Gaussian 09 GINC-KIMIK2030 CBGUSER 000299094 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:10,11,12,13,16,17,18,19,8,9,15,20,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:40OO1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s7;s5;s5;s1s2;s14;s15;s15;s16;s17;s6s18s19;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7366.inp" -scrdir="/scratch/" chk=000299094.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 000299094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 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 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 9 14 14 6 6 8 12 13 20 8 9 10 11 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 15 16 17 18 37 19 38 20 39 20 40 1.4694 1.3642 1.2108 1.2191 1.2193 1.4998 1.4918 1.4937 1.4872 1.5585 1.5479 1.5364 1.5386 1.1104 1.1094 1.1029 1.1062 1.0948 1.0997 1.0938 1.0941 1.0955 1.0962 1.0985 1.1013 1.1077 1.101 1.1022 1.0997 1.4953 1.4034 1.4019 1.3956 1.0959 1.396 1.0955 1.4019 1.0961 1.4018 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 12 3 3 4 8 8 8 9 9 10 5 5 5 7 7 21 1 1 1 7 7 23 7 7 7 25 25 26 7 7 7 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 6 6 18 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 12 13 13 4 20 20 9 10 11 10 11 11 7 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 15 15 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 18 19 19 119.1325 111.5112 111.2235 110.1485 125.1065 117.4615 117.432 110.1529 111.2428 108.4876 107.4984 109.8568 109.5957 109.7363 111.6973 112.2556 108.5083 108.9312 105.5562 108.7429 101.6771 110.2659 112.7919 112.3217 110.5106 111.1016 110.9866 112.1478 106.9405 107.4099 108.0251 111.7076 111.2168 111.398 107.3424 108.0443 106.9022 115.1657 108.9484 109.0981 108.3089 108.3406 106.6469 109.3179 108.6521 114.9286 107.1017 108.4683 108.0921 123.4339 109.9865 126.5779 117.86 121.2994 120.8406 119.7812 119.6749 120.5439 119.7502 119.7456 120.5041 118.9341 120.9968 120.0691 118.9827 120.9921 120.0252 119.1541 119.1348 121.7111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 3 3 4 4 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 2 2 14 14 17 17 14 14 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 14 14 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 23 24 2 15 7 21 22 7 21 22 31 32 33 31 32 33 34 35 36 34 35 36 18 19 18 19 5 21 22 5 21 22 5 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 6 19 6 19 6 18 6 18 -111.5135 129.2871 12.0478 -0.8348 179.6139 -123.5024 -3.1231 115.2162 113.1139 -126.5069 -8.1675 -62.8706 175.2405 59.1748 61.1221 -60.7668 -176.8325 -57.5513 -174.1163 64.6637 178.2897 61.7246 -59.4953 -0.0354 179.9464 179.9142 -0.1041 65.8753 -56.4212 -170.8649 -53.2224 -175.5189 70.0374 -173.8453 63.8583 -50.5855 81.6724 -166.3398 -40.6523 -156.9701 -44.9822 80.7052 -37.778 74.2099 -160.1027 -57.2147 61.6368 -177.4355 -177.8874 -59.0359 61.8918 62.7536 -178.395 -57.4673 60.2755 -179.8099 -60.6603 -179.2611 -59.3465 59.8031 -61.3626 58.552 177.7016 178.8814 -1.0821 -0.6523 179.3842 179.9254 -0.1426 -0.1109 179.8211 -179.936 0.2067 0.1016 -179.7558 0.017 179.9873 -179.9144 0.0559 0.0013 -179.9601 179.8575 -0.1039 -179.9319 0.0869 0.0975 -179.8837 179.9226 -0.0961 -0.1157 179.8656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 10912 LenP2D= 34655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.64D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00253 0.00282 0.00378 0.00434 0.00474 0.00536 0.00632 0.00808 0.00966 0.01603 0.01677 0.01716 0.02053 0.02075 0.02086 0.02101 0.02105 0.02108 0.02115 0.02527 0.04259 0.04716 0.04988 0.05221 0.05410 0.05502 0.05512 0.05550 0.05622 0.05727 0.05820 0.06778 0.06847 0.07192 0.07288 0.08525 0.09640 0.09881 0.11444 0.12962 0.13764 0.14501 0.15480 0.15693 0.15938 0.15986 0.15992 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16022 0.16034 0.16087 0.16180 0.16260 0.17408 0.19129 0.20801 0.21539 0.21947 0.22513 0.22991 0.23985 0.24693 0.24881 0.25001 0.25006 0.25236 0.26498 0.27630 0.28211 0.28537 0.28772 0.29744 0.32500 0.32592 0.32763 0.32981 0.33033 0.33148 0.33369 0.33397 0.33452 0.33484 0.33557 0.33730 0.33761 0.33791 0.34084 0.34120 0.34137 0.34148 0.34168 0.34207 0.34259 0.34326 0.34396 0.34857 0.35657 0.41400 0.41892 0.45196 0.45611 0.45706 0.47525 0.51982 0.65491 0.71180 0.95732 0.98969 RFO step: Lambda=-2.46594198D-07. 1 2 3 0.00181446 0.00000218 0.00000000 0.00000112 0.00000016 0.00000016 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 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.83379 2.62418 2.37357 2.43858 2.43906 2.80384 2.79156 2.78942 2.81184 2.95859 2.91390 2.92799 2.92748 2.09558 2.10216 2.08909 2.08594 2.09010 2.08691 2.09098 2.09012 2.09018 2.08715 2.11495 2.08875 2.08435 2.08447 2.08896 2.11575 2.83449 2.68161 2.68174 2.65796 2.06792 2.65959 2.06484 2.66909 2.06510 2.66862 2.06517 2.06392 2.00301 1.99513 1.96014 2.16723 2.05814 2.05781 1.91132 1.92838 1.90236 1.85894 1.94093 1.92184 1.99060 1.91589 1.92962 1.88540 1.88198 1.85483 1.91085 1.84563 1.90367 1.94278 1.93564 1.92281 1.92631 1.92990 1.93959 1.89271 1.87729 1.89653 1.92702 1.93870 1.94254 1.88128 1.88899 1.88322 1.98047 1.90936 1.92472 1.88176 1.89300 1.87095 1.92400 1.91383 1.97702 1.88112 1.88352 1.88143 2.17064 1.94693 2.16561 2.05635 2.12923 2.09759 2.09994 2.06922 2.11403 2.09634 2.08076 2.10607 2.06664 2.12952 2.08703 2.06958 2.12842 2.08518 2.07419 2.07272 2.13628 -2.44855 1.73985 -0.32765 0.04648 -3.09831 -2.10514 0.01315 2.05393 1.87693 -2.28797 -0.24718 -1.16742 3.01378 0.96017 1.15025 -0.95173 -3.00534 -0.90230 -2.97063 1.21011 3.05933 0.99101 -1.11144 0.00129 3.14133 -3.14005 0.00000 1.07931 -1.05578 -3.05368 -0.96300 -3.09809 1.18720 -3.07700 1.07109 -0.92680 1.21150 -3.03744 -0.89002 -2.98614 -0.95189 1.19553 -0.89206 1.14218 -2.99358 -1.06878 1.02545 3.13320 3.13998 -1.04898 1.05877 1.03361 3.12784 -1.04760 1.09873 -3.09837 -0.99954 -3.07562 -0.98953 1.10930 -1.01926 1.06683 -3.11753 -3.10571 0.04203 0.03270 -3.10274 -3.13734 0.00216 -0.00179 3.13771 3.13591 -0.00007 0.00062 -3.13537 0.00129 3.14149 -3.13816 0.00204 0.00100 -3.13987 3.13690 -0.00396 3.14035 0.00037 0.00012 -3.13987 -3.14150 -0.00151 -0.00062 3.13937 0.00005 0.00008 -0.00004 0.00002 0.00003 0.00002 0.00002 -0.00005 -0.00002 0.00000 0.00002 0.00007 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00004 0.00002 0.00005 0.00002 0.00000 0.00003 -0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00024 0.00006 -0.00001 -0.00006 0.00002 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00008 -0.00001 -0.00001 -0.00003 -0.00006 0.00001 0.00007 -0.00001 -0.00002 -0.00007 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00006 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00007 -0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 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 0.00003 0.00001 0.00007 0.00007 -0.00008 -0.00003 -0.00009 -0.00017 0.00004 -0.00008 0.00009 0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00001 -0.00009 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00010 0.00006 0.00008 -0.00004 -0.00008 0.00004 0.00004 -0.00001 0.00009 -0.00001 -0.00005 0.00003 -0.00005 0.00021 -0.00014 0.00002 -0.00012 0.00002 -0.00001 0.00003 -0.00010 0.00001 0.00010 -0.00008 0.00004 -0.00005 0.00004 -0.00007 0.00007 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0.00006 0.00003 0.00005 0.00001 -0.00001 0.00013 0.00010 -0.00002 -0.00003 -0.00004 -0.00006 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00010 -0.00004 -0.00002 -0.00002 0.00004 0.00006 -0.00011 0.00004 -0.00016 -0.00011 0.00019 0.00002 0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00005 0.00001 0.00002 -0.00005 0.00005 0.00002 0.00004 0.00009 0.00003 0.00007 0.00001 0.00000 0.00002 -0.00003 0.00005 0.00001 0.00006 0.00000 0.00024 0.00009 -0.00003 -0.00006 0.00006 -0.00001 -0.00005 0.00004 -0.00016 -0.00014 0.00013 0.00003 0.00010 -0.00013 0.00031 0.00006 0.00001 -0.00028 0.00005 -0.00002 0.00037 -0.00002 -0.00019 0.00012 -0.00025 0.00000 -0.00014 -0.00002 0.00003 0.00011 0.00003 0.00007 -0.00007 0.00008 0.00000 -0.00005 -0.00004 -0.00004 0.00010 -0.00006 0.00006 -0.00012 0.00008 -0.00010 0.00002 0.00010 -0.00003 0.00000 -0.00001 -0.00013 0.00012 0.00001 0.00005 0.00001 -0.00006 0.00002 -0.00005 0.00003 0.00002 -0.00008 0.00006 0.00006 0.00003 -0.00009 0.00005 0.00005 -0.00010 0.00004 0.00006 -0.00009 -0.00260 -0.00258 -0.00247 -0.00010 0.00006 0.00139 0.00154 0.00181 0.00142 0.00157 0.00184 -0.00031 -0.00042 -0.00054 -0.00033 -0.00045 -0.00056 -0.00022 -0.00014 -0.00022 -0.00026 -0.00018 -0.00026 0.00057 0.00057 0.00012 0.00012 -0.00054 -0.00086 -0.00077 -0.00063 -0.00094 -0.00085 -0.00056 -0.00088 -0.00079 0.00006 0.00039 0.00001 -0.00003 0.00029 -0.00008 0.00019 0.00052 0.00014 0.00024 0.00018 0.00012 0.00020 0.00014 0.00008 0.00002 -0.00003 -0.00010 -0.00017 -0.00016 -0.00021 -0.00019 -0.00018 -0.00023 0.00005 0.00006 0.00002 0.00086 0.00109 0.00101 0.00125 0.00019 0.00006 -0.00003 -0.00017 -0.00035 -0.00027 -0.00011 -0.00004 0.00012 0.00012 0.00026 0.00026 0.00016 0.00021 0.00009 0.00014 -0.00007 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00013 -0.00012 -0.00001 0.00012 -0.00003 0.00005 0.00005 -0.00003 0.00003 -0.00020 -0.00014 -0.00012 -0.00019 0.00027 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00008 0.00001 0.00001 0.00005 0.00000 0.00001 0.00007 0.00002 0.00000 0.00004 -0.00003 0.00007 -0.00002 0.00006 -0.00002 0.00033 0.00015 0.00005 -0.00010 -0.00002 0.00002 -0.00001 0.00003 -0.00007 -0.00015 0.00008 0.00006 0.00005 0.00008 0.00017 0.00008 -0.00011 -0.00026 0.00004 0.00002 0.00027 -0.00001 -0.00010 0.00005 -0.00022 -0.00005 -0.00010 -0.00010 0.00009 0.00013 0.00003 0.00004 -0.00003 0.00010 -0.00001 -0.00006 -0.00003 -0.00003 0.00010 -0.00008 -0.00003 -0.00009 0.00015 0.00005 -0.00001 0.00012 -0.00001 -0.00007 -0.00008 -0.00023 0.00025 -0.00002 0.00009 -0.00004 -0.00005 0.00003 -0.00012 0.00009 0.00004 -0.00013 0.00010 0.00004 0.00008 -0.00012 0.00001 0.00013 -0.00013 0.00001 0.00004 -0.00006 -0.00316 -0.00321 -0.00310 -0.00029 0.00016 0.00205 0.00208 0.00228 0.00199 0.00203 0.00222 -0.00061 -0.00062 -0.00081 -0.00049 -0.00050 -0.00069 -0.00030 -0.00030 -0.00027 -0.00047 -0.00048 -0.00045 0.00057 0.00059 0.00034 0.00035 0.00001 -0.00018 -0.00003 -0.00007 -0.00025 -0.00011 0.00001 -0.00018 -0.00003 -0.00054 -0.00026 -0.00057 -0.00056 -0.00028 -0.00059 -0.00041 -0.00013 -0.00044 -0.00012 -0.00010 -0.00018 -0.00016 -0.00014 -0.00023 -0.00031 -0.00029 -0.00038 0.00006 0.00004 0.00004 0.00004 0.00002 0.00002 0.00020 0.00019 0.00019 0.00104 0.00125 0.00149 0.00169 0.00015 0.00002 -0.00005 -0.00018 -0.00033 -0.00036 -0.00012 -0.00015 0.00016 0.00018 0.00029 0.00031 0.00017 0.00020 0.00021 0.00024 -0.00008 -0.00010 -0.00011 -0.00012 -0.00008 -0.00007 -0.00011 -0.00009 2.83378 2.62431 2.37354 2.43862 2.43911 2.80381 2.79159 2.78922 2.81171 2.95848 2.91371 2.92826 2.92751 2.09559 2.10215 2.08911 2.08595 2.09007 2.08688 2.09094 2.09011 2.09015 2.08717 2.11496 2.08877 2.08427 2.08448 2.08897 2.11580 2.83449 2.68162 2.68181 2.65798 2.06793 2.65963 2.06481 2.66916 2.06509 2.66868 2.06515 2.06426 2.00317 1.99518 1.96004 2.16721 2.05817 2.05781 1.91135 1.92831 1.90221 1.85901 1.94099 1.92190 1.99068 1.91606 1.92970 1.88529 1.88172 1.85487 1.91086 1.84590 1.90366 1.94268 1.93569 1.92260 1.92625 1.92980 1.93950 1.89281 1.87742 1.89656 1.92706 1.93866 1.94264 1.88127 1.88893 1.88319 1.98043 1.90946 1.92463 1.88173 1.89291 1.87109 1.92405 1.91382 1.97714 1.88110 1.88345 1.88134 2.17041 1.94718 2.16559 2.05643 2.12920 2.09754 2.09997 2.06910 2.11412 2.09638 2.08063 2.10617 2.06667 2.12960 2.08691 2.06959 2.12855 2.08504 2.07420 2.07276 2.13623 -2.45171 1.73664 -0.33075 0.04619 -3.09815 -2.10309 0.01523 2.05621 1.87893 -2.28594 -0.24497 -1.16803 3.01316 0.95936 1.14977 -0.95223 -3.00603 -0.90260 -2.97093 1.20984 3.05886 0.99053 -1.11188 0.00186 -3.14127 -3.13971 0.00035 1.07931 -1.05596 -3.05371 -0.96306 -3.09834 1.18710 -3.07699 1.07092 -0.92683 1.21096 -3.03769 -0.89059 -2.98669 -0.95217 1.19494 -0.89247 1.14205 -2.99402 -1.06890 1.02535 3.13301 3.13982 -1.04912 1.05854 1.03330 3.12754 -1.04798 1.09878 -3.09833 -0.99950 -3.07559 -0.98951 1.10932 -1.01906 1.06701 -3.11734 -3.10467 0.04328 0.03418 -3.10105 -3.13720 0.00218 -0.00184 3.13753 3.13559 -0.00044 0.00050 -3.13553 0.00145 -3.14151 -3.13787 0.00236 0.00117 -3.13967 3.13711 -0.00373 3.14027 0.00027 0.00001 -3.13999 -3.14158 -0.00158 -0.00073 3.13928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000029 0.009609 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.938370e-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 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 9 14 14 6 6 8 12 13 20 8 9 10 11 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 15 16 17 18 37 19 38 20 39 20 40 1.4996 1.3887 1.256 1.2904 1.2907 1.4837 1.4772 1.4761 1.488 1.5656 1.542 1.5494 1.5492 1.1089 