Gaussian 09 GINC-KIMIK2034 CBGUSER 000272961 EM64L-G09RevD.01 13-Mar-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 282.18949999999984 0 1 AuxInfo=1/0/N:19,22,20,21,17,18,9,10,11,12,16,7,14,8,13,15,4,5,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,22.1/rA:37O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3;;s4;s7;s7;s8s9;s8s10;s6s7;;s1s4s14;s5s13;s14;s14;s16;s17;s18;s20s21;s9;s10;s11;s12;s4;s17;s18;s19;s19;s19;s20;s21;s22;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4971.inp" -scrdir="/scratch/" chk=000272961.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 000272961 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 16 17 17 18 18 19 19 19 20 20 21 21 22 15 5 37 6 8 15 27 16 36 13 9 10 13 11 12 11 23 12 24 25 26 16 15 17 18 19 20 28 21 29 30 31 32 22 33 22 34 35 1.2136 1.4178 1.0136 1.1906 1.432 1.4115 1.0234 1.4266 1.0326 1.4371 1.4036 1.4036 1.4761 1.406 1.4113 1.3938 1.0904 1.3936 1.0899 1.0958 1.087 1.3732 1.501 1.4005 1.4005 1.4891 1.398 1.0913 1.3976 1.0898 1.1029 1.1032 1.1019 1.3988 1.0895 1.3994 1.0892 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 15 2 2 16 3 9 9 10 4 4 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 7 15 15 17 1 1 4 5 5 13 14 14 20 14 14 21 16 16 16 30 30 31 17 17 22 18 18 22 20 20 21 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 37 15 27 27 16 36 36 13 10 13 13 11 12 12 11 23 23 12 24 24 9 25 25 10 26 26 7 16 16 17 18 18 4 14 14 13 19 19 20 28 28 21 29 29 30 31 32 31 32 32 22 33 33 22 34 34 21 35 35 103.6567 126.1758 115.6639 118.1399 112.2432 104.569 116.2001 120.0644 119.6831 120.3137 119.9899 122.4401 117.3087 120.2511 120.5888 119.8193 119.5903 120.3726 119.7613 119.8646 119.5001 120.4181 120.0807 119.5992 120.8392 119.5601 120.7204 117.5103 121.7572 118.8432 120.5177 120.6072 123.1327 124.0949 112.7717 120.2098 116.2304 123.1355 119.531 120.0884 120.3785 119.5398 120.3107 120.145 112.3739 111.8333 111.1889 107.149 106.5939 107.3952 120.0748 119.849 120.0754 120.0725 119.9131 120.014 120.1713 119.9214 119.9068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 15 15 27 27 8 8 27 27 2 2 36 36 3 3 10 10 13 13 9 9 13 13 9 9 10 10 4 4 12 12 4 4 11 11 7 7 23 23 7 7 24 24 6 6 7 7 17 17 18 18 15 15 18 18 15 15 17 17 5 5 5 13 13 13 14 14 28 28 14 14 29 29 17 17 33 33 18 18 34 34 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 5 5 8 8 8 8 15 15 15 15 16 16 16 16 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 16 36 11 12 11 12 1 14 1 14 13 19 13 19 7 16 11 23 11 23 12 24 12 24 6 16 6 16 9 25 9 25 10 26 10 26 8 25 8 25 8 26 8 26 5 19 5 19 1 4 1 4 20 28 20 28 21 29 21 29 30 31 32 30 31 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 35 106.7366 -126.4549 -3.2223 176.8851 175.0916 -4.801 -0.1429 179.5535 -178.4195 1.277 154.4914 -32.7513 34.218 -153.0248 -6.7494 174.4917 0.8735 -178.6717 179.5475 0.0023 -0.7132 178.8384 -179.3915 0.16 -94.0727 84.6328 84.5972 -96.6973 -179.9007 -0.2956 -0.0112 179.594 -179.9376 0.5145 0.1673 -179.3806 -0.5112 179.8823 179.035 -0.5715 0.1972 179.7509 -179.3539 0.1998 -14.2266 173.5351 167.0281 -5.2102 63.7646 -115.9284 -114.1909 66.116 -178.6476 0.8398 -0.694 178.7935 178.3903 -0.8386 0.471 -178.7579 167.6544 47.0956 -72.9523 -19.8215 -140.3803 99.5718 0.4146 -179.9235 -179.0713 0.5906 0.0316 -179.7315 179.2618 -0.5014 0.0822 179.8197 -179.5789 0.1585 -0.3071 179.9554 179.4558 -0.2817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 222 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 37 37 37 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= 68403 LenC2= 10437 LenP2D= 33135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.04D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00426 0.00761 0.01036 0.01273 0.01328 0.01443 0.01539 0.01574 0.01704 0.01739 0.01770 0.01833 0.01966 0.01992 0.02052 0.02085 0.02091 0.02100 0.02103 0.02105 0.02105 0.02108 0.02112 0.02112 0.02124 0.02140 0.02198 0.02427 0.02747 0.03640 0.05086 0.07181 0.07444 0.13854 0.15733 0.15763 0.15865 0.15941 0.15997 0.15999 0.15999 0.16001 0.16003 0.16012 0.16037 0.16117 0.16241 0.16965 0.21916 0.21994 0.21998 0.22427 0.22839 0.23030 0.23426 0.23548 0.23942 0.24277 0.24785 0.25087 0.25156 0.25598 0.28700 0.30067 0.31475 0.32883 0.33270 0.33338 0.33485 0.33653 0.34348 0.34648 0.34718 0.34810 0.34838 0.34874 0.34893 0.34966 0.35139 0.35380 0.37456 0.38286 0.39003 0.41153 0.41509 0.41691 0.41907 0.42636 0.43177 0.43819 0.44616 0.44819 0.45275 0.45413 0.45676 0.45839 0.45889 0.46281 0.46469 0.47944 0.49951 0.54557 0.80350 0.99687 RFO step: Lambda=-3.34329192D-07. 1 2 3 0.00200987 0.00000295 0.00000000 0.00000234 0.00000049 0.00000049 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 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 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 2.40050 2.75539 1.88168 2.45557 2.68611 2.64068 1.93185 2.60046 1.96578 2.67645 2.68691 2.69079 2.80564 2.68443 2.68717 2.66185 2.07068 2.65434 2.06414 2.06149 2.07499 2.69415 2.85143 2.68109 2.68491 2.84353 2.66386 2.06881 2.66864 2.07400 2.07878 2.08947 2.08358 2.67450 2.06991 2.67223 2.07008 2.07031 1.82360 2.24633 2.00689 2.02876 2.03952 2.01497 1.99668 2.07658 2.05424 2.12691 2.10062 2.15475 2.04823 2.08018 2.13275 2.08614 2.06378 2.10719 2.08870 2.08729 2.08221 2.08381 2.11698 2.10937 2.09037 2.08342 2.16734 1.93520 2.18042 2.04377 2.15945 2.07956 2.15257 2.12104 2.00942 2.04380 2.04904 2.18828 2.10274 2.06100 2.11942 2.09997 2.11224 2.06993 1.93041 1.93266 1.92959 1.88922 1.91603 1.86438 2.09650 2.09189 2.09480 2.09688 2.09109 2.09514 2.09047 2.09766 2.09501 2.18579 -1.67277 0.00022 -3.13447 3.08649 -0.04820 0.05765 -3.10209 -3.02803 