Gaussian 09 GINC-KIMIK2071 CBGUSER 000256032 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:12,7,5,20,17,18,19,15,16,13,14,10,11,3,4,9,8,6,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.3,18.3,20.1/rA:41N1CCCCC3CC3C2C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s1s2;s6;s6;s7;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s3;s3;s4;s4;s5;s5;s7;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-920.inp" -scrdir="/scratch/" chk=000256032.chk nprocshared=4 mem=3GB #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 000256032 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 9 3 4 6 9 5 21 22 8 23 24 7 25 26 10 11 12 27 28 13 14 15 29 16 30 31 32 33 18 34 19 35 17 36 17 37 38 20 39 20 40 41 1.1546 1.5508 1.5604 1.5272 1.4803 1.533 1.1081 1.1103 1.5034 1.1108 1.1117 1.5352 1.1082 1.1083 1.4037 1.4032 1.5268 1.1078 1.1076 1.4039 1.4035 1.3976 1.0901 1.3973 1.0913 1.0957 1.0961 1.0965 1.3974 1.0881 1.3971 1.0899 1.3979 1.0893 1.3979 1.089 1.0882 1.3984 1.0889 1.3985 1.089 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 6 2 2 2 5 5 21 2 2 2 8 8 23 3 3 3 7 7 25 2 2 10 5 5 5 12 12 27 4 4 13 6 6 15 6 6 16 7 7 7 31 31 32 8 8 18 8 8 19 10 10 17 11 11 17 15 15 16 13 13 20 14 14 20 18 18 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 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 4 6 9 6 9 9 5 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 11 11 12 27 28 27 28 28 13 14 14 15 29 29 16 30 30 31 32 33 32 33 33 18 34 34 19 35 35 17 36 36 17 37 37 16 38 38 20 39 39 20 40 40 19 41 41 110.5661 113.1865 107.1885 109.2689 106.3879 110.0061 113.327 109.1778 108.9303 109.7445 109.9597 105.3922 113.7847 109.1951 108.8344 109.9512 109.7725 104.9198 111.1878 110.304 110.2825 109.644 109.8435 105.4212 120.4822 120.417 119.0664 111.5038 109.9405 109.9946 109.6524 109.6814 105.9144 120.1645 120.3334 119.4914 120.3591 120.7273 118.9134 120.4469 120.0915 119.4602 111.2187 111.6735 111.6246 107.4366 107.3769 107.2737 120.1299 120.1592 119.7105 120.138 119.9647 119.8959 120.2877 119.6994 120.0129 120.2276 119.7452 120.0272 119.6058 120.1853 120.2089 120.2366 119.8172 119.946 120.246 119.7829 119.971 119.7578 120.1182 120.1237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 1 1 9 9 2 2 12 12 -1 -2 179.695 estimate D2E/DX2|estimate D2E/DX2 181.1652 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 D103 D104 D105 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 4 4 9 9 2 2 2 21 21 21 22 22 22 2 2 23 23 24 24 3 3 3 25 25 25 26 26 26 2 2 11 11 2 2 10 10 5 5 5 27 27 27 28 28 28 4 4 14 14 4 4 13 13 6 6 29 29 6 6 30 30 8 8 34 34 8 8 35 35 10 10 36 36 11 11 37 37 13 13 39 39 14 14 40 40 2 2 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 5 21 22 5 21 22 5 21 22 8 23 24 8 23 24 8 23 24 10 11 10 11 10 11 7 25 26 7 25 26 7 25 26 13 14 13 14 13 14 12 27 28 12 27 28 12 27 28 15 29 15 29 16 30 16 30 31 32 33 31 32 33 31 32 33 18 34 18 34 19 35 19 35 17 36 17 36 17 37 17 37 20 39 20 39 20 40 20 40 16 38 16 38 15 38 15 38 19 41 19 41 18 41 18 41 175.4708 52.8215 -61.7844 -61.5631 175.7876 61.1818 59.9084 -62.7409 -177.3467 55.7429 -67.5061 178.4901 -69.4722 167.2788 53.275 171.8047 48.5556 -65.4482 149.6131 -32.5406 -86.7058 91.1405 29.7404 -152.4134 175.395 -62.7445 53.2961 -62.2701 59.5904 175.631 53.2215 175.0821 -68.8774 -96.1245 85.0746 26.7113 -152.0896 141.6444 -37.1566 179.533 57.6988 -58.5586 57.2894 -64.5448 179.1978 -58.1137 -179.9479 63.7946 178.7929 -1.3861 0.9178 -179.2612 -178.7377 0.8291 -0.8611 178.7056 -179.99 59.9973 -60.0863 -57.9893 -178.002 61.9144 57.9209 -62.0919 177.8246 -179.0125 0.7538 -0.2015 179.5648 179.0307 -1.4016 0.2217 179.7895 -0.3897 179.5512 179.7861 -0.273 0.275 -179.7562 -179.2944 0.6743 0.0628 179.9089 -179.7045 0.1415 -0.1034 179.9922 -179.6714 0.4241 -0.2072 179.8278 179.8521 -0.113 0.2645 -179.7705 -179.7042 0.2608 0.057 179.8919 -179.7889 0.0461 -0.0367 -179.8716 179.8676 0.0326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 12070 LenP2D= 39047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.55D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00266 0.00297 0.00331 0.00415 0.00611 0.00855 0.01495 0.01658 0.02010 0.02057 0.02076 0.02083 0.02100 0.02104 0.02108 0.02111 0.02115 0.02116 0.02117 0.02118 0.02119 0.02122 0.02154 0.02190 0.03469 0.03514 0.03590 0.04057 0.04627 0.04788 0.04820 0.05164 0.05492 0.05568 0.06150 0.06506 0.06850 0.07619 0.08241 0.08343 0.08411 0.08852 0.09221 0.12095 0.12209 0.12571 0.13143 0.15735 0.15991 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16011 0.16033 0.16076 0.19969 0.20716 0.21647 0.21967 0.21995 0.21998 0.22002 0.22084 0.22591 0.22805 0.23677 0.23719 0.24633 0.27003 0.28662 0.28961 0.29149 0.29464 0.29795 0.31142 0.32294 0.32515 0.32643 0.32784 0.32820 0.32840 0.32879 0.32884 0.33264 0.34083 0.34133 0.34196 0.34694 0.34821 0.34875 0.34904 0.34927 0.34934 0.34983 0.35022 0.35046 0.35147 0.35434 0.41602 0.41677 0.41739 0.41810 0.45191 0.45305 0.45538 0.45790 0.45928 0.46002 0.46060 0.51804 1.20164 RFO step: Lambda=-4.61306913D-07. 