314.9331 -1674.6091 -1408.8998 63.3937 152.5604 216.3761 0 -1032.4489327 4.147E-9 1.377E-5 3.9690939,8.0961402,-12.0652341,-7.134407,2.7267763,-1.6379437 C01 [X(C22H18N2O1)] -0.1405447 -1.114744 0.7890555 @ -0.000010548 -0.000012421 0.000018383 0.000009937 0.000039914 0.000004054 0.000009337 0.000011067 -0.000001887 -0.000050794 0.000026853 -0.000010783 -0.000002863 -0.000044676 -0.000009240 0.000026330 -0.000021961 0.000009121 0.000017367 0.000046889 0.000005939 0.000036862 -0.000045957 0.000008539 -0.000000122 -0.000012378 0.000019722 -0.000019020 -0.000025700 -0.000000587 0.000009038 0.000007223 -0.000023796 -0.000018422 0.000022035 -0.000034308 0.000025752 -0.000015704 0.000004596 -0.000004148 0.000031084 0.000001758 -0.000018439 -0.000018296 0.000001308 0.000000816 0.000004298 -0.000011131 0.000008169 0.000000462 0.000000154 0.000007263 0.000014308 -0.000004077 0.000008897 0.000012923 0.000001050 0.000002456 -0.000005362 0.000000304 -0.000000220 0.000002727 -0.000005925 -0.000001230 -0.000005898 -0.000000729 -0.000006777 -0.000004358 0.000000076 -0.000003049 -0.000004250 0.000004192 -0.000000066 0.000002218 -0.000001286 -0.000016290 0.000014156 0.000011770 -0.000003235 -0.000014761 0.000002337 -0.000004512 -0.000002510 0.000003796 0.000000768 0.000003756 0.000008256 -0.000003391 0.000003184 0.000003227 0.000001657 0.000005801 0.000003282 0.000002043 -0.000005546 0.000000612 -0.000004250 0.000002995 0.000004160 0.000002441 -0.000006507 0.000004086 -0.000003542 0.000001740 -0.000002353 0.000000769 -0.000001150 -0.000003626 0.000002171 0.000000083 -0.000002153 -0.000001328 -0.000001929 -0.000000906 0.000001476 0.000000339 -0.000002406 -0.000000887 -0.000000984 -0.000002039 -0.000000459 0.000000030 0.000000613 0.000001329 -0.000001488 -0.000002680 -0.000001287 -0.000002250 -0.000001423 308.24819999999977 AuxInfo=1/0/N:15,24,25,13,14,20,21,22,23,7,8,16,17,18,19,6,11,4,9,10,5,12,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;;s2;s6;s1s9s11;s7;s8;s13s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s6;s7;s8;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000286964 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:15,24,25,13,14,20,21,22,23,7,8,16,17,18,19,6,11,4,9,10,5,12,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;;s2;s6;s1s9s11;s7;s8;s13s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s6;s7;s8;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10709.inp" -scrdir="/scratch/" chk=000286964-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 000286964 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 16 14 14 12 12 12 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 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 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 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| 0.000110 0.000034 0.066190 0.018493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.417698e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1842.1282926835 286 672 286 86 86 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 43 43 43 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 0 0 0 308.24819999999977 AuxInfo=1/0/N:15,24,25,13,14,20,21,22,23,7,8,16,17,18,19,6,11,4,9,10,5,12,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;;s2;s6;s1s9s11;s7;s8;s13s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s6;s7;s8;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.188380 