Gaussian 09 GINC-KIMIK2019 CBGUSER 000201379 EM64L-G09RevD.01 4-Nov-2017 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 253.64159999999987 0 1 AuxInfo=1/0/N:6,8,18,14,15,10,11,12,13,16,17,4,5,3,7,9,19,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:39ClNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5;s7;s7;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3160.inp" -scrdir="/scratch/" chk=000201379.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 000201379 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 35 14 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 34.9688527 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 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 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 5 8 4 6 20 7 21 22 9 23 24 25 26 27 10 11 28 29 30 12 13 14 31 15 32 16 33 17 34 18 35 18 36 19 37 19 38 39 1.7286 1.5012 1.4983 1.4926 1.55 1.5348 1.1249 1.5026 1.1073 1.1124 1.5113 1.1165 1.1129 1.0945 1.0937 1.098 1.4034 1.4044 1.1016 1.1036 1.0996 1.4049 1.4034 1.3977 1.0876 1.3967 1.0883 1.3959 1.0927 1.398 1.0889 1.3981 1.0887 1.3989 1.0888 1.397 1.0894 1.3955 1.0891 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 4 4 6 3 3 3 7 7 21 2 2 2 9 9 23 3 3 3 25 25 26 4 4 10 2 2 2 28 28 29 5 5 12 7 7 14 7 7 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 1 1 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 5 8 8 4 6 20 6 20 20 7 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 10 11 11 28 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 17 34 34 18 35 35 18 36 36 19 37 37 19 38 38 15 39 39 16 17 17 113.4642 111.5316 110.7572 107.9189 115.065 106.1489 111.2206 107.8516 108.3033 111.2999 110.3899 108.9341 110.9996 110.0779 104.9333 110.3579 108.6403 112.6501 108.1475 110.6644 106.1784 111.631 112.5868 110.4571 107.7439 107.3063 106.8502 120.473 120.0647 119.4623 109.0907 108.9379 114.8297 107.0024 108.5174 108.1824 120.5178 119.6985 119.7643 120.1391 120.0435 119.8174 120.1546 119.913 119.9322 120.4313 119.3407 120.2233 120.3898 120.3087 119.3015 120.2611 119.8099 119.929 120.247 119.8403 119.9126 118.6564 120.7189 120.6246 118.672 120.6619 120.6661 119.7358 120.1509 120.1133 118.9629 118.9516 122.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 6 6 6 20 20 20 2 2 2 4 4 4 20 20 20 3 3 21 21 22 22 2 2 23 23 24 24 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 7 7 31 31 7 7 32 32 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 6 20 4 6 20 9 23 24 9 23 24 28 29 30 28 29 30 7 21 22 7 21 22 7 21 22 25 26 27 25 26 27 25 26 27 10 11 10 11 10 11 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 19 37 19 37 19 38 19 38 15 39 15 39 14 39 14 39 1 17 1 17 1 16 1 16 -72.2248 52.6085 172.3681 161.8589 -73.3078 46.4519 161.5804 43.1708 -74.1768 -72.0929 169.4975 52.1499 -59.0932 -175.5736 62.9424 173.5124 57.0321 -64.452 -161.9763 74.2949 -40.4232 70.9253 -52.8034 -167.5215 -47.6936 -171.4224 73.8595 55.5919 -65.7437 174.8986 178.6823 57.3467 -62.011 -62.9705 175.6939 56.3362 -101.1117 78.9428 22.2698 -157.6757 138.0037 -41.9418 -42.6838 138.9243 76.027 -102.365 -168.0606 13.5474 -179.8651 0.0791 0.0807 -179.975 179.9142 0.0537 -0.0319 -179.8923 -178.3345 2.4525 0.0564 -179.1565 178.1672 -1.8487 -0.237 179.7471 -0.0884 179.8677 179.9672 -0.0767 -0.0097 -179.9244 179.8508 -0.064 0.1544 -179.8541 179.3604 -0.6481 0.1999 -179.8734 -179.7844 0.1423 0.0464 179.9586 -179.9096 0.0027 0.0026 -179.9097 179.9173 0.005 179.8659 -0.1933 -0.1256 179.8152 179.9576 0.0167 0.0308 -179.91 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10665 LenP2D= 34008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.81D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00252 0.00307 0.00465 0.00670 0.00719 0.00808 0.01482 0.01510 0.01765 0.02048 0.02051 0.02075 0.02079 0.02084 0.02102 0.02104 0.02109 0.02111 0.02114 0.02117 0.02121 0.02130 0.02134 0.02137 0.02147 0.04059 0.04203 0.04766 0.04997 0.05341 0.05415 0.05559 0.06001 0.06316 0.06866 0.07239 0.09404 0.09958 0.12711 0.13297 0.14752 0.15843 0.15932 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16016 0.16067 0.16135 0.16187 0.16886 0.18818 0.18987 0.19178 0.21198 0.21993 0.22000 0.22003 0.22322 0.22810 0.23435 0.23703 0.24382 0.24980 0.25026 0.25896 0.28272 0.29113 0.31020 0.31244 0.32047 0.32081 0.32302 0.32422 0.32691 0.32932 0.33225 0.33454 0.33615 0.33766 0.33952 0.34341 0.34428 0.34530 0.34901 0.34917 0.34955 0.34961 0.35001 0.35013 0.35082 0.35140 0.35795 0.41580 0.41645 0.41750 0.41759 0.44907 0.45193 0.45503 0.45657 0.45921 0.46007 0.46200 0.51850 RFO step: Lambda=-8.11277386D-08. 