1 2 3 0.00243763 0.00000268 0.00000000 0.00000204 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D103 D104 D105 2.25509 2.95978 3.02570 2.92434 2.80637 2.91687 2.09470 2.08941 2.87203 2.09099 2.08873 2.92184 2.09458 2.09283 2.68084 2.67985 2.91730 2.09641 2.09696 2.68389 2.68280 2.66908 2.07196 2.66923 2.06818 2.08895 2.09053 2.09026 2.67030 2.07330 2.66991 2.07153 2.67125 2.07054 2.67079 2.07065 2.07051 2.67273 2.07096 2.67262 2.07078 2.07078 1.92374 1.98274 1.87624 1.92105 1.83609 1.91774 2.00885 1.87877 1.89217 1.90588 1.91910 1.85234 2.01693 1.86240 1.86640 1.91833 1.92142 1.87206 1.95619 1.91431 1.91762 1.90563 1.90861 1.85888 2.10505 2.10965 2.06692 1.96622 1.90724 1.90852 1.91124 1.91167 1.85565 2.10830 2.10930 2.06514 2.11069 2.08907 2.08333 2.10739 2.09965 2.07611 1.94594 1.93681 1.93643 1.88210 1.88204 1.87781 2.11150 2.08432 2.08725 2.11014 2.08301 2.09004 2.09776 2.08842 2.09698 2.10131 2.08585 2.09603 2.08229 2.10039 2.10050 2.09595 2.09195 2.09524 2.09775 2.09023 2.09519 2.08582 2.09839 2.09893 3.15223 3.18504 3.06524 0.93577 -1.06098 -1.05274 3.10097 1.10422 1.07295 -1.05653 -3.05328 1.04367 -1.09489 -3.09392 -1.15676 2.98787 0.98884 3.06137 0.92281 -1.07622 2.56268 -0.64000 -1.55385 1.52666 0.46024 -2.74243 -3.13079 -1.01110 1.02661 -1.01600 1.10369 3.14140 1.00978 3.12946 -1.11601 -1.60990 1.56392 0.49865 -2.61072 2.55707 -0.55230 -3.13506 1.01954 -1.00503 1.02346 -1.10512 -3.12969 -1.00413 -3.13271 1.12591 3.08410 -0.07219 0.00212 3.12902 -3.08655 0.04686 -0.00473 3.12868 -3.13758 1.04719 -1.03950 -1.01126 -3.10968 1.08682 1.01735 -1.08107 3.11543 -3.12208 0.00349 -0.01191 3.11366 3.12073 -0.01913 0.01057 -3.12929 0.00104 3.13544 -3.12591 0.00849 0.00423 -3.14049 -3.12929 0.00917 0.00479 3.13620 -3.12075 0.01066 -0.00212 -3.13793 3.13773 0.00192 -0.00162 3.13624 -3.13598 0.00187 -0.00099 -3.13885 -3.13944 0.00589 0.00392 3.13495 -3.12748 0.00356 -0.00524 -3.13627 3.13055 -0.00048 0.00020 -0.00001 -0.00017 -0.00002 -0.00002 -0.00006 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00007 -0.00005 -0.00001 0.00000 0.00000 -0.00005 -0.00010 -0.00002 -0.00002 -0.00010 0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 -0.00007 -0.00001 -0.00009 -0.00001 -0.00003 -0.00001 -0.00001 -0.00007 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 -0.00012 0.00004 0.00013 -0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00009 -0.00002 0.00001 -0.00006 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00012 -0.00013 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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0.00060 0.00000 0.00010 -0.00012 0.00001 -0.00017 0.00021 0.00001 0.00007 0.00032 0.00007 0.00035 -0.00053 -0.00003 -0.00019 0.00008 -0.00011 -0.00009 -0.00001 0.00007 0.00006 0.00041 -0.00039 0.00002 -0.00005 0.00006 0.00003 0.00002 -0.00002 -0.00005 -0.00020 0.00014 0.00004 -0.00001 0.00012 -0.00010 -0.00003 -0.00009 0.00012 0.00002 0.00003 0.00003 0.00000 -0.00006 -0.00002 0.00002 -0.00002 0.00000 -0.00006 0.00005 0.00001 0.00001 -0.00006 0.00005 0.00004 -0.00005 0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00003 0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00032 -0.00036 -0.00100 -0.00119 -0.00119 -0.00069 -0.00089 -0.00089 -0.00097 -0.00117 -0.00117 -0.00127 -0.00085 -0.00083 -0.00087 -0.00045 -0.00043 -0.00129 -0.00088 -0.00086 -0.00066 -0.00006 -0.00071 -0.00011 -0.00030 0.00030 -0.00185 -0.00187 -0.00192 -0.00176 -0.00179 -0.00184 -0.00155 -0.00158 -0.00163 0.00158 0.00208 0.00149 0.00199 0.00092 0.00142 -0.00056 -0.00060 -0.00060 -0.00047 -0.00052 -0.00052 -0.00058 -0.00062 -0.00062 0.00034 0.00048 -0.00023 -0.00009 -0.00043 0.00000 0.00017 0.00060 0.00071 0.00068 0.00067 0.00077 0.00075 0.00073 0.00072 0.00069 0.00068 0.00036 0.00029 -0.00013 -0.00019 -0.00034 -0.00044 0.00015 0.00005 0.00008 0.00001 -0.00006 -0.00013 0.00005 -0.00013 -0.00038 -0.00056 0.00008 -0.00016 0.00015 -0.00010 -0.00013 -0.00022 -0.00003 -0.00012 0.00014 -0.00009 0.00021 -0.00002 -0.00021 0.00002 -0.00002 0.00020 -0.00006 0.00001 0.00019 0.00026 0.00008 0.00001 0.00017 0.00010 2.25523 2.95981 3.02487 2.92436 2.80638 2.91673 2.09477 2.08948 2.87208 2.09103 2.08882 2.92174 2.09461 2.09285 2.68072 2.67989 2.91723 2.09643 2.09698 2.68385 2.68269 2.66914 2.07194 2.66909 2.06823 2.08898 2.09055 2.09029 2.67026 2.07331 2.66987 2.07154 2.67112 2.07054 2.67084 2.07065 2.07051 2.67268 2.07096 2.67260 2.07078 2.07078 1.92370 1.98211 1.87623 1.92166 1.83609 1.91784 2.00874 1.87878 1.89200 1.90609 1.91911 1.85241 2.01726 1.86247 1.86675 1.91781 1.92139 1.87187 1.95627 1.91420 1.91753 1.90563 1.90868 1.85894 2.10545 2.10926 2.06693 1.96617 1.90731 1.90855 1.91126 1.91165 1.85561 2.10811 2.10945 2.06519 2.11068 2.08919 2.08323 2.10737 2.09956 2.07623 1.94596 1.93684 1.93647 1.88209 1.88198 1.87779 2.11152 2.08430 2.08725 2.11008 2.08306 2.09005 2.09777 2.08836 2.09702 2.10134 2.08580 2.09604 2.08227 2.10043 2.10048 2.09590 2.09198 2.09526 2.09779 2.09017 2.09521 2.08582 2.09838 2.09893 3.15255 3.18469 3.06425 0.93457 -1.06218 -1.05343 3.10008 1.10333 1.07197 -1.05770 -3.05445 1.04240 -1.09574 -3.09475 -1.15762 2.98742 0.98841 3.06007 0.92193 -1.07708 2.56202 -0.64006 -1.55455 1.52656 0.45994 -2.74213 -3.13263 -1.01298 1.02469 -1.01776 1.10190 3.13956 1.00823 3.12788 -1.11764 -1.60831 1.56599 0.50015 -2.60873 2.55799 -0.55088 -3.13563 1.01894 -1.00563 1.02299 -1.10564 -3.13020 -1.00470 -3.13332 1.12529 3.08443 -0.07170 0.00188 3.12893 -3.08698 0.04686 -0.00457 3.12928 -3.13687 1.04787 -1.03883 -1.01049 -3.10893 1.08756 1.01807 -1.08038 3.11611 -3.12173 0.00378 -0.01204 3.11347 3.12039 -0.01957 0.01072 -3.12924 0.00112 3.13546 -3.12598 0.00836 0.00428 -3.14062 -3.12967 0.00861 0.00487 3.13604 -3.12061 0.01056 -0.00225 -3.13815 3.13770 0.00181 -0.00148 3.13616 -3.13577 0.00186 -0.00120 -3.13883 -3.13946 0.00609 0.00386 3.13496 -3.12729 0.00381 -0.00515 -3.13625 3.13072 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000034 0.009295 0.002438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.036795e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 9 3 4 6 9 5 21 22 8 23 24 7 25 26 10 11 12 27 28 13 14 15 29 16 30 31 32 33 18 34 19 35 17 36 17 37 38 20 39 20 40 41 1.1933 1.5662 1.6011 1.5475 1.4851 1.5435 1.1085 1.1057 1.5198 1.1065 1.1053 1.5462 1.1084 1.1075 1.4186 1.4181 1.5438 1.1094 1.1097 1.4203 1.4197 1.4124 1.0964 1.4125 1.0944 1.1054 1.1063 1.1061 1.4131 1.0971 1.4129 1.0962 1.4136 1.0957 1.4133 1.0957 1.0957 1.4143 1.0959 1.4143 1.0958 1.0958 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 6 2 