0.000000 5.230259 1.356682 0.000000 5.125169 3.671781 2.398082 0.000000 4.291191 2.351827 1.346343 1.490778 0.000000 2.832946 2.909148 2.508739 2.542458 1.467114 0.000000 4.978229 4.864264 3.685141 1.422841 2.531595 2.956049 0.000000 6.453702 4.158808 2.827047 1.423592 2.535634 3.824174 2.445586 0.000000 2.412791 5.201575 5.680797 6.313346 5.147085 3.842247 6.388621 7.626624 0.000000 6.494283 1.414681 2.408581 4.797825 3.646489 4.323454 6.088657 4.969095 6.262652 0.000000 2.403800 3.033417 3.183125 3.814911 2.565887 1.378635 4.170796 5.070686 2.584755 4.348015 0.000000 1.277215 4.398995 4.628429 4.976343 3.894411 2.483551 5.039576 6.302608 1.505382 5.647515 1.488107 0.000000 6.192564 6.111630 4.844598 2.464147 3.829655 4.355007 1.411929 2.823058 7.720543 7.242114 5.575581 6.373505 0.000000 7.429201 5.563037 4.224945 2.461399 3.828951 4.982449 2.820933 1.408541 8.768849 6.326462 6.273581 7.409726 2.443155 0.000000 7.324123 6.410583 5.067978 2.852056 4.342828 5.204365 2.450131 2.451241 8.818248 7.350968 6.493159 7.448065 1.413130 1.416341 0.000000 3.717661 5.107391 5.742378 6.711653 5.461374 4.399715 6.920461 7.953639 1.422487 5.968697 3.034408 2.582049 8.273333 9.150147 9.299933 0.000000 2.810433 6.500856 6.985435 7.468589 6.376649 4.986267 7.416613 8.805263 1.422520 7.541545 3.857287 2.503702 8.686168 9.895261 9.850241 2.448334 0.000000 6.845194 2.434269 3.681709 6.061132 4.781155 5.146915 7.295207 6.328015 6.281514 1.420690 4.859893 5.934077 8.516589 7.701120 8.701164 5.875811 7.449574 0.000000 7.656435 2.472783 2.853954 5.009835 4.200102 5.211915 6.371935 4.806897 7.539534 1.419615 5.460055 6.851965 7.337643 6.024986 7.196751 7.204968 8.859039 2.462224 0.000000 4.870117 6.328643 7.061413 8.106747 6.854295 5.811127 8.290025 9.338234 2.460411 7.030103 4.444153 3.865326 9.623441 10.534636 10.671354 1.411786 2.823129 6.740879 8.264058 0.000000 4.216793 7.495044 8.101570 8.741458 7.601103 6.264571 8.707025 10.070792 2.460474 8.402917 5.039940 3.811908 9.979296 11.185503 11.152415 2.827250 1.407802 8.145175 9.736302 2.448277 0.000000 8.238521 3.726893 4.853874 7.239238 6.054551 6.530936 8.529517 7.326630 7.565506 2.448477 6.256635 7.313787 9.687353 8.643924 9.745457 7.045906 8.697309 1.409889 2.834714 7.763739 9.284215 0.000000 8.916511 3.747122 4.260535 6.388329 5.606868 6.578741 7.757874 6.068098 8.629203 2.440875 6.727326 8.068584 8.674479 7.199523 8.437192 8.177989 9.920888 2.823450 1.409130 9.107385 10.696169 2.443736 0.000000 5.073868 7.424168 8.138303 9.026146 7.810709 6.615227 9.097633 10.312843 2.844439 8.180618 5.280387 4.348302 10.405735 11.478783 11.529280 2.449651 2.446338 7.831989 9.473573 1.414033 1.416385 8.861683 10.329914 0.000000 9.184864 4.246341 5.095229 7.388498 6.408990 7.154598 8.741283 7.225243 8.653400 2.832177 7.077987 8.281517 9.766983 8.434031 9.638088 8.120806 9.862050 2.451769 2.458615 8.896576 10.506042 1.414861 1.416275 10.067030 0.000000 2.423191 3.896663 3.392650 2.748767 2.188470 1.100076 2.762394 4.051177 4.097587 5.296122 2.096323 2.605404 4.048308 5.015772 5.021946 4.937110 5.009482 6.095313 6.154560 6.320272 6.374661 7.481021 7.525872 6.937922 8.115806 0.000000 4.176603 5.024968 4.037251 2.187926 2.751945 2.624682 1.095804 3.443983 5.588365 