0.09541 2.66999 -0.53693 0.23801 -2.96891 -0.12128 3.04238 0.02991 -3.07625 3.11469 0.00853 -0.03065 3.11163 -3.11633 0.02596 -2.27074 0.84570 0.81255 -2.35419 -3.14111 -0.01938 -0.00654 3.11519 3.14044 0.00756 0.00544 -3.12744 -0.01158 -3.13291 3.09501 -0.02632 0.01369 -3.13659 -3.12860 0.00431 -0.13451 3.07823 3.02936 -0.04109 0.37831 -2.74550 -2.73212 0.42726 -3.13536 -0.00067 -0.02345 3.11124 3.12859 0.03685 0.01877 -3.07297 -2.69356 1.49530 -0.56754 0.37670 -1.71763 2.50272 0.01016 -3.13349 -3.12429 0.01525 -0.00083 -3.13010 3.09210 -0.03717 0.00803 3.13846 -3.13150 -0.00107 -0.01267 3.14007 3.11657 -0.01387 0.00012 0.00019 0.00002 -0.00013 -0.00004 -0.00005 0.00003 0.00001 0.00001 0.00005 0.00001 0.00003 -0.00009 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00007 -0.00010 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00003 -0.00001 -0.00008 -0.00001 0.00006 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00005 -0.00009 0.00003 0.00004 0.00001 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0.00003 0.00002 0.00008 -0.00001 0.00001 -0.00008 0.00005 0.00006 -0.00012 -0.00011 -0.00013 -0.00004 -0.00016 -0.00007 -0.00040 -0.00079 0.00056 0.00018 -0.00034 -0.00139 -0.00039 -0.00145 0.00020 -0.00010 0.00025 -0.00005 -0.00021 -0.00023 -0.00026 -0.00029 0.00348 0.00345 0.00352 0.00387 0.00384 0.00391 -0.00010 -0.00002 0.00022 0.00030 0.00012 0.00015 0.00014 0.00018 -0.00005 0.00002 -0.00013 -0.00006 0.00004 -0.00003 0.00001 -0.00007 2.40063 2.75609 1.88172 2.45532 2.68598 2.64056 1.93189 2.60068 1.96608 2.67686 2.68693 2.69099 2.80518 2.68440 2.68719 2.66183 2.07067 2.65424 2.06411 2.06150 2.07499 2.69408 2.85128 2.68104 2.68484 2.84369 2.66383 2.06879 2.66870 2.07401 2.07878 2.08945 2.08356 2.67452 2.06990 2.67219 2.07007 2.07030 1.82328 2.24635 2.00699 2.02865 2.03880 2.01455 1.99609 2.07660 2.05409 2.12694 2.10076 2.15473 2.04834 2.08010 2.13285 2.08615 2.06366 2.10723 2.08864 2.08731 2.08225 2.08381 2.11695 2.10944 2.09032 2.08339 2.16748 1.93477 2.18068 2.04389 2.15925 2.07963 2.15271 2.12093 2.00941 2.04392 2.04896 2.18825 2.10270 2.06104 2.11943 2.09994 2.11230 2.06990 1.93044 1.93275 1.92935 1.88919 1.91617 1.86440 2.09652 2.09187 2.09479 2.09687 2.09104 2.09521 2.09047 2.09762 2.09505 2.18689 -1.67416 -0.00012 -3.13488 3.08663 -0.04813 0.05746 -3.10121 -3.02872 0.09579 2.66790 -0.53866 0.23832 -2.96824 -0.12260 3.04202 0.02973 -3.07625 3.11484 0.00886 -0.03044 3.11187 -3.11644 0.02587 -2.27131 0.84404 0.81232 -2.35553 -3.14115 -0.01944 -0.00651 3.11521 3.14052 0.00755 0.00545 -3.12752 -0.01152 -3.13285 3.09490 -0.02643 0.01356 -3.13662 -3.12876 0.00425 -0.13491 3.07744 3.02992 -0.04091 0.37797 -2.74689 -2.73251 0.42582 -3.13515 -0.00077 -0.02319 3.11119 3.12838 0.03662 0.01850 -3.07326 -2.69007 1.49874 -0.56402 0.38057 -1.71379 2.50662 0.01007 -3.13350 -3.12407 0.01554 -0.00071 -3.12995 3.09225 -0.03699 0.00798 3.13848 -3.13163 -0.00113 -0.01263 3.14004 3.11658 -0.01394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000030 0.007680 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.711595e-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 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 16 17 17 18 18 19 19 19 20 20 21 21 22 15 5 37 6 8 15 27 16 36 13 9 10 13 11 12 11 23 12 24 25 26 16 15 17 18 19 20 28 21 29 30 31 32 22 33 22 34 35 1.2703 1.4581 0.9957 1.2994 1.4214 1.3974 1.0223 1.3761 1.0402 1.4163 1.4219 1.4239 1.4847 1.4205 1.422 1.4086 1.0958 1.4046 1.0923 1.0909 1.098 1.4257 1.5089 1.4188 1.4208 1.5047 1.4097 1.0948 1.4122 1.0975 1.1 1.1057 1.1026 1.4153 1.0953 1.4141 1.0954 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-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 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 5 8 8 15 2 2 16 3 9 9 10 4 4 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 7 15 15 17 1 1 4 5 5 13 14 14 20 14 14 21 16 16 16 30 30 31 17 17 22 18 18 22 20 20 21 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 37 15 27 27 16 36 36 13 10 13 13 11 12 12 11 23 23 12 24 24 9 25 25 10 26 26 7 16 16 17 18 18 4 14 14 13 19 19 20 28 28 21 29 29 30 31 32 31 32 32 22 33 33 22 34 34 21 35 35 104.4845 128.7055 114.9862 116.2391 116.8557 115.4492 114.4014 118.9795 117.6996 121.8631 120.3567 123.4584 117.355 119.1855 122.1975 119.5268 118.2457 120.7333 119.6739 119.5928 119.3021 119.3937 121.2942 120.8579 119.7693 119.3709 124.1791 110.879 124.9287 117.0992 123.7274 119.1498 123.3334 121.5267 115.1316 117.1012 117.4013 125.3789 120.4782 118.0869 121.4337 120.3194 121.0226 118.598 110.6044 110.7335 110.5573 108.2446 109.7806 106.8209 120.1205 119.8564 120.0229 120.1425 119.8109 120.0429 119.775 120.1868 120.0351 -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|-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 = -0.0001|-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 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 37 37 15 15 27 27 8 8 27 27 2 2 36 36 3 3 10 10 13 13 9 9 13 13 9 9 10 10 4 4 12 12 4 4 11 11 7 7 23 23 7 7 24 24 6 6 7 7 17 17 18 18 15 15 18 18 15 15 17 17 5 5 5 13 13 13 14 14 28 28 14 14 29 29 17 17 33 33 18 18 34 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 5 5 8 8 8 8 15 15 15 15 16 16 16 16 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 16 36 11 12 11 12 1 14 1 14 13 19 13 19 7 16 11 23 11 23 12 24 12 24 6 16 6 16 9 25 9 25 10 26 10 26 8 25 8 25 8 26 8 26 5 19 5 19 1 4 1 4 20 28 20 28 21 29 21 29 30 31 32 30 31 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 125.2366 -95.8426 0.0125 -179.592 176.8428 -2.7617 3.3032 -177.7367 -173.4936 5.4665 152.9792 -30.7638 13.6371 -170.1059 -6.9488 174.3158 