2 2 5 5 21 2 2 2 8 8 23 3 3 3 7 7 25 2 2 10 5 5 5 12 12 27 4 4 13 6 6 15 6 6 16 7 7 7 31 31 32 8 8 18 8 8 19 10 10 17 11 11 17 15 15 16 13 13 20 14 14 20 18 18 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 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 4 6 9 6 9 9 5 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 11 11 12 27 28 27 28 28 13 14 14 15 29 29 16 30 30 31 32 33 32 33 33 18 34 34 19 35 35 17 36 36 17 37 37 16 38 38 20 39 39 20 40 40 19 41 41 110.2223 113.6024 107.5007 110.0683 105.2002 109.8785 115.0988 107.6456 108.4131 109.199 109.9565 106.1315 115.5619 106.7078 106.9368 109.9124 110.0892 107.2614 112.0815 109.6817 109.8718 109.1847 109.3555 106.5061 120.6103 120.8743 118.4256 112.6562 109.2771 109.35 109.506 109.5308 106.3212 120.7968 120.8542 118.3241 120.9336 119.6951 119.366 120.7448 120.301 118.9525 111.4943 110.9711 110.9495 107.8362 107.8328 107.5908 120.9803 119.4226 119.5908 120.9018 119.3479 119.7502 120.193 119.6577 120.1481 120.3959 119.5102 120.0937 119.3066 120.3434 120.3497 120.0891 119.8596 120.0487 120.1923 119.7611 120.0457 119.5086 120.2288 120.2598 -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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 1 9 2 12 -1 180.6094 -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 D102 D103 D104 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 4 4 9 9 2 2 2 21 21 21 22 22 22 2 2 23 23 24 24 3 3 3 25 25 25 26 26 26 2 2 11 11 2 2 10 10 5 5 5 27 27 27 28 28 28 4 4 14 14 4 4 13 13 6 6 29 29 6 6 30 30 8 8 34 34 8 8 35 35 10 10 36 36 11 11 37 37 13 13 39 39 14 14 40 2 2 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 5 21 22 5 21 22 5 21 22 8 23 24 8 23 24 8 23 24 10 11 10 11 10 11 7 25 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-0.0926 179.6935 -179.6787 0.1074 -0.0569 -179.8429 -179.8765 0.3375 0.2245 179.6194 -179.1911 0.2038 -0.3002 -179.6949 179.3674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 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-83.3243 38.8722 39.2737 70.0836 44.8223 -1052.6698 -976.3594 -645.7431 -20.2664 -36.0231 -26.9707 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 0 242.20999999999987 AuxInfo=1/0/N:12,7,5,20,17,18,19,15,16,13,14,10,11,3,4,9,8,6,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.3,18.3,20.1/rA:41N1CCCCC3CC3C2C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s1s2;s6;s6;s7;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s3;s3;s4;s4;s5;s5;s7;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677801 0.000000 3.480339 1.566247 0.000000 3.443988 1.601131 2.598160 0.000000 3.781019 2.624236 1.543540 4.012059 0.000000 3.538535 1.547496 2.605524 2.580464 3.173407 0.000000 5.088447 3.988484 2.562713 5.155552 1.546169 4.599735 0.000000 4.921856 2.640724 3.137349 1.519813 4.612046 3.187714 5.507894 0.000000 1.193341 1.485067 2.461194 2.452738 3.030670 2.482543 4.433608 3.854027 0.000000 3.557494 2.577400 3.857021 3.411532 4.217954 1.418637 5.724900 4.212977 2.843475 0.000000 4.878872 2.580322 3.026948 3.400033 3.457654 1.418114 4.604534 3.390772 3.780706 2.436980 0.000000 5.899523 5.195279 3.943987 6.524847 2.571529 5.576104 1.543770 6.954716 5.429362 6.510653 5.532310 0.000000 5.724019 3.513311 3.400408 2.556806 4.869043 4.290878 5.388965 1.420254 4.694321 5.473557 4.300017 6.909973 0.000000 5.817260 3.490532 4.183873 2.557035 5.506106 3.417827 6.466469 1.419675 4.740200 4.218310 3.304854 7.824948 2.438421 0.000000 4.887038 3.881227 5.019736 4.625984 5.222259 2.463218 6.652723 5.156621 4.242032 1.412418 2.819955 7.282627 6.437243 4.813219 0.000000 5.918231 3.881752 4.411530 4.617373 4.626493 2.460531 5.713469 4.509542 4.918872 2.815706 1.412498 6.418905 5.473627 4.036792 2.439553 0.000000 5.929960 4.398850 5.250524 5.130737 5.398941 2.852564 6.653444 5.287660 5.112300 2.449747 2.452096 7.246421 6.443933 4.740731 1.413563 1.413319 0.000000 7.107069 4.766723 4.554721 3.859355 5.906750 5.290690 6.239455 2.465753 6.042984 6.478023 4.979314 7.719832 1.413060 2.821490 7.254400 5.953647 7.031703 0.000000 7.182147 4.749632 5.167223 3.858587 6.443412 4.609410 7.192983 2.464117 6.078417 5.456370 4.148748 8.550876 2.819410 1.412857 5.858093 4.664412 5.509850 2.443585 0.000000 7.746419 5.280373 5.325687 4.372854 6.621609 5.426761 7.094135 2.853216 6.636618 6.474437 4.917035 8.504687 2.449705 2.450752 7.007297 5.599598 6.624213 1.414347 1.414292 0.000000 3.489879 2.175862 1.108469 2.742396 2.176355 3.532663 2.786594 3.357981 2.677124 4.688506 4.076562 4.228178 3.330069 4.629157 5.949489 5.478346 6.285475 4.566372 5.586721 5.565111 0.000000 4.507596 2.183948 1.105668 2.813388 2.184032 2.863511 2.794493 2.769435 3.412618 4.261093 2.791351 4.234181 2.804324 3.697404 5.253476 4.148464 5.214915 3.734989 4.446349 4.465212 1.769816 0.000000 3.339558 2.192407 2.812600 1.106506 4.231227 3.504887 5.217749 2.163260 2.583260 4.295253 4.379200 6.623299 2.688099 3.412317 5.594609 5.659290 6.179864 4.076289 4.586349 4.856167 2.502426 3.175164 0.000000 3.463951 2.194640 3.529364 1.105309 4.802078 2.750276 6.079184 2.164613 2.661010 3.120463 3.731758 7.364829 3.402563 2.704238 4.264529 4.730880 4.958758 4.581328 4.087288 4.858804 3.736400 3.814162 1.780979 0.000000 3.113009 2.862132 2.182544 4.305346 1.108404 3.510609 2.178427 5.201265 2.684596 4.265879 4.124215 2.801533 5.566631 6.147527 5.347601 5.232447 5.767601 6.728330 7.217538 7.475825 2.530954 3.098684 4.393899 4.958373 0.000000 4.223496 2.871555 2.184296 4.359242 1.107476 2.833181 2.179951 4.851492 3.420210 3.786341 2.855136 2.795108 5.279896 5.487890 4.553253 3.809744 4.568701 6.204915 6.383702 6.706737 3.095188 2.547898 4.818926 5.024631 1.775554 0.000000 5.090103 4.260884 2.790488 5.224727 2.180343 5.178238 1.109372 5.632378 4.552337 6.311095 5.351430 2.181200 5.341755 6.759087 7.376056 6.570650 