1.1124 1.1055 1.1038 1.106 1.1043 1.1065 1.106 1.1061 1.1045 1.1192 1.1053 1.103 1.1031 1.1054 1.1196 1.4999 1.419 1.4191 1.4065 1.0943 1.4074 1.0927 1.4124 1.0928 1.4122 1.0928 -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 = 0.0001|-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 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 9 8 8 12 3 3 4 8 8 8 9 9 10 5 5 5 7 7 21 1 1 1 7 7 23 7 7 7 25 25 26 7 7 7 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 6 6 18 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 12 13 13 4 20 20 9 10 11 10 11 11 7 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 15 15 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 18 19 19 118.2541 114.7641 114.3124 112.3076 124.1731 117.923 117.9039 109.5104 110.4881 108.9971 106.5092 111.2069 110.1134 114.0529 109.7727 110.5591 108.0256 107.8298 106.2741 109.4834 105.747 109.0722 111.3131 110.9041 110.1691 110.3692 110.5749 111.1305 108.4445 107.5609 108.6631 110.4103 111.0792 111.2993 107.7894 108.2311 107.9007 113.4725 109.3982 110.2781 107.8168 108.4606 107.1973 110.2368 109.6544 113.275 107.7801 107.9179 107.798 124.3685 111.5511 124.0802 117.82 121.9962 120.1829 120.3176 118.5575 121.1248 120.1115 119.2187 120.6691 118.4095 122.0125 119.5779 118.5784 121.9497 119.4719 118.8421 118.7578 122.4 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-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|-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 = 0.0001|-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 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 14 14 14 9 9 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 3 3 4 4 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 2 2 14 14 17 17 14 14 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 14 14 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 23 24 2 15 7 21 22 7 21 22 31 32 33 31 32 33 34 35 36 34 35 36 18 19 18 19 5 21 22 5 21 22 5 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 6 19 6 19 6 18 6 -140.2918 99.6861 -18.773 2.6631 -177.5199 -120.6154 0.7534 117.6816 107.5403 -131.0908 -14.1626 -66.8884 172.6768 55.0139 65.9047 -54.5302 -172.1931 -51.6982 -170.2046 69.3342 175.2869 56.7805 -63.6808 0.0737 -180.015 -179.9116 -0.0002 61.8397 -60.492 -174.9628 -55.1757 -177.5074 68.0218 -176.2991 61.3692 -53.1017 69.4138 -174.0324 -50.9944 -171.0931 -54.5393 68.4987 -51.1115 65.4423 -171.5196 -61.2365 58.7538 179.5189 179.9078 -60.1019 60.6632 59.2214 179.2118 -60.0231 62.9524 -177.5235 -57.2694 -176.2201 -56.696 63.5581 -58.3995 61.1246 -178.6213 -177.9443 2.4083 1.8733 -177.7741 -179.7566 0.1236 -0.1025 179.7777 179.6746 -0.0042 0.0353 -179.6435 0.0739 -180.0059 -179.8032 0.117 0.0572 -179.9011 179.7312 -0.2271 179.9291 0.0211 0.0068 -179.9011 -179.9948 -0.0868 -0.0354 -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 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 0 260.1607999999998 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1.17434 0.81382 0.75840 0.47068 0.89928 0.78185 0.93590 -0.04244 0.21807 -0.24616 1.17437 0.81398 0.75353 0.56797 0.91836 0.74236 0.96076 0.03421 0.21044 0.16076 1.17437 0.81395 0.75383 0.57409 0.94158 0.74341 0.93622 0.06134 0.21437 0.08998 1.17436 0.81402 0.75396 0.56310 0.95052 0.74919 0.92692 0.12253 0.21317 0.09222 1.17436 0.81401 0.75385 0.55682 0.92124 0.74773 0.95787 0.06454 0.21155 0.15719 1.17440 0.81394 0.77213 0.35130 0.79336 0.83430 0.95121 -0.04050 0.21411 -0.22112 0.51554 0.26737 0.51470 0.27484 0.51612 0.25598 0.50574 0.22677 0.51545 0.27550 0.50944 0.23662 0.51580 0.27139 0.51514 0.26904 0.51501 0.26743 0.51408 0.25634 0.51718 0.28731 0.51546 0.26513 0.50764 0.19348 0.51690 0.24925 0.51484 0.25682 0.51629 0.28147 0.50847 0.21320 0.50843 0.20762 0.50565 0.20600 0.50579 0.20717 4.5093 -0.5022 0.3672 4.5521 -145.5092 -116.7575 -119.8243 -3.9401 10.1561 2.7414 -18.1455 10.6062 7.5394 -3.9401 10.1561 2.7414 213.6276 -16.7976 -42.1731 -11.1460 -17.7334 -63.4476 -5.3729 -7.0347 -9.1211 6.2917 -10811.8179 -643.1945 -1460.2351 355.2842 732.4251 466.7056 -138.4601 486.2745 -122.5584 -1577.8573 -1844.1915 -352.2803 -38.8483 146.2621 146.8904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:10,11,12,13,16,17,18,19,8,9,15,20,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:40OO1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s7;s5;s5;s1s2;s14;s15;s15;s16;s17;s6s18s19;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339928 0.000000 7.333280 7.052059 0.000000 6.942930 7.403585 2.280834 0.000000 3.758926 4.170123 10.042406 9.868675 0.000000 6.454985 6.543360 1.290440 1.290694 9.314373 0.000000 2.483720 4.136341 9.641884 9.044361 2.558554 8.700366 0.000000 3.047704 4.278255 9.533625 9.050581 1.483730 8.659064 1.565620 0.000000 1.499576 2.822448 8.794412 8.438181 3.049678 7.946328 1.541971 2.537987 0.000000 3.810183 5.113337 11.104039 10.539956 3.009146 10.182697 1.549425 2.559299 2.477146 0.000000 2.879908 5.050282 9.504352 8.554062 3.885357 8.427265 1.549155 2.535759 2.550639 2.539966 0.000000 3.958553 3.715181 9.255113 9.351840 1.477228 8.670587 3.647965 2.493969 3.689521 4.363750 4.878237 0.000000 5.175110 5.582447 11.425344 11.220636 1.476095 10.699880 3.530334 2.486707 4.313526 3.455387 4.746898 2.452840 0.000000 1.388658 1.256039 6.478458 6.495951 4.236471 5.782042 3.671625 3.909075 2.479645 4.905204 4.248319 3.961316 5.710231 0.000000 2.389236 2.436981 5.019254 5.017389 5.410595 4.282862 4.793570 4.914276 3.793822 6.168987 5.004342 4.969105 6.876906 1.499948 0.000000 3.691117 2.874308 4.180991 4.803622 6.294047 3.780333 6.056373 6.030407 4.972470 7.379064 6.392442 5.571726 7.737802 2.500050 1.419046 0.000000 2.763881 3.710686 4.806180 4.179824 5.991631 3.781619 4.966038 5.167095 4.258390 6.427482 4.730515 5.744257 7.408550 2.553325 1.419117 2.460183 0.000000 4.839982 4.280262 2.775303 3.653161 7.514676 2.497323 7.211499 7.145595 6.223351 8.603610 7.348485 6.751256 8.939881 3.802507 2.450936 1.406532 2.842559 0.000000 4.171174 4.884352 3.652117 2.773113 7.262212 2.496023 6.317864 6.429506 5.665322 7.797878 5.949868 6.895721 8.655408 3.837176 2.449212 2.838642 1.407395 2.475211 0.000000 5.001850 5.083521 2.382773 2.382747 7.913727 1.487964 7.295726 7.291372 6.484729 8.759750 7.134162 7.312710 9.326433 4.294156 2.794899 2.421491 2.424140 1.412423 1.412171 0.000000 2.671734 3.938092 8.532261 8.044147 2.131761 7.657677 2.180685 1.108935 2.754856 3.504938 2.756833 2.495541 3.290578 3.383145 