Gaussian 09 GINC-KIMIK2064 CBGUSER 000070873 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.23139999999984 0 1 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,5,8,6,9,7,10,11,12,13,2,3,4,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/CRV: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/rA:43NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;;;;s5s11;s6s12;s7s13;s8s11;s9s12;s10s13;s11;s12;s13;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10560.inp" -scrdir="/scratch/" chk=000070873.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070873 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 14 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 17 18 19 20 20 20 21 21 21 22 22 22 2 3 4 5 8 6 9 7 10 14 23 15 24 16 25 17 26 18 27 19 28 14 17 20 15 18 21 16 19 22 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.4106 1.4638 1.464 1.3949 1.3948 1.369 1.3689 1.369 1.3688 1.3949 1.0855 1.3948 1.0853 1.3949 1.0852 1.395 1.0854 1.3949 1.0852 1.3949 1.0852 1.3948 1.3948 1.4914 1.3948 1.395 1.4913 1.3948 1.395 1.4913 1.0869 1.0868 1.0868 1.0869 1.0869 1.0868 1.0953 1.0953 1.0945 1.0945 1.0954 1.0953 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 2 2 3 1 1 5 1 1 6 1 1 7 2 2 14 3 3 15 4 4 16 2 2 17 3 3 18 4 4 19 14 14 17 15 15 18 16 16 19 5 5 11 6 6 12 7 7 13 8 8 11 9 9 12 10 10 13 11 11 11 35 35 36 12 12 12 38 38 39 13 13 13 41 41 42 1 1 1 2 2 2 3 3 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 4 5 8 8 6 9 9 7 10 10 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 17 20 20 18 21 21 19 22 22 11 29 29 12 30 30 13 31 31 11 32 32 12 33 33 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 121.1909 121.2054 117.6037 120.0077 119.9908 120.0015 118.0805 118.0597 123.8598 118.0699 118.0599 123.8702 119.9996 122.988 117.0124 118.0736 122.1607 119.7652 118.0646 122.1682 119.7667 119.9988 123.0017 116.9995 118.0707 122.1676 119.7613 118.0693 122.1765 119.7538 120.0049 119.9912 120.0039 119.9945 119.9938 120.0117 119.9991 119.9898 120.0111 119.999 119.3473 120.6536 120.0001 119.3071 120.6926 119.9994 119.3041 120.6964 119.9963 119.3468 120.6568 120.0012 119.3068 120.6918 119.9974 119.3056 120.6968 111.1514 111.1412 110.0743 106.9861 108.69 108.6964 110.0633 111.1399 111.1556 108.7038 108.6944 106.983 111.1442 111.1545 110.0663 106.9811 108.7025 108.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 5 5 1 1 9 9 1 1 6 6 1 1 10 10 1 1 7 7 2 2 23 23 3 3 24 24 4 4 25 25 2 2 26 26 3 3 27 27 4 4 28 28 17 17 20 20 14 14 20 20 14 14 14 17 17 17 18 18 21 21 15 15 21 21 15 15 15 18 18 18 19 19 22 22 16 16 22 22 16 16 16 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 17 17 17 17 20 20 20 20 20 20 15 15 15 15 18 18 18 18 21 21 21 21 21 21 16 16 16 16 19 19 19 19 22 22 22 22 22 22 5 8 5 8 6 9 6 9 7 10 7 10 14 23 14 23 17 26 17 26 15 24 15 24 18 27 18 27 16 25 16 25 19 28 19 28 11 29 11 29 12 30 12 30 13 31 13 31 11 32 11 32 12 33 12 33 13 34 13 34 5 29 5 29 8 32 8 32 35 36 37 35 36 37 6 30 6 30 9 33 9 33 38 39 40 38 39 40 7 31 7 31 10 34 10 34 41 42 43 41 42 43 0.0037 -179.963 179.9344 -0.0323 89.9992 -89.9696 -89.9339 90.0973 90.0072 -89.9546 -90.0597 89.9785 -179.9619 0.0561 0.0047 -179.9772 179.9714 -0.0586 0.0047 179.9747 -179.9561 -0.2013 0.0107 179.7656 179.9666 0.1917 -0.0003 -179.7752 -179.9583 -0.1936 0.0011 179.7659 179.9713 0.1934 0.0118 -179.766 -0.0095 -179.8901 179.9735 0.0929 -0.0134 179.8348 -179.7743 0.0739 -0.0104 179.8413 -179.781 0.0707 -0.0095 179.8869 -179.9812 -0.0848 -0.0074 -179.8474 179.7731 -0.0669 -0.0154 -179.8513 179.768 -0.0679 0.0047 179.8838 -179.9836 -0.1046 0.0048 -179.8903 179.9931 0.0981 -149.6639 -30.6213 89.8581 30.3477 149.3903 -90.1303 0.0061 -179.84 -179.9836 0.1703 0.0045 179.8422 179.9942 -0.1681 -89.783 30.6975 149.738 90.2273 -149.2922 -30.2517 0.0066 -179.843 -179.9847 0.1657 0.0066 179.8401 179.9979 -0.1686 30.6799 149.7202 -89.8039 -149.3114 -30.2711 90.2048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 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= 15225 NPrTT= 77553 LenC2= 13260 LenP2D= 41817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.45D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00845 0.00846 0.00880 0.00881 0.00881 0.01093 0.01551 0.01623 0.01633 0.01640 0.01961 0.01961 0.01968 0.02139 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.02167 0.02225 0.02225 0.02310 0.02318 0.02341 0.02342 0.02457 0.02464 0.07083 0.07178 0.07190 0.07218 0.07288 0.07289 0.14115 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16062 0.16202 0.21392 0.21999 0.22000 0.22000 0.22967 0.22970 0.23330 0.23997 0.24229 0.24994 0.24994 0.24994 0.24999 0.24999 0.25000 0.25000 0.25114 0.33303 0.33307 0.33599 0.34109 0.34199 0.34201 0.34202 0.34202 0.34203 0.34296 0.34301 0.34346 0.34935 0.35176 0.35178 0.35180 0.35183 0.35186 0.35226 0.35342 0.35365 0.35371 0.35372 0.35375 0.35790 0.36480 0.42087 0.42471 0.42476 0.42869 0.43410 0.43744 0.43992 0.45014 0.46476 0.46477 0.46481 0.46483 0.46492 0.46495 0.46915 0.49721 0.50701 0.50713 0.51916 RFO step: Lambda=-1.88205721D-06. 