7.494723 6.245727 7.496742 7.273127 2.554428 3.116965 5.052024 6.196070 2.528067 3.093955 0.000000 5.837529 4.264044 2.785134 5.262026 2.181504 4.745289 1.109663 5.300505 5.021426 6.000215 4.446702 2.181738 5.027556 6.156144 6.826381 5.506889 6.620285 5.661921 6.686827 6.466004 3.104934 2.558290 5.417304 6.243924 3.094125 2.539453 1.775936 0.000000 2.874219 2.777016 4.176656 3.502998 4.548495 2.180776 6.093991 4.601503 2.478349 1.096434 3.433789 6.863930 5.867162 4.775646 2.171621 3.912033 3.438229 6.999673 6.111494 7.107763 4.820110 4.785028 4.193296 3.035030 4.348588 4.306558 6.547097 6.522427 0.000000 5.317705 2.791350 2.711653 3.481495 3.232189 2.185171 4.087428 3.156188 4.160954 3.436008 1.094436 5.135836 3.730547 3.228942 3.914189 2.165553 3.435063 4.274525 3.844048 4.326491 3.712769 2.115496 4.347148 4.079466 4.122080 2.768709 4.809462 3.711108 4.349134 0.000000 6.872959 6.128037 4.760644 7.356024 3.535946 6.570538 2.203579 7.672109 6.410536 7.568370 6.432541 1.105425 7.452437 8.571116 8.330355 7.309763 8.218389 8.150652 9.187447 8.995244 4.911986 4.919405 7.385805 8.259416 3.815874 3.813990 2.527539 2.530264 7.940217 5.915423 0.000000 6.235517 5.363028 4.268538 6.778320 2.838430 5.429754 2.197609 7.144025 5.698369 6.282826 5.210721 1.106263 7.226665 7.840320 6.859985 5.889227 6.686782 7.966007 8.528540 8.587946 4.795066 4.458226 7.046137 7.549135 3.168733 2.609264 3.107492 2.546306 6.751082 4.884787 1.787434 0.000000 5.534028 5.357205 4.269751 6.746516 2.834584 5.810117 2.197224 7.392827 5.283527 6.577504 6.002089 1.106115 7.448693 8.322273 7.405498 6.895828 7.553867 8.392532 9.178845 9.213110 4.454909 4.800851 6.765467 7.506189 2.611562 3.150658 2.547539 3.107714 6.770422 5.765583 1.787276 1.785197 0.000000 5.462876 3.573042 3.177347 2.759630 4.611587 4.662882 4.971807 2.179859 4.542664 5.871488 4.841948 6.515557 1.097143 3.434273 6.977114 6.135124 7.096704 2.175217 3.916385 3.440748 2.766373 2.765666 2.481272 3.727539 5.222013 5.233271 4.716873 4.713527 6.140783 4.246644 6.992518 6.989346 6.990852 0.000000 5.632155 3.525815 4.538753 2.758657 5.737470 3.112347 6.879346 2.177756 4.621909 3.569953 3.142329 8.141098 3.433095 1.096206 4.007723 3.632641 4.041784 3.917676 2.175984 3.441733 5.099636 4.231970 3.745822 2.511952 6.266714 5.589215 7.257191 6.674545 4.119907 3.423413 8.978673 8.069313 8.557136 4.341972 0.000000 5.300823 4.750395 5.971340 5.428200 6.119068 3.450715 7.578241 6.060073 4.862176 2.174159 3.915595 8.121293 7.390436 5.676681 1.095684 3.435756 2.180466 8.229790 6.729639 7.943926 6.848498 6.288399 6.342744 4.907959 6.107254 5.464346 8.283199 7.826580 2.492272 5.009865 9.191247 7.682270 8.144653 7.919965 4.771819 0.000000 6.926045 4.751616 5.045253 5.413520 5.198878 3.447704 6.065246 5.054882 5.890741 3.911410 2.172684 6.704022 5.843089 4.465542 3.435488 1.095741 2.179709 6.089423 4.780939 5.606822 6.109526 4.587420 6.442968 5.615732 5.930783 4.338286 6.974909 5.683805 5.007751 2.482054 7.491428 6.086126 7.309560 6.560259 4.197884 4.346259 0.000000 6.941451 5.494444 6.313980 6.182116 6.385889 3.948226 7.578883 6.256245 6.175033 3.444073 3.445778 8.063344 7.399019 5.565198 2.182544 2.182391 1.095669 7.876118 6.181754 7.333289 7.362542 6.229844 7.244458 5.956124 6.753472 5.487140 8.470106 7.504014 4.343429 4.338157 9.009808 7.405516 8.383879 8.105280 4.821062 2.517369 2.516362 0.000000 7.824550 5.576437 5.128482 4.732751 6.401847 6.215764 6.491699 3.454744 6.799443 7.460258 5.875597 7.957005 2.177098 3.917343 8.270149 6.873835 8.017410 1.095907 3.438587 2.180289 4.990298 4.286217 4.773328 5.527032 7.244095 6.789476 6.381693 5.842630 7.965273 5.066170 8.250123 8.282753 8.673407 2.500481 5.013515 9.265032 6.937465 8.858630 0.000000 7.945230 5.549650 6.072992 4.731604 7.263135 5.159841 8.056182 3.452601 6.854888 5.826889 4.584504 9.345324 3.915178 2.175773 5.983999 4.782834 5.504924 3.438498 1.095809 2.180127 6.582026 5.358250 5.536053 4.788758 8.037003 7.076426 8.443247 7.524970 6.536110 4.407979 10.000350 9.223509 9.988720 5.012106 2.500759 6.775186 4.774914 6.006526 4.347168 0.000000 8.836507 6.344389 6.310473 5.468618 7.541433 6.418804 7.897378 3.949021 7.719601 7.452640 5.779007 9.268663 3.443726 3.444611 7.879911 6.319924 7.371984 2.182142 2.182423 1.095810 6.547999 5.384924 5.930061 5.932728 8.445028 7.587999 8.086461 7.172296 8.131875 5.141349 9.683221 9.319732 10.043174 4.346163 4.347327 8.808016 6.168889 7.984541 2.514800 2.515157 0.000000 0.3559355 0.2679507 0.2132260 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= 237 237 237 238 238 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 12006 LenP2D= 38641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.07D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.893954644753 -789.997669064421 -0.103714419669 -790.159429376378 -0.161760311957 -789.290583647435 0.868845728943 -790.130680231999 -0.840096584564 -790.249127472689 -0.118447240690 -790.249606239750 -0.000478767061 -790.249743225464 -0.000136985714 -790.249763513197 -0.000020287733 -790.249756175476 0.000007337721 -790.249759618748 -0.000003443272 -790.249756850750 0.000002767999 -790.249760122271 -0.000003271522 -790.249760236996 -0.000000114725 -790.249760239966 -0.000000002970 -790.249760240164 -0.000000000198 -790.249760240155 0.000000000009 -790.249760240148 0.000000000007 -790.249760240 18 7.868079906404e+02 -4.793004377905e+03 1.736209509644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. -1.04686830e+00 -1.62856950e-01 1.20078125e+00 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.059225029 0.009442517 -0.063649305 0.005362457 -0.003170163 -0.005769057 -0.001679325 -0.002479083 0.003266521 -0.008105312 0.001369612 -0.017471765 0.000798354 -0.000345405 0.000498414 0.004394100 -0.004462968 -0.002158825 -0.000401944 -0.000446074 -0.000497808 