1.7136 -176.2559 178.4584 0.4889 -1.7564 178.2833 -178.5525 1.4872 -130.1038 48.4549 46.556 -134.8853 -179.9722 -1.1106 -0.3746 178.4871 179.9339 0.4332 0.3118 -179.1888 -0.6634 -179.5027 177.3311 -1.5082 0.7842 -179.7132 -179.2555 0.2472 -7.7067 176.3696 173.5694 -2.3543 21.6753 -157.3054 -156.5389 24.4804 -179.6427 -0.0384 -1.3434 178.261 179.255 2.1113 1.0753 -176.0684 -154.3294 85.6741 -32.5176 21.5833 -98.4132 143.3951 0.5823 -179.5356 -179.0086 0.8736 -0.0476 -179.3416 177.1645 -2.1295 0.4603 179.8208 -179.4216 -0.0612 -0.7259 179.9127 178.5664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.18949999999984 AuxInfo=1/0/N:19,22,20,21,17,18,9,10,11,12,16,7,14,8,13,15,4,5,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,22.1/rA:37O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3;;s4;s7;s7;s8s9;s8s10;s6s7;;s1s4s14;s5s13;s14;s14;s16;s17;s18;s20s21;s9;s10;s11;s12;s4;s17;s18;s19;s19;s19;s20;s21;s22;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.408351 0.000000 7.233521 5.248533 0.000000 2.310370 8.819872 6.273372 0.000000 8.727805 1.417845 3.947537 7.922197 0.000000 7.434263 4.058482 1.190553 6.549804 2.772556 0.000000 5.219483 4.840972 2.801056 4.231370 3.786226 2.532106 0.000000 2.923420 7.440896 4.970912 1.431969 6.511398 5.153434 2.800397 0.000000 4.148901 5.497593 3.580005 3.747815 4.670281 3.424294 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0.29062 0.30294 1.15918 0.83107 0.82440 0.76006 0.96603 1.15171 0.98983 0.14352 0.48579 0.16570 1.15953 0.83070 0.86153 0.79810 0.92605 0.98175 1.06579 0.13343 0.20590 0.33973 1.16002 0.82992 0.92866 0.75611 1.15825 0.88518 0.78292 0.23679 0.08044 0.19555 1.17427 0.81394 0.74919 0.41268 0.90485 0.81129 0.91724 -0.13235 0.17540 -0.16476 1.17439 0.81406 0.76563 0.31050 0.80863 0.81664 0.95173 -0.11352 0.16539 -0.18021 1.17437 0.81392 0.75162 0.56052 0.93137 0.76770 0.92542 0.06009 0.23882 0.16640 1.17437 0.81397 0.75354 0.53936 0.92575 0.77057 0.92764 0.06654 0.22828 0.15608 1.17432 0.81404 0.74999 0.54913 0.93629 0.77501 0.93125 0.03770 0.22082 0.13939 1.17431 0.81407 0.74715 0.54205 0.93005 0.80353 0.91153 0.14731 0.25402 0.12854 1.17429 0.81376 0.75157 0.43612 0.90042 0.85052 0.86642 0.07813 0.04223 0.25582 1.17431 0.81385 0.75465 0.42954 0.90411 0.92066 0.80302 -0.07927 -0.17407 0.18767 1.17445 0.81392 0.78928 0.26715 0.91497 0.75723 0.85184 0.09384 0.16952 0.07400 1.17454 0.81386 0.77809 0.35533 0.83033 0.92338 0.76529 -0.09808 0.02708 0.12347 1.17437 0.81400 0.75440 0.54737 0.91336 0.93118 0.77850 0.05557 0.19761 0.21978 1.17436 0.81403 0.75260 0.53635 0.92800 0.92032 0.78112 0.13536 0.13861 0.22260 1.17413 0.81430 0.72157 0.72915 0.95120 0.88084 0.92763 0.24348 0.16474 0.20600 1.17439 0.81412 0.75716 0.50623 0.92153 0.92480 0.77346 0.06360 0.07780 0.20744 1.17439 0.81413 0.75683 0.50198 0.91318 0.93089 0.77586 -0.00955 0.13325 0.22720 1.17440 0.81414 0.75735 0.51630 0.93607 0.90682 0.77425 0.14766 -0.01436 0.21805 0.51752 0.23076 0.51785 0.23724 0.50317 0.18866 0.51964 0.25171 0.49425 0.18784 0.51555 0.22697 0.51785 0.22625 0.50515 0.21987 0.50245 0.23038 0.50508 0.24727 0.51813 0.24477 0.51853 0.24590 0.51816 0.24543 0.48511 0.18427 0.47409 0.15539 1.0494 -5.5137 2.3950 6.1023 -98.4151 -125.4723 -131.3959 21.9332 11.6887 -7.1239 20.0126 -7.0445 -12.9681 21.9332 11.6887 -7.1239 52.8877 -27.7248 23.5650 23.7718 -110.8195 48.1537 -10.8654 2.5682 -12.4247 6.3983 -11572.2786 -974.3488 -666.0514 749.4511 26.1704 257.2085 -86.7470 -15.4262 -54.9648 -2156.8188 -2624.4496 -288.6523 -171.7246 52.6755 10.4209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.18949999999984 AuxInfo=1/0/N:19,22,20,21,17,18,9,10,11,12,16,7,14,8,13,15,4,5,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,22.1/rA:37O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3;;s4;s7;s7;s8s9;s8s10;s6s7;;s1s4s14;s5s13;s14;s14;s16;s17;s18;s20s21;s9;s10;s11;s12;s4;s17;s18;s19;s19;s19;s20;s21;s22;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.542836 0.000000 7.761897 5.199350 0.000000 2.348869 9.074869 6.360238 0.000000 8.771829 1.458091 3.850223 8.019792 0.000000 7.794802 3.911050 1.299431 6.636151 2.564959 0.000000 5.364253 4.967262 2.884968 4.281400 3.790937 2.563757 0.000000 2.985308 7.680400 5.090432 1.421428 6.606076 5.257124 2.861695 0.000000 4.269845 5.428476 4.095247 3.768482 4.533531 3.720302 1.421854 2.441441 0.000000 5.383633 6.120585 2.936229 3.729286 4.809789 3.146804 1.423905 2.458438 2.435441 0.000000 2.909894 6.809747 5.059401 2.502972 5.917550 4.933228 2.477930 1.420537 1.408588 2.835357 0.000000 4.384776 7.367480 4.157551 2.429003 6.122444 4.500755 2.458588 1.421990 2.803380 1.404614 2.451536 0.000000 6.750460 3.667386 2.340475 5.765299 2.390348 1.416319 1.484682 4.345976 2.540612 2.523606 3.841175 3.815163 0.000000 2.427959 11.325054 8.760826 2.453670 10.363105 9.060938 6.679920 3.833081 5.959546 6.179571 4.566717 4.846884 8.161502 0.000000 1.270290 9.862445 7.535625 1.397387 8.938150 7.727370 5.304151 2.541115 4.483314 4.987787 3.079880 3.772692 6.771081 1.508914 0.000000 7.412809 2.415064 3.550067 6.712412 1.376104 2.340473 2.580832 5.308670 3.203785 3.745238 4.572323 4.957044 1.425683 9.022285 7.589748 0.000000 2.859215 12.287953 9.860138 3.701242 11.407542 10.144084 7.777423 4.997721 6.907469 7.405631 5.502629 6.116685 9.238594 1.418771 2.498027 10.057115 0.000000 3.699969 11.898779 9.070891 2.938564 10.841932 9.459566 7.146341 4.327209 6.661003 6.402787 5.343652 5.010944 8.621516 1.420791 2.583831 9.534825 2.448532 0.000000 7.021261 2.815752 4.916770 6.665391 2.462479 3.787644 3.147373 5.360120 3.223379 4.368872 4.433480 5.318779 2.604021 8.786474 7.348388 1.504731 