6.352693 3.642303 4.286327 2.168710 3.916365 3.436301 6.193040 6.543156 7.439109 6.831079 7.529061 7.818675 8.745671 8.236102 8.255675 9.105897 2.290256 0.000000 6.857927 3.705286 2.495570 2.171086 2.731356 4.138134 3.432381 1.094091 7.855057 4.260528 5.271396 6.594865 3.917058 2.180683 3.446573 8.084801 9.077039 5.624721 3.931230 9.444461 10.303467 6.504462 5.118516 10.471754 6.301003 4.537621 4.343653 0.000000 3.365134 2.645986 3.079935 4.231511 2.876683 2.161830 4.758463 5.364939 2.771223 3.786627 1.095500 2.228642 6.157360 6.632464 6.977666 2.671021 4.172734 4.208941 4.917136 4.023007 5.142309 5.554354 6.102134 5.085719 6.381947 3.090421 4.327211 5.423586 0.000000 6.426494 7.027196 5.808274 3.452522 4.703657 4.990120 2.173486 3.918726 8.022805 8.213661 6.115826 6.722509 1.095688 3.438715 2.179273 8.639781 8.878823 9.453701 8.367968 9.943487 10.151156 10.661236 9.716504 10.638761 10.788643 4.542964 2.488193 5.012711 6.758419 0.000000 8.441916 6.167381 4.876216 3.450891 4.705298 5.945022 3.916840 2.171263 9.755472 6.739746 7.221923 8.404098 3.437328 1.095918 2.180604 10.095104 10.901397 8.118709 6.236083 11.474223 12.186958 8.928411 7.269262 12.452079 8.562977 6.019561 5.012278 2.510316 7.520013 4.346533 0.000000 4.404654 1.031240 2.081888 4.056908 2.592214 2.584791 5.075676 4.784980 4.306940 2.104977 2.363513 3.572701 6.414155 6.183569 6.891053 4.299223 5.557015 2.593800 3.386164 5.524923 6.547882 3.998560 4.544659 6.537474 4.800075 3.535516 5.036727 4.472113 2.021797 7.242972 6.880121 0.000000 8.275135 7.485284 6.137475 3.947716 5.438491 6.271469 3.443715 3.444052 9.831222 8.383252 7.556108 8.461465 2.181504 2.184589 1.095666 10.331909 10.825878 9.747136 8.147227 11.692817 12.129849 10.754154 9.337285 12.531170 10.579930 6.027029 4.339923 4.353496 8.052735 2.514710 2.515624 7.983119 0.000000 4.095878 4.353878 4.986751 6.120888 4.851829 4.021002 6.451403 7.287107 2.196538 5.158393 2.717978 2.838794 7.807456 8.505427 8.742791 1.094866 3.450733 5.169701 6.312724 2.160858 3.921730 6.326029 7.281897 3.430989 7.299699 4.756546 5.833511 7.362406 2.015934 8.257942 9.409991 3.681242 9.785184 0.000000 2.429784 6.861744 7.230522 7.466893 6.489933 5.039656 7.315262 8.805502 2.162237 7.982448 4.129357 2.654039 8.517423 9.824971 9.704153 3.429397 1.095019 7.963883 9.290135 3.917820 2.188482 9.253176 10.406371 3.448629 10.402943 4.829913 6.427733 9.138358 4.685290 8.649494 10.839386 5.919833 10.641841 4.344216 0.000000 6.201326 2.659003 4.007794 6.279966 4.880208 4.925211 7.402693 6.750584 5.493156 2.188245 4.417613 5.282204 8.703876 8.153535 9.040981 5.127721 6.567369 1.097675 3.456746 5.934800 7.210936 2.178399 3.921100 6.932704 3.445976 5.818916 7.401297 6.166291 3.801150 9.575848 8.674928 2.369215 10.114956 4.566311 7.091356 0.000000 7.681097 2.701147 2.526159 4.324976 3.799472 5.025589 5.682278 3.938996 7.786690 2.171714 5.500010 6.956962 6.519826 5.068892 6.268702 7.533066 9.135615 3.444922 1.092630 8.678370 10.097497 3.927158 2.189804 9.896739 3.456735 5.911033 6.261016 3.055972 5.066000 7.566176 5.234501 3.723222 7.178959 6.617427 9.509795 4.349336 0.000000 5.842966 6.596078 7.387401 8.593025 7.329039 6.442556 8.848185 9.758222 3.450672 7.131664 5.091934 4.753139 10.173296 10.968077 11.164539 2.174932 3.918586 6.774012 8.286616 1.095484 3.441884 7.660224 9.015601 2.179197 