0.005348004 0.002225974 -0.008093806 -0.056673342 -0.007906447 0.060881364 0.001139234 0.001771322 -0.005998718 -0.001238442 -0.007168505 0.004050580 0.003224176 -0.003628724 0.003325587 0.001006549 -0.003295192 -0.001075206 -0.000614974 0.006251361 -0.000034610 0.001231603 0.009273484 -0.004798319 -0.003082228 -0.001406409 0.009095646 -0.000892850 0.008648552 0.006166841 -0.002189666 -0.011402463 0.001387267 -0.005766216 0.007676093 0.005457313 -0.007443271 -0.002550609 0.006290110 0.000520938 0.000975105 -0.001102119 0.002491541 0.000557260 -0.002477917 0.001864515 -0.000062355 0.003460539 0.002416114 -0.001142098 0.002915668 -0.000354564 -0.001354997 -0.000681578 -0.000946727 -0.001374620 0.000932659 -0.000125435 -0.000357676 -0.001294421 -0.001200463 0.000730521 0.000729518 0.002112347 -0.001329791 -0.003736081 -0.000000440 -0.000605260 0.001674068 0.001947328 -0.005181902 0.004067457 -0.000489071 0.005578326 0.003507920 0.003797826 0.000475058 -0.005038243 0.003089064 -0.003286018 -0.003565402 0.000247260 0.003264026 -0.001579193 0.000917047 0.003937653 -0.001740860 -0.001466913 -0.000494144 0.004306232 -0.000244000 0.004234461 0.002942092 -0.001347084 -0.004663367 0.000520979 -0.002656209 0.003219054 0.002185996 -0.004215012 -0.001516108 0.003100462 0.063649305 0.011586791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -790.259032311733 -790.259171441123 -0.000139129389 -790.259171836023 -0.000000394900 -790.259302947352 -0.000131111329 -790.259299987820 0.000002959532 -790.259304365590 -0.000004377770 -790.259305759433 -0.000001393842 -790.259305949518 -0.000000190085 -790.259305949858 -0.000000000341 -790.259305949986 -0.000000000128 -790.259305950032 -0.000000000045 -790.259305950 11 7.858878681256e+02 -4.744249519723e+03 1.712395154877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.011897 -9.965090 -9.943978 -9.927646 -9.922544 -9.919802 -9.912834 -9.912802 -9.912577 -9.912332 -9.912293 -9.911764 -9.911681 -9.911635 -9.910557 -9.909572 -9.908730 -9.892589 -9.890798 -9.880422 -0.838390 -0.795767 -0.782049 -0.756918 -0.715718 -0.696326 -0.681538 -0.679784 -0.670547 -0.644763 -0.602007 -0.571453 -0.554994 -0.548741 -0.540718 -0.525760 -0.519572 -0.483310 -0.463239 -0.444039 -0.425899 -0.419064 -0.414762 -0.409927 -0.405333 -0.392613 -0.387071 -0.379571 -0.378598 -0.368761 -0.365571 -0.357428 -0.344015 -0.335262 -0.327975 -0.326087 -0.314896 -0.310544 -0.309440 -0.306471 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1.472972 1.496469 1.447739 1.256986 1.028742 1.036178 1.263166 1.191752 0.971835 1.249883 1.347158 1.195976 1.161950 1.316726 1.176030 1.182943 1.259504 1.104246 1.155728 1.224219 1.215796 1.017340 1.041524 1.309162 1.513617 1.379675 1.257296 1.358854 1.376429 1.677357 1.293941 1.313786 1.245724 1.397604 1.118532 1.172779 1.197456 1.221601 1.449261 1.365021 1.418435 1.405519 1.825329 1.839405 1.319949 1.200048 1.230271 1.435414 1.300173 1.283710 1.203069 1.299060 1.169861 1.214928 1.108171 1.167105 1.149586 1.191555 1.264310 1.197730 1.095292 1.121731 1.237677 1.485162 1.323065 1.059251 1.255238 1.161494 1.359535 1.493208 1.141677 1.308064 1.268662 1.254857 1.238097 1.085472 1.235326 1.436872 1.233053 1.301900 1.482532 1.394853 1.233609 1.304184 1.330114 1.575878 1.465281 1.412334 1.414124 1.404333 1.590474 1.423677 1.654246 1.633146 1.746547 1.532045 1.727149 1.848175 1.615855 1.615489 1.571193 1.656433 1.723508 1.666108 1.772563 1.709319 1.844000 2.120945 1.784827 1.766003 2.113456 1.810928 1.972556 1.813401 2.144328 2.111481 1.830042 2.149276 2.146334 1.907261 2.176817 1.788854 2.005709 1.906812 1.934171 2.135135 1.806308 1.936085 1.989231 2.286675 2.890169 2.351677 2.751543 2.422814 1.958217 1.818857 2.126278 2.059775 2.113341 2.254142 2.068762 2.293127 2.039727 2.499102 2.261106 2.214724 2.587639 2.947924 2.489161 3.289407 3.082079 2.973992 2.910698 2.934181 2.908093 3.021318 2.887392 2.943025 3.135356 2.959990 2.990611 3.112637 2.878706 2.796395 3.050418 3.047554 2.668957 2.919850 2.669741 2.797871 2.729921 2.623661 2.568542 2.706623 2.628048 2.601478 2.651488 2.677442 2.692570 2.843926 2.831619 2.743279 3.284724 2.836902 3.519175 3.101583 2.879097 3.004933 2.954860 57.408727 57.405774 57.416554 57.411462 57.406462 57.407377 57.410456 57.410606 57.403125 57.401425 57.397269 57.388755 57.389199 57.397647 57.380161 57.387413 57.399938 57.382187 57.383690 80.059033 7.858878681256D+02 PT6635.900S 2018-02-12T18:48:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.009545 0.260372 -0.507970 -0.698774 -0.365394 0.406369 -0.361248 0.499666 -0.278862 -0.411165 -0.377819 -0.712596 -0.419173 -0.381470 -0.246649 -0.271184 -0.246305 -0.249319 -0.245316 -0.246968 0.218246 0.225057 0.247070 0.240872 0.225742 0.219006 0.197883 0.195435 0.257957 0.256475 0.218882 0.215944 0.218719 0.243875 0.265340 0.232462 0.233619 0.234865 0.230217 0.232451 0.234139 0.00000 -9.91980 -9.91283 -9.91280 -9.91258 -9.91233 -9.91229 -9.91176 -9.91168 -9.91164 -9.91056 -9.90957 -9.90873 -9.89259 -9.89080 -9.88042 -0.83839 -0.79577 -0.78205 -0.75692 -0.71572 -0.69633 -0.68154 -0.67978 -0.67055 -0.64476 -0.60201 -0.57145 -0.55499 -0.54874 -0.54072 -0.52576 -0.51957 -0.48331 -0.46324 -0.44404 -0.42590 -0.41906 -0.41476 -0.40993 -0.40533 -0.39261 -0.38707 -0.37957 -0.37860 -0.36876 -0.36557 -0.35743 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.01190 -9.96509 -9.94398 -9.92765 -9.92254 -9.91980 -9.91283 -9.91280 -9.91258 -9.91233 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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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.020531 0.220831 -0.477143 -0.652571 -0.363907 0.398663 -0.352642 0.493704 -0.257716 -0.396731 -0.382063 -0.699695 -0.401758 -0.384863 -0.241464 -0.254226 -0.244481 -0.245953 -0.236070 -0.241019 0.207321 