1 2 3 0.00190601 0.00000147 0.00000000 0.00000088 0.00000012 0.00000012 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 A71 A72 A73 A74 A75 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 D101 D102 2.67828 2.73908 2.73894 2.69492 2.69498 2.67573 2.67569 2.67569 2.67567 2.66391 2.06804 2.66881 2.07026 2.66873 2.07029 2.66385 2.06810 2.66885 2.07026 2.66876 2.07029 2.68012 2.68007 2.87303 2.68213 2.68205 2.87161 2.68215 2.68211 2.87162 2.07468 2.07309 2.07311 2.07468 2.07308 2.07311 2.08849 2.08851 2.09446 2.09297 2.08685 2.08682 2.08688 2.08684 2.09295 2.11633 2.11629 2.05057 2.11247 2.11161 2.05910 2.10307 2.10278 2.07732 2.10301 2.10291 2.07722 2.10285 2.09118 2.08915 2.10066 2.07855 2.10397 2.10074 2.07849 2.10396 2.10265 2.09150 2.08903 2.10069 2.07849 2.10401 2.10075 2.07851 2.10393 2.04181 2.12058 2.12062 2.06063 2.11116 2.11122 2.06054 2.11119 2.11126 2.12986 2.07133 2.08199 2.11352 2.08613 2.08354 2.11352 2.08610 2.08356 2.13009 2.07130 2.08180 2.11349 2.08614 2.08355 2.11352 2.08609 2.08358 1.94514 1.94558 1.94697 1.88163 1.87039 1.87025 1.93743 1.94645 1.94643 1.87193 1.87200 1.88611 1.94662 1.94661 1.93715 1.88603 1.87193 1.87201 -0.00437 3.14076 3.13760 -0.00046 1.57647 -1.57267 -1.56548 1.56856 1.57643 -1.57516 -1.56480 1.56679 -3.13999 -0.00339 -0.00183 3.13477 3.14019 0.00329 0.00203 -3.13487 3.12234 -0.01871 -0.01181 3.13032 -3.12234 0.01872 0.01181 -3.13031 3.11901 -0.02162 -0.01272 3.12983 -3.11900 0.02173 0.01274 -3.12972 -0.00242 3.13811 -3.13903 0.00150 0.00704 -3.13360 -3.13510 0.00745 0.00733 -3.13321 -3.13524 0.00741 0.00201 -3.13866 3.13892 -0.00174 -0.00704 3.13359 3.13509 -0.00746 -0.00737 3.13317 3.13511 -0.00754 0.00624 -3.13428 -3.11506 0.02760 -0.00604 3.13462 3.11527 -0.02726 -2.63613 -0.53286 1.55716 0.52667 2.62993 -1.56323 -0.00204 3.13860 3.11952 -0.02303 0.00203 -3.13860 -3.11952 0.02304 -1.55671 0.52961 2.64009 1.56426 -2.63261 -0.52212 -0.00172 3.13883 3.11905 -0.02359 0.00174 -3.13880 -3.11903 0.02361 0.52972 2.64036 -1.55651 -2.63330 -0.52267 1.56366 0.00015 -0.00013 -0.00014 -0.00023 -0.00023 -0.00012 -0.00012 -0.00012 -0.00011 -0.00017 -0.00004 -0.00029 0.00000 -0.00029 0.00000 -0.00017 -0.00004 -0.00029 0.00000 -0.00029 0.00000 -0.00012 -0.00012 -0.00026 -0.00012 -0.00011 -0.00026 -0.00012 -0.00011 -0.00026 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00008 -0.00008 -0.00003 -0.00001 -0.00009 -0.00009 -0.00009 -0.00009 -0.00001 -0.00008 -0.00007 0.00015 -0.00008 -0.00009 0.00017 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00007 0.00001 0.00006 0.00003 -0.00007 0.00003 0.00003 -0.00006 0.00004 -0.00007 0.00001 0.00006 0.00003 -0.00006 0.00004 0.00003 -0.00007 0.00004 0.00011 -0.00005 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 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-0.00011 0.00034 0.00043 0.00003 0.00044 -0.00042 -0.00001 -0.00008 -0.00039 0.00037 0.00006 0.00002 0.00032 -0.00043 -0.00013 -0.00005 -0.00030 0.00040 0.00016 -0.00015 0.00021 -0.00001 0.00035 0.00034 -0.00016 -0.00008 -0.00058 0.00029 -0.00018 -0.00002 -0.00049 0.00015 -0.00021 0.00006 -0.00030 -0.00023 0.00018 0.00008 0.00048 -0.00022 0.00020 0.00003 0.00045 0.00063 0.00026 0.00042 0.00005 -0.00063 -0.00026 -0.00041 -0.00005 -0.00017 -0.00028 -0.00022 -0.00040 -0.00051 -0.00045 -0.00019 0.00031 -0.00067 -0.00017 0.00013 -0.00027 0.00061 0.00021 0.00011 0.00024 -0.00001 -0.00038 -0.00025 -0.00050 -0.00010 0.00037 -0.00062 -0.00015 0.00007 -0.00035 0.00058 0.00016 0.00038 0.00013 0.00025 -0.00016 -0.00040 -0.00028 0.00042 -0.00046 -0.00049 -0.00046 -0.00045 -0.00012 -0.00012 -0.00011 -0.00009 -0.00039 -0.00010 -0.00066 0.00002 -0.00067 0.00003 -0.00039 -0.00010 -0.00067 0.00002 -0.00067 0.00002 -0.00022 -0.00022 -0.00079 -0.00021 -0.00019 -0.00077 -0.00020 -0.00020 -0.00077 -0.00016 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00025 -0.00024 -0.00006 0.00001 -0.00027 -0.00027 -0.00027 -0.00027 0.00001 -0.00034 -0.00028 0.00062 -0.00031 -0.00035 0.00066 0.00019 0.00019 -0.00037 0.00019 0.00021 -0.00039 -0.00033 -0.00015 0.00048 0.00024 -0.00056 0.00032 0.00023 -0.00055 0.00033 -0.00031 -0.00015 0.00047 0.00021 -0.00055 0.00033 0.00024 -0.00058 0.00034 0.00042 -0.00021 -0.00021 -0.00011 0.00006 0.00004 -0.00011 0.00006 0.00005 -0.00022 0.00038 -0.00017 0.00000 0.00004 -0.00004 0.00003 0.00002 -0.00005 -0.00023 0.00039 -0.00016 0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00034 0.00035 -0.00021 -0.00020 -0.00015 -0.00016 -0.00004 0.00017 0.00016 -0.00012 -0.00013 -0.00006 0.00017 0.00016 -0.00004 -0.00006 -0.00013 -0.00013 -0.00091 -0.00040 -0.00050 0.00001 0.00196 0.00224 0.00157 0.00185 0.00044 0.00065 0.00083 0.00104 -0.00004 -0.00014 -0.00054 -0.00063 0.00004 0.00009 0.00053 0.00058 0.00007 0.00027 -0.00021 0.00000 -0.00012 -0.00021 0.00016 0.00006 -0.00003 0.00007 -0.00024 -0.00014 0.00000 -0.00005 0.00021 0.00016 -0.00005 0.00013 0.00005 0.00022 0.00021 -0.00009 0.00000 -0.00029 0.00017 -0.00009 0.00007 -0.00019 0.00007 -0.00013 0.00001 -0.00018 -0.00011 0.00010 -0.00002 0.00019 -0.00012 0.00010 -0.00006 0.00016 0.00064 0.00046 0.00053 0.00035 -0.00064 -0.00045 -0.00054 -0.00034 -0.00042 -0.00020 -0.00032 -0.00054 -0.00032 -0.00043 -0.00016 0.00014 -0.00055 -0.00025 0.00011 -0.00010 0.00050 0.00029 0.00005 -0.00001 0.00014 -0.00035 -0.00041 -0.00027 -0.00007 0.00019 -0.00050 -0.00023 0.00004 -0.00018 0.00047 0.00025 0.00013 0.00029 0.00020 -0.00031 -0.00015 -0.00024 2.67870 2.73862 2.73845 2.69446 2.69453 2.67562 2.67558 2.67558 2.67557 2.66352 2.06793 2.66815 2.07029 2.66806 2.07031 2.66346 2.06800 2.66817 2.07028 2.66809 2.07031 2.67989 2.67985 2.87224 2.68192 2.68187 2.87084 2.68195 2.68191 2.87085 2.07452 2.07294 2.07296 2.07452 2.07293 2.07296 2.08825 2.08828 2.09441 2.09298 2.08658 2.08655 2.08661 2.08657 2.09296 2.11599 2.11601 2.05119 2.11216 2.11125 2.05976 2.10326 2.10296 2.07694 2.10320 2.10311 2.07683 2.10252 2.09102 2.08963 2.10090 2.07799 2.10430 2.10097 2.07793 2.10429 2.10233 2.09135 2.08950 2.10091 2.07794 2.10434 2.10099 2.07792 2.10427 2.04223 2.12037 2.12041 2.06052 2.11122 2.11126 2.06043 2.11125 2.11131 2.12965 2.07172 2.08182 2.11352 2.08617 2.08350 2.11355 2.08613 2.08351 2.12986 2.07169 2.08164 2.11352 2.08616 2.08350 2.11353 2.08613 2.08353 1.94548 1.94593 1.94675 1.88142 1.87024 1.87009 1.93739 1.94662 1.94660 1.87182 1.87187 1.88604 1.94680 1.94678 1.93710 1.88597 1.87180 1.87188 -0.00527 3.14036 3.13710 -0.00045 1.57844 -1.57043 -1.56391 1.57041 1.57687 -1.57452 -1.56397 1.56783 -3.14003 -0.00353 -0.00236 3.13414 3.14023 0.00338 0.00256 -3.13429 3.12241 -0.01844 -0.01201 3.13032 -3.12246 0.01851 0.01196 -3.13025 3.11898 -0.02155 -0.01296 3.12969 -3.11900 0.02167 0.01295 -3.12957 -0.00248 3.13823 -3.13898 0.00172 0.00725 -3.13369 -3.13509 0.00716 0.00751 -3.13330 -3.13516 0.00722 0.00207 -3.13878 3.13893 -0.00193 -0.00715 3.13369 3.13507 -0.00727 -0.00748 3.13328 3.13505 -0.00738 0.00688 -3.13382 -3.11453 0.02795 -0.00668 3.13417 3.11473 -0.02760 -2.63655 -0.53307 1.55684 0.52613 2.62961 -1.56366 -0.00219 3.13875 3.11897 -0.02328 0.00214 -3.13870 -3.11902 0.02332 -1.55665 0.52959 2.64023 1.56391 -2.63302 -0.52239 -0.00179 3.13902 3.11855 -0.02382 0.00178 -3.13898 -3.11856 0.02386 0.52985 2.64064 -1.55630 -2.63362 -0.52282 1.56342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000072 0.008596 0.001906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.730323e-06 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 17 18 19 20 20 20 21 21 21 22 22 22 2 3 4 5 8 6 9 7 10 14 23 15 24 16 25 17 26 18 27 19 28 14 17 20 15 18 21 16 19 22 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.4173 1.4495 1.4494 1.4261 1.4261 1.4159 1.4159 1.4159 1.4159 1.4097 1.0944 1.4123 1.0955 1.4122 1.0955 1.4096 1.0944 1.4123 1.0955 1.4122 1.0956 1.4183 1.4182 1.5203 1.4193 1.4193 1.5196 1.4193 1.4193 1.5196 1.0979 1.097 1.097 1.0979 1.097 1.097 1.1052 1.1052 1.1083 1.1076 1.1043 1.1043 1.1043 1.1043 1.1075 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A71 A72 A73 A74 A75 2 2 3 1 1 5 1 1 6 1 1 7 2 2 14 3 3 15 4 4 16 2 2 17 3 3 18 4 4 19 14 14 17 15 15 18 16 16 19 5 5 11 6 6 12 7 7 13 8 8 11 9 9 12 10 10 13 11 11 11 35 35 36 12 12 12 38 38 39 13 13 13 41 41 42 1 1 1 2 2 2 3 3 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 4 5 8 8 6 9 9 7 10 10 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 17 20 20 18 21 21 19 22 22 11 29 29 12 30 30 13 31 31 11 32 32 12 33 33 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 121.2566 121.2547 117.4887 121.0356 120.9862 117.9779 120.4968 120.4803 119.0216 120.4937 120.4877 119.0162 120.4842 119.8155 119.6997 120.3589 119.0922 120.5488 120.3635 119.0884 120.548 120.4727 119.8342 119.6926 120.3609 119.0884 120.5507 120.3639 119.0897 120.5464 116.9868 121.5002 121.5025 118.0653 120.9607 120.9639 118.0603 120.9621 120.9666 122.0322 118.6787 119.2891 121.0956 119.5264 119.378 121.096 119.5248 119.3792 122.0451 118.6765 119.2784 121.0941 119.5272 119.3787 121.0959 119.524 119.3801 111.4483 111.4735 111.5531 107.8092 107.1652 107.1572 111.0068 111.5233 111.5225 107.254 107.2578 108.066 111.5332 111.5328 110.9903 108.0615 107.2537 107.2583 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 D101 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 5 5 1 1 9 9 1 1 6 6 1 1 10 10 1 1 7 7 2 2 23 23 3 3 24 24 4 4 25 25 2 2 26 26 3 3 27 27 4 4 28 28 17 17 20 20 14 14 20 20 14 14 14 17 17 17 18 18 21 21 15 15 21 21 15 15 15 18 18 18 19 19 22 22 16 16 22 22 16 16 16 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 17 17 17 17 20 20 20 20 20 20 15 15 15 15 18 18 18 18 21 21 21 21 21 21 16 16 16 16 19 19 19 19 22 22 22 22 22 5 8 5 8 6 9 6 9 7 10 7 10 14 23 14 23 17 26 17 26 15 24 15 24 18 27 18 27 16 25 16 25 19 28 19 28 11 29 11 29 12 30 12 30 13 31 13 31 11 32 11 32 12 33 12 33 13 34 13 34 5 29 5 29 8 32 8 32 35 36 37 35 36 37 6 30 6 30 9 33 9 33 38 39 40 38 39 40 7 31 7 31 10 34 10 34 41 42 43 41 42 -0.2503 179.9523 179.771 -0.0263 90.3253 -90.1074 -89.6953 89.872 90.3229 -90.2502 -89.6565 89.7704 -179.9081 -0.1941 -0.1048 179.6092 179.9198 0.1884 0.1164 -179.615 178.897 -1.0723 -0.6766 179.3542 -178.8972 1.0727 0.6765 -179.3537 178.7064 -1.2386 -0.7289 179.3261 -178.7053 1.2448 0.73 -179.3199 -0.1388 179.8002 -179.8531 0.0859 0.4033 -179.542 -179.6279 0.4268 0.42 -179.5199 -179.6358 0.4243 0.1149 -179.8318 179.8467 -0.1 -0.4031 179.5417 179.6275 -0.4277 -0.4222 179.5176 179.6284 -0.4318 0.3578 -179.5809 -178.4799 1.5814 -0.3458 179.6006 178.4919 -1.5618 -151.0389 -30.5307 89.2187 30.1759 150.6841 -89.5665 -0.1166 179.8288 178.7351 -1.3195 0.1165 -179.8284 -178.7351 1.32 -89.1926 30.3442 151.2663 89.6256 -150.8376 -29.9154 -0.0985 179.8415 178.7084 -1.3516 0.0996 -179.8402 -178.7073 1.3529 30.3507 151.2812 -89.1813 -150.8771 -29.9466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 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1.419331 7.018356 6.555564 0.000000 3.761035 2.461691 4.959967 4.313190 2.810369 5.732628 4.890106 1.409649 5.730687 4.888308 1.418232 7.599797 6.330699 2.418334 7.016060 5.875420 0.000000 3.781187 4.651180 2.453742 4.595704 4.591520 2.816783 4.952976 5.996323 1.412293 5.521567 6.999603 1.419282 6.827980 5.872858 2.433990 6.088833 7.014503 0.000000 3.781114 4.652935 4.593943 2.453725 5.997107 4.951191 2.816688 4.592779 5.520530 1.412245 7.001869 6.828201 1.419309 7.015408 6.088310 2.433959 5.873951 6.558538 0.000000 5.822866 4.405608 6.690990 6.690273 3.869018 7.303871 7.292381 3.869089 7.290040 7.301680 1.520342 8.884186 8.887032 2.564403 8.380071 8.371912 2.564410 8.368070 8.380016 0.000000 5.829852 6.682502 4.380428 6.617939 6.413420 3.859937 7.185318 8.086904 3.859944 7.187220 8.877132 1.519592 8.660571 7.609361 2.557880 8.183069 9.050260 2.557887 8.184730 10.172922 0.000000 5.829808 6.684518 6.615681 4.380487 8.088698 7.182927 3.859922 6.416541 7.185515 3.859953 8.880526 8.660137 1.519595 9.052918 8.181802 2.557910 7.613095 8.184090 2.557946 10.176785 9.924419 0.000000 2.713888 2.187075 2.550596 4.159094 1.094358 3.021515 5.029991 3.441663 3.027868 5.024013 3.456492 4.163666 7.018400 2.171055 3.804292 6.407304 3.904613 3.809350 6.402638 4.734884 5.442676 8.536849 0.000000 2.700064 3.414483 2.171067 3.400961 3.687730 1.095537 4.689784 4.514483 3.430135 3.381594 5.741657 3.458628 5.674820 4.898786 2.183462 5.668315 5.541367 3.912298 4.647350 7.143553 4.739933 7.063419 3.358012 0.000000 2.699895 3.413262 3.401330 2.171013 4.515648 4.690504 1.095548 3.687570 3.382975 3.430039 5.739858 5.677474 3.458616 5.542900 5.670183 2.183427 4.899148 4.649961 3.912215 7.121743 7.066494 4.739926 4.839456 