8.745545 7.069999 8.143035 9.804226 4.471979 10.528957 11.869557 5.891038 12.186677 2.479479 5.013223 6.042020 8.744398 0.000000 4.858628 8.492678 9.087349 9.636079 8.537886 7.158230 9.535058 10.976915 3.451132 9.405078 5.997272 4.676514 10.767405 12.059734 11.972498 3.922678 2.173034 9.108524 10.756515 3.441434 1.095429 10.229980 11.709623 2.181204 11.484099 7.157188 8.616593 11.236329 6.182101 10.878215 13.071546 7.524426 12.925324 5.017132 2.526154 8.139417 11.125097 4.347958 0.000000 8.699038 4.601527 5.813417 8.199126 6.947845 7.272641 9.456899 8.352890 7.850049 3.438854 6.855901 7.762460 10.656437 9.687097 10.766932 7.281186 8.875044 2.169268 3.930227 7.837183 9.332309 1.095524 3.439596 8.855749 2.181279 8.197399 9.605181 7.547831 6.139239 11.609201 9.988926 4.691124 11.788113 6.658949 9.464023 2.498820 5.022633 7.685889 10.226902 0.000000 9.820970 4.634290 4.921257 6.831310 6.248560 7.353464 8.194952 6.312575 9.608625 3.431797 7.611360 8.998836 8.975880 7.294270 8.584810 9.149458 10.925253 3.919247 2.166515 10.088415 11.719138 3.437591 1.095798 11.339758 2.179525 8.275139 8.772104 5.326357 7.006472 10.031346 7.214211 5.508644 9.402938 8.216407 11.401025 5.016896 2.517443 9.964586 12.743917 4.347225 0.000000 6.143232 8.380657 9.144547 10.090326 8.866509 7.697195 10.160925 11.367903 3.940184 9.049707 6.353288 5.443905 11.460655 12.538398 12.589262 3.442019 3.439590 8.606505 10.330768 2.179976 2.183388 9.540980 11.109697 1.095746 10.762689 8.032860 9.311242 11.508239 6.097685 11.675149 13.506794 7.507692 13.586944 4.331292 4.358446 7.697874 10.799119 2.510715 2.514927 9.444260 12.118382 0.000000 10.246002 5.341186 6.168450 8.431129 7.490583 8.249308 9.793162 8.192946 9.642752 3.927057 8.152416 9.331524 10.783277 9.350830 10.592076 9.054566 10.825565 3.443812 3.449164 9.744820 11.405092 2.182473 2.184556 10.907699 1.094882 9.207948 10.181486 7.233175 7.432170 11.814950 9.401370 5.876984 11.502714 8.240760 11.390580 4.350120 4.362927 9.524229 12.369434 2.516938 2.514730 11.544909 0.000000 C22H18N2O 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 0 0 0 308.24819999999977 AuxInfo=1/0/N:15,24,25,13,14,20,21,22,23,7,8,16,17,18,19,6,11,4,9,10,5,12,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;;s2;s6;s1s9s11;s7;s8;s13s14;s9;s9;s10;s10;s16;s17;s18;s19;s20s21;s22s23;s6;s7;s8;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2021888 0.1325499 0.0832031 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= 17391 NPrTT= 89832 LenC2= 14008 LenP2D= 42987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.78D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 273 273 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1032.06011099016 -1032.07618090955 -0.016069919385 -1031.44940264659 0.626778262964 -1032.25956746270 -0.810164816117 -1032.18258603217 0.076981430530 -1032.34030991596 -0.157723883790 -1032.41754194427 -0.077232028306 -1032.44410872091 -0.026566776643 -1032.44810169749 -0.003992976578 -1032.44879575965 -0.000694062156 -1032.44883553006 -0.000039770409 -1032.44884398116 -0.000008451104 -1032.44887878946 -0.000034808303 -1032.44887741005 0.000001379415 -1032.44887920227 -0.000001792223 -1032.44887928063 -0.000000078359 -1032.44887931829 -0.000000037658 -1032.44887933952 -0.000000021228 -1032.44887934082 -0.000000001302 -1032.44887934088 -0.000000000066 -1032.44887934088 -0.000000000001 -1032.44887934 21 1.027137088118e+03 -6.084275465740e+03 2.182561205598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035025. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 1.67D+03 2.58D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 3.80D+02 3.93D+00. 129 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.31D+00 7.49D-02. 129 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 5.62D-04 1.51D-03. 103 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.87D-07 3.70D-05. 16 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.57D-11 3.27D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.47D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 638 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.350 13.872 405.054 11.720 13.935 135.140 788.635 91.599 876.811 46.508 70.913 256.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4612.400S 2018-04-15T23:21:26.000+02:00 -18.74867 -14.07738 -14.05164 -9.98928 -9.96188 -9.95508 -9.93368 -9.92810 -9.92594 -9.92591 -9.92399 -9.92189 -9.91983 -9.91942 -9.91861 -9.91673 -9.91582 -9.91459 -9.91008 -9.90996 -9.90671 -9.90651 -9.90627 -9.90577 -9.90240 -0.95867 -0.94182 -0.81592 -0.79065 -0.78010 -0.76158 -0.73197 -0.70261 -0.69224 -0.68849 -0.68550 -0.67438 -0.66097 -0.62396 -0.59129 -0.57393 -0.56512 -0.55526 -0.54283 -0.53873 -0.52724 -0.50460 -0.49562 -0.47790 -0.46734 -0.45490 -0.44514 -0.43098 -0.41517 -0.40994 -0.40452 -0.40110 -0.39847 -0.39264 -0.38808 -0.38538 -0.38392 -0.38304 -0.37325 -0.37167 -0.36427 -0.34671 -0.33614 -0.32738 -0.32647 -0.32349 -0.32116 -0.31276 -0.30966 -0.30845 -0.29960 -0.28362 -0.25024 -0.24252 -0.24212 -0.23740 -0.23513 -0.22883 -0.22546 -0.20623 -0.18127 -0.12473 -0.07906 -0.05315 -0.04631 -0.04590 -0.03664 -0.02779 0.00510 0.02647 0.05574 0.07961 0.08840 0.09525 0.09926 0.10123 0.10549 0.11247 0.11995 0.12248 0.12592 0.12801 0.12893 0.13504 0.13770 0.14066 0.15189 0.15324 0.15487 0.16183 0.17206 0.18103 0.18450 0.19053 0.19858 0.20522 0.20897 0.21321 0.21741 0.21800 0.22656 0.23459 0.24203 0.24443 0.25258 0.25863 0.26353 0.26865 0.26941 0.27290 0.27674 0.28040 0.28471 0.28928 0.29994 0.30255 0.31533 0.31759 0.32207 0.32596 0.32966 0.33271 0.33582 0.34255 0.34844 0.35053 0.35468 0.35564 0.35863 0.36448 0.36748 0.36902 0.37259 0.37547 0.37883 0.38267 0.38993 0.39039 0.39221 0.39417 0.39994 0.40088 0.40741 0.40875 0.41163 0.41360 0.41686 0.42308 0.42985 0.43076 0.43614 0.43783 0.44307 0.45282 0.46440 0.46554 0.47215 0.47514 0.49021 0.50008 0.50344 0.51046 0.52880 0.54332 0.55351 0.56036 0.57042 0.58197 0.58735 0.59485 0.60119 0.60819 0.61539 0.62211 0.62722 0.62983 0.63087 0.64100 0.64790 0.65968 0.66426 0.66779 0.68778 0.70076 0.71529 0.73121 0.73774 0.76840 0.79806 0.81501 0.83235 0.85747 0.87177 0.88518 0.89099 0.90363 0.91249 0.91747 0.92538 0.93452 0.94308 0.95130 0.95564 0.97067 0.97888 0.98584 0.99271 1.00138 1.02423 1.04008 1.04721 1.05626 1.06458 1.10667 1.12161 1.13387 1.14009 1.15478 1.16072 1.17755 1.19386 1.19969 1.23735 1.26067 1.27592 1.28835 1.30147 1.33796 1.38848 1.41339 1.44826 1.47563 1.49272 1.49457 1.52878 1.67119 22.26045 22.26805 22.37341 22.47039 22.50861 22.53015 22.54063 22.54837 22.55338 22.55842 22.59341 22.62099 22.62483 22.66298 22.66621 22.68161 22.68450 22.70465 22.74421 22.76059 22.76533 