1 2 0.00072545 0.00000029 0.00000016 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.45512 2.82694 2.79522 2.79329 2.94934 2.93471 2.09533 2.87652 2.09261 2.09119 2.88938 2.09169 2.11469 2.08864 2.09042 2.08654 2.68053 2.68402 2.08722 2.08657 2.11255 2.67806 2.67618 2.67220 2.07358 2.66892 2.07430 2.66869 2.06993 2.67220 2.07301 2.67136 2.07128 2.67389 2.07135 2.66197 2.06747 2.65939 2.06703 2.07075 2.01471 1.98198 1.95982 1.92859 1.99861 1.83419 1.94939 1.85890 1.88452 1.97245 1.91558 1.86089 1.91013 1.92704 1.87485 1.97246 1.88371 1.96340 1.89069 1.89436 1.85420 1.94306 1.93847 1.92707 1.88848 1.88339 1.88122 2.11950 2.09977 2.06384 1.91385 1.91111 1.98601 1.88420 1.88767 1.87810 2.10740 2.10282 2.07224 2.11209 2.08191 2.08918 2.11186 2.08262 2.08864 2.11263 2.06491 2.10553 2.11450 2.09099 2.07769 2.09659 2.09217 2.09442 2.09691 2.09270 2.09356 2.07154 2.11097 2.10068 2.06912 2.11148 2.10258 2.08508 2.09923 2.09887 2.07888 2.07799 2.12629 -1.21172 1.00781 3.07272 2.77244 -1.29122 0.77369 2.73601 0.64562 -1.39427 -1.23775 2.95505 0.91516 -0.89989 -2.96425 1.21667 3.05775 0.99339 -1.10888 -2.86057 1.28519 -0.74030 1.17615 -0.96128 -2.98677 -0.87748 -3.01490 1.24279 0.97036 -1.13533 3.06196 -3.10399 1.07350 -1.01240 -1.06582 3.11167 1.02577 -1.82157 1.30622 0.31890 -2.83650 2.37912 -0.77627 -0.61314 2.57008 1.47324 -1.62673 -2.80374 0.37948 3.12432 -0.02084 -0.00374 3.13428 -3.12460 0.02945 0.00362 -3.12551 -3.09389 0.06419 0.00680 -3.11831 3.08984 -0.05282 -0.01096 3.12956 0.00074 3.13880 -3.13727 0.00079 -0.00049 -3.13576 3.12859 -0.00668 0.00211 -3.14077 3.12683 -0.01605 0.00605 3.14159 -3.13448 0.00106 0.00247 3.13855 -3.13559 0.00049 -0.00259 -3.13867 3.13268 -0.00340 3.14090 -0.00726 0.00059 3.13561 3.13826 0.00324 0.00270 -3.13233 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00006 0.00003 0.00002 0.00004 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00006 0.00004 0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00002 0.00002 0.00003 0.00009 -0.00003 -0.00003 0.00001 0.00008 -0.00004 0.00000 0.00003 0.00002 -0.00014 -0.00011 -0.00002 0.00023 0.00006 -0.00007 -0.00005 0.00002 -0.00006 0.00010 0.00000 -0.00002 -0.00010 0.00002 0.00005 0.00006 0.00005 0.00000 -0.00005 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0.00005 0.00002 0.00003 0.00000 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 0.00003 -0.00014 0.00021 0.00015 0.00015 0.00004 -0.00011 -0.00003 -0.00001 -0.00004 -0.00001 -0.00022 -0.00002 -0.00001 -0.00003 -0.00005 0.00004 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00000 -0.00005 0.00002 -0.00011 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00007 0.00001 -0.00001 -0.00027 -0.00018 -0.00019 0.00001 0.00019 -0.00025 0.00012 -0.00005 -0.00006 -0.00010 -0.00001 -0.00001 -0.00013 0.00006 0.00020 -0.00023 -0.00001 0.00003 0.00002 0.00004 0.00017 0.00006 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00010 -0.00007 -0.00002 0.00015 0.00005 0.00001 0.00011 -0.00004 -0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00010 -0.00013 0.00003 0.00004 -0.00007 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00011 0.00004 0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00009 0.00003 -0.00012 -0.00088 -0.00055 -0.00069 -0.00014 0.00019 0.00005 -0.00002 0.00011 -0.00011 -0.00074 -0.00062 -0.00084 0.00004 -0.00004 0.00001 0.00080 0.00072 0.00077 -0.00010 0.00015 -0.00008 -0.00046 -0.00021 -0.00044 -0.00041 -0.00017 -0.00040 0.00002 0.00000 0.00004 0.00030 0.00027 0.00032 0.00027 0.00024 0.00029 0.00132 0.00113 0.00114 0.00095 0.00135 0.00116 0.00052 0.00042 0.00038 0.00028 0.00062 0.00051 -0.00014 -0.00019 0.00005 0.00000 0.00012 0.00011 -0.00007 -0.00007 -0.00011 -0.00020 -0.00001 -0.00009 0.00008 0.00019 -0.00003 0.00008 0.00002 -0.00003 0.00007 0.00002 0.00002 0.00003 0.00002 0.00004 0.00001 0.00003 0.00010 0.00012 0.00006 0.00008 -0.00005 -0.00003 -0.00008 0.00000 -0.00002 0.00005 0.00006 -0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00002 0.00001 -0.00004 -0.00006 -0.00005 -0.00007 0.00015 0.00022 0.00012 0.00014 0.00004 -0.00009 -0.00003 0.00000 -0.00004 -0.00006 -0.00022 -0.00008 0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00004 -0.00005 -0.00004 0.00006 0.00003 0.00006 -0.00004 0.00004 -0.00003 0.00003 -0.00006 0.00003 -0.00015 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00007 0.00004 0.00001 -0.00026 -0.00015 -0.00010 -0.00002 0.00016 -0.00024 0.00020 -0.00009 -0.00006 -0.00007 0.00001 -0.00015 -0.00023 0.00004 0.00043 -0.00017 -0.00008 -0.00002 0.00005 -0.00002 0.00027 0.00006 -0.00003 -0.00015 0.00001 0.00006 0.00005 0.00006 0.00001 -0.00007 -0.00014 -0.00005 -0.00007 0.00026 0.00002 0.00000 0.00015 0.00001 -0.00015 0.00005 -0.00003 -0.00002 0.00005 -0.00005 -0.00001 0.00008 0.00010 -0.00017 0.00008 0.00004 -0.00012 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00004 0.00006 -0.00011 0.00005 0.00006 -0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00011 0.00002 -0.00013 -0.00052 -0.00013 -0.00028 0.00005 0.00044 0.00029 -0.00040 -0.00030 -0.00057 -0.00098 -0.00088 -0.00115 0.00053 0.00033 0.00041 0.00116 0.00095 0.00104 -0.00010 0.00024 -0.00019 -0.00046 -0.00012 -0.00055 -0.00044 -0.00010 -0.00053 0.00006 0.00002 0.00007 0.00033 0.00030 0.00035 0.00030 0.00027 0.00031 0.00132 0.00110 0.00112 0.00090 0.00153 0.00131 0.00061 0.00054 0.00044 0.00037 0.00077 0.00070 -0.00022 -0.00031 0.00000 -0.00009 0.00019 0.00023 -0.00002 0.00002 -0.00009 -0.00018 -0.00002 -0.00011 0.00007 0.00013 0.00000 0.00006 0.00002 -0.00001 0.00011 0.00008 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00011 0.00010 0.00003 0.00004 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00006 0.00001 -0.00004 0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00004 3.45527 2.82716 2.79534 2.79343 2.94939 2.93461 2.09530 2.87652 2.09257 2.09113 2.88916 