5.137739 0.000000 2.713275 2.187330 4.158619 2.549208 3.441812 5.026409 3.025950 1.094390 5.026505 3.022929 3.456532 7.017688 4.166651 3.904886 6.404320 3.809966 2.170978 6.404422 3.807598 4.734826 8.536075 5.446332 4.355792 4.833420 3.364260 0.000000 2.699639 3.411071 2.171002 3.403013 3.688144 3.430110 3.383991 4.510718 1.095533 4.692832 5.736697 3.458605 5.679065 4.898646 3.912254 4.650914 5.537744 2.183498 5.672335 7.118392 4.739973 7.068051 3.368111 4.329648 2.768850 4.833534 0.000000 2.699786 3.412119 3.402866 2.171018 4.510036 3.384119 3.430051 3.686236 4.693263 1.095550 5.737108 5.680713 3.458595 5.536196 4.652179 3.912209 4.895907 5.673646 2.183423 7.138579 7.070022 4.739956 4.828451 2.768080 4.329594 3.359377 5.140386 0.000000 4.635649 3.446903 4.938215 5.926404 2.162857 5.375560 6.707708 3.908386 5.378124 6.701986 2.177215 6.541761 8.636191 1.097875 6.164275 8.029167 3.418868 6.166523 8.024418 2.770697 7.681433 10.103661 2.478782 5.435967 6.452577 5.002697 5.440425 6.442009 0.000000 4.659252 5.466779 3.443479 5.405272 5.349919 2.173721 6.420759 6.764906 3.913750 5.536542 7.678064 2.178445 7.484854 6.547213 1.097032 7.374748 7.734636 3.430543 6.621251 9.005765 2.761270 8.780609 4.562243 2.509782 6.668511 7.166759 5.009249 5.070571 6.767310 0.000000 4.659061 5.467474 5.403712 3.443465 6.766809 6.419422 2.173679 5.352468 5.535569 3.913702 7.679357 7.485459 2.178478 7.737553 7.374570 1.097045 6.550618 6.621584 3.430551 8.991427 8.781729 2.761345 7.171116 6.666598 2.509714 4.570035 5.069084 5.009217 8.734029 8.237736 0.000000 4.635038 3.446793 5.926216 4.936801 3.908142 6.704713 5.377934 2.162804 6.703743 5.374976 2.177075 8.634226 6.545007 3.418799 8.025705 6.168697 1.097872 8.024921 6.166150 2.770525 10.101232 7.685906 5.002423 6.448069 5.439330 2.478611 6.446219 5.434068 4.334843 8.729132 6.773805 0.000000 4.659064 5.464703 3.443492 5.406622 5.350262 3.913786 5.536897 6.762449 2.173744 6.424048 7.674404 2.178414 7.488128 6.547163 3.430550 6.622841 7.732095 1.097027 7.378761 8.985825 2.761311 8.784388 4.569752 5.009289 5.068735 7.166897 2.509841 6.672361 6.770950 4.340681 7.004662 8.727824 0.000000 4.658979 5.466775 5.404622 3.443457 6.763062 5.534652 3.913704 5.351605 6.422703 2.173678 7.677354 7.487819 2.178465 7.732768 6.621758 3.430557 6.548263 7.378305 1.097041 9.004873 8.784460 2.761430 7.163656 5.065619 5.009218 4.566511 6.670852 2.509686 8.726224 7.003723 4.340745 6.769668 8.242610 0.000000 6.318660 4.924870 7.323477 7.013013 4.624905 7.899846 7.617956 4.125031 8.039227 7.466051 2.182127 9.664275 8.962486 3.435410 9.058463 8.569092 2.734014 9.179979 8.434705 1.105183 10.997302 10.160691 5.566607 7.620240 7.556336 4.815796 7.874573 7.282292 3.764050 9.646230 9.195480 2.531944 9.848948 8.971150 0.000000 6.319356 4.925382 7.015559 7.322505 4.126487 7.469061 8.042121 4.624523 7.619125 7.895568 2.182451 8.962348 9.665181 2.735854 8.436153 9.183379 3.434568 8.568976 9.055666 1.105194 10.159796 10.998693 4.817942 7.286760 7.879929 5.565674 7.557343 7.612383 2.535176 8.972734 9.854642 3.762228 9.194439 9.641554 1.786067 0.000000 6.299595 4.908833 7.149375 7.150635 4.368879 7.906410 7.570541 4.370753 7.565329 7.906933 2.185845 9.295861 9.303326 3.100338 8.941440 8.650155 3.102789 8.642117 8.945324 1.108342 10.562308 10.571711 5.191523 7.869841 7.256245 5.194145 7.250570 7.867032 3.210013 9.645151 9.155921 3.213969 9.145627 9.648479 1.781255 1.781173 0.000000 6.304111 6.962995 4.878400 7.262292 6.467065 4.352325 7.884711 8.388384 4.354527 7.884698 8.871828 2.177727 9.500292 7.529961 3.085519 8.978655 9.216039 3.088612 8.978641 10.066217 1.107554 10.820713 5.419150 5.187597 7.698157 8.956999 5.190906 7.698225 7.442986 3.192040 9.590631 10.296160 3.197400 9.590578 10.944351 9.946589 10.434604 0.000000 6.323011 7.244591 4.899305 7.001579 7.049891 4.116942 7.657574 8.624411 4.615428 7.370220 9.506100 2.181741 8.868935 8.264096 2.725279 8.554841 9.628580 3.430579 8.299270 10.820182 1.104314 10.066817 6.109883 4.826714 7.677268 9.017194 5.569626 7.161004 8.361815 2.521180 9.205262 10.662322 3.754915 8.778065 11.590018 10.784153 11.291577 1.780938 0.000000 6.322917 7.242795 4.899258 7.003206 7.047615 4.616376 7.369629 8.622658 4.115789 7.662693 9.502270 2.181718 8.872952 8.261077 3.431884 8.300204 9.626038 2.723574 8.560811 10.810253 1.104296 10.071608 6.109398 5.571004 7.157277 9.017029 4.825022 7.684049 8.359295 3.757053 8.777572 10.660371 2.517978 9.213126 11.657206 10.857192 11.115882 1.780967 1.787551 0.000000 6.322890 7.246191 6.999218 4.899607 8.626157 7.655184 4.117203 7.052993 7.368367 4.615719 9.508954 8.868596 2.181878 9.631320 8.553638 2.725521 8.267970 8.298625 3.430858 10.818077 10.066990 1.104328 9.018930 7.674233 4.826969 6.115063 7.158782 5.569916 10.665525 9.204250 2.521382 8.367370 8.778027 3.755215 10.861799 11.662813 11.129712 10.998624 10.244817 10.093419 0.000000 6.322853 7.244912 7.000663 4.899571 8.624068 7.366867 4.616586 7.050495 7.660659 4.116150 9.505847 8.872157 2.181857 9.628160 8.298562 3.432062 8.264389 8.559794 2.723953 10.819782 10.071235 1.104307 9.016319 7.153814 5.571204 6.111357 7.681783 4.825378 10.661498 8.776083 3.757184 8.362487 9.212656 2.518425 10.780877 11.586593 11.296805 11.001525 10.092865 10.255588 1.787520 0.000000 6.304244 6.965470 7.260450 4.878016 8.390786 7.882635 4.351860 6.470702 7.883426 4.353963 8.876035 9.500033 2.177513 9.219456 8.977583 3.085243 7.534450 8.978299 3.088198 10.070989 10.820826 1.107542 8.958397 7.695379 5.187170 5.423143 7.696775 5.190264 10.299424 9.589628 3.191983 7.448296 9.590797 3.197107 9.948390 10.946625 10.444952 11.674480 10.998529 11.002017 1.780937 1.780972 0.000000 0.2448240 0.2415958 0.1335013 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= 253 254 254 254 254 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 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= 15225 NPrTT= 