0.226951 0.238650 0.238427 0.220049 0.215289 0.196206 0.192570 0.254064 0.246575 0.215957 0.212193 0.215465 0.234786 0.251407 0.228864 0.228701 0.230907 0.226627 0.228431 0.230193 0.00000 -1.05125955e+00 -1.97181518e-01 1.24066621e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6720 -0.5012 3.1535 4.1636 -126.5867 -106.9221 -127.0409 -1.5574 4.4162 1.5268 -6.4034 13.2611 -6.8576 -1.5574 4.4162 1.5268 -68.7624 44.8812 31.5987 -13.2929 -4.1202 44.0993 -46.1850 14.3158 -2.3145 3.9226 -4048.5022 -2510.6782 -1531.8292 -12.2315 -95.7145 75.5948 37.9204 77.9404 50.0170 -1109.4897 -1024.3945 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AuxInfo=1/0/N:12,7,5,20,17,18,19,15,16,13,14,10,11,3,4,9,8,6,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.3,18.3,20.1/rA:41N1CCCCC3CC3C2C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s1s2;s6;s6;s7;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s3;s3;s4;s4;s5;s5;s7;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000256032 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:12,7,5,20,17,18,19,15,16,13,14,10,11,3,4,9,8,6,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.3,18.3,20.1/rA:41N1CCCCC3CC3C2C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s1s2;s6;s6;s7;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s3;s3;s4;s4;s5;s5;s7;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1725.inp" -scrdir="/scratch/" chk=000256032-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 000256032 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000296 0.000062 0.044038 0.014290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.308132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.7071741135 242 564 242 71 71 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 41 41 41 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 0 242.20999999999987 AuxInfo=1/0/N:12,7,5,20,17,18,19,15,16,13,14,10,11,3,4,9,8,6,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.3,18.3,20.1/rA:41N1CCCCC3CC3C2C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s1s2;s6;s6;s7;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s3;s3;s4;s4;s5;s5;s7;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677802 0.000000 3.480340 1.566247 0.000000 3.443988 1.601131 2.598160 0.000000 3.781019 2.624236 1.543540 4.012058 0.000000 3.538534 1.547496 2.605524 2.580463 3.173406 0.000000 5.088447 3.988484 2.562713 5.155552 1.546169 4.599734 0.000000 4.921857 2.640725 3.137349 1.519814 4.612046 3.187715 5.507894 0.000000 1.193342 1.485067 2.461195 2.452738 3.030670 2.482543 4.433608 3.854028 0.000000 3.557494 2.577400 3.857021 3.411532 4.217955 1.418638 5.724900 4.212978 2.843475 0.000000 4.878872 2.580322 3.026948 3.400033 3.457654 1.418114 4.604534 3.390772 3.780706 2.436980 0.000000 5.899523 5.195278 3.943987 6.524846 2.571528 5.576104 1.543770 6.954716 5.429362 6.510653 5.532310 0.000000 5.724020 3.513311 3.400408 2.556806 4.869043 4.290878 5.388965 1.420253 4.694322 5.473557 4.300016 6.909973 0.000000 5.817261 3.490533 4.183873 2.557035 5.506107 3.417827 6.466469 1.419675 4.740201 4.218311 3.304855 7.824948 2.438420 0.000000 4.887038 3.881227 5.019736 4.625984 5.222259 2.463219 6.652723 5.156621 4.242031 1.412417 2.819954 7.282627 6.437242 4.813219 0.000000 5.918231 3.881753 4.411530 4.617373 4.626493 2.460531 5.713469 4.509542 4.918872 2.815707 1.412498 6.418905 5.473626 4.036792 2.439554 0.000000 5.929960 4.398850 5.250525 5.130737 5.398941 2.852565 6.653444 5.287661 5.112300 2.449747 2.452097 7.246421 6.443933 4.740732 1.413563 1.413320 0.000000 7.107068 4.766723 4.554720 3.859355 5.906750 5.290689 6.239455 2.465752 6.042984 6.478023 4.979314 7.719832 1.413059 2.821489 7.254399 5.953646 7.031703 0.000000 7.182147 4.749632 5.167223 3.858587 6.443413 4.609410 7.192983 2.464117 6.078417 5.456370 4.148748 8.550876 2.819410 1.412857 5.858092 4.664411 5.509850 2.443585 0.000000 7.746420 5.280373 5.325687 4.372854 6.621609 5.426762 7.094135 2.853216 6.636618 6.474437 4.917035 8.504687 2.449705 2.450752 7.007298 5.599598 6.624214 1.414347 1.414292 0.000000 3.489879 2.175861 1.108469 2.742395 2.176356 3.532662 2.786594 3.357981 2.677124 4.688506 4.076562 4.228179 3.330069 4.629157 5.949489 5.478345 6.285475 4.566371 5.586721 5.565111 0.000000 4.507597 2.183949 1.105668 2.813388 2.184033 2.863511 2.794493 2.769434 3.412619 4.261094 2.791351 4.234181 2.804324 3.697404 5.253476 4.148464 5.214915 3.734989 4.446349 4.465211 1.769817 0.000000 3.339559 2.192408 2.812600 1.106506 4.231227 3.504887 5.217749 2.163260 2.583261 4.295254 4.379200 6.623299 2.688099 3.412317 5.594609 5.659291 6.179865 4.076288 4.586349 4.856168 2.502426 3.175165 0.000000 3.463952 2.194640 3.529364 1.105309 4.802078 2.750276 6.079184 2.164613 2.661010 3.120464 3.731758 7.364829 3.402563 2.704238 4.264529 4.730880 4.958759 4.581327 4.087288 4.858804 3.736399 3.814162 1.780979 0.000000 3.113008 2.862131 2.182544 4.305345 1.108404 3.510607 2.178427 5.201265 2.684596 4.265879 4.124214 2.801533 5.566631 6.147527 5.347601 5.232447 5.767601 6.728330 7.217538 7.475825 2.530954 3.098684 4.393899 4.958373 0.000000 4.223496 2.871554 2.184296 4.359241 1.107476 2.833181 2.179950 4.851492 3.420210 3.786341 2.855136 2.795108 5.279896 5.487890 4.553253 3.809744 4.568701 6.204914 6.383702 6.706737 3.095188 2.547899 4.818926 5.024631 1.775553 0.000000 5.090104 4.260884 2.790489 5.224728 2.180344 5.178238 1.109372 5.632379 4.552338 6.311096 5.351431 2.181200 5.341756 6.759088 7.376057 6.570650 7.494724 6.245727 7.496743 7.273128 2.554429 3.116965 5.052025 6.196071 2.528068 3.093956 0.000000 5.837529 4.264044 2.785133 5.262025 2.181504 4.745288 1.109663 5.300504 5.021426 6.000215 4.446701 2.181738 5.027555 6.156144 6.826381 5.506888 6.620286 5.661920 6.686826 6.466004 3.104934 2.558290 5.417304 6.243923 3.094125 