2.09161 2.11471 2.08863 2.09040 2.08659 2.68052 2.68406 2.08717 2.08653 2.11261 2.67809 2.67624 2.67216 2.07362 2.66890 2.07434 2.66862 2.06997 2.67206 2.07304 2.67136 2.07128 2.67390 2.07134 2.66194 2.06751 2.65947 2.06707 2.07076 2.01445 1.98183 1.95972 1.92857 1.99878 1.83395 1.94959 1.85881 1.88446 1.97238 1.91560 1.86075 1.90989 1.92708 1.87528 1.97230 1.88363 1.96338 1.89074 1.89435 1.85447 1.94312 1.93844 1.92692 1.88849 1.88345 1.88127 2.11956 2.09978 2.06377 1.91372 1.91107 1.98594 1.88446 1.88770 1.87810 2.10755 2.10283 2.07208 2.11214 2.08189 2.08916 2.11191 2.08257 2.08863 2.11271 2.06500 2.10536 2.11458 2.09104 2.07757 2.09658 2.09215 2.09444 2.09688 2.09269 2.09359 2.07160 2.11086 2.10072 2.06918 2.11143 2.10256 2.08508 2.09921 2.09888 2.07899 2.07801 2.12617 -1.21224 1.00768 3.07244 2.77248 -1.29078 0.77398 2.73561 0.64532 -1.39484 -1.23873 2.95416 0.91401 -0.89935 -2.96392 1.21709 3.05891 0.99434 -1.10784 -2.86066 1.28544 -0.74049 1.17570 -0.96139 -2.98732 -0.87791 -3.01500 1.24225 0.97042 -1.13531 3.06203 -3.10366 1.07380 -1.01205 -1.06552 3.11193 1.02609 -1.82025 1.30732 0.32002 -2.83560 2.38065 -0.77497 -0.61253 2.57062 1.47367 -1.62637 -2.80297 0.38017 3.12411 -0.02115 -0.00374 3.13419 -3.12441 0.02969 0.00360 -3.12549 -3.09398 0.06401 0.00678 -3.11842 3.08991 -0.05269 -0.01096 3.12962 0.00076 3.13879 -3.13716 0.00087 -0.00047 -3.13573 3.12857 -0.00669 0.00213 -3.14077 3.12694 -0.01595 0.00608 -3.14156 -3.13451 0.00103 0.00244 3.13857 -3.13558 0.00055 -0.00258 -3.13871 3.13268 -0.00346 3.14088 -0.00725 0.00058 3.13563 3.13827 0.00321 0.00269 -3.13237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.003465 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.620953e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 5 8 4 6 20 7 21 22 9 23 24 25 26 27 10 11 28 29 30 12 13 14 31 15 32 16 33 17 34 18 35 18 36 19 37 19 38 39 1.8284 1.496 1.4792 1.4781 1.5607 1.553 1.1088 1.5222 1.1074 1.1066 1.529 1.1069 1.119 1.1053 1.1062 1.1042 1.4185 1.4203 1.1045 1.1042 1.1179 1.4172 1.4162 1.4141 1.0973 1.4123 1.0977 1.4122 1.0954 1.4141 1.097 1.4136 1.0961 1.415 1.0961 1.4087 1.0941 1.4073 1.0938 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 5 2 2 2 4 4 6 3 3 3 7 7 21 2 2 2 9 9 23 3 3 3 25 25 26 4 4 10 2 2 2 28 28 29 5 5 12 7 7 14 7 7 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 1 1 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 5 8 8 4 6 20 6 20 20 7 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 10 11 11 28 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 17 34 34 18 35 35 18 36 36 19 37 37 19 38 38 15 39 39 16 17 17 115.4346 113.5594 112.2891 110.5002 114.5122 105.0912 111.692 106.5073 107.9753 113.0131 109.7549 106.6213 109.4422 110.4114 107.4211 113.0139 107.9286 112.4946 108.3288 108.539 106.2378 111.3291 111.066 110.4131 108.2019 107.9102 107.7858 121.4383 120.3081 118.2491 109.6557 109.4988 113.7903 107.9568 108.1558 107.6074 120.7452 120.4825 118.7304 121.0138 119.2848 119.7011 121.0008 119.3251 119.6703 121.0449 118.3103 120.6379 121.1519 119.8051 119.043 120.1257 119.8727 120.0013 120.1439 119.903 119.9521 118.6903 120.9498 120.3599 118.5516 120.9787 120.4688 119.4662 120.2769 120.2562 119.1113 119.06 121.8277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 6 6 6 20 20 20 2 2 2 4 4 4 20 20 20 3 3 21 21 22 22 2 2 23 23 24 24 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 7 7 31 31 7 7 32 32 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 4 6 20 4 6 20 9 23 24 9 23 24 28 29 30 28 29 30 7 21 22 7 21 22 7 21 22 25 26 27 25 26 27 25 26 27 10 11 10 11 10 11 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 19 37 19 37 19 38 19 38 15 39 15 39 14 39 14 39 1 17 1 17 1 16 1 -69.4265 57.7434 176.0539 158.8489 -73.9812 44.3293 156.7616 36.991 -79.886 -70.9176 169.3118 52.4347 -51.5597 -169.839 69.7102 175.1961 56.9169 -63.5339 -163.8983 73.6362 -42.4163 67.3885 -55.077 -171.1295 -50.2757 -172.7412 71.2063 55.5976 -65.0499 175.4373 -177.8457 61.5068 -58.0061 -61.0672 178.2853 58.7725 -104.3684 74.8408 18.2715 -162.5193 136.3136 -44.4772 -35.1303 147.2545 84.4102 -93.205 -160.6425 21.7424 179.0106 -1.194 -0.2144 179.5811 -179.0267 1.6875 0.2073 -179.0785 -177.267 3.6779 0.3893 -178.6658 177.0347 -3.0265 -0.628 179.3108 0.0422 179.84 -179.7524 0.0454 -0.0282 -179.6659 179.2552 -0.3825 0.121 -179.9527 179.1542 -0.9196 0.3468 -180.0003 -179.5924 0.0605 0.1414 179.8255 -179.6561 0.028 -0.1483 -179.8325 179.4893 -0.1949 179.9604 -0.4161 0.0338 179.6572 179.8093 0.1856 0.1546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.64159999999987 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10.034628 3.417485 6.083715 5.337588 5.860917 3.225125 2.402631 5.396107 4.824972 6.439829 5.474409 4.032812 4.355454 7.329990 8.127188 4.330376 0.000000 13.017954 7.016163 5.618451 4.742384 7.451860 5.344768 3.454397 8.081282 8.770731 2.178286 3.915645 9.140671 9.818763 1.096075 3.438140 10.445890 11.049901 2.179267 11.309597 5.788977 4.752834 5.497624 6.744323 7.741986 6.247223 5.456756 4.466838 8.043002 9.045197 8.250927 2.503678 5.013235 8.531014 9.797261 0.000000 12.518795 6.525346 5.311664 4.728976 7.649029 5.898240 3.454907 7.180278 8.702868 3.915470 2.177079 8.525660 10.062344 