77553 LenC2= 13162 LenP2D= 41275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.05D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 254 254 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.963488272166 -866.105510672744 -0.142022400578 -866.287983536895 -0.182472864151 -865.610897900216 0.677085636679 -866.288722374805 -0.677824474589 -866.372190213049 -0.083467838243 -866.372413308706 -0.000223095657 -866.372431468830 -0.000018160125 -866.372435956532 -0.000004487702 -866.372584645799 -0.000148689267 -866.372590169515 -0.000005523716 -866.372589746836 0.000000422679 -866.372590265198 -0.000000518362 -866.372590267992 -0.000000002794 -866.372590268379 -0.000000000387 -866.372590268530 -0.000000000151 -866.372590268581 -0.000000000051 -866.372590269 17 8.632867680661e+02 -5.317388656269e+03 1.935192209085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.43404946e-01 4.19889431e-02 -1.46669969e-02 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 7 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 1 1 1 0.008090735 0.000340372 0.000073808 0.035033505 0.001687546 -0.000063769 -0.032324439 -0.060558661 0.000070084 -0.037773712 0.057440745 -0.000122172 -0.011199623 0.020820164 -0.000641782 0.007907150 0.016219806 0.025557988 0.009374942 -0.015529359 -0.025481336 -0.009427592 -0.021802590 -0.000673359 0.007964221 0.016334123 -0.025583546 0.009429082 -0.015566856 0.025608191 -0.018814211 -0.000953328 0.002911729 0.008984543 0.011616990 -0.000158464 0.010085605 -0.010829042 0.000117995 0.006132248 0.002572822 -0.000217752 -0.000321048 -0.000705798 0.011813666 -0.000441844 0.000727460 -0.011865665 0.006447791 -0.001912007 -0.000210066 -0.000274779 -0.000544684 -0.011707810 -0.000393841 0.000613742 0.011712180 -0.008376207 -0.000366090 0.002639405 0.007161092 0.005622234 -0.000037061 0.007594809 -0.005000918 0.000039374 0.007935188 0.002483160 0.000137546 -0.003340689 -0.005257000 0.002720626 -0.003836723 0.004939510 -0.002756715 0.008150161 -0.001817550 0.000136763 -0.003361553 -0.005292086 -0.002772792 -0.003863205 0.004955936 0.002772089 -0.004459566 0.004712805 0.000429780 0.002944369 0.004363897 0.004498479 0.003317147 -0.004080652 -0.004478057 -0.004050510 -0.005087217 0.000414004 0.002934800 0.004358069 -0.004459210 0.003329957 -0.004095557 0.004516847 -0.003715145 -0.005686142 0.000707854 -0.004262191 0.005318235 0.000723746 -0.007363138 -0.000292264 -0.006397529 -0.002282592 0.008489564 0.000042702 0.002031246 0.002943039 0.005269138 0.001994991 0.002947194 -0.005267490 0.002284525 -0.002766178 -0.005258782 0.002265485 -0.002765064 0.005273264 -0.001510985 -0.008598367 -0.000033899 0.060558661 0.012001643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.396290893147 -866.396325082184 -0.000034189037 -866.396321357975 0.000003724209 -866.396330279677 -0.000008921703 -866.396330686276 -0.000000406598 -866.396330731943 -0.000000045667 -866.396330734886 -0.000000002944 -866.396330735115 -0.000000000229 -866.396330735161 -0.000000000046 -866.396330735162 -0.000000000001 -866.396330735 10 8.617025299549e+02 -5.255838127890e+03 1.905282100010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -14.010358 -9.940142 -9.940114 -9.931791 -9.918928 -9.918915 -9.906214 -9.906191 -9.906189 -9.906164 -9.905516 -9.905508 -9.905494 -9.905484 -9.894495 -9.894494 -9.888234 -9.884204 -9.884176 -9.880736 -9.880717 -9.876657 -0.866331 -0.780879 -0.772897 -0.750589 -0.705497 -0.695414 -0.677079 -0.674891 -0.668218 -0.654388 -0.625626 -0.617501 -0.586341 -0.555914 -0.546265 -0.544363 -0.528560 -0.521655 -0.502256 -0.472458 -0.469433 -0.427024 -0.424731 -0.413276 -0.412004 -0.400994 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1.17441 0.81397 0.75584 0.53660 0.79574 0.88240 0.93005 0.18685 0.10076 0.16012 1.17441 0.81397 0.75586 0.53655 0.80976 0.86851 0.92996 0.17164 0.11624 0.15981 1.17432 0.81406 0.74803 0.52059 0.92124 0.91274 0.80085 0.07151 0.13434 0.26616 1.17441 0.81397 0.75588 0.53645 0.79582 0.88240 0.92994 0.18731 0.10073 0.15960 1.17441 0.81397 0.75585 0.53660 0.80968 0.86851 0.93003 0.17140 0.11641 0.16004 1.17438 0.81411 0.75269 0.38151 0.88986 0.90904 0.78580 -0.12664 -0.24654 0.21569 1.17444 0.81406 0.75904 0.39478 0.78549 0.86441 0.91621 0.11734 -0.03811 -0.23403 1.17444 0.81406 0.75902 0.39487 0.79784 0.85208 0.91620 0.08974 -0.01054 -0.23399 1.17441 0.81403 0.75088 0.55568 0.91964 0.92539 0.76208 0.10933 0.12671 0.26080 1.17440 0.81405 0.75123 0.55348 0.80326 0.88093 0.92695 0.22223 0.13186 0.12722 1.17440 0.81405 0.75122 0.55350 0.81575 0.86842 0.92701 0.20929 0.14425 0.12769 1.17441 0.81403 0.75090 0.55563 0.91840 0.92666 0.76206 0.09472 0.14182 0.26079 1.17440 0.81405 0.75125 0.55344 0.80317 0.88092 0.92703 0.22172 0.13238 0.12800 1.17440 0.81405 0.75124 0.55344 0.81579 0.86841 0.92695 0.20972 0.14468 0.12753 1.17421 0.81433 0.72337 0.72735 0.87537 0.92952 0.92060 0.15731 0.25654 0.23675 1.17419 0.81433 0.72356 0.73013 0.91054 0.88553 0.93507 0.21281 0.16737 0.25403 1.17419 0.81433 0.72356 0.73010 0.90603 0.89003 0.93506 0.20580 0.17440 0.25405 0.51511 0.23933 0.51409 0.24641 0.51410 0.24652 0.51509 0.23924 0.51410 0.24646 0.51409 0.24635 0.51711 0.26153 0.51584 0.25423 0.51583 0.25427 0.51712 0.26159 0.51585 0.25423 0.51584 0.25422 0.51073 0.27008 0.51071 0.27007 0.50826 0.26334 0.50671 0.25638 0.50995 0.26404 0.50998 0.26405 0.50994 0.26405 0.50997 0.26405 0.50671 0.25637 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 N 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 H H H -0.375731 0.329528 0.347179 0.347246 -0.363716 -0.336765 -0.336722 -0.363840 -0.336515 -0.336910 0.450096 0.446382 0.446293 -0.398953 -0.385612 -0.385583 -0.399419 -0.386342 -0.386198 -0.815356 -0.807562 -0.807558 0.245560 0.239498 0.239385 0.245668 0.239440 0.239567 0.221357 0.229934 0.229899 0.221293 0.229922 0.229943 0.219184 0.219218 0.228401 0.236917 0.226012 