2.539453 1.775936 0.000000 2.874219 2.777016 4.176656 3.502997 4.548495 2.180776 6.093991 4.601504 2.478348 1.096434 3.433789 6.863930 5.867162 4.775647 2.171621 3.912033 3.438229 6.999672 6.111494 7.107764 4.820110 4.785029 4.193297 3.035031 4.348588 4.306558 6.547097 6.522427 0.000000 5.317705 2.791351 2.711653 3.481495 3.232190 2.185172 4.087428 3.156188 4.160954 3.436009 1.094436 5.135836 3.730546 3.228942 3.914189 2.165553 3.435064 4.274525 3.844048 4.326491 3.712769 2.115496 4.347149 4.079466 4.122080 2.768708 4.809463 3.711108 4.349134 0.000000 6.872959 6.128037 4.760644 7.356024 3.535946 6.570538 2.203579 7.672109 6.410537 7.568370 6.432541 1.105426 7.452437 8.571116 8.330355 7.309763 8.218389 8.150652 9.187447 8.995244 4.911987 4.919405 7.385805 8.259416 3.815875 3.813990 2.527539 2.530264 7.940217 5.915423 0.000000 6.235518 5.363028 4.268537 6.778319 2.838430 5.429754 2.197609 7.144025 5.698369 6.282827 5.210721 1.106263 7.226665 7.840320 6.859986 5.889227 6.686782 7.966006 8.528539 8.587946 4.795067 4.458226 7.046138 7.549136 3.168734 2.609264 3.107492 2.546306 6.751082 4.884787 1.787434 0.000000 5.534028 5.357205 4.269752 6.746515 2.834584 5.810116 2.197224 7.392827 5.283527 6.577504 6.002089 1.106115 7.448694 8.322274 7.405498 6.895828 7.553867 8.392532 9.178845 9.213110 4.454909 4.800851 6.765468 7.506189 2.611563 3.150658 2.547539 3.107714 6.770422 5.765583 1.787276 1.785197 0.000000 5.462876 3.573042 3.177346 2.759630 4.611587 4.662881 4.971807 2.179859 4.542664 5.871488 4.841948 6.515557 1.097143 3.434272 6.977113 6.135124 7.096704 2.175217 3.916385 3.440748 2.766372 2.765665 2.481272 3.727538 5.222013 5.233270 4.716874 4.713527 6.140783 4.246644 6.992518 6.989346 6.990852 0.000000 5.632154 3.525815 4.538753 2.758657 5.737471 3.112348 6.879346 2.177756 4.621909 3.569954 3.142329 8.141098 3.433094 1.096206 4.007723 3.632641 4.041785 3.917675 2.175984 3.441733 5.099635 4.231970 3.745822 2.511952 6.266714 5.589215 7.257191 6.674545 4.119908 3.423414 8.978673 8.069313 8.557136 4.341971 0.000000 5.300824 4.750396 5.971340 5.428200 6.119068 3.450715 7.578241 6.060074 4.862176 2.174160 3.915595 8.121293 7.390436 5.676681 1.095685 3.435757 2.180465 8.229790 6.729639 7.943926 6.848498 6.288400 6.342745 4.907960 6.107253 5.464347 8.283200 7.826581 2.492273 5.009866 9.191247 7.682271 8.144653 7.919965 4.771819 0.000000 6.926045 4.751616 5.045252 5.413520 5.198878 3.447704 6.065246 5.054882 5.890740 3.911410 2.172684 6.704022 5.843089 4.465543 3.435488 1.095740 2.179709 6.089423 4.780939 5.606822 6.109526 4.587420 6.442969 5.615732 5.930782 4.338286 6.974910 5.683805 5.007751 2.482054 7.491428 6.086126 7.309560 6.560259 4.197884 4.346258 0.000000 6.941451 5.494444 6.313980 6.182115 6.385889 3.948227 7.578882 6.256246 6.175033 3.444073 3.445778 8.063343 7.399018 5.565198 2.182544 2.182391 1.095669 7.876117 6.181753 7.333289 7.362541 6.229844 7.244458 5.956125 6.753471 5.487140 8.470106 7.504014 4.343429 4.338157 9.009808 7.405516 8.383879 8.105279 4.821062 2.517369 2.516361 0.000000 7.824550 5.576437 5.128481 4.732751 6.401847 6.215764 6.491698 3.454744 6.799443 7.460258 5.875597 7.957005 2.177098 3.917343 8.270149 6.873835 8.017410 1.095907 3.438588 2.180289 4.990297 4.286216 4.773328 5.527032 7.244095 6.789476 6.381693 5.842630 7.965273 5.066170 8.250123 8.282753 8.673407 2.500481 5.013515 9.265032 6.937465 8.858630 0.000000 7.945230 5.549651 6.072992 4.731604 7.263135 5.159842 8.056182 3.452601 6.854888 5.826889 4.584504 9.345325 3.915177 2.175773 5.983999 4.782834 5.504925 3.438498 1.095809 2.180127 6.582026 5.358250 5.536053 4.788759 8.037003 7.076426 8.443248 7.524970 6.536110 4.407980 10.000351 9.223509 9.988720 5.012106 2.500759 6.775186 4.774915 6.006526 4.347168 0.000000 8.836507 6.344389 6.310473 5.468618 7.541434 6.418804 7.897378 3.949020 7.719601 7.452641 5.779008 9.268663 3.443725 3.444611 7.879911 6.319924 7.371985 2.182142 2.182423 1.095809 6.547999 5.384924 5.930061 5.932727 8.445028 7.587999 8.086461 7.172296 8.131875 5.141350 9.683221 9.319732 10.043175 4.346163 4.347327 8.808016 6.168890 7.984541 2.514800 2.515157 0.000000 C19H21N 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 0 242.20999999999987 AuxInfo=1/0/N:12,7,5,20,17,18,19,15,16,13,14,10,11,3,4,9,8,6,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.3,18.3,20.1/rA:41N1CCCCC3CC3C2C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s1s2;s6;s6;s7;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s3;s3;s4;s4;s5;s5;s7;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3559356 0.2679507 0.2132260 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= 13203 NPrTT= 66913 LenC2= 12006 LenP2D= 38641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.07D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.925177888139 -790.012075431263 -0.086897543124 -790.135849269386 -0.123773838123 -789.500355027922 0.635494241464 -790.192492099369 -0.692137071447 -790.255718773412 -0.063226674043 -790.258839480293 -0.003120706881 -790.259232699449 -0.000393219156 -790.259269608662 -0.000036909213 -790.259274852544 -0.000005243882 -790.259291463842 -0.000016611298 -790.259294449208 -0.000002985365 -790.259293954155 0.000000495053 -790.259294495635 -0.000000541479 -790.259294515647 -0.000000020013 -790.259294516232 -0.000000000585 -790.259294516356 -0.000000000124 -790.259294516407 -0.000000000051 -790.259294516 18 7.858878460439e+02 -4.744249467556e+03 1.712395152883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 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= 820000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.70D+02 7.35D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 7.37D+01 1.64D+00. 123 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.16D-01 5.66D-02. 123 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 2.91D-04 1.50D-03. 