3.437618 1.096109 9.729559 11.114194 2.179971 10.941295 4.701173 5.573775 4.856348 7.369361 8.267632 6.539410 6.659099 5.257578 6.592117 8.040613 7.694859 5.012738 2.502149 7.561513 10.405877 4.346114 0.000000 2.925044 4.986164 6.246747 6.282639 4.746344 7.479851 7.636628 5.293500 3.457452 8.751502 8.019809 2.186430 3.920402 10.017210 9.381363 1.094057 3.448007 10.303970 2.176957 6.589679 6.347806 5.474794 5.111734 5.582425 7.750320 7.487718 8.380241 5.736141 4.537017 6.180315 8.746494 7.389549 2.533124 5.017313 10.887847 9.829264 0.000000 2.924417 5.886840 7.220314 7.628027 4.744071 7.686752 9.143320 6.045225 3.458878 9.857822 10.030789 3.922906 2.188225 11.270318 11.420689 3.448749 1.093826 11.991296 2.176698 7.967775 7.225243 7.391632 5.175806 4.743830 7.713438 7.219148 8.753387 7.019777 5.314076 6.244581 9.413530 9.733540 5.018027 2.509722 11.893337 12.147039 4.345948 0.000000 13.830016 7.651175 6.235275 5.472258 8.484729 6.318248 3.950226 8.503158 9.725857 3.444744 3.444182 9.817989 10.961681 2.181990 2.182975 11.097938 12.131449 1.095794 12.168996 5.957070 5.942950 5.950958 7.972627 8.931135 7.078141 6.818248 5.411890 8.138744 9.468194 8.814961 4.348231 4.347752 8.993288 11.113475 2.514161 2.514360 11.351667 13.085380 0.000000 0.9158115 0.1060792 0.1025530 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= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10610 LenP2D= 33719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1173.16986408138 -1173.28322694946 -0.113362868082 -1173.49859353567 -0.215366586210 -1173.49223126932 0.006362266350 -1173.52178920895 -0.029557939631 -1173.52302587131 -0.001236662362 -1173.52305911800 -0.000033246688 -1173.52306712663 -0.000008008629 -1173.52304090559 0.000026221035 -1173.52304099515 -0.000000089557 -1173.52304128872 -0.000000293569 -1173.52304161859 -0.000000329867 -1173.52304162558 -0.000000006996 -1173.52304162598 -0.000000000399 -1173.52304162598 0.000000000003 -1173.52304162600 -0.000000000020 -1173.52304163 16 1.169148451593e+03 -5.578122216083e+03 1.821210359734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.48409514e-01 7.39617177e-01 7.74515237e-03 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 17 7 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 -0.041593636 -0.019329220 0.002265098 -0.000371369 0.014003311 0.001490543 -0.004886833 -0.010043137 0.004462835 -0.005088513 -0.007193792 0.000316234 0.009950860 -0.008068118 0.001160495 0.005104402 0.003782351 0.002416508 -0.008933887 -0.001601327 -0.006596660 -0.003318758 -0.014610547 -0.000539336 0.006650239 0.008656725 -0.002700070 0.000329478 0.001450062 -0.002353990 -0.001816773 -0.000860040 0.003260972 0.007408171 -0.004489046 0.001841215 0.000415197 0.002767261 -0.001155692 0.006924212 0.004667838 -0.007811250 0.004214540 -0.004668681 0.009110591 0.002050454 -0.005301637 0.002437986 -0.004250622 0.005243446 -0.002982830 0.009852963 -0.000912422 0.000488368 0.018896720 0.009146342 -0.001268285 -0.005038113 -0.000439566 -0.008683743 0.002278700 0.002955245 -0.000185440 0.000665962 0.004793558 0.003458578 -0.000534644 0.002250877 0.005676305 -0.001762800 0.001725861 0.000501999 -0.002350937 0.005205341 0.004430743 -0.003785850 -0.000725581 -0.007037322 0.004312661 -0.000032814 0.000577545 0.002095871 -0.000114893 0.001277119 -0.000583964 0.000593071 -0.000413482 0.000971144 0.009528844 -0.002312454 -0.003257081 0.002129420 -0.004709423 -0.004043792 -0.002524998 0.003565990 0.001718481 0.000924012 0.000702891 0.001263996 0.004653391 -0.001450218 0.003291783 0.001773296 -0.003619718 0.002273451 -0.002497787 0.003831310 -0.001287111 -0.003091690 0.000877762 -0.003472973 0.000932881 -0.000615662 0.005708370 -0.000677834 0.000284486 0.041593636 0.006446875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1173.53329071790 -1173.53338358600 -0.000092868104 -1173.53338366678 -0.000000080773 -1173.53341592679 -0.000032260014 -1173.53341603192 -0.000000105129 -1173.53341626173 -0.000000229811 -1173.53341643388 -0.000000172153 -1173.53341645263 -0.000000018741 -1173.53341645279 -0.000000000168 -1173.53341645283 -0.000000000037 -1173.53341645286 -0.000000000029 -1173.53341645 11 1.168378528723e+03 -5.539770309687e+03 1.802440464909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.697785 -13.992711 -9.964014 -9.933664 -9.929074 -9.919545 -9.919036 -9.917670 -9.915671 -9.915191 -9.910998 -9.909660 -9.907146 -9.907016 -9.905899 -9.904567 -9.904364 -9.898475 -9.883638 -9.176817 -7.002493 -6.988888 -6.988580 -0.842852 -0.805004 -0.777909 -0.759140 -0.717922 -0.688365 -0.686048 -0.673815 -0.667542 -0.629210 -0.615760 -0.583521 -0.561209 -0.546489 -0.535530 -0.524400 -0.500407 -0.463648 -0.456347 -0.433601 -0.430725 -0.418029 -0.411940 -0.406834 -0.400786 -0.395219 -0.383485 -0.375144 -0.371282 -0.369007 -0.362149 -0.353268 -0.350142 -0.344141 -0.329461 -0.325714 -0.324185 -0.313957 -0.310924 -0.304336 -0.298041 -0.294009 -0.289672 -0.278392 -0.264212 -0.235891 -0.226224 -0.218480 -0.213847 -0.166453 -0.048047 -0.043377 -0.039318 -0.036973 -0.010577 0.074381 0.082015 0.082943 0.090247 0.092374 0.101682 0.103646 0.105716 0.113378 0.118076 0.129432 0.129830 0.137275 0.139056 0.143628 0.144790 0.151530 0.153534 0.159693 0.168368 