0.225965 0.226001 0.225972 0.236920 0.00000 9.22084821e-01 4.17403847e-02 -2.12436537e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3437 0.1061 -0.0540 2.3467 -127.5266 -110.7718 -123.3029 -0.7571 0.2933 0.0252 -6.9928 9.7620 -2.7692 -0.7571 0.2933 0.0252 -25.5301 7.2633 -1.7394 53.3005 -5.9318 -1.3763 29.1569 1.3192 0.4611 -0.1116 -5317.0040 -4955.2382 -612.2351 -23.0810 6.8881 8.3386 -0.1310 7.0600 0.4192 -1596.8152 -1032.5685 -946.5964 1.2322 -4.3376 -3.6185 0 -866.3963307 2.596E-9 1.084E-4 -5.1989905,7.2578004,-2.05881,-0.5628937,0.2180342,0.0187638 C01 [X(C21H21N1)] 0.9220848 0.0417404 -0.0212437 @ 0.000405865 0.000002418 0.000014161 -0.000600020 -0.000012899 -0.000044975 -0.000096015 -0.000058492 -0.000011068 -0.000113116 0.000066879 0.000011940 0.000052333 -0.000092082 0.000003270 0.000141642 0.000280768 -0.000113896 0.000169610 -0.000270396 0.000105218 0.000045596 0.000095448 -0.000004292 0.000128932 0.000291256 0.000103803 0.000169095 -0.000281477 -0.000103244 0.000012894 0.000000496 -0.000052057 0.000070534 0.000124293 0.000007607 0.000082538 -0.000117408 -0.000002985 0.000039398 0.000015434 0.000013350 -0.000083482 -0.000183184 -0.000048148 -0.000107750 0.000178210 0.000053853 0.000036909 -0.000015227 0.000021190 -0.000096839 -0.000187387 0.000051141 -0.000109939 0.000174481 -0.000048064 0.000241301 0.000008125 0.000071413 -0.000045505 -0.000223835 0.000000938 -0.000062907 0.000220764 0.000000615 0.000006059 -0.000044696 0.000010187 -0.000012420 -0.000040383 -0.000026538 -0.000020302 0.000035553 0.000025477 0.000001336 0.000044715 0.000007765 -0.000013952 -0.000038007 0.000027139 -0.000022778 0.000036626 -0.000028122 0.000002261 -0.000070277 0.000001589 -0.000018710 -0.000020657 -0.000048244 -0.000019922 0.000018933 0.000048066 -0.000004238 0.000070371 0.000001789 -0.000016370 -0.000021206 0.000048181 -0.000019633 0.000018149 -0.000048597 -0.000003800 0.000079722 -0.000038219 0.000001661 -0.000079554 -0.000032997 0.000020699 0.000004872 0.000022228 0.000006369 -0.000006079 -0.000001114 -0.000044085 0.000002814 -0.000075678 -0.000041288 0.000002176 0.000078418 -0.000043118 -0.000007709 0.000076622 -0.000043475 -0.000006669 -0.000077455 0.000004631 0.000005123 -0.000000267 266.23139999999984 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,5,8,6,9,7,10,11,12,13,2,3,4,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/CRV: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/rA:43NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;;;;s5s11;s6s12;s7s13;s8s11;s9s12;s10s13;s11;s12;s13;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000070873 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,5,8,6,9,7,10,11,12,13,2,3,4,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/CRV: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/rA:43NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;;;;s5s11;s6s12;s7s13;s8s11;s9s12;s10s13;s11;s12;s13;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11059.inp" -scrdir="/scratch/" chk=000070873-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070873 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 14 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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| 0.000627 0.000109 0.089504 0.015152 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.019071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.4571400230 262 612 262 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 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 0 266.23139999999984 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,5,8,6,9,7,10,11,12,13,2,3,4,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/CRV: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/rA:43NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;;;;s5s11;s6s12;s7s13;s8s11;s9s12;s10s13;s11;s12;s13;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417285 0.000000 1.449460 2.498293 0.000000 1.449384 2.498203 2.478108 0.000000 2.475188 1.426091 2.904675 3.806931 0.000000 2.487750 3.376845 1.415937 3.342716 3.556724 0.000000 2.487624 3.376674 3.342330 1.415913 4.659907 4.431690 0.000000 2.474610 1.426121 3.806656 2.903547 2.444539 4.658772 3.557105 0.000000 2.487526 3.374935 1.415915 3.343924 3.556996 2.440277 3.701086 4.656750 0.000000 2.487540 3.376028 3.343173 1.415902 4.656841 3.700584 2.440178 3.556354 4.434171 0.000000 4.302783 2.885498 5.204787 5.204157 2.473757 5.868230 5.867759 2.473864 5.865525 5.866266 0.000000 4.310333 5.198194 2.860962 5.132896 5.051876 2.465658 5.760729 6.590081 2.465624 5.762477 7.525496 0.000000 4.310278 5.199926 5.130917 2.861023 6.591615 5.758760 2.465637 5.054364 5.761141 2.465628 7.528084 7.324617 0.000000 3.761527 2.461832 4.314348 4.960009 1.409680 4.889433 5.734045 2.810614 4.889381 5.730404 1.418257 6.327890 7.601951 0.000000 3.781303 4.652534 2.453720 4.594798 4.591286 1.412272 5.518897 5.997863 2.816743 4.953307 7.001843 1.419321 6.825953 5.872880 0.000000 3.781158 4.653385 4.593327 2.453720 5.999465 5.517670 1.412232 4.593337 4.952534 2.816681 7.003094 6.826733 1.419332 7.018356 6.555564 0.000000 3.761035 2.461691 4.959968 4.313191 2.810370 5.732628 4.890106 1.409649 5.730687 4.888308 1.418232 7.599797 6.330699 2.418334 7.016061 5.875419 0.000000 3.781186 4.651180 2.453742 4.595704 4.591520 2.816784 4.952975 5.996323 1.412292 5.521567 6.999603 1.419283 6.827980 5.872858 2.433991 6.088833 7.014504 0.000000 3.781115 4.652935 4.593944 2.453725 5.997107 4.951191 2.816688 4.592779 5.520530 1.412245 7.001869 6.828202 1.419309 7.015408 6.088310 2.433959 5.873951 6.558538 0.000000 5.822866 4.405608 6.690990 6.690273 3.869018 7.303870 7.292381 3.869089 7.290040 7.301681 1.520342 8.884186 8.887032 2.564402 8.380071 8.371911 2.564410 8.368070 8.380016 0.000000 5.829853 6.682502 4.380428 6.617940 6.413420 3.859938 7.185318 8.086904 3.859944 7.187220 8.877132 1.519592 