9.755215 9.366468 0.000000 4.258376 13.654759 11.073261 4.881943 12.745526 11.423421 9.077350 6.249257 8.270720 8.598696 6.864858 7.256956 10.550817 2.455371 3.808242 11.397767 1.409653 2.826088 11.101919 0.000000 4.863744 13.307845 10.380756 4.334977 12.244445 10.823669 8.545717 5.729916 8.068388 7.755062 6.740270 6.356208 10.017860 2.457372 3.866542 10.942052 2.824931 1.412185 10.763517 2.447520 0.000000 5.091284 14.129338 11.311400 5.139693 13.132431 11.734508 9.420326 6.559719 8.784854 8.754717 7.400442 7.362334 10.904528 2.839515 4.346695 11.802814 2.447953 2.449375 11.563506 1.415284 1.414082 0.000000 4.689076 4.927487 4.558621 4.652097 4.289985 3.952425 2.181287 3.425233 1.095756 3.432420 2.155390 3.898306 2.762810 6.659323 5.152779 3.018098 7.468976 7.488906 2.811273 8.864250 8.883133 9.498634 0.000000 6.413462 6.203330 2.522355 4.592072 4.792767 2.943732 2.181875 3.443525 3.430407 1.092295 3.927539 2.163649 2.735374 7.004449 5.919135 3.971160 8.275350 7.069767 4.826315 9.402794 8.364948 9.445335 4.343373 0.000000 2.195488 7.364935 6.030657 2.749806 6.632586 5.846543 3.468176 2.174659 2.184150 3.926055 1.090894 3.438442 4.723198 4.288841 2.792079 5.285723 5.000718 5.289734 4.930340 6.400501 6.630353 7.107005 2.494148 5.018124 0.000000 4.893631 8.261384 4.657621 2.638536 6.954461 5.195299 3.448092 2.185919 3.901371 2.165993 3.447525 1.098039 4.688380 4.808923 4.032925 5.868740 6.142337 4.681598 6.292674 7.131571 5.923875 7.041064 4.996140 2.482584 4.346795 0.000000 3.223386 9.667610 6.541682 1.022290 8.521454 6.967972 4.770051 2.071985 4.513073 3.931729 3.377412 2.529656 6.225182 2.532621 2.064202 7.265726 3.878749 2.529726 7.336117 4.849313 3.859589 4.844378 5.479126 4.608258 3.750716 2.288795 0.000000 2.512035 12.020123 9.850330 3.978812 11.230740 10.059940 7.714769 5.095794 6.700766 7.531282 5.329386 6.344795 9.129775 2.161937 2.648585 9.883153 1.094767 3.430102 9.531667 2.189811 3.919304 3.449388 7.121952 8.474042 4.656599 6.540648 4.385309 0.000000 4.050989 11.355553 8.462124 2.689240 10.242585 8.859120 6.603792 3.923981 6.300036 5.735091 5.092042 4.362177 8.046643 2.197835 2.841967 8.971733 3.451700 1.097514 8.860771 3.922429 2.163921 3.433316 7.212746 6.307617 5.242897 3.909548 2.061723 4.345211 0.000000 6.144624 3.893802 5.059041 5.761290 3.346170 4.115099 2.755708 4.525474 2.655122 3.842254 3.659981 4.587592 2.751209 7.825541 6.422494 2.153909 8.822995 8.369518 1.100040 10.145673 9.755215 10.569005 2.468182 4.438702 4.159086 5.553513 6.437133 8.653231 7.859703 0.000000 6.980354 2.924211 5.436757 6.963457 2.961353 4.305615 3.665871 5.700638 3.390071 5.016614 4.565409 5.872592 3.190530 8.960670 7.484625 2.159816 9.801497 9.687822 1.105697 11.179530 11.081495 11.767270 2.638577 5.590745 4.858492 6.912913 7.733990 9.456853 9.293916 1.787246 0.000000 7.915789 2.638880 5.640779 7.538327 2.609211 4.457689 4.089050 6.267965 4.268281 5.183210 5.414219 6.155500 3.424565 9.623437 8.224241 2.155239 10.616853 10.134653 1.102581 11.938826 11.513430 12.352605 3.891192 5.512416 5.894034 7.064308 8.171724 10.423985 9.579055 1.801860 1.773085 0.000000 4.912704 14.425600 11.939206 5.832059 13.568905 12.274911 9.940804 7.156646 9.055104 9.539008 7.655164 8.223945 11.398780 3.445841 4.671358 12.218370 2.173536 3.921430 11.885931 1.095347 3.440802 2.180393 9.568714 10.373001 7.090324 8.146998 5.868991 2.525972 5.017643 10.951598 11.886900 12.736541 0.000000 5.824572 13.836524 10.780969 5.006644 12.722431 11.270242 9.065750 6.338397 8.724558 8.155443 7.455511 6.773219 10.510591 3.448082 4.755150 11.453685 3.920237 2.175399 11.317045 3.441124 1.095438 2.179601 9.598995 8.653430 7.454900 6.196982 4.376704 5.014475 2.482397 10.299153 11.720217 12.017471 4.347419 0.000000 6.161334 15.214772 12.328662 6.212380 14.208172 12.784735 10.491487 7.633513 9.877019 9.787025 8.494748 8.387901 11.974619 3.935074 5.442086 12.882397 3.441033 3.441628 12.642509 2.182329 2.179619 1.095561 10.594160 10.440585 8.198384 8.005201 5.861165 4.358873 4.333623 11.640006 12.854184 13.418035 2.514209 2.510907 0.000000 9.145344 2.124072 3.258863 8.254680 1.040245 2.062284 3.974675 6.835755 4.877432 4.852206 6.253197 6.222884 2.489997 10.648347 9.244231 2.039250 11.702907 11.100945 3.378953 13.028104 12.493182 13.393988 4.728359 4.683985 7.032261 6.985637 8.688082 11.543031 10.492040 4.171473 3.820785 3.635983 13.857320 12.953433 14.462740 0.000000 10.261804 0.995745 5.749350 9.703341 1.960566 4.486606 5.605718 8.316395 6.163101 6.651550 7.521689 7.920288 4.298371 11.968155 10.531975 3.037391 12.979671 12.466524 3.339974 14.327819 13.866747 14.742309 5.736699 6.631261 8.111723 8.756885 10.252255 12.758754 11.865751 4.365184 3.612397 2.852487 15.128339 14.343229 15.818847 2.576141 0.000000 0.9256374 0.0877914 0.0832712 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 68403 LenC2= 10322 LenP2D= 32714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.04D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 232 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1006.83069543786 -1006.94221143812 -0.111516000262 -1006.99526274374 -0.053051305621 -1005.69830162552 1.296961118213 -1007.00314950300 -1.304847877475 -1006.53494883778 0.468200665224 -1007.18041773049 -0.645468892716 -1007.20290140785 -0.022483677355 -1007.20583420728 -0.002932799428 -1007.20634589942 -0.000511692145 -1007.20636914802 -0.000023248602 -1007.20637162912 -0.000002481097 -1007.20632507020 0.000046558915 -1007.20632526026 -0.000000190060 -1007.20632522240 0.000000037867 -1007.20632536899 -0.000000146592 -1007.20632540512 -0.000000036126 -1007.20632540685 -0.000000001731 -1007.20632540710 -0.000000000250 -1007.20632540714 -0.000000000040 -1007.20632540715 -0.000000000010 -1007.20632541 21 1.003560954052e+03 -5.542749439005e+03 1.936052284803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.12885171e-01 -2.16926236e+00 9.42256193e-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 8 8 8 7 7 7 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 -0.014496238 0.017959210 -0.070482622 -0.028419261 -0.040629483 -0.008596121 0.078632901 0.099547959 0.052646468 -0.005450914 0.000104560 -0.003785774 0.024553325 0.020625039 -0.002121673 -0.094631950 -0.097070287 -0.052421418 -0.008927026 -0.000950934 -0.003384583 0.018338353 -0.003925135 0.005319186 -0.001391446 0.002019997 -0.000806375 -0.001852306 0.000316694 0.006399098 0.006459083 0.004432443 -0.016361587 0.002204372 0.000244408 0.000493922 0.016555190 0.011112619 0.005017503 -0.010413518 0.002630009 -0.002497061 0.009459049 -0.016687511 0.070364611 -0.024659745 -0.000902120 0.007431353 0.000514015 0.008156675 -0.004278450 -0.004637533 -0.006171065 0.003152038 0.007002277 -0.010616695 -0.009042739 0.005710244 0.008915812 -0.001315465 0.004324890 -0.009353455 0.003397535 0.010931608 -0.002387183 0.003448659 -0.001856713 0.000760940 -0.002846208 -0.002191533 -0.000802210 0.002858478 -0.001073962 -0.001440753 0.004557522 0.004515182 -0.001809806 0.005159067 0.002488540 0.000318424 -0.001970465 -0.001471579 0.001993541 -0.001059980 -0.002910092 -0.003107359 0.000040944 -0.001743799 0.003077129 0.003438160 -0.002725036 0.001438960 0.001301528 -0.001255655 -0.002894333 0.002970614 0.002624388 0.003080379 -0.000007511 0.001545303 -0.003914335 0.001175359 0.003802337 -0.000557119 0.001047005 0.009758048 0.004941545 0.012622222 0.000689203 0.011543441 -0.011863239 0.099547959 0.022867911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.24428432061 -1007.24431915361 -0.000034832993 -1007.24431779076 0.000001362849 -1007.24431950285 -0.000001712089 -1007.24431957653 -0.000000073683 -1007.24431959493 -0.000000018397 -1007.24431960089 -0.000000005966 -1007.24431960129 -0.000000000399 -1007.24431960141 -0.000000000117 -1007.24431960143 -0.000000000025 -1007.24431960 10 1.002443823501e+03 -5.502749087966e+03 1.916749601846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834971 -18.763871 -18.742257 -14.088234 -14.065696 -14.049726 -10.012974 -9.990824 -9.959528 -9.938838 -9.932423 -9.928296 -9.923324 -9.922825 -9.919836 -9.919823 -9.918184 -9.917440 -9.912588 -9.910672 -9.908901 -9.902229 -1.016301 -0.990676 -0.955894 -0.869838 -0.848402 -0.793014 -0.780346 -0.737114 -0.705709 -0.697737 -0.690332 -0.681099 -0.673748 -0.605830 -0.581516 -0.569236 -0.566470 -0.554158 -0.531877 -0.524328 -0.509490 -0.502550 -0.477919 -0.459773 -0.441575 -0.428453 -0.418500 -0.416529 -0.405418 -0.400883 -0.397707 -0.390209 -0.388058 -0.384253 -0.378912 -0.374717 -0.368658 -0.363677 -0.355462 -0.344783 -0.342933 -0.326204 -0.322912 -0.313977 -0.308885 -0.306668 -0.297481 -0.281047 -0.275338 -0.243182 -0.239827 -0.230083 -0.217519 -0.210439 -0.187934 -0.152856 -0.114219 -0.085522 -0.053872 -0.049957 -0.039484 -0.017280 0.003735 0.019321 0.040710 0.046748 0.080152 0.088232 0.091348 0.094945 0.102697 0.104853 0.119760 0.125888 0.128024 0.133359 0.144013 0.146034 0.152808 0.159348 0.159560 0.165942 0.174488 0.182212 0.193423 0.200350 0.203107 0.213049 0.218940 0.223273 0.231027 0.240428 0.246109 0.251402 0.257607 0.262095 0.273504 0.275239 0.280219 0.288552 0.292518 0.296476 0.305231 0.308254 0.324202 0.325614 0.331085 0.336439 0.345852 0.346634 0.351589 0.353330 0.357128 0.366806 0.374215 0.380988 0.387604 0.389587 0.395005 0.398360 0.402533 0.409155 0.417800 0.420780 0.424136 0.427118 0.437430 0.440374 0.443645 0.448564 0.457044 0.468421 0.471836 0.476451 0.493701 0.494943 0.505368 0.515676 0.526011 0.531906 0.542160 0.558318 0.563343 0.575621 0.599448 0.605696 0.612717 0.613239 0.621078 0.628704 0.636244 0.643705 0.647657 0.652319 0.666557 0.698282 0.701252 0.716222 0.732120 0.740737 0.751848 0.767376 0.793261 0.796741 0.823155 0.843324 0.854635 0.866709 0.880656 0.887994 0.896453 0.909079 0.921423 0.930937 0.940076 0.944124 0.954695 0.963910 0.983553 0.985599 1.022287 1.030877 1.045988 1.050346 1.080264 1.099928 1.103982 1.116133 1.136913 1.157077 1.172758 1.183064 1.204105 1.233990 1.251782 1.288857 1.299388 1.334608 1.381704 1.423310 1.466170 1.482540 1.492310 1.537786 1.684828 1.719640 22.264306 22.317556 22.469963 22.489464 22.540193 22.573953 22.576101 22.582174 22.600353 22.646607 22.652038 22.663783 22.696987 22.726503 22.760850 22.785440 31.396210 31.492373 31.501381 41.400754 41.519939 41.559388 29.119007 29.117925 29.117296 22.046980 22.047229 22.044374 15.956933 15.956444 15.956798 15.952809 15.953802 15.954896 15.955769 15.956212 15.955740 15.954593 15.955056 15.954528 15.954249 15.954153 15.954498 15.953983 2.456760 2.542662 2.434349 2.117543 2.081282 1.511480 1.594268 1.974608 1.698599 1.547166 1.618045 1.615655 1.809002 1.743529 1.900144 1.426426 1.537832 1.584306 1.569468 1.724836 1.632030 1.246934 1.243578 1.519559 1.482825 1.823459 1.557611 1.478568 1.455534 1.446053 1.322379 1.371276 1.341183 1.330677 1.359094 1.346598 1.342558 1.905348 1.814438 1.625919 1.103675 1.422090 1.321612 1.427998 1.504192 1.878460 1.842745 2.123215 1.646876 1.199386 1.315148 1.162659 1.777843 2.364811 1.760253 2.464095 2.215191 1.698750 1.460809 1.781810 1.412514 2.293200 2.018307 1.934609 1.943471 1.402916 1.333960 1.402671 1.589794 1.441700 1.380411 1.705306 1.155841 1.170231 1.237987 1.255357 1.425995 1.474812 1.591269 1.526304 1.503236 1.440498 1.814275 1.447852 1.868728 1.357076 1.386505 1.455685 1.850612 1.630096 