4.133720 5.224474 4.310444 6.240062 5.493034 6.328278 0.000000 3.987876 5.379517 10.251609 9.605046 2.144332 9.324499 2.180634 1.112414 3.487497 2.841297 2.686066 3.224615 2.517580 4.939411 5.824912 6.970736 5.895386 8.001106 7.078489 8.023252 1.777242 0.000000 2.090614 3.327879 9.162016 8.752351 4.028972 8.297972 2.199764 3.513697 1.105500 2.678840 2.860247 4.738081 5.173371 3.017116 4.248709 5.419006 4.635349 6.637156 6.009960 6.859456 3.795669 4.348985 0.000000 2.132821 2.381928 9.020009 8.925038 2.642498 8.296536 2.193339 2.714917 1.103831 2.791634 3.510871 3.092841 3.909999 2.550808 4.026170 4.979115 4.794045 6.328413 6.182897 6.811188 3.008158 3.762241 1.811647 0.000000 4.652754 6.081098 11.821205 11.133231 3.349779 10.856077 2.194769 2.815094 3.457709 1.106035 2.781046 4.805308 3.402840 5.805080 6.985507 8.227490 7.119396 9.402213 8.443795 9.471607 3.826514 2.647950 3.713587 3.798538 0.000000 4.148849 4.940415 11.382299 11.026602 2.658347 10.553315 2.196125 2.797238 2.715659 1.104346 3.506407 3.961682 2.970125 5.004690 6.391676 7.467940 6.870521 8.770922 8.265307 9.094919 3.793153 3.224427 2.998397 2.572469 1.793262 0.000000 4.066513 5.430194 11.363745 10.743104 4.034778 10.419398 2.204799 3.531971 2.729667 1.106498 2.799378 5.311233 4.528458 5.196869 6.441014 7.676599 6.645941 8.887353 8.008350 9.006065 4.358221 3.841699 2.460541 3.184992 1.784980 1.796101 0.000000 3.923888 6.031578 10.327110 9.264940 4.167069 9.221841 2.195065 2.801082 3.511176 2.774947 1.106046 5.288796 4.723690 5.261300 5.978499 7.354003 5.626418 8.265815 6.764885 7.985376 3.159399 2.488016 3.843841 4.359976 2.556741 3.789568 3.129985 0.000000 3.171104 5.355117 9.745551 8.731119 4.739543 8.646127 2.203591 3.513438 2.788585 2.807318 1.106074 5.746963 5.604139 4.549301 5.287330 6.690348 4.957285 7.627389 6.153376 7.372148 3.761489 3.729010 2.652091 3.838078 3.152890 3.823590 2.612264 1.787250 0.000000 2.572708 4.845083 8.550799 7.521350 4.184389 7.443679 2.205162 2.766688 2.845831 3.512162 1.104472 4.894807 5.201930 3.854295 4.317442 5.710483 3.844940 6.536044 4.978232 6.203555 2.526737 2.987227 3.288074 3.810228 3.794679 4.368341 3.823829 1.790963 1.787242 0.000000 4.555604 4.469032 9.178078 9.233727 2.179863 8.603133 4.274993 2.873640 4.511500 5.106190 5.283626 1.119181 2.817958 4.550922 5.299415 5.840010 5.934197 6.866273 6.947697 7.341199 2.628365 3.333081 5.602329 4.075838 5.383591 4.828648 6.109681 5.563674 6.257776 5.153845 0.000000 4.768708 4.076582 9.878976 10.170106 2.118619 9.399356 4.447352 3.430586 4.355753 4.901417 5.803116 1.105318 2.661166 4.609587 5.682709 6.114585 6.610298 7.330417 7.751785 8.044114 3.578906 4.116979 5.312118 3.542836 5.364712 4.271529 5.814814 6.213017 6.606881 5.911498 1.797583 0.000000 3.199411 2.688281 8.281268 8.456831 2.127956 7.718562 3.581705 2.728101 3.223311 4.528696 4.737702 1.102991 3.404472 2.951976 3.937815 4.492454 4.833783 5.710249 5.984430 6.332650 2.438570 3.669485 4.254897 2.634086 5.155376 4.221292 5.337435 5.349178 5.511967 4.611175 1.803036 1.777424 0.000000 5.417826 6.108309 12.070116 11.719775 2.126497 11.270472 3.362302 2.694117 4.363700 2.878046 4.478940 3.406874 1.103056 6.156625 7.375868 8.359013 7.803883 9.576975 9.094129 9.881112 3.701155 2.501394 5.063019 4.115279 2.584106 2.467030 3.907444 4.310357 5.235991 5.132094 3.834429 3.658055 4.232991 0.000000 5.790824 5.792533 11.903737 11.882906 2.120961 11.267721 4.341076 3.425168 4.870695 4.110320 5.685403 2.682185 1.105430 6.144510 7.376514 8.102241 8.070092 9.350664 9.323368 9.878980 4.166084 3.604894 5.676957 4.246347 4.165631 3.368513 5.101065 5.741521 6.471157 6.157629 3.152217 2.412183 3.657433 1.784209 0.000000 5.759224 6.257587 11.573682 11.313554 2.176798 10.845501 4.182338 2.881358 5.098230 4.285955 5.173560 2.797451 1.119608 6.282922 7.291003 8.124329 7.719411 9.228193 8.872392 9.542944 3.475520 2.594983 6.026086 4.794164 4.053118 3.974503 5.385827 4.996999 6.136922 5.499013 2.703294 3.092817 3.828660 1.797263 1.797804 0.000000 4.027744 2.525540 4.860781 5.785720 6.204384 4.676715 6.271547 6.195876 5.083694 7.469981 6.846029 5.358341 7.612046 2.667334 2.166989 1.094298 3.440822 2.183350 3.932542 3.426375 5.495255 7.204665 5.539955 4.855993 8.369882 7.398265 7.790753 7.819211 7.161943 6.292540 5.719137 5.714974 4.270304 8.290157 7.829891 8.061488 0.000000 2.400016 4.018577 5.781850 4.849937 5.665522 4.670624 4.277785 4.636406 3.787942 5.729758 3.798838 5.681161 7.024171 2.765656 2.172940 3.443963 1.092667 3.935040 2.177956 3.423912 3.867304 5.261687 4.114611 4.529492 6.347298 6.310787 5.904795 4.666983 3.982538 2.880283 5.897423 6.626274 4.893397 7.288314 7.783395 7.339341 4.330736 0.000000 5.828266 4.963856 2.429517 3.974031 8.308790 2.692866 8.189786 8.061393 7.156338 9.551907 8.403055 7.420678 9.709153 4.690211 3.454135 2.191385 3.934909 1.092806 3.453603 2.170930 7.159931 8.933869 7.569378 7.158273 10.370152 9.647305 9.849278 9.320400 8.691405 7.605959 7.506217 7.894257 6.385103 10.406583 10.040292 9.984089 2.551500 5.027507 0.000000 4.839880 5.860737 3.970113 2.424059 7.907227 2.688991 6.776093 6.926718 6.293632 8.253258 6.168550 7.651118 9.248125 4.740417 3.452665 3.930992 2.191546 3.452916 1.092843 2.169587 5.994080 7.447627 6.589271 6.933269 8.809556 8.832281 8.427306 6.882900 6.322813 5.142646 7.637578 8.571614 6.811936 9.619542 9.997191 9.403673 5.025081 2.543079 4.335283 0.000000 0.7366341 0.1282899 0.1217220 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= 226 227 227 227 227 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12880 NPrTT= 65460 LenC2= 10869 LenP2D= 34379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.06D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.042319174322 -954.136314015360 -0.093994841038 -952.290982953248 1.845331062112 -954.325721523186 -2.034738569938 -953.122020473149 1.203701050038 -954.523879051055 -1.401858577906 -954.553981290197 -0.030102239142 -954.561274208652 -0.007292918454 -954.563443834211 -0.002169625559 -954.564394268079 -0.000950433869 -954.564494087221 -0.000099819142 -954.564525065235 -0.000030978014 -954.564530982058 -0.000005916823 -954.564335104723 0.000195877335 -954.564334057993 0.000001046730 -954.564335651776 -0.000001593783 -954.564335678025 -0.000000026249 -954.564335834263 -0.000000156238 -954.564335876650 -0.000000042386 -954.564335878626 -0.000000001976 -954.564335878690 -0.000000000064 -954.564335878737 -0.000000000047 -954.564335879 22 9.511235252308e+02 -5.355831559269e+03 1.886420573879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77411024e+00 -1.97592107e-01 1.44467677e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 7 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 -0.003008990 0.003450450 0.011922203 0.014491360 -0.003466349 -0.065871151 -0.062299945 -0.015065963 -0.072299115 -0.019894808 0.005951860 0.094207965 -0.005532168 -0.022095778 -0.004765055 0.068440085 0.007585010 -0.018253917 -0.000852685 -0.000356677 0.004984705 0.002469802 0.011474613 -0.000536559 0.005139208 0.002887618 0.002543764 0.004952156 -0.000447042 -0.006806677 -0.003296133 0.001172070 0.002299321 0.000474917 0.018749680 0.000231687 0.003069176 0.016807193 0.001385777 -0.025388834 0.003039983 0.049162152 0.010226798 0.000610152 -0.008112772 -0.000041261 -0.000972865 -0.009670699 0.005018603 0.001445210 0.011081394 -0.011101447 -0.002313912 -0.009092382 -0.005250678 0.000606212 0.012681496 0.006573727 0.000755871 -0.001865244 0.001535402 0.000596312 -0.002616013 0.002787290 0.000104687 -0.000517029 0.007224306 -0.000826721 0.000637621 0.001505617 -0.001105872 0.002434972 0.002825167 -0.006276251 0.003777859 0.000249691 0.001068652 -0.003537230 -0.002045981 0.005662468 0.005690795 0.005237824 -0.005799332 0.001765644 0.000179858 0.005658556 0.004621654 -0.004183834 -0.002683401 -0.000620834 -0.001707189 -0.011456083 0.000062805 0.002746479 -0.000512128 -0.002463184 0.002926685 -0.004015178 -0.000481277 0.000857427 -0.000618517 0.001716522 0.001076969 0.000089193 -0.002155969 -0.004592264 -0.009546107 -0.001029604 0.001050464 0.000225919 0.001448538 -0.001371554 -0.000291153 -0.002201938 0.000313045 0.000264560 0.002402718 -0.000804288 -0.000356940 -0.002162944 0.094207965 0.016965495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -954.587630020478 -954.587776401913 -0.000146381435 -954.587776294988 0.000000106925 -954.587745855567 0.000030439421 -954.587739246133 0.000006609434 -954.587746467929 -0.000007221796 -954.587746310271 0.000000157658 -954.587746404799 -0.000000094527 -954.587746716664 -0.000000311866 -954.587746716857 -0.000000000192 -954.587746716974 -0.000000000117 -954.587746716990 -0.000000000016 -954.587746717 12 9.500585630589e+02 -5.307684162350e+03 1.863033837840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819516 -18.809404 -18.809334 -18.775207 -14.219767 -13.991578 -10.046783 -9.989816 -9.959502 -9.954846 -9.949799 -9.949515 -9.946737 -9.945390 -9.923671 -9.922312 -9.913653 -9.909946 -9.890173 -9.889426 -1.118709 -1.020606 -0.963541 -0.944868 -0.836114 -0.830460 -0.762731 -0.748873 -0.718909 -0.679835 -0.641897 -0.639034 -0.631030 -0.624190 -0.589561 -0.568394 -0.541543 -0.532889 -0.507802 -0.485957 -0.483694 -0.477347 -0.462296 -0.443624 -0.437544 -0.431667 -0.426144 -0.423351 -0.414528 -0.410093 -0.409358 -0.396757 -0.387056 -0.376979 -0.366079 -0.362129 -0.353750 -0.347957 -0.344132 -0.340825 -0.333448 -0.327339 -0.319888 -0.316882 -0.298908 -0.292963 -0.287856 -0.278619 -0.270673 -0.268645 -0.265039 -0.263434 -0.247651 -0.245007 -0.161339 -0.151387 -0.094090 -0.075448 -0.013772 0.034509 0.050906 0.062497 0.079352 0.080941 0.092082 0.097209 0.099275 0.104833 0.108977 0.114675 0.120983 0.124369 0.126842 0.130955 0.138759 0.141750 0.144065 0.151056 0.156324 0.160336 0.167439 0.170556 0.172912 0.175796 0.179502 0.190170 0.193606 0.197572 0.205544 0.211601 0.214077 0.225120 0.230669 0.234849 0.236031 0.245484 0.249098 0.260857 0.267883 0.272746 0.285491 0.289217 0.300418 0.303497 0.306232 0.309709 0.314065 0.323878 0.326714 0.332417 0.335697 0.345648 0.348861 0.355780 0.363285 0.365488 0.368002 0.375480 0.383902 0.384662 0.387338 0.391197 0.400379 0.410243 0.420305 0.425412 0.444511 0.460041 0.463243 0.469876 0.478891 0.486692 0.499056 0.509534 0.534472 0.535683 0.541648 0.554973 0.570846 0.586208 0.598463 0.598682 0.621154 0.636413 0.659699 0.660598 0.666094 0.672362 0.691614 0.722990 0.736724 0.762676 0.770610 0.800514 0.819733 0.822893 0.837938 0.858022 0.865047 0.880786 0.894431 0.912359 0.926606 0.934922 0.938012 0.952213 0.961780 0.984038 0.992226 1.011285 1.015234 1.025933 1.030463 1.049583 1.073965 1.086734 1.104755 1.107700 1.117609 1.143750 1.153085 1.168665 1.195107 1.204418 1.223948 1.233938 1.266632 1.281947 1.284571 1.307506 1.326314 1.347570 1.371643 1.380330 1.441102 1.478871 1.535609 1.712742 1.734536 1.782890 22.240199 22.456436 22.469633 22.537045 22.538788 22.552427 22.595937 22.612316 22.626121 22.637322 22.641296 22.671658 22.690245 22.742650 31.332604 31.525348 41.439813 41.513242 41.544849 41.555823 29.115460 29.116659 29.116887 29.116834 22.046811 22.050410 15.956155 15.954798 15.953494 15.957601 15.953987 15.954187 15.954126 15.954195 15.959826 15.958066 15.957800 15.957694 15.956344 15.956253 2.499423 2.487607 2.820314 2.803874 1.733971 1.583322 1.738494 1.534836 1.644623 1.848338 1.720804 1.419074 1.481081 1.358803 1.537502 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2.331315 2.013254 1.842782 1.818831 1.959861 2.221263 2.189388 2.579533 2.100818 2.538963 2.231163 2.234964 2.191379 3.013221 2.224229 2.455008 2.211542 2.219730 2.361672 2.078262 2.434772 2.508726 2.394837 2.441292 2.520897 2.376002 2.360987 2.569192 2.557787 2.530254 2.649979 2.585038 2.672390 2.767181 2.887085 2.662949 2.840713 2.994923 2.918305 3.018856 2.979059 2.994804 2.877777 2.982402 2.705510 2.722420 2.865728 2.775559 2.791719 2.738634 2.854244 2.768225 2.666549 2.631917 2.686749 2.682022 2.617735 2.699076 2.749939 2.837980 2.845480 2.842248 2.890792 2.730854 2.859650 3.127635 3.271299 3.438094 3.043942 3.995906 4.829393 5.075154 5.359751 5.349230 57.409702 57.409849 57.407837 57.390270 57.405073 57.402908 57.397555 57.400068 57.391260 57.399297 57.398690 57.379805 57.396496 57.382649 80.066832 80.071758 105.851754 105.847506 105.838736 105.839275 9.500585630589D+02 PT5563.500S 2018-04-20T11:24:55.000+02:00 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 O O O O N N 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 -0.274650 -0.225677 -0.178871 -0.179338 -0.112065 0.040334 0.404348 -0.428459 -0.395754 -0.773977 -0.749454 -0.687555 -0.647315 0.196782 0.236260 -0.336753 -0.303145 -0.360002 -0.359160 0.356873 0.217092 0.210452 0.227893 0.267488 0.209040 0.253935 0.212808 0.215818 0.217562 0.229585 0.195510 0.219409 0.298884 0.233846 0.228343 0.202239 0.278335 0.283952 0.288345 0.287040 0.00000 -13.99158 -10.04678 -9.98982 -9.95950 -9.95485 -9.94980 -9.94952 -9.94674 -9.94539 -9.92367 -9.92231 -9.91365 -9.90995 -9.89017 -9.88943 -1.11871 -1.02061 -0.96354 -0.94487 -0.83611 -0.83046 -0.76273 -0.74887 -0.71891 -0.67983 -0.64190 -0.63903 -0.63103 -0.62419 -0.58956 -0.56839 -0.54154 -0.53289 -0.50780 -0.48596 -0.48369 -0.47735 -0.46230 -0.44362 -0.43754 -0.43167 -0.42614 -0.42335 -0.41453 -0.41009 -0.40936 -0.39676 -0.38706 -0.37698 -0.36608 -0.36213 -0.35375 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0.24159 1.17425 0.81426 0.72319 0.71145 0.92211 0.91688 0.86701 0.22177 0.22587 0.14965 1.17430 0.81432 0.73344 0.70414 0.87814 0.93173 0.86307 0.17387 0.21287 0.15961 1.17431 0.81433 0.73447 0.69547 0.82683 0.90007 0.94492 0.11798 0.19568 0.23725 1.17459 0.81388 0.80397 0.22762 0.89032 0.75342 0.81300 0.06362 0.15622 0.10182 1.17438 0.81385 0.75724 0.49157 0.89275 0.78847 0.91591 -0.06004 0.18245 -0.19330 1.17440 0.81399 0.75451 0.57629 0.91129 0.75852 0.93714 0.02862 0.20904 0.16034 1.17439 0.81397 0.75404 0.58094 0.93570 0.75392 0.91748 0.07362 0.19768 0.11113 1.17438 0.81403 0.75507 0.56769 0.94745 0.75884 0.90944 0.12220 0.19602 0.10726 1.17438 0.81403 0.75512 0.55991 0.91480 0.76688 0.93392 0.06495 0.21178 0.15022 1.17443 0.81398 0.77227 0.35985 0.78186 0.83749 0.94304 -0.06960 0.17808 -0.17942 0.51418 0.26708 0.51409 0.27972 0.51447 0.26288 0.50556 0.22081 0.51047 0.28156 0.50831 0.24462 0.51063 0.28003 0.51030 0.27866 0.51038 0.27593 0.51051 0.26520 0.50971 0.29877 0.51311 0.26313 0.51530 0.22825 0.51602 0.24731 0.51345 0.26099 0.50945 0.29579 0.50798 0.20916 0.50994 0.21075 0.50584 0.20298 0.50600 0.20462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N 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 -0.297784 -0.247999 -0.200663 -0.201903 -0.110231 0.027581 0.347900 -0.412917 -0.338084 -0.749639 -0.726440 -0.645492 -0.641299 0.201548 0.236716 -0.324136 -0.312882 -0.352384 -0.346002 0.388037 0.218734 0.206196 0.222649 0.273630 0.207965 0.247069 0.209340 0.211047 0.213689 0.224288 0.191519 0.223765 0.256453 0.236677 0.225563 0.194764 0.282858 0.279307 0.291175 0.289386 0.00000 2.12162682e+00 -2.84189700e-01 2.87862093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3926 -0.7223 0.7317 5.4898 -145.7512 -119.4000 -118.6910 -6.9744 8.7367 4.0846 -17.8038 8.5474 9.2564 -6.9744 8.7367 4.0846 260.2370 -21.6121 -28.9473 -10.9592 1.9575 -43.9095 -7.7944 -10.5353 -1.9234 7.7732 -11046.1606 -830.3698 -1346.7970 199.0616 419.4950 394.4358 -45.1372 221.0629 -48.6208 -1643.2325 -1804.0951 -373.0898 25.2535 88.4603 90.0304 0 -954.5877467 5.347E-9 2.892E-5 -13.2366605,6.3547861,6.8818744,-5.1853188,6.4955281,3.0368079 C01 [X(C14H20N2O4)] 2.1216268 -0.2841897 0.2878621 @ 0.000077648 0.000080142 -0.000071954 -0.000020423 0.000022329 0.000042819 -0.000004380 -0.000015458 -0.000032972 0.000008355 -0.000026122 0.000023465 0.000026927 0.000010357 0.000027078 0.000010162 0.000057112 0.000001712 -0.000039749 0.000009006 -0.000025571 0.000029142 0.000023662 -0.000031854 -0.000000903 -0.000079457 0.000056800 0.000096502 0.000018452 0.000013871 0.000006917 -0.000010855 0.000000223 -0.000009478 0.000003856 -0.000041672 -0.000070525 0.000021375 0.000010774 -0.000078212 -0.000035260 -0.000007585 0.000014975 0.000018020 -0.000065147 -0.000016765 -0.000012460 -0.000011349 -0.000003217 -0.000003746 0.000053569 0.000024772 0.000016132 -0.000030673 0.000032350 -0.000009695 0.000023093 -0.000107293 -0.000037359 0.000019181 0.000001608 0.000006790 0.000012555 -0.000000308 0.000005657 0.000038426 0.000028339 -0.000002429 0.000003225 -0.000003738 0.000006704 0.000000272 -0.000005222 0.000003533 -0.000002547 -0.000007210 0.000003926 0.000003737 -0.000017702 -0.000001157 -0.000007260 -0.000006625 0.000002979 0.000004515 -0.000007766 0.000000845 -0.000000317 -0.000009245 -0.000002896 0.000018382 0.000003235 -0.000007539 0.000003185 0.000006070 -0.000006209 -0.000009627 0.000035666 -0.000031025 0.000007565 0.000007516 -0.000006662 -0.000002025 0.000002216 -0.000001903 -0.000003584 0.000008641 -0.000017907 0.000002259 0.000009623 0.000004172 0.000005147 -0.000001062 0.000000008 -0.000025650 -0.000005357 -0.000014937 0.000009601 -0.000015483 0.000008021 -0.000011668 260.1607999999998 AuxInfo=1/0/N:10,11,12,13,16,17,18,19,8,9,15,20,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:40OO1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s7;s5;s5;s1s2;s14;s15;s15;s16;s17;s6s18s19;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000299094 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:10,11,12,13,16,17,18,19,8,9,15,20,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:40OO1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s7;s5;s5;s1s2;s14;s15;s15;s16;s17;s6s18s19;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8229.inp" -scrdir="/scratch/" chk=000299094-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 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| 0.000350 0.000078 0.086600 0.026908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.832209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.0040089434 240 560 240 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:10,11,12,13,16,17,18,19,8,9,15,20,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:40OO1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s7;s5;s5;s1s2;s14;s15;s15;s16;s17;s6s18s19;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339928 0.000000 7.333280 7.052059 0.000000 6.942930 7.403585 2.280834 0.000000 3.758926 4.170124 10.042407 9.868676 0.000000 6.454985 6.543360 1.290440 1.290694 9.314373 0.000000 2.483720 4.136341 9.641884 9.044361 2.558554 8.700366 0.000000 3.047704 4.278255 9.533625 9.050581 1.483730 8.659063 1.565620 0.000000 1.499576 2.822449 8.794413 8.438182 3.049679 7.946328 1.541971 2.537988 0.000000 3.810183 5.113336 11.104039 10.539956 3.009146 10.182697 1.549425 2.559300 2.477146 0.000000 2.879908 5.050282 9.504352 8.554062 3.885357 8.427264 1.549155 2.535759 2.550639 2.539966 0.000000 3.958554 3.715182 9.255113 9.351841 1.477228 8.670588 3.647965 2.493969 3.689522 4.363750 4.878238 0.000000 5.175110 5.582447 11.425344 11.220636 1.476095 10.699879 3.530334 2.486707 4.313525 3.455387 4.746897 2.452840 0.000000 1.388658 1.256039 6.478458 6.495950 4.236472 5.782041 3.671625 3.909075 2.479646 4.905204 4.248319 3.961317 5.710230 0.000000 2.389236 2.436981 5.019255 5.017389 5.410596 4.282862 4.793570 4.914276 3.793823 6.168986 5.004342 4.969106 6.876906 1.499948 0.000000 3.691116 2.874308 4.180992 