69 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.55D-08 3.73D-05. 5 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 4.03D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.13D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 569 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.494 -6.874 218.998 -37.073 -1.087 181.137 302.296 -14.169 411.897 -112.094 3.686 360.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5808.800S 2018-02-12T19:12:23.000+01:00 -14.01189 -9.96509 -9.94398 -9.92764 -9.92255 -9.91981 -9.91284 -9.91280 -9.91258 -9.91233 -9.91229 -9.91176 -9.91168 -9.91163 -9.91055 -9.90957 -9.90873 -9.89259 -9.89080 -9.88042 -0.83839 -0.79577 -0.78205 -0.75692 -0.71572 -0.69633 -0.68154 -0.67979 -0.67055 -0.64476 -0.60201 -0.57145 -0.55499 -0.54874 -0.54072 -0.52576 -0.51957 -0.48331 -0.46324 -0.44404 -0.42590 -0.41906 -0.41476 -0.40993 -0.40533 -0.39261 -0.38707 -0.37957 -0.37860 -0.36876 -0.36557 -0.35743 -0.34402 -0.33526 -0.32798 -0.32609 -0.31490 -0.31054 -0.30944 -0.30647 -0.30208 -0.29636 -0.29334 -0.29201 -0.28249 -0.27889 -0.27607 -0.23655 -0.23269 -0.22572 -0.22333 -0.05131 -0.04867 -0.04358 -0.03971 -0.01120 -0.00582 0.05967 0.07686 0.08033 0.08571 0.09239 0.09916 0.10724 0.11403 0.11740 0.11904 0.12430 0.12700 0.13090 0.13198 0.13879 0.14103 0.14523 0.15089 0.16059 0.16417 0.16870 0.17419 0.17882 0.18094 0.18854 0.19309 0.19760 0.20082 0.20955 0.21127 0.22156 0.22744 0.23538 0.23836 0.24969 0.25892 0.26070 0.26893 0.27097 0.27875 0.28075 0.28529 0.29169 0.29786 0.30172 0.30921 0.31223 0.31804 0.32666 0.32714 0.34033 0.34234 0.34435 0.34871 0.35429 0.36021 0.36238 0.36979 0.37297 0.38001 0.38496 0.38955 0.39231 0.39486 0.40422 0.41341 0.41701 0.42763 0.42916 0.43387 0.44637 0.45541 0.46267 0.46705 0.46840 0.48122 0.49724 0.50041 0.51312 0.51905 0.53189 0.54089 0.54935 0.55893 0.58022 0.59985 0.61062 0.61439 0.62028 0.62159 0.63131 0.64076 0.65205 0.65751 0.66054 0.67928 0.70392 0.71123 0.71813 0.73176 0.74930 0.77266 0.80637 0.81694 0.83124 0.85002 0.87137 0.90423 0.91221 0.91610 0.92682 0.94136 0.95067 0.95634 0.98391 1.00706 1.01882 1.02548 1.03565 1.04290 1.05905 1.07131 1.08295 1.08923 1.10210 1.10992 1.12244 1.13175 1.15136 1.16926 1.19286 1.19932 1.20093 1.22354 1.25006 1.27215 1.30197 1.34762 1.36828 1.37214 1.41153 1.42246 1.47639 1.52133 1.56482 22.31011 22.35357 22.50548 22.53757 22.54920 22.55638 22.56103 22.58535 22.61471 22.62571 22.64732 22.65337 22.67462 22.68367 22.68651 22.69494 22.72779 22.77876 22.78250 31.50712 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.020572 0.220758 -0.477328 -0.652537 -0.363792 0.398741 -0.352626 0.493556 -0.257612 -0.396675 -0.382137 -0.699712 -0.401698 -0.384822 -0.241476 -0.254214 -0.244503 -0.245970 -0.236039 -0.241013 0.207360 0.226989 0.238652 0.238435 0.220030 0.215271 0.196195 0.192560 0.254056 0.246582 0.215962 0.212196 0.215469 0.234781 0.251402 0.228868 0.228704 0.230909 0.226635 0.228425 0.230188 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 N C C C C C C C C C C C C C C C C C C C -0.020572 0.220758 -0.042979 -0.175450 0.071509 0.398741 0.036129 0.493556 -0.257612 -0.142619 -0.135554 -0.056085 -0.166917 -0.133421 -0.012608 -0.025510 -0.013594 -0.019335 -0.007614 -0.010825 0.00000 1.01318299e+00 -2.51188195e-01 -1.26258081e+00 1.91494284e+02 -6.87401461e+00 2.18998362e+02 -3.70727922e+01 -1.08735814e+00 1.81137184e+02 -8.2567 0.0003 0.0007 0.0008 8.9199 9.7399 24.7941 27.9046 45.2004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7591 27.6987 45.0676 51.8864 64.9232 70.3089 94.9458 110.9079 123.4800 150.7664 155.3727 209.9291 233.7878 234.6976 258.6930 270.5742 348.8547 358.8831 403.7122 403.8595 407.0545 411.3028 446.6269 460.4317 509.9521 593.2491 604.0814 614.7736 617.4744 618.7497 697.5196 704.1330 707.9818 733.8889 755.1342 772.7510 787.8485 816.2198 854.6153 856.5009 858.0310 889.1068 910.1547 917.2298 930.4323 962.2110 978.5020 980.7672 984.2130 990.6811 992.4391 996.9687 998.1713 1022.6490 1027.9031 1030.8672 1057.8872 1080.6054 1084.7853 1095.4942 1116.0801 1141.0745 1172.0314 1174.3876 1177.4408 1190.4066 1200.6653 1216.5556 1219.0540 1248.0293 1272.2755 1286.3331 1295.9814 1317.3974 1326.8248 1331.9256 1334.6691 1358.7105 1377.8223 1382.5241 1390.7584 1435.6784 1440.7876 1465.0803 1468.0055 1472.0840 1477.8992 1481.2403 1483.2067 1486.8868 1491.5985 1590.2965 1590.9264 1611.5230 1612.4770 2179.4562 2960.4345 2974.0022 2976.8626 2986.3626 2997.0354 3003.6542 3030.5916 3054.0950 3059.4928 3071.6415 3073.2504 3117.7490 3123.6924 3124.3691 3129.9880 3136.2592 3142.2110 3146.9583 3153.7673 3163.7812 3166.2380 4.4559 3.8454 3.9538 4.0897 1.7568 3.1032 5.0182 4.8310 4.4526 4.8215 3.5225 3.7372 1.1386 4.0041 3.9575 2.6925 2.6583 2.8392 3.0492 4.0473 2.9452 4.3690 4.6051 3.8567 3.4443 5.7526 4.2255 4.7046 6.2403 6.3195 4.9774 1.8305 1.7217 1.0845 1.7854 1.6987 1.4984 3.6079 1.5907 1.4139 1.3333 2.0223 1.4810 1.4936 1.4122 2.7033 1.4408 1.4182 2.2023 6.1425 4.8066 1.3144 1.3576 2.9066 2.1955 2.3331 2.6538 2.3059 1.6183 1.7086 2.4310 2.0915 1.1365 1.1344 1.4829 1.1301 1.1192 1.6750 2.0206 1.5576 1.3328 1.2208 1.0964 1.3752 1.3619 1.2963 1.3596 1.5535 7.2971 7.1116 1.2144 2.2372 2.1539 1.1245 1.0662 1.0967 1.0422 1.2888 2.0261 1.5392 1.1542 5.9557 5.9541 5.9656 6.0869 12.6627 1.0590 1.0383 1.0576 1.0618 1.0598 1.0990 1.0995 1.1028 1.1033 1.1007 1.0995 1.0865 1.0851 1.0865 1.0878 1.0917 1.0923 1.0962 1.0953 1.1015 1.1010 0.0016 0.0017 0.0047 0.0065 0.0044 0.0090 0.0267 0.0350 0.0400 0.0646 0.0501 0.0970 0.0367 0.1299 0.1560 0.1161 0.1906 0.2155 0.2928 0.3889 0.2875 0.4355 0.5412 0.4817 0.5277 1.1928 0.9085 1.0476 1.4018 1.4255 1.4268 0.5347 0.5085 0.3442 0.5998 0.5976 0.5480 1.4162 0.6845 0.6111 0.5783 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