22.78061 31.46255 31.54740 41.55002 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 41 42 43 O N N C C C 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 -0.244729 -0.435488 -0.021132 0.337934 -0.022449 -0.238404 -0.385503 -0.383678 0.296202 0.469247 -0.320527 0.080048 -0.235037 -0.228716 -0.241974 -0.347850 -0.348007 -0.417836 -0.360008 -0.246252 -0.231881 -0.190513 -0.190921 -0.227691 -0.258986 0.277947 0.246083 0.259138 0.229381 0.227346 0.225804 0.311577 0.229236 0.223490 0.280763 0.224966 0.273187 0.231437 0.233827 0.227522 0.227547 0.234013 0.230888 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 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.244729 -0.123911 -0.021132 0.337934 -0.022449 0.039543 -0.139420 -0.124540 0.296202 0.469247 -0.091147 0.080048 -0.007691 -0.002912 -0.012738 -0.124360 -0.067243 -0.192870 -0.086822 -0.014815 0.001945 0.037009 0.036626 0.006322 -0.028098 0.00000 -3.94276402e-01 1.17685309e+00 5.86919848e-01 4.29349555e+02 1.38722421e+01 4.05054262e+02 1.17202494e+01 1.39353081e+01 1.35140124e+02 -3.5599 -0.0006 0.0004 0.0007 0.5279 4.5869 18.9395 24.4899 30.5994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8620 24.4854 30.5897 37.5944 43.3445 51.9652 60.6749 97.4555 122.3337 130.4062 161.1219 196.3965 216.0889 225.9493 252.1624 264.3383 293.0951 312.8668 380.3176 399.6310 402.4679 407.7490 408.0091 433.4713 454.0328 486.8434 503.4249 522.9541 578.4529 593.7022 613.5514 613.8882 616.7601 649.2691 663.0005 686.4215 690.1542 696.9138 699.8631 702.3639 763.2337 770.9833 779.5834 796.4259 835.0979 840.4353 852.7162 854.1017 886.5313 905.9908 926.9807 935.3975 941.8476 969.9607 979.2734 981.4387 983.9824 987.0206 988.8858 990.4518 992.0019 996.6970 1003.1046 1011.0854 1018.3663 1020.8378 1031.9181 1051.1356 1082.5623 1085.8753 1088.8453 1170.0710 1172.2135 1173.1549 1174.1447 1178.1130 1190.1942 1191.7129 1220.6594 1251.7413 1272.9122 1297.7628 1310.6786 1318.0101 1330.6308 1347.4806 1380.9325 1386.0218 1386.5499 1425.9959 1433.7382 1436.6547 1464.3800 1479.7873 1482.8710 1486.1151 1509.7098 1526.3236 1581.8682 1585.3307 1600.2543 1604.9584 1609.4595 1611.3168 1612.9817 3095.6571 3115.5475 3124.4155 3127.8899 3131.6347 3133.3187 3134.0283 3139.8840 3144.7322 3145.9829 3150.7158 3158.4773 3159.4965 3166.4920 3169.4560 3169.8854 3183.8473 3371.7224 5.3748 4.3922 4.6882 3.8217 4.1829 5.4799 6.3305 6.0610 4.1511 5.1795 5.3960 4.0894 5.1414 4.5146 5.1177 5.5470 4.1488 4.6423 5.6561 2.8194 3.4524 4.1282 2.9832 3.4961 4.1033 4.6868 2.9459 4.7985 3.2235 4.5741 6.4501 6.4448 6.2338 5.8467 6.0475 1.9982 2.9045 1.8826 1.7075 1.7575 1.7236 2.5431 2.8398 2.4757 1.2936 4.3018 1.2582 1.2710 2.0265 1.4362 1.4574 3.5998 1.5641 1.3653 1.6443 2.4660 2.8365 4.4364 4.4118 1.7007 1.3337 1.3709 1.7056 1.3456 2.5623 2.3646 1.9517 2.1644 1.6087 1.5460 1.6653 1.1262 1.0587 1.2202 2.1767 1.1083 1.1256 1.1969 1.8002 3.0945 1.9327 1.4493 1.5901 1.3834 1.4913 1.9792 7.7755 7.8478 6.8358 2.7527 2.3248 2.2602 3.6104 2.2262 2.4103 2.5268 3.8438 3.1254 5.8919 6.0308 5.1493 5.4275 6.0565 6.1698 5.9368 1.0885 1.0883 1.0847 1.0857 1.0882 1.0894 1.0868 1.0883 1.0933 1.0931 1.0919 1.0961 1.0955 1.0985 1.0997 1.1010 1.0959 1.0748 0.0011 0.0016 0.0026 0.0032 0.0046 0.0087 0.0137 0.0339 0.0366 0.0519 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