8.660571 7.609361 2.557880 8.183069 9.050261 2.557888 8.184730 10.172922 0.000000 5.829809 6.684518 6.615682 4.380487 8.088698 7.182928 3.859922 6.416540 7.185515 3.859953 8.880526 8.660138 1.519595 9.052918 8.181803 2.557910 7.613095 8.184090 2.557947 10.176785 9.924420 0.000000 2.713888 2.187075 2.550595 4.159094 1.094357 3.021515 5.029991 3.441663 3.027867 5.024013 3.456492 4.163666 7.018401 2.171055 3.804293 6.407304 3.904613 3.809350 6.402638 4.734884 5.442676 8.536849 0.000000 2.700065 3.414483 2.171067 3.400961 3.687730 1.095537 4.689784 4.514482 3.430135 3.381594 5.741657 3.458628 5.674821 4.898786 2.183462 5.668316 5.541367 3.912299 4.647350 7.143553 4.739934 7.063420 3.358013 0.000000 2.699895 3.413262 3.401330 2.171013 4.515648 4.690504 1.095548 3.687570 3.382976 3.430039 5.739858 5.677474 3.458616 5.542900 5.670183 2.183427 4.899149 4.649961 3.912214 7.121743 7.066494 4.739925 4.839456 5.137739 0.000000 2.713275 2.187330 4.158619 2.549208 3.441812 5.026409 3.025949 1.094390 5.026505 3.022929 3.456532 7.017688 4.166651 3.904887 6.404321 3.809965 2.170978 6.404422 3.807598 4.734827 8.536075 5.446331 4.355792 4.833420 3.364259 0.000000 2.699639 3.411070 2.171003 3.403014 3.688144 3.430110 3.383991 4.510717 1.095534 4.692832 5.736697 3.458606 5.679065 4.898646 3.912255 4.650914 5.537745 2.183497 5.672335 7.118392 4.739973 7.068052 3.368111 4.329648 2.768850 4.833534 0.000000 2.699786 3.412119 3.402866 2.171018 4.510036 3.384119 3.430050 3.686236 4.693263 1.095549 5.737107 5.680713 3.458594 5.536197 4.652179 3.912208 4.895907 5.673646 2.183423 7.138579 7.070022 4.739956 4.828452 2.768081 4.329593 3.359377 5.140386 0.000000 4.635649 3.446903 4.938214 5.926405 2.162857 5.375559 6.707708 3.908386 5.378123 6.701986 2.177216 6.541761 8.636192 1.097874 6.164275 8.029167 3.418868 6.166523 8.024419 2.770697 7.681433 10.103661 2.478781 5.435967 6.452577 5.002698 5.440424 6.442010 0.000000 4.659253 5.466780 3.443479 5.405272 5.349919 2.173722 6.420759 6.764906 3.913750 5.536542 7.678065 2.178444 7.484855 6.547213 1.097031 7.374749 7.734637 3.430543 6.621251 9.005765 2.761270 8.780610 4.562244 2.509782 6.668511 7.166759 5.009249 5.070572 6.767310 0.000000 4.659061 5.467473 5.403712 3.443465 6.766809 6.419422 2.173680 5.352467 5.535569 3.913702 7.679357 7.485460 2.178478 7.737553 7.374570 1.097045 6.550618 6.621584 3.430551 8.991426 8.781730 2.761344 7.171116 6.666598 2.509714 4.570034 5.069084 5.009216 8.734028 8.237736 0.000000 4.635037 3.446793 5.926216 4.936800 3.908142 6.704712 5.377934 2.162804 6.703742 5.374976 2.177075 8.634226 6.545007 3.418799 8.025705 6.168696 1.097872 8.024921 6.166150 2.770525 10.101232 7.685906 5.002423 6.448068 5.439330 2.478612 6.446218 5.434068 4.334843 8.729133 6.773804 0.000000 4.659064 5.464703 3.443492 5.406622 5.350262 3.913787 5.536897 6.762449 2.173744 6.424048 7.674405 2.178415 7.488128 6.547164 3.430551 6.622842 7.732096 1.097027 7.378761 8.985825 2.761311 8.784388 4.569753 5.009289 5.068735 7.166897 2.509842 6.672361 6.770951 4.340681 7.004662 8.727824 0.000000 4.658979 5.466775 5.404622 3.443457 6.763062 5.534652 3.913704 5.351605 6.422703 2.173678 7.677354 7.487819 2.178465 7.732769 6.621758 3.430557 6.548262 7.378305 1.097041 9.004873 8.784460 2.761431 7.163656 5.065619 5.009218 4.566510 6.670853 2.509686 8.726225 7.003724 4.340745 6.769668 8.242610 0.000000 6.318660 4.924871 7.323477 7.013013 4.624905 7.899846 7.617956 4.125031 8.039227 7.466051 2.182127 9.664275 8.962487 3.435410 9.058463 8.569092 2.734014 9.179979 8.434706 1.105183 10.997302 10.160691 5.566607 7.620240 7.556336 4.815797 7.874573 7.282293 3.764050 9.646231 9.195480 2.531945 9.848949 8.971150 0.000000 6.319356 4.925382 7.015558 7.322505 4.126488 7.469061 8.042121 4.624523 7.619125 7.895568 2.182451 8.962348 9.665182 2.735854 8.436153 9.183379 3.434568 8.568976 9.055666 1.105194 10.159796 10.998693 4.817941 7.286760 7.879929 5.565675 7.557342 7.612383 2.535176 8.972735 9.854642 3.762229 9.194440 9.641554 1.786067 0.000000 6.299595 4.908833 7.149375 7.150635 4.368880 7.906409 7.570541 4.370753 7.565328 7.906934 2.185846 9.295862 9.303326 3.100338 8.941441 8.650154 3.102789 8.642117 8.945324 1.108343 10.562308 10.571711 5.191523 7.869842 7.256245 5.194145 7.250570 7.867033 3.210013 9.645152 9.155921 3.213969 9.145627 9.648479 1.781255 1.781173 0.000000 6.304111 6.962995 4.878400 7.262292 6.467065 4.352325 7.884711 8.388384 4.354527 7.884698 8.871828 2.177727 9.500292 7.529961 3.085519 8.978656 9.216039 3.088613 8.978642 10.066217 1.107554 10.820713 5.419151 5.187598 7.698157 8.956999 5.190906 7.698225 7.442986 3.192040 9.590632 10.296160 3.197400 9.590578 10.944351 9.946589 10.434604 0.000000 6.323011 7.244590 4.899305 7.001579 7.049890 4.116942 7.657573 8.624411 4.615428 7.370219 9.506099 2.181740 8.868934 8.264095 2.725278 8.554841 9.628580 3.430579 8.299270 10.820181 1.104314 10.066817 6.109883 4.826714 7.677267 9.017193 5.569626 7.161003 8.361815 2.521180 9.205262 10.662322 3.754914 8.778065 11.590018 10.784153 11.291578 1.780938 0.000000 6.322917 7.242795 4.899258 7.003206 7.047614 4.616376 7.369629 8.622658 4.115788 7.662693 9.502269 2.181717 8.872951 8.261076 3.431884 8.300205 9.626038 2.723574 8.560810 10.810252 1.104296 10.071608 6.109398 5.571004 7.157277 9.017029 4.825022 7.684049 8.359295 3.757052 8.777573 10.660371 2.517977 9.213126 11.657206 10.857192 11.115882 1.780966 1.787550 0.000000 6.322891 7.246191 6.999219 4.899607 8.626157 7.655184 4.117203 7.052993 7.368368 4.615719 9.508954 8.868596 2.181878 9.631321 8.553638 2.725522 8.267970 8.298625 3.430858 10.818077 10.066990 1.104328 9.018930 7.674233 4.826968 6.115063 7.158783 5.569915 10.665526 9.204251 2.521382 8.367370 8.778027 3.755215 10.861800 11.662813 11.129712 10.998625 10.244817 10.093419 0.000000 6.322853 7.244911 7.000663 4.899571 8.624068 7.366867 4.616586 7.050495 7.660659 4.116150 9.505847 