1.654933 1.383400 1.524176 1.393776 1.378776 1.305550 1.620281 1.381254 1.576421 1.554652 1.422063 1.961941 1.444996 1.742551 1.430248 1.429710 1.792051 1.748291 1.839766 1.903063 1.600349 1.893390 1.741648 2.000539 1.503936 1.594288 1.671615 1.687219 1.869578 1.993776 2.091932 2.051261 1.676461 2.031783 2.161789 1.937502 2.043086 1.875735 2.488323 2.259108 2.271803 1.961875 1.935161 2.022079 2.092818 2.008712 2.506237 2.348179 2.489224 2.097063 2.039912 2.333266 2.177369 2.178219 2.343122 2.349932 2.284220 3.197335 2.372251 2.656237 2.931118 2.338187 2.036627 1.979566 2.246613 2.546479 2.386403 2.563490 2.125540 2.446370 2.456517 2.377272 2.536824 2.358237 2.693771 2.978642 2.749906 2.858680 2.876932 2.502280 2.717120 2.901621 2.700764 2.769140 2.771884 2.714093 2.871387 2.797779 2.946453 2.978066 2.888870 2.914654 2.810039 3.101385 2.724532 2.717363 2.907741 2.951121 2.673635 2.811616 2.668842 2.858083 2.651770 2.855136 2.654084 2.756511 3.473997 2.780944 2.939500 3.765012 2.988325 3.659979 3.540291 4.682145 4.994159 5.051116 57.411824 57.411769 57.411355 57.409306 57.406093 57.406524 57.407129 57.403871 57.394574 57.397044 57.390314 57.396409 57.388593 57.398840 57.380949 57.382433 80.071786 80.065358 80.071904 105.852185 105.845429 105.844372 1.002443823501D+03 PT6054S 2018-03-13T22:45:52.000+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 O O O N N N 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 -0.202885 -0.403512 -0.187824 -0.477282 -0.302498 -0.013851 0.338248 0.486765 -0.390207 -0.356102 -0.327923 -0.452565 -0.169275 0.265536 0.093792 0.306708 -0.386139 -0.403340 -0.813031 -0.220544 -0.218157 -0.230690 0.251720 0.244909 0.308173 0.228651 0.317906 0.257479 0.255896 0.274981 0.267178 0.247650 0.237099 0.235575 0.236407 0.330624 0.370528 0.00000 -14.04973 -10.01297 -9.99082 -9.95953 -9.93884 -9.93242 -9.92830 -9.92332 -9.92282 -9.91984 -9.91982 -9.91818 -9.91744 -9.91259 -9.91067 -9.90890 -9.90223 -1.01630 -0.99068 -0.95589 -0.86984 -0.84840 -0.79301 -0.78035 -0.73711 -0.70571 -0.69774 -0.69033 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66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13251 0.85919 0.97170 0.86754 1.30547 1.02372 1.04898 0.43358 0.38112 0.24116 1.13255 0.85921 0.96695 0.93651 1.09270 1.21255 1.06340 0.33533 0.40903 0.37763 1.13273 0.85892 0.98778 0.94095 1.28816 1.02206 0.97259 0.41526 0.35589 0.29607 1.15914 0.83110 0.82242 0.75788 0.97121 1.15687 0.99277 0.14830 0.47818 0.15394 1.15941 0.83085 0.85086 0.76662 0.91712 1.15466 0.92785 0.13278 0.39016 0.18879 1.16012 0.82991 0.92087 0.80271 1.12897 0.81454 0.83851 0.27477 0.18579 0.11486 1.17431 0.81396 0.74910 0.43326 0.89012 0.80287 0.91982 -0.12010 0.21373 -0.23979 1.17439 0.81409 0.76531 0.31591 0.80756 0.80583 0.95626 -0.11122 0.18863 -0.20818 1.17439 0.81394 0.75108 0.57784 0.92723 0.75762 0.92453 0.05867 0.24675 0.12837 1.17440 0.81398 0.75556 0.54873 0.92016 0.74415 0.94104 0.05866 0.22847 0.15087 1.17434 0.81405 0.74918 0.56120 0.92328 0.77012 0.93624 0.04978 0.23663 0.15364 1.17433 0.81407 0.74479 0.56704 0.92800 0.79631 0.90690 0.16575 0.26802 0.11194 1.17431 0.81387 0.75210 0.44692 0.89526 0.83576 0.86440 0.03300 0.13871 0.12779 1.17436 0.81389 0.75331 0.47562 0.89669 0.82385 0.88213 -0.06590 0.08923 -0.09399 1.17451 0.81399 0.78835 0.25840 0.90245 0.74980 0.84033 0.09511 0.17531 0.06872 1.17453 0.81392 0.77732 0.36686 0.83772 0.80321 0.86934 -0.07623 0.08809 0.04305 1.17441 0.81401 0.75571 0.56266 0.91794 0.79378 0.89264 0.02779 0.21446 0.18865 1.17438 0.81404 0.75068 0.55874 0.92781 0.81451 0.86914 0.11228 0.19576 0.13890 1.17416 0.81431 0.72554 0.71766 0.95319 0.90293 0.89223 0.22688 0.18900 0.17031 1.17442 0.81414 0.75628 0.52772 0.92832 0.79902 0.87726 0.05459 0.19343 0.09740 1.17442 0.81414 0.75570 0.52241 0.91129 0.80793 0.88505 -0.01076 0.20795 0.16868 1.17444 0.81416 0.75876 0.52594 0.94036 0.78977 0.86580 0.14237 0.16199 0.05246 0.51738 0.24477 0.51363 0.22611 0.50523 0.18554 0.51546 0.26535 0.49715 0.19036 0.50989 0.21531 0.51713 0.26664 0.50579 0.22640 0.50260 0.23577 0.50652 0.25843 0.51519 0.25062 0.51548 0.25331 0.51520 0.25047 0.46778 0.18360 0.48216 0.14353 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 O O O N N N 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 -0.264978 -0.385860 -0.270418 -0.471806 -0.319096 -0.071045 0.362713 0.491411 -0.360409 -0.336027 -0.368443 -0.477159 -0.082122 0.250797 0.133017 0.302186 -0.342062 -0.356245 -0.766203 -0.222580 -0.236811 -0.226055 0.237855 0.260255 0.309234 0.219196 0.312494 0.274793 0.216228 0.267806 0.261629 0.235050 0.234191 0.231210 0.234321 0.348623 0.374311 0.00000 1.44044552e-01 -1.84482052e+00 5.94449853e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3661 -4.6891 0.1511 4.7058 -81.8689 -130.3266 -130.6668 21.8222 22.0570 -7.4330 32.4185 -16.0391 -16.3794 21.8222 22.0570 -7.4330 -47.5563 34.7175 -25.2796 -14.9735 -123.8424 -39.8595 39.3734 -5.4504 -25.0556 -15.9814 -10598.9392 -482.2809 -1183.8880 857.7286 258.2032 -12.4534 -69.7217 144.9646 -125.0687 -2387.8959 -2691.2381 -292.0970 -151.9151 98.7400 29.7569 0 -1007.2443196 7.637E-9 5.502E-5 24.1023747,-11.9246954,-12.1776793,16.2242842,16.3988138,-5.5262596 C01 [X(C16H15N3O3)] 0.1440446 -1.8448205 0.059445 @ -0.000022649 -0.000017320 -0.000125788 -0.000093674 0.000039555 -0.000196444 -0.000051706 -0.000072183 -0.000087914 -0.000015683 -0.000032524 -0.000042767 0.000123693 -0.000025955 0.000227264 -0.000009998 0.000097409 0.000097388 -0.000139952 0.000028853 0.000007391 0.000048113 -0.000009095 0.000002671 0.000038275 0.000002222 0.000002425 0.000076537 0.000001762 0.000011150 -0.000023373 -0.000006695 0.000000922 -0.000042101 0.000002611 0.000001655 0.000161834 -0.000092820 -0.000098997 -0.000025800 -0.000027461 -0.000067376 0.000058504 0.000072115 0.000202633 -0.000039737 0.000053714 0.000095004 -0.000004165 0.000015139 0.000011271 -0.000042482 0.000000567 0.000013138 0.000058042 -0.000018918 -0.000065768 -0.000012229 -0.000009180 -0.000008390 0.000029822 0.000004321 -0.000010466 -0.000008254 -0.000014302 0.000011820 -0.000007563 -0.000005620 -0.000001605 -0.000004887 -0.000005443 -0.000004561 0.000005728 0.000009543 -0.000001747 -0.000000261 -0.000001263 -0.000004743 0.000030708 -0.000004024 0.000019708 0.000002837 -0.000010311 0.000000811 -0.000019674 0.000009659 -0.000007699 -0.000009077 0.000003146 0.000006073 0.000006865 -0.000004683 0.000009512 -0.000020456 0.000013594 0.000007223 -0.000001346 -0.000001407 0.000003464 -0.000007515 -0.000003256 -0.000003804 -0.000000937 0.000003052 -0.000006180 -0.000036013 0.000024459 -0.000018324 -0.000001429 -0.000019260 0.000021049 282.18949999999984 AuxInfo=1/0/N:19,22,20,21,17,18,9,10,11,12,16,7,14,8,13,15,4,5,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,22.1/rA:37O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3;;s4;s7;s7;s8s9;s8s10;s6s7;;s1s4s14;s5s13;s14;s14;s16;s17;s18;s20s21;s9;s10;s11;s12;s4;s17;s18;s19;s19;s19;s20;s21;s22;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000272961 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.18949999999984 0 1 AuxInfo=1/0/N:19,22,20,21,17,18,9,10,11,12,16,7,14,8,13,15,4,5,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,22.1/rA:37O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3;;s4;s7;s7;s8s9;s8s10;s6s7;;s1s4s14;s5s13;s14;s14;s16;s17;s18;s20s21;s9;s10;s11;s12;s4;s17;s18;s19;s19;s19;s20;s21;s22;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5903.inp" -scrdir="/scratch/" chk=000272961-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 000272961 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000067 0.096671 0.028330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.583023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1576.3113644460 250 588 250 78 78 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 37 37 37 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 0 282.18949999999984 AuxInfo=1/0/N:19,22,20,21,17,18,9,10,11,12,16,7,14,8,13,15,4,5,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,22.1/rA:37O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3;;s4;s7;s7;s8s9;s8s10;s6s7;;s1s4s14;s5s13;s14;s14;s16;s17;s18;s20s21;s9;s10;s11;s12;s4;s17;s18;s19;s19;s19;s20;s21;s22;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.542836 0.000000 7.761897 5.199350 0.000000 2.348869 9.074868 6.360237 0.000000 8.771828 1.458091 3.850223 8.019791 0.000000 7.794802 3.911049 1.299432 6.636151 2.564958 0.000000 5.364252 4.967262 2.884969 4.281400 3.790937 2.563758 0.000000 2.985309 7.680399 5.090432 1.421428 6.606075 5.257124 2.861695 0.000000 4.269845 5.428475 4.095246 3.768482 4.533531 3.720301 1.421854 2.441441 0.000000 5.383633 6.120585 2.936228 3.729286 4.809789 3.146804 1.423906 2.458438 2.435441 0.000000 2.909894 6.809747 5.059401 2.502972 5.917549 4.933228 2.477929 1.420537 1.408588 2.835357 0.000000 4.384776 7.367479 4.157551 2.429002 6.122444 4.500755 2.458588 1.421989 2.803379 1.404614 2.451536 0.000000 6.750460 3.667385 2.340475 5.765299 2.390348 1.416319 1.484682 4.345975 2.540612 2.523606 3.841175 3.815163 0.000000 2.427960 11.325054 8.760826 2.453670 10.363105 9.060938 6.679920 3.833082 5.959546 6.179572 4.566718 4.846884 8.161502 0.000000 1.270291 9.862445 7.535625 1.397388 8.938150 7.727370 5.304151 2.541116 4.483315 4.987787 3.079880 3.772692 6.771081 1.508914 0.000000 7.412809 2.415063 3.550067 6.712411 1.376104 2.340472 2.580832 5.308669 3.203785 3.745237 4.572323 4.957044 1.425683 9.022285 7.589748 0.000000 2.859215 12.287953 9.860138 3.701243 11.407542 10.144085 7.777424 4.997721 6.907469 7.405632 5.502629 6.116685 9.238595 1.418771 2.498027 10.057116 0.000000 3.699969 11.898779 9.070891 2.938564 10.841932 9.459567 7.146341 4.327210 6.661003 6.402787 5.343652 5.010943 8.621516 1.420791 2.583831 9.534825 2.448532 0.000000 7.021260 2.815751 4.916770 6.665391 2.462479 3.787643 3.147373 5.360119 3.223379 4.368872 4.433479 5.318779 2.604022 8.786475 7.348388 1.504731 9.755215 9.366467 0.000000 4.258376 13.654758 11.073261 4.881943 12.745525 11.423421 9.077350 6.249256 8.270720 8.598695 6.864858 7.256956 10.550817 2.455371 3.808241 11.397766 1.409652 2.826088 11.101918 0.000000 4.863745 13.307844 10.380756 4.334978 12.244445 10.823669 8.545717 5.729917 8.068389 7.755063 6.740271 6.356208 10.017860 2.457371 3.866542 10.942052 2.824931 1.412186 10.763517 2.447520 0.000000 5.091284 14.129337 11.311399 5.139693 13.132431 11.734508 9.420326 6.559718 8.784853 8.754717 7.400442 7.362334 10.904527 2.839514 4.346695 11.802813 2.447952 2.449374 11.563505 1.415283 1.414082 0.000000 4.689075 4.927487 4.558621 4.652097 4.289985 3.952425 2.181287 3.425233 1.095757 3.432421 2.155390 3.898306 2.762810 6.659323 5.152780 3.018098 7.468977 7.488906 2.811273 8.864250 8.883134 9.498634 0.000000 6.413463 6.203329 2.522354 4.592072 4.792767 2.943732 2.181875 3.443525 3.430407 1.092295 3.927539 2.163650 2.735373 7.004450 5.919136 3.971160 8.275351 7.069767 4.826315 9.402794 8.364948 9.445335 4.343373 0.000000 2.195488 7.364935 6.030657 2.749807 6.632586 5.846543 3.468175 2.174659 2.184150 3.926056 1.090894 3.438442 4.723197 4.288842 2.792080 5.285722 5.000719 5.289735 4.930339 6.400501 6.630353 7.107005 2.494148 5.018125 0.000000 4.893631 8.261384 4.657621 2.638535 6.954460 5.195299 3.448091 