4.803622 6.294047 3.780333 6.056373 6.030407 4.972470 7.379063 6.392442 5.571727 7.737802 2.500050 1.419045 0.000000 2.763880 3.710685 4.806181 4.179825 5.991631 3.781619 4.966038 5.167094 4.258389 6.427482 4.730514 5.744258 7.408550 2.553325 1.419117 2.460182 0.000000 4.839982 4.280261 2.775304 3.653162 7.514676 2.497323 7.211499 7.145595 6.223351 8.603609 7.348484 6.751256 8.939881 3.802507 2.450936 1.406532 2.842559 0.000000 4.171173 4.884352 3.652117 2.773113 7.262212 2.496023 6.317864 6.429507 5.665323 7.797878 5.949868 6.895722 8.655408 3.837176 2.449212 2.838642 1.407395 2.475211 0.000000 5.001849 5.083521 2.382773 2.382747 7.913727 1.487964 7.295726 7.291371 6.484729 8.759750 7.134162 7.312710 9.326432 4.294155 2.794899 2.421491 2.424140 1.412423 1.412171 0.000000 2.671734 3.938092 8.532261 8.044147 2.131761 7.657677 2.180684 1.108934 2.754856 3.504937 2.756833 2.495542 3.290578 3.383145 4.133721 5.224474 4.310443 6.240062 5.493034 6.328278 0.000000 3.987876 5.379517 10.251610 9.605046 2.144332 9.324499 2.180633 1.112414 3.487497 2.841297 2.686066 3.224615 2.517580 4.939411 5.824912 6.970736 5.895386 8.001106 7.078489 8.023252 1.777242 0.000000 2.090614 3.327879 9.162016 8.752350 4.028973 8.297971 2.199765 3.513698 1.105500 2.678841 2.860247 4.738081 5.173372 3.017115 4.248708 5.419005 4.635348 6.637155 6.009959 6.859455 3.795669 4.348986 0.000000 2.132821 2.381927 9.020009 8.925038 2.642499 8.296536 2.193340 2.714917 1.103831 2.791634 3.510871 3.092841 3.909999 2.550807 4.026169 4.979114 4.794044 6.328412 6.182897 6.811187 3.008158 3.762242 1.811647 0.000000 4.652754 6.081098 11.821206 11.133231 3.349780 10.856077 2.194769 2.815094 3.457709 1.106035 2.781046 4.805308 3.402839 5.805080 6.985507 8.227489 7.119395 9.402213 8.443795 9.471607 3.826514 2.647950 3.713587 3.798539 0.000000 4.148849 4.940415 11.382299 11.026602 2.658347 10.553315 2.196125 2.797238 2.715659 1.104346 3.506406 3.961682 2.970124 5.004690 6.391676 7.467940 6.870521 8.770922 8.265307 9.094918 3.793152 3.224426 2.998398 2.572470 1.793262 0.000000 4.066512 5.430193 11.363745 10.743104 4.034778 10.419397 2.204800 3.531972 2.729666 1.106498 2.799379 5.311233 4.528458 5.196868 6.441014 7.676598 6.645940 8.887352 8.008350 9.006064 4.358220 3.841699 2.460541 3.184992 1.784981 1.796101 0.000000 3.923888 6.031578 10.327111 9.264940 4.167070 9.221841 2.195065 2.801082 3.511176 2.774947 1.106046 5.288796 4.723690 5.261300 5.978500 7.354003 5.626418 8.265815 6.764886 7.985376 3.159399 2.488016 3.843841 4.359977 2.556741 3.789567 3.129985 0.000000 3.171104 5.355116 9.745551 8.731118 4.739543 8.646126 2.203591 3.513438 2.788584 2.807318 1.106074 5.746963 5.604138 4.549300 5.287330 6.690347 4.957285 7.627388 6.153376 7.372147 3.761488 3.729010 2.652090 3.838078 3.152891 3.823589 2.612264 1.787250 0.000000 2.572708 4.845083 8.550799 7.521349 4.184389 7.443679 2.205162 2.766689 2.845831 3.512162 1.104472 4.894808 5.201930 3.854295 4.317442 5.710483 3.844940 6.536044 4.978233 6.203555 2.526737 2.987227 3.288074 3.810228 3.794679 4.368341 3.823829 1.790964 1.787242 0.000000 4.555604 4.469033 9.178078 9.233727 2.179863 8.603132 4.274993 2.873640 4.511500 5.106191 5.283626 1.119180 2.817958 4.550921 5.299415 5.840010 5.934197 6.866272 6.947697 7.341198 2.628365 3.333081 5.602329 4.075838 5.383591 4.828648 6.109681 5.563675 6.257776 5.153845 0.000000 4.768708 4.076583 9.878976 10.170106 2.118619 9.399355 4.447352 3.430586 4.355753 4.901418 5.803116 1.105318 2.661167 4.609588 5.682709 6.114585 6.610298 7.330417 7.751785 8.044113 3.578906 4.116980 5.312119 3.542836 5.364712 4.271529 5.814814 6.213018 6.606881 5.911498 1.797583 0.000000 3.199411 2.688281 8.281268 8.456831 2.127956 7.718561 3.581704 2.728101 3.223311 4.528696 4.737702 1.102992 3.404472 2.951976 3.937814 4.492453 4.833782 5.710249 5.984430 6.332649 2.438570 3.669485 4.254897 2.634086 5.155376 4.221292 5.337434 5.349178 5.511967 4.611175 1.803036 1.777424 0.000000 5.417825 6.108309 12.070116 11.719775 2.126497 11.270471 3.362301 2.694116 4.363699 2.878046 4.478940 3.406874 1.103055 6.156625 7.375867 8.359012 7.803882 9.576974 9.094129 9.881111 3.701154 2.501394 5.063019 4.115279 2.584106 2.467030 3.907444 4.310357 5.235991 5.132094 3.834429 3.658055 4.232991 0.000000 5.790824 5.792534 11.903738 11.882906 2.120961 11.267720 4.341076 3.425168 4.870695 4.110320 5.685403 2.682185 1.105430 6.144511 7.376514 8.102241 8.070091 9.350663 9.323368 9.878980 4.166084 3.604893 5.676957 4.246348 4.165631 3.368513 5.101065 5.741521 6.471156 6.157629 3.152218 2.412183 3.657434 1.784209 0.000000 5.759224 6.257587 11.573682 11.313554 2.176797 10.845500 4.182337 2.881358 5.098230 4.285955 5.173559 2.797451 1.119608 6.282922 7.291004 8.124329 7.719410 9.228192 8.872393 9.542944 3.475520 2.594983 6.026086 4.794165 4.053118 3.974503 5.385827 4.996999 6.136921 5.499013 2.703295 3.092818 3.828661 1.797262 1.797804 0.000000 4.027745 2.525540 4.860782 5.785721 6.204384 4.676715 6.271547 6.195876 5.083694 7.469981 6.846029 5.358342 7.612046 2.667334 2.166989 1.094299 3.440822 2.183351 3.932542 3.426375 5.495255 7.204665 5.539955 4.855993 8.369882 7.398265 7.790752 7.819212 7.161943 6.292541 5.719136 5.714974 4.270303 8.290157 7.829892 8.061489 0.000000 2.400015 4.018577 5.781851 4.849938 5.665522 4.670624 4.277785 4.636406 3.787942 5.729757 3.798837 5.681161 7.024170 2.765655 2.172939 3.443962 1.092667 3.935039 2.177956 3.423912 3.867303 5.261687 4.114610 4.529491 6.347297 6.310786 5.904794 4.666983 3.982537 2.880282 5.897422 6.626273 4.893396 7.288313 7.783394 7.339341 4.330736 0.000000 5.828266 4.963856 2.429517 3.974031 8.308790 2.692866 8.189786 8.061393 7.156338 9.551907 8.403055 7.420678 9.709153 4.690211 3.454136 2.191386 3.934909 1.092807 3.453604 2.170929 7.159931 8.933869 7.569378 7.158273 10.370152 9.647305 9.849277 9.320401 8.691404 7.605959 7.506216 7.894257 6.385102 10.406582 10.040292 9.984089 2.551501 5.027506 0.000000 4.839880 5.860737 3.970113 2.424059 7.907227 2.688990 6.776093 6.926718 6.293633 8.253258 6.168550 7.651118 9.248125 4.740417 3.452665 3.930992 2.191546 3.452916 1.092843 2.169588 5.994081 7.447627 6.589270 6.933269 8.809557 8.832280 8.427305 6.882900 6.322812 5.142646 7.637578 8.571614 6.811936 9.619541 9.997191 9.403674 5.025082 2.543080 4.335283 0.000000 C14H20N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:10,11,12,13,16,17,18,19,8,9,15,20,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:40OO1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s7;s5;s5;s1s2;s14;s15;s15;s16;s17;s6s18s19;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7366341 