0.172927 0.179673 0.181674 0.183895 0.193692 0.199681 0.204091 0.209185 0.219289 0.226210 0.231747 0.236393 0.253599 0.261281 0.266772 0.272989 0.277738 0.285107 0.289034 0.291763 0.297662 0.301145 0.305223 0.324014 0.326808 0.331869 0.341476 0.345189 0.348104 0.351390 0.354208 0.357382 0.367363 0.371759 0.373454 0.374593 0.390986 0.393745 0.399734 0.406879 0.409895 0.410229 0.413888 0.420662 0.425178 0.429797 0.435997 0.438285 0.446450 0.459475 0.471370 0.477794 0.487192 0.503270 0.504851 0.514007 0.518882 0.532785 0.534028 0.572568 0.584021 0.605660 0.612943 0.619688 0.629697 0.634921 0.636936 0.656974 0.670290 0.693267 0.693704 0.720395 0.736626 0.747412 0.749899 0.774825 0.801025 0.822539 0.873879 0.885529 0.899608 0.905015 0.914220 0.929396 0.933083 0.947263 0.958487 0.964606 0.984798 0.998243 1.012568 1.023973 1.034365 1.050285 1.056663 1.069268 1.094007 1.114726 1.121599 1.126110 1.145804 1.154862 1.174328 1.183957 1.210171 1.214111 1.226778 1.234528 1.293841 1.308628 1.355691 1.362546 1.383788 1.444715 1.456417 1.499835 1.510560 5.879908 5.910576 5.915571 8.807249 22.301702 22.335994 22.501755 22.523179 22.553719 22.556425 22.569323 22.591988 22.619820 22.636904 22.661401 22.670202 22.679226 22.691162 22.706484 22.774738 22.778228 31.540526 217.708005 137.016906 22.049453 15.956704 15.960130 15.957046 15.955085 15.954865 15.954798 15.955580 15.954808 15.957338 15.954390 15.955954 15.955809 15.956326 15.954824 15.954938 15.955892 15.956424 21.398061 20.479157 20.497461 20.497463 1.700497 1.890520 1.482653 2.211974 1.506343 1.800534 1.626931 1.601881 1.598499 1.638066 1.461119 1.554485 1.443109 1.433941 1.558579 1.447262 1.342921 1.075734 1.194135 1.267874 1.252214 1.227338 1.351317 1.312256 1.274686 1.152163 1.173697 1.221533 1.217166 1.397623 1.354245 1.278853 1.089027 1.098905 1.208883 1.027259 1.352554 1.492110 1.389046 1.289410 1.260378 1.444963 1.355443 1.745466 2.372282 1.136531 1.133193 1.207147 1.625650 1.721455 1.364442 1.536926 1.374396 1.419816 2.650626 1.386723 1.358312 1.362372 1.216367 1.206068 1.341084 1.204672 1.241147 1.170677 1.175738 1.228368 1.141752 1.156827 1.207999 1.317934 1.290698 1.270350 1.276095 1.330788 1.270899 1.223265 1.209033 1.111520 1.198334 1.322612 1.345842 1.181966 1.368059 1.061840 1.184018 1.405221 1.252872 1.361277 1.341472 1.226823 1.462998 1.410812 1.338454 1.318554 1.374288 1.388537 1.687065 1.417953 1.565108 1.475089 1.467492 1.714761 1.825750 1.921857 1.765682 1.863616 1.785773 1.872628 1.594130 1.488141 1.686940 1.814480 1.739230 2.144128 2.058971 2.007707 1.840533 1.812233 2.015995 2.014813 1.845966 2.132357 2.068128 2.284115 1.956739 1.762492 1.952443 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22403 0.97452 1.01051 1.08650 0.92840 1.78614 1.79881 1.80265 0.22865 0.22776 0.22782 0.71137 0.87155 0.91671 0.65140 0.89398 0.98302 1.15937 0.83094 0.82527 0.75576 0.90127 1.21228 0.90264 0.07209 0.41705 0.03757 1.17444 0.81407 0.73328 0.56882 0.77929 0.86647 0.91609 0.01450 0.04478 0.15728 1.17427 0.81408 0.72129 0.69985 0.87068 0.89607 0.90940 0.09782 0.18394 0.20064 1.17428 0.81411 0.72609 0.70359 0.87096 0.92525 0.85409 0.09008 0.20465 0.12362 1.17423 0.81433 0.72338 0.69738 0.92368 0.87923 0.90928 0.23008 0.15636 0.22246 1.17442 0.81394 0.75546 0.40467 0.90060 0.78822 0.88305 -0.16456 0.11612 -0.17440 1.17428 0.81430 0.73300 0.69877 0.93926 0.90395 0.83602 0.22081 0.19337 0.12718 1.17441 0.81395 0.75607 0.40463 0.89810 0.88232 0.79777 -0.14984 -0.18431 0.12603 1.17440 0.81403 0.75177 0.55584 0.91875 0.79640 0.89460 0.07714 0.24578 0.20294 1.17439 0.81404 0.75124 0.55232 0.92305 0.79859 0.89091 0.08747 0.22522 0.18305 1.17439 0.81400 0.75230 0.56075 0.92687 0.88495 0.79996 0.13452 0.10195 0.22239 1.17439 0.81405 0.75101 0.56063 0.90417 0.90686 0.80200 0.06985 0.23224 0.23351 1.17442 0.81414 0.75555 0.52016 0.92050 0.78771 0.89404 0.04300 0.20805 0.11277 1.17442 0.81414 0.75524 0.52342 0.91720 0.79051 0.89494 0.00759 0.22392 0.13236 1.17438 0.81408 0.75278 0.52318 0.89680 0.91395 0.80559 -0.05375 0.18431 0.20145 1.17438 0.81409 0.75294 0.51891 0.93275 0.87688 0.80669 0.13344 -0.00299 0.19656 1.17442 0.81418 0.75459 0.53451 0.93571 0.78948 0.87781 0.14113 0.19305 0.02836 1.17452 0.81399 0.75133 0.64661 0.77991 0.88927 0.85901 -0.02867 0.02766 0.19613 0.51861 0.25429 0.51501 0.28228 0.50938 0.26679 0.51465 0.25476 0.51222 0.28777 0.51156 0.26586 0.51219 0.27500 0.50887 0.24422 0.51376 0.26403 0.51218 0.24227 0.51011 0.29794 0.51648 0.25217 0.51621 0.25056 0.51019 0.22076 0.51524 0.24687 0.51623 0.25945 0.51629 0.25984 0.51192 0.23537 0.51202 0.23485 0.51593 0.25599 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 Cl N 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 -0.067656 -0.114232 -0.069016 -0.568037 -0.486711 -0.730419 0.502478 -0.640946 0.480882 -0.431652 -0.400281 -0.372075 -0.448704 -0.230350 -0.233751 -0.212765 -0.203647 -0.243240 -0.109749 0.227103 0.202703 0.223832 0.230589 0.200011 0.222582 0.212802 0.246915 0.222210 0.245543 0.191950 0.231347 0.233237 0.269050 0.237893 0.224324 0.223865 0.252707 0.253129 0.228080 0.00000 1.03801428e+00 7.70609517e-01 7.55792054e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6384 1.9587 0.1921 3.2916 -134.8196 -119.9565 -116.8064 -7.8303 0.9679 -6.3749 -10.9588 3.9044 7.0544 -7.8303 0.9679 -6.3749 315.3256 28.7572 30.5504 29.2124 50.2563 0.6001 59.5273 14.2108 17.6583 -0.1568 -12141.8351 -1155.3181 -689.9696 -671.0958 -77.7017 -271.3442 -42.8861 -108.5033 -39.4274 -2238.7190 -2043.8594 -304.2991 -164.0646 -11.4167 -110.7971 0 -1173.5334165 5.904E-9 2.782E-5 -8.1475956,2.9027952,5.2448004,-5.821671,0.7195903,-4.739612 C01 [X(C17H20Cl1N1)] 1.0380143 0.7706095 0.0755792 @ -0.000041746 -0.000010530 0.000002231 -0.000052019 -0.000083417 0.000047204 0.000058117 0.000065491 -0.000065594 -0.000038072 -0.000066550 -0.000021888 -0.000038956 0.000019077 -0.000079971 -0.000013473 0.000005062 0.000019436 -0.000026421 0.000004890 -0.000030667 -0.000016738 0.000002302 0.000059718 0.000104027 0.000029441 0.000014379 0.000033126 -0.000004822 0.000033125 0.000038067 -0.000007013 -0.000007556 -0.000054358 0.000006574 -0.000007046 -0.000059697 -0.000044278 0.000007367 -0.000017078 -0.000000849 -0.000000826 -0.000014469 -0.000000995 0.000005805 0.000010239 0.000034761 -0.000008081 0.000061178 0.000041421 -0.000002446 -0.000009763 -0.000007821 -0.000002283 0.000052435 -0.000004653 0.000020572 -0.000016341 0.000000993 -0.000004644 0.000033605 0.000009624 0.000005975 0.000013501 0.000020760 0.000037713 -0.000002813 -0.000008853 0.000025448 -0.000013962 0.000008923 0.000013454 0.000002183 -0.000002402 -0.000009815 -0.000000979 -0.000009167 0.000007582 0.000014400 -0.000012759 -0.000002599 0.000015808 0.000012249 -0.000027524 0.000011895 0.000013518 -0.000017232 0.000000262 0.000018695 -0.000008503 -0.000004616 -0.000007194 -0.000012386 -0.000006943 -0.000003979 0.000005139 -0.000002827 -0.000019793 0.000007576 -0.000008567 0.000006717 -0.000010397 -0.000005609 -0.000008368 -0.000000040 -0.000006272 -0.000000801 -0.000000391 0.000007976 -0.000002488 0.000012247 -0.000003235 0.000009516 -0.000004064 -0.000001863 -0.000003281 -0.000001018 253.64159999999987 AuxInfo=1/0/N:6,8,18,14,15,10,11,12,13,16,17,4,5,3,7,9,19,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:39ClNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5;s7;s7;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000201379 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H20ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.64159999999987 0 1 AuxInfo=1/0/N:6,8,18,14,15,10,11,12,13,16,17,4,5,3,7,9,19,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:39ClNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5;s7;s7;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10922.inp" -scrdir="/scratch/" chk=000201379-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 000201379 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 35 14 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 34.9688527 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 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 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000047 0.097819 0.027636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.399813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.4179346542 238 548 238 73 73 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 39 39 39 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 0 253.64159999999987 AuxInfo=1/0/N:6,8,18,14,15,10,11,12,13,16,17,4,5,3,7,9,19,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:39ClNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5;s7;s7;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.913032 0.000000 8.306351 1.495954 0.000000 8.489280 2.511785 1.560726 0.000000 6.175752 1.479165 2.515250 3.117640 0.000000 9.220672 2.564633 1.552980 2.576694 3.077306 0.000000 9.959181 3.857398 2.571083 1.522190 4.587814 3.153173 0.000000 7.058427 1.478145 2.488062 3.821275 2.455887 3.199157 4.974542 0.000000 4.647766 2.508814 3.833372 4.259252 1.528995 4.585215 5.779630 3.090200 0.000000 10.901977 4.891927 3.555364 2.565445 5.361304 3.587932 1.418474 6.042463 6.644595 0.000000 10.570494 4.495627 3.280749 2.552740 5.515569 4.044776 1.420322 5.367068 6.595403 2.436496 0.000000 4.111153 2.939996 4.255026 4.464293 2.561573 5.360916 5.932441 3.472112 1.417167 6.974922 6.524946 0.000000 4.110413 3.757975 5.044493 5.515844 2.557381 5.521331 7.026617 4.100351 1.416172 7.758904 7.932878 2.437898 0.000000 12.260198 6.167893 4.761437 3.866841 6.742048 4.698232 2.465490 7.212556 8.033370 1.414069 2.819590 8.309516 9.165964 0.000000 11.963943 5.856208 4.558125 3.856997 6.864168 5.055543 2.465431 6.653986 7.991025 2.819389 1.412334 7.932933 9.312491 2.443009 0.000000 2.798799 4.326808 5.662725 5.810944 3.864588 6.758017 7.253801 4.664881 2.463109 8.294425 7.792066 1.412207 2.826386 9.620126 9.187707 0.000000 2.796962 4.927389 6.285330 6.661392 3.864107 6.889539 8.182018 5.158003 2.465162 8.970321 9.015828 2.829117 1.414069 10.376188 10.414026 2.460822 0.000000 12.751647 6.580012 5.176342 4.376473 7.397815 5.335473 2.854435 7.481642 8.630744 2.450402 2.450284 8.734466 9.868774 1.413622 1.414962 10.023559 11.035837 0.000000 1.828370 5.129558 6.517706 6.760141 4.347516 7.395330 8.255529 5.368992 2.819396 9.182107 8.929687 2.426657 2.425347 10.555280 10.334205 1.408651 1.407291 11.080962 0.000000 8.838681 2.081114 1.108802 2.156090 3.411710 