8.872157 2.181857 9.628160 8.298563 3.432062 8.264389 8.559794 2.723953 10.819782 10.071235 1.104307 9.016319 7.153814 5.571204 6.111357 7.681783 4.825378 10.661498 8.776083 3.757184 8.362486 9.212656 2.518425 10.780878 11.586593 11.296805 11.001526 10.092865 10.255588 1.787520 0.000000 6.304244 6.965469 7.260450 4.878015 8.390786 7.882635 4.351860 6.470701 7.883426 4.353964 8.876034 9.500033 2.177512 9.219456 8.977584 3.085242 7.534450 8.978298 3.088198 10.070988 10.820826 1.107542 8.958397 7.695379 5.187170 5.423143 7.696775 5.190264 10.299424 9.589628 3.191982 7.448295 9.590797 3.197108 9.948390 10.946625 10.444952 11.674480 10.998529 11.002017 1.780937 1.780972 0.000000 C21H21N 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 0 266.23139999999984 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,5,8,6,9,7,10,11,12,13,2,3,4,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/CRV: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/rA:43NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;;;;s5s11;s6s12;s7s13;s8s11;s9s12;s10s13;s11;s12;s13;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2448240 0.2415958 0.1335013 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= 15225 NPrTT= 77553 LenC2= 13162 LenP2D= 41275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.05D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 253 253 254 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -866.023735186871 -866.134842535062 -0.111107348191 -866.276985939328 -0.142143404265 -865.661242820834 0.615743118494 -866.332652126758 -0.671409305924 -866.392899345624 -0.060247218866 -866.396146555545 -0.003247209921 -866.396297167466 -0.000150611920 -866.396302873575 -0.000005706110 -866.396325447023 -0.000022573447 -866.396331132176 -0.000005685153 -866.396330838826 0.000000293350 -866.396331192306 -0.000000353480 -866.396331193810 -0.000000001503 -866.396331194507 -0.000000000698 -866.396331194628 -0.000000000121 -866.396331194633 -0.000000000005 -866.396331195 17 8.617025105141e+02 -5.255838042992e+03 1.905282061261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.85D+02 1.32D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.02D+02 2.27D+00. 129 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 3.68D-01 6.94D-02. 129 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.23D-04 1.30D-03. 86 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.79D-08 1.14D-05. 11 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.50D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.48D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 615 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.954 0.434 273.916 0.700 -0.075 178.065 416.220 2.012 475.113 1.300 -0.205 378.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6084.300S Fri Jun 9 00:50:59 2017 -14.01036 -9.94014 -9.94012 -9.93179 -9.91893 -9.91892 -9.90621 -9.90619 -9.90619 -9.90616 -9.90551 -9.90551 -9.90549 -9.90549 -9.89449 -9.89449 -9.88823 -9.88420 -9.88418 -9.88074 -9.88072 -9.87666 -0.86633 -0.78088 -0.77290 -0.75059 -0.70550 -0.69541 -0.67708 -0.67489 -0.66822 -0.65439 -0.62563 -0.61750 -0.58634 -0.55591 -0.54626 -0.54436 -0.52856 -0.52165 -0.50226 -0.47246 -0.46943 -0.42702 -0.42473 -0.41328 -0.41200 -0.40099 -0.39487 -0.38767 -0.37569 -0.37552 -0.37471 -0.37220 -0.37071 -0.36868 -0.35483 -0.35313 -0.34827 -0.34131 -0.32339 -0.32226 -0.31365 -0.31268 -0.31166 -0.30743 -0.29978 -0.29750 -0.29469 -0.27521 -0.23705 -0.22921 -0.22631 -0.22461 -0.21016 -0.20491 -0.15147 -0.04769 -0.04458 -0.03756 -0.02951 -0.01442 0.00003 0.07313 0.08086 0.09153 0.09733 0.09996 0.10122 0.10633 0.11316 0.11727 0.12484 0.12713 0.13785 0.14086 0.14927 0.15138 0.15519 0.15764 0.15767 0.15911 0.16755 0.17055 0.17081 0.17524 0.17583 0.17836 0.18734 0.19138 0.19315 0.19428 0.20599 0.21056 0.22016 0.22747 0.23991 0.24554 0.24627 0.25636 0.26142 0.26277 0.26604 0.26733 0.27770 0.27837 0.28777 0.30149 0.30435 0.30487 0.30681 0.32243 0.32589 0.33060 0.33142 0.33247 0.33622 0.34478 0.34840 0.35232 0.36035 0.36060 0.36684 0.36891 0.37412 0.38486 0.38531 0.38810 0.39280 0.39297 0.40255 0.40539 0.41217 0.41453 0.42273 0.42349 0.42944 0.43121 0.43784 0.44292 0.45556 0.45619 0.46590 0.46727 0.48816 0.49123 0.49337 0.50959 0.51441 0.53012 0.53343 0.54325 0.54617 0.54802 0.55816 0.56769 0.61652 0.63058 0.63553 0.64021 0.64188 0.64877 0.64940 0.65358 0.66304 0.67193 0.68955 0.69337 0.72755 0.73060 0.75138 0.76068 0.78512 0.78546 0.80060 0.80692 0.87707 0.88422 0.88931 0.89178 0.90771 0.90968 0.94172 0.95051 0.95624 0.97075 0.97347 0.97588 0.99857 1.00281 1.01676 1.03991 1.04404 1.04433 1.05418 1.07649 1.07823 1.07989 1.08566 1.08689 1.09513 1.12819 1.13346 1.16163 1.18222 1.20746 1.21369 1.22014 1.26354 1.26428 1.28380 1.29673 1.30707 1.37050 1.37699 1.41785 1.45184 1.52414 1.53526 1.59909 22.29057 22.35140 22.36917 22.51568 22.56867 22.57708 22.57998 22.58067 22.60017 22.60899 22.63425 22.64013 22.65501 22.66699 22.67950 22.69535 22.71035 22.74293 22.77150 22.80114 22.80806 31.61903 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 N 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 H H H -0.375712 0.329460 0.347186 0.347197 -0.363686 -0.336776 -0.336709 -0.363799 -0.336527 -0.336898 0.450076 0.446381 0.446295 -0.398916 -0.385614 -0.385582 -0.399418 -0.386342 -0.386196 -0.815369 -0.807562 -0.807562 0.245565 0.239506 0.239386 0.245655 0.239449 0.239568 0.221346 0.229937 0.229900 0.221295 0.229925 0.229943 0.219187 0.219220 0.228405 0.236916 0.226012 0.225966 0.226001 0.225972 0.236921 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 N C C C C C C C C C C C C C C C C C C C C C -0.375712 0.329460 0.347186 0.347197 -0.118121 -0.097270 -0.097324 -0.118144 -0.097078 -0.097330 0.450076 0.446381 0.446295 -0.177570 -0.155677 -0.155682 -0.178123 -0.156418 -0.156253 -0.148556 -0.118669 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