0.1282899 0.1217220 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= 12880 NPrTT= 65460 LenC2= 10869 LenP2D= 34379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.06D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 228 228 228 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.047471327067 -954.151369078518 -0.103897751451 -952.348963987594 1.802405090924 -954.318699878871 -1.969735891277 -953.218687757232 1.100012121639 -954.546628688718 -1.327940931487 -954.569965272104 -0.023336583386 -954.577288015629 -0.007322743525 -954.585775772510 -0.008487756881 -954.587416846676 -0.001641074166 -954.587582850761 -0.000166004085 -954.587629519907 -0.000046669146 -954.587636313690 -0.000006793783 -954.587698164203 -0.000061850513 -954.587692999597 0.000005164606 -954.587699084635 -0.000006085038 -954.587699034372 0.000000050263 -954.587699104797 -0.000000070426 -954.587699359567 -0.000000254769 -954.587699366885 -0.000000007318 -954.587699367404 -0.000000000519 -954.587699367424 -0.000000000020 -954.587699367447 -0.000000000023 -954.587699367 23 9.500587626759e+02 -5.307684946465e+03 1.863034475478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208086. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.15D+02 1.23D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 5.39D+02 5.53D+00. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.36D+00 1.23D-01. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 8.75D-04 3.19D-03. 72 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.00D-07 3.02D-05. 10 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.82D-11 8.63D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 3.29D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 564 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.240 -6.401 178.391 -20.721 -17.693 126.926 420.869 -19.669 400.682 -51.260 -87.881 229.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3315.700S 2018-04-20T11:38:54.000+02:00 -18.81951 -18.80940 -18.80933 -18.77520 -14.21976 -13.99159 -10.04677 -9.98980 -9.95949 -9.95484 -9.94979 -9.94950 -9.94672 -9.94538 -9.92367 -9.92231 -9.91366 -9.90995 -9.89017 -9.88944 -1.11870 -1.02060 -0.96354 -0.94486 -0.83612 -0.83045 -0.76272 -0.74887 -0.71890 -0.67983 -0.64189 -0.63904 -0.63103 -0.62419 -0.58955 -0.56839 -0.54154 -0.53288 -0.50780 -0.48596 -0.48369 -0.47734 -0.46229 -0.44362 -0.43754 -0.43166 -0.42615 -0.42335 -0.41452 -0.41009 -0.40935 -0.39676 -0.38705 -0.37697 -0.36607 -0.36213 -0.35374 -0.34796 -0.34413 -0.34082 -0.33345 -0.32734 -0.31988 -0.31688 -0.29891 -0.29296 -0.28785 -0.27861 -0.27066 -0.26864 -0.26503 -0.26343 -0.24764 -0.24500 -0.16134 -0.15138 -0.09408 -0.07543 -0.01376 0.03453 0.05092 0.06250 0.07936 0.08094 0.09209 0.09722 0.09928 0.10484 0.10896 0.11467 0.12098 0.12437 0.12686 0.13097 0.13879 0.14177 0.14409 0.15106 0.15633 0.16034 0.16744 0.17058 0.17292 0.17579 0.17950 0.19018 0.19361 0.19760 0.20555 0.21160 0.21409 0.22512 0.23069 0.23488 0.23608 0.24559 0.24914 0.26087 0.26789 0.27279 0.28551 0.28924 0.30042 0.30353 0.30628 0.30976 0.31412 0.32391 0.32671 0.33245 0.33573 0.34566 0.34887 0.35581 0.36335 0.36552 0.36802 0.37551 0.38390 0.38468 0.38738 0.39119 0.40039 0.41029 0.42033 0.42542 0.44452 0.46008 0.46327 0.46987 0.47892 0.48672 0.49904 0.50955 0.53444 0.53567 0.54166 0.55499 0.57082 0.58621 0.59849 0.59869 0.62114 0.63635 0.65968 0.66062 0.66609 0.67236 0.69165 0.72300 0.73671 0.76270 0.77060 0.80050 0.81975 0.82291 0.83795 0.85801 0.86505 0.88079 0.89447 0.91236 0.92661 0.93494 0.93803 0.95222 0.96179 0.98406 0.99225 1.01131 1.01528 1.02597 1.03044 1.04958 1.07403 1.08676 1.10475 1.10775 1.11762 1.14376 1.15309 1.16867 1.19514 1.20444 1.22398 1.23398 1.26668 1.28197 1.28458 1.30751 1.32641 1.34761 1.37166 1.38037 1.44111 1.47886 1.53562 1.71277 1.73453 1.78292 22.24022 22.45645 22.46963 22.53704 22.53880 22.55244 22.59593 22.61231 22.62614 22.63732 22.64128 22.67166 22.69026 22.74267 31.33261 31.52534 41.43982 41.51324 41.54485 41.55583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N 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 -0.297883 -0.248092 -0.200680 -0.201929 -0.110211 0.027521 0.347525 -0.412608 -0.337969 -0.749616 -0.726416 -0.645671 -0.641316 0.201825 0.236758 -0.324176 -0.312917 -0.352589 -0.345910 0.388276 0.218673 0.206164 0.222646 0.273598 0.207998 0.247122 0.209344 0.211043 0.213706 0.224256 0.191534 0.223807 0.256453 0.236685 0.225585 0.194773 0.282858 0.279296 0.291199 0.289338 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 O O O O N N C C C C C C C C C C C C C C -0.297883 -0.248092 -0.200680 -0.201929 -0.110211 0.027521 0.347525 0.012229 0.158275 -0.085152 -0.077410 0.026122 0.015727 0.201825 0.236758 -0.041318 -0.033621 -0.061390 -0.056572 0.388276 0.00000 -2.11754140e+00 3.98843135e-01 -1.47591558e-01 2.63240266e+02 -6.40073597e+00 1.78391110e+02 -2.07214504e+01 -1.76926145e+01 1.26925931e+02 -14.3756 -11.7699 -4.7223 -3.3682 -0.0003 0.0001 0.0003 22.8103 44.9129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.6973 22.6776 44.8400 51.9760 60.5657 68.4622 74.4012 93.5588 135.1692 161.1177 185.0821 189.6960 213.9793 222.0795 229.8931 235.7879 253.2111 260.4198 278.6189 291.0003 306.9058 316.4326 359.5852 409.3346 415.0906 421.7110 439.9992 456.0052 487.5539 502.0058 506.8185 541.4147 623.5749 650.8514 674.7068 683.9160 744.5916 763.1512 779.9096 808.5001 817.2614 863.4716 885.9770 888.5825 898.1812 899.0958 924.2247 938.0784 989.2029 1003.5491 1005.1024 1011.7161 1023.7952 1038.8996 1043.4524 1065.4297 1089.2885 1090.2440 1107.1763 1128.1308 1136.9161 1173.4282 1185.0279 1210.1183 1216.0769 1243.4719 1251.7014 1268.2085 1276.6213 1290.5482 1321.0587 1345.2461 1347.4618 1367.5290 1369.5035 1391.0150 1405.0951 1413.9753 1422.3891 1441.6384 1458.3476 1462.7487 1466.1863 1468.7066 1471.5135 1473.7884 1475.9187 1478.9057 1481.2726 1486.7584 1495.7840 1588.8146 1609.0403 1618.5824 2855.2713 2866.1164 2933.5220 2972.6295 2976.6563 3006.3918 3008.7993 3021.6139 3025.7745 3063.6603 3069.8967 3079.6281 3082.8009 3082.9792 3086.9603 3089.4553 3164.4375 3175.0997 3187.9272 3192.7889 4.6850 5.2962 3.9916 9.4349 3.0752 5.8276 5.1680 4.2657 4.0493 2.3431 3.9275 1.1651 1.7536 1.2604 1.8911 2.4371 1.1467 5.6940 3.2678 3.9604 2.6357 2.8077 3.6146 2.8812 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