2.168871 2.700832 2.559194 4.569366 3.851300 2.904424 4.774070 5.833310 4.838366 4.121321 6.134198 7.000444 4.953013 7.102871 0.000000 8.292049 2.876274 2.197825 1.107364 2.928114 2.782397 2.159967 4.303444 4.066715 2.659928 3.440326 4.469505 5.163183 4.064818 4.613441 5.771781 6.329589 4.867070 6.562019 3.078521 0.000000 7.882845 2.580610 2.156042 1.106609 3.245393 3.498433 2.171772 3.867821 4.036566 3.371562 2.766667 3.893323 5.384220 4.565537 4.136282 5.150263 6.363772 4.875796 6.241023 2.516843 1.784544 0.000000 6.577021 2.102640 2.593208 2.650597 1.106874 3.095660 4.089387 3.387822 2.151142 4.692747 5.193989 3.017663 3.077870 6.104256 6.497047 4.282480 4.326484 6.887696 4.785930 3.634037 2.120852 2.869496 0.000000 6.626084 2.169513 2.984113 3.824743 1.119049 2.990087 5.173719 2.702975 2.162900 5.772579 6.168199 3.443243 2.643150 7.124828 7.448380 4.614126 4.049394 7.869474 4.828905 3.882292 3.550758 4.177545 1.780491 0.000000 9.354170 2.821886 2.209518 3.543642 3.383562 1.105258 4.133076 2.919827 4.799117 4.612462 4.833746 5.643966 5.613659 5.618052 5.800535 6.995424 6.973868 6.148189 7.548855 2.529567 3.815862 4.342224 3.709346 3.050119 0.000000 8.977820 2.888631 2.206901 2.851045 2.838114 1.106200 3.579741 3.709497 4.351873 3.753302 4.717447 5.318360 5.104848 4.960294 5.725427 6.672787 6.504192 5.831890 7.154620 3.100199 2.605721 3.793463 2.637007 2.568078 1.791395 0.000000 10.240133 3.504108 2.197052 2.812248 4.106497 1.104150 2.810865 4.132487 5.614216 2.972938 3.625629 6.306704 6.583850 3.868077 4.390105 7.716068 7.948445 4.496453 8.417516 2.500241 3.093122 3.838940 3.968687 4.065111 1.786431 1.785779 0.000000 7.757177 2.122069 2.679463 3.984906 3.406420 3.520940 4.899491 1.104509 4.031180 6.073421 4.998349 4.137347 5.125921 7.106058 6.208445 5.283206 6.099517 7.168462 6.143534 2.268397 4.702849 3.961870 4.210831 3.745034 3.224880 4.277503 4.246919 0.000000 6.146299 2.119824 3.427782 4.578198 2.682996 4.212896 5.844691 1.104166 2.724562 6.952823 6.222938 2.937791 3.591640 8.166577 7.551692 3.914602 4.435550 8.433240 4.547914 3.545563 4.973398 4.427813 3.724770 2.978351 3.939657 4.577190 5.191380 1.786367 0.000000 7.631538 2.183529 2.887871 4.372535 2.805774 3.026241 5.433737 1.117914 3.603222 6.327857 5.922046 4.292932 4.341651 7.467723 7.124856 5.446779 5.489990 7.822978 5.940008 3.033215 4.740543 4.651540 3.743152 2.585998 2.406547 3.476701 3.975580 1.799770 1.793234 0.000000 10.666668 4.924707 3.717185 2.770407 5.093828 3.504747 2.176883 6.153441 6.390724 1.097291 3.432158 6.888184 7.365291 2.177439 3.916663 8.190253 8.599345 3.442139 8.940334 4.282697 2.421249 3.667961 4.301574 5.390984 4.563109 3.339952 3.019209 6.373105 7.024511 6.344477 0.000000 10.053051 4.200758 3.239923 2.749587 5.380702 4.305514 2.179297 4.916963 6.299609 3.432451 1.097674 6.050962 7.688850 3.917193 2.175863 7.256794 8.683485 3.442327 8.471488 2.641007 3.786721 2.613002 5.228399 6.124477 4.960292 5.073686 4.102737 4.410651 5.678622 5.608248 4.340768 0.000000 4.982816 2.600461 3.737208 3.831031 2.741653 5.056891 5.205225 3.247465 2.163455 6.364749 5.637252 1.095362 3.423044 7.632742 7.034304 2.184207 3.924242 7.926830 3.427685 4.095226 4.052950 3.099010 3.099623 3.774464 5.421675 5.191904 5.897273 3.667742 2.916329 4.238717 6.431774 5.079310 0.000000 4.966966 4.085318 5.221119 5.791184 2.762021 5.383104 7.249463 4.383759 2.180204 7.831261 8.260433 3.435055 1.096988 9.230153 9.596393 3.923329 2.170046 10.034629 3.417485 6.083715 5.337588 5.860918 3.225126 2.402631 5.396107 4.824973 6.439829 5.474409 4.032813 4.355455 7.329990 8.127188 4.330376 0.000000 13.017953 7.016164 5.618451 4.742384 7.451859 5.344768 3.454398 8.081283 8.770731 2.178286 3.915645 9.140670 9.818763 1.096076 3.438140 10.445889 11.049900 2.179267 11.309597 5.788977 4.752834 5.497623 6.744323 7.741985 6.247223 5.456755 4.466838 8.043002 9.045197 8.250927 2.503678 5.013235 8.531013 9.797261 0.000000 12.518794 6.525345 5.311663 4.728975 7.649028 5.898239 3.454906 7.180278 8.702868 3.915469 2.177079 8.525659 10.062344 3.437617 1.096109 9.729559 11.114193 2.179971 10.941294 4.701172 5.573775 4.856347 7.369361 8.267632 6.539410 6.659099 5.257577 6.592117 8.040612 7.694858 5.012737 2.502149 7.561512 10.405877 4.346113 0.000000 2.925043 4.986165 6.246747 6.282639 4.746344 7.479851 7.636628 5.293500 3.457452 8.751502 8.019809 2.186430 3.920402 10.017210 9.381362 1.094058 3.448007 10.303971 2.176957 6.589679 6.347807 5.474795 5.111734 5.582426 7.750320 7.487719 8.380241 5.736141 4.537017 6.180316 8.746494 7.389548 2.533125 5.017314 10.887847 9.829264 0.000000 2.924417 5.886839 7.220314 7.628027 4.744071 7.686752 9.143320 6.045225 3.458878 9.857821 10.030789 3.922906 2.188224 11.270317 11.420689 3.448749 1.093826 11.991296 2.176699 7.967775 7.225242 7.391632 5.175805 4.743830 7.713437 7.219148 8.753386 7.019777 5.314076 6.244582 9.413529 9.733540 5.018027 2.509722 11.893337 12.147038 4.345949 0.000000 13.830016 7.651175 6.235275 5.472258 8.484729 6.318249 3.950227 8.503159 9.725857 3.444743 3.444183 9.817988 10.961681 2.181989 2.182975 11.097938 12.131449 1.095794 12.168995 5.957070 5.942950 5.950957 7.972627 8.931134 7.078141 6.818248 5.411890 8.138745 9.468194 8.814961 4.348231 4.347753 8.993287 11.113475 2.514160 2.514360 11.351667 13.085379 0.000000 C17H20ClN 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 0 253.64159999999987 AuxInfo=1/0/N:6,8,18,14,15,10,11,12,13,16,17,4,5,3,7,9,19,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:39ClNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5;s7;s7;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9158115 0.1060792 0.1025531 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= 12561 NPrTT= 62586 LenC2= 10610 LenP2D= 33719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1173.20640642685 -1173.30610697363 -0.099700546780 -1173.50756452545 -0.201457551820 -1173.50329032629 0.004274199154 -1173.53118965596 -0.027899329664 -1173.53331942441 -0.002129768453 -1173.53336978422 -0.000050359813 -1173.53338203393 -0.000012249708 -1173.53341589202 -0.000033858088 -1173.53341924958 -0.000003357562 -1173.53341759337 0.000001656212 -1173.53342001814 -0.000002424772 -1173.53342005023 -0.000000032085 -1173.53342005052 -0.000000000292 -1173.53342005053 -0.000000000014 -1173.53342005056 -0.000000000028 -1173.53342005 16 1.168378416258e+03 -5.539770036450e+03 1.802440265487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.32D+02 9.59D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.79D+01 1.44D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 5.82D-01 1.17D-01. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.53D-04 3.39D-03. 66 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.70D-08 2.98D-05. 5 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 8.79D-12 2.93D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.52D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.662 4.753 152.086 2.268 -26.891 150.845 452.085 10.587 274.601 7.558 -83.854 293.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3913.900S Sat Nov 4 00:37:02 2017 -100.69779 -13.99272 -9.96401 -9.93367 -9.92908 -9.91955 -9.91904 -9.91768 -9.91567 -9.91519 -9.91099 -9.90967 -9.90715 -9.90702 -9.90590 -9.90457 -9.90437 -9.89848 -9.88364 -9.17682 -7.00250 -6.98889 -6.98858 -0.84285 -0.80501 -0.77791 -0.75914 -0.71792 -0.68837 -0.68605 -0.67382 -0.66754 -0.62921 -0.61576 -0.58352 -0.56121 -0.54649 -0.53553 -0.52440 -0.50041 -0.46365 -0.45635 -0.43360 -0.43073 -0.41803 -0.41194 -0.40684 -0.40079 -0.39522 -0.38348 -0.37515 -0.37128 -0.36901 -0.36215 -0.35327 -0.35014 -0.34414 -0.32946 -0.32572 -0.32419 -0.31396 -0.31093 -0.30434 -0.29804 -0.29401 -0.28967 -0.27839 -0.26421 -0.23589 -0.22622 -0.21848 -0.21385 -0.16646 -0.04805 -0.04338 -0.03932 -0.03697 -0.01058 0.07437 0.08202 0.08294 0.09024 0.09237 0.10168 0.10364 0.10571 0.11338 0.11807 0.12943 0.12983 0.13729 0.13906 0.14363 0.14479 0.15152 0.15354 0.15969 0.16837 0.17292 0.17967 0.18168 0.18390 0.19369 0.19969 0.20409 0.20919 0.21929 0.22622 0.23175 0.23639 0.25359 0.26128 0.26677 0.27300 0.27774 0.28510 0.28901 0.29176 0.29765 0.30114 0.30522 0.32401 0.32681 0.33187 0.34148 0.34519 0.34809 0.35139 0.35420 0.35737 0.36736 0.37174 0.37345 0.37458 0.39097 0.39373 0.39973 0.40688 0.40987 0.41019 0.41390 0.42066 0.42519 0.42978 0.43599 0.43829 0.44644 0.45947 0.47136 0.47778 0.48720 0.50326 0.50485 0.51401 0.51886 0.53277 0.53401 0.57256 0.58401 0.60565 0.61294 0.61968 0.62968 0.63490 0.63693 0.65698 0.67028 0.69326 0.69367 0.72038 0.73662 0.74741 0.74990 0.77482 0.80102 0.82254 0.87387 0.88553 0.89962 0.90501 0.91421 0.92939 0.93308 0.94726 0.95849 0.96460 0.98479 0.99824 1.01255 1.02397 1.03434 1.05027 1.05665 1.06926 1.09399 1.11472 1.12160 1.12611 1.14581 1.15486 1.17433 1.18394 1.21018 1.21411 1.22679 1.23453 1.29385 1.30862 1.35568 1.36253 1.38379 1.44471 1.45641 1.49983 1.51055 5.87987 5.91053 5.91556 8.80723 22.30170 22.33599 22.50175 22.52318 22.55372 22.55642 22.56932 22.59199 22.61982 22.63690 22.66139 22.67020 22.67922 22.69116 22.70648 22.77473 22.77822 31.54052 217.70800 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 Cl N 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 -0.067670 -0.114239 -0.069233 -0.567983 -0.486833 -0.730379 0.502454 -0.640660 0.480929 -0.431592 -0.400258 -0.372106 -0.448751 -0.230334 -0.233764 -0.212734 -0.203711 -0.243256 -0.109705 0.227142 0.202669 0.223836 0.230638 0.200031 0.222579 0.212807 0.246913 0.222141 0.245497 0.191881 0.231350 0.233226 0.269083 0.237902 0.224314 0.223866 0.252699 0.253162 0.228090 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 Cl N C C C C C C C C C C C C C C C C C -0.067670 -0.114239 0.157909 -0.141478 -0.056165 -0.048079 0.502454 0.018859 0.480929 -0.200242 -0.167032 -0.103023 -0.210849 -0.006020 -0.009898 0.039965 0.049451 -0.015166 -0.109705 0.00000 1.08302116e+00 7.10010366e-01 7.09220497e-03 2.87662300e+02 4.75345442e+00 1.52086234e+02 2.26765539e+00 -2.68905326e+01 1.50845423e+02 -3.6867 -2.4032 -0.0019 0.0002 0.0006 4.5109 18.6347 22.3009 30.7755 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1610 22.0752 30.6245 48.2339 66.0158 80.2783 102.7756 128.0800 165.3268 215.0936 220.8156 229.8483 240.4040 260.3805 289.5850 305.7395 350.6368 362.1819 377.4829 403.2313 410.5145 412.3173 453.2230 489.2804 507.0017 532.7602 593.1027 618.0372 624.7573 658.2677 703.0850 704.8005 749.1775 780.9426 801.9820 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