2.185919 3.901371 2.165993 3.447525 1.098039 4.688380 4.808924 4.032925 5.868739 6.142338 4.681598 6.292673 7.131570 5.923875 7.041063 4.996140 2.482584 4.346795 0.000000 3.223386 9.667609 6.541681 1.022290 8.521453 6.967972 4.770050 2.071985 4.513073 3.931729 3.377412 2.529656 6.225182 2.532621 2.064202 7.265725 3.878749 2.529726 7.336117 4.849313 3.859589 4.844378 5.479126 4.608258 3.750716 2.288795 0.000000 2.512036 12.020123 9.850330 3.978812 11.230740 10.059940 7.714769 5.095794 6.700767 7.531282 5.329386 6.344794 9.129775 2.161937 2.648586 9.883153 1.094768 3.430102 9.531667 2.189811 3.919304 3.449388 7.121952 8.474043 4.656599 6.540648 4.385309 0.000000 4.050990 11.355553 8.462124 2.689241 10.242585 8.859120 6.603792 3.923982 6.300036 5.735091 5.092043 4.362177 8.046643 2.197835 2.841967 8.971733 3.451700 1.097514 8.860771 3.922429 2.163921 3.433316 7.212747 6.307618 5.242898 3.909548 2.061723 4.345211 0.000000 6.144624 3.893802 5.059041 5.761289 3.346170 4.115099 2.755708 4.525474 2.655123 3.842254 3.659981 4.587592 2.751210 7.825541 6.422494 2.153910 8.822995 8.369518 1.100041 10.145673 9.755214 10.569004 2.468182 4.438702 4.159085 5.553512 6.437132 8.653231 7.859702 0.000000 6.980354 2.924210 5.436757 6.963457 2.961353 4.305615 3.665871 5.700638 3.390072 5.016615 4.565409 5.872592 3.190531 8.960670 7.484626 2.159816 9.801498 9.687822 1.105698 11.179530 11.081495 11.767270 2.638577 5.590746 4.858492 6.912913 7.733990 9.456853 9.293916 1.787246 0.000000 7.915789 2.638880 5.640780 7.538326 2.609211 4.457688 4.089050 6.267965 4.268281 5.183210 5.414219 6.155500 3.424565 9.623437 8.224241 2.155239 10.616853 10.134653 1.102581 11.938826 11.513430 12.352604 3.891193 5.512416 5.894034 7.064308 8.171724 10.423985 9.579055 1.801860 1.773085 0.000000 4.912704 14.425600 11.939206 5.832059 13.568904 12.274911 9.940804 7.156646 9.055104 9.539008 7.655165 8.223945 11.398780 3.445841 4.671357 12.218369 2.173536 3.921430 11.885930 1.095347 3.440801 2.180393 9.568714 10.373001 7.090325 8.146997 5.868991 2.525972 5.017642 10.951597 11.886900 12.736541 0.000000 5.824573 13.836524 10.780969 5.006644 12.722431 11.270243 9.065750 6.338398 8.724559 8.155443 7.455512 6.773220 10.510592 3.448082 4.755150 11.453685 3.920237 2.175400 11.317045 3.441124 1.095438 2.179601 9.598995 8.653430 7.454901 6.196983 4.376705 5.014475 2.482398 10.299153 11.720218 12.017471 4.347419 0.000000 6.161335 15.214772 12.328662 6.212381 14.208172 12.784735 10.491487 7.633514 9.877019 9.787025 8.494749 8.387901 11.974619 3.935074 5.442086 12.882397 3.441033 3.441629 12.642509 2.182329 2.179619 1.095561 10.594161 10.440586 8.198384 8.005201 5.861166 4.358873 4.333623 11.640006 12.854184 13.418035 2.514209 2.510906 0.000000 9.145344 2.124072 3.258864 8.254680 1.040245 2.062284 3.974676 6.835755 4.877432 4.852206 6.253197 6.222885 2.489997 10.648347 9.244231 2.039250 11.702907 11.100945 3.378953 13.028104 12.493182 13.393988 4.728359 4.683986 7.032261 6.985637 8.688082 11.543032 10.492040 4.171473 3.820785 3.635983 13.857319 12.953434 14.462741 0.000000 10.261803 0.995744 5.749351 9.703341 1.960567 4.486606 5.605718 8.316394 6.163101 6.651550 7.521689 7.920289 4.298371 11.968156 10.531976 3.037391 12.979672 12.466524 3.339974 14.327819 13.866747 14.742308 5.736699 6.631262 8.111723 8.756884 10.252255 12.758754 11.865751 4.365184 3.612396 2.852488 15.128339 14.343230 15.818848 2.576141 0.000000 C16H15N3O3 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 0 282.18949999999984 AuxInfo=1/0/N:19,22,20,21,17,18,9,10,11,12,16,7,14,8,13,15,4,5,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,22.1/rA:37O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3;;s4;s7;s7;s8s9;s8s10;s6s7;;s1s4s14;s5s13;s14;s14;s16;s17;s18;s20s21;s9;s10;s11;s12;s4;s17;s18;s19;s19;s19;s20;s21;s22;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9256374 0.0877914 0.0832712 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= 68403 LenC2= 10322 LenP2D= 32714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.04D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1006.85734970317 -1006.84099025465 0.016359448523 -1006.43090405848 0.410086196167 -1005.85633225994 0.574571798541 -1005.85636345204 -0.000031192104 -1006.26834436301 -0.411980910965 -1005.78121932942 0.487125033592 -1003.83523340190 1.945985927520 -1006.79850243177 -2.963269029874 -1006.76724181001 0.031260621762 -1007.20162037758 -0.434378567571 -1007.20911207754 -0.007491699962 -1007.24104677269 -0.031934695145 -1007.24378193633 -0.002735163639 -1007.24426777278 -0.000485836454 -1007.24431926435 -0.000051491571 -1007.24434122402 -0.000021959666 -1007.24434345648 -0.000002232464 -1007.24434399981 -0.000000543328 -1007.24434424951 -0.000000249700 -1007.24434426521 -0.000000015696 -1007.24434426665 -0.000000001442 -1007.24434426708 -0.000000000437 -1007.24434426714 -0.000000000057 -1007.24434426714 0.000000000005 -1007.24434427 25 1.002443590823e+03 -5.502748653181e+03 1.916749353645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128657. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.03D+03 1.84D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 4.35D+02 3.10D+00. 111 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.13D+00 1.22D-01. 111 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.89D-03 4.49D-03. 93 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.77D-07 5.85D-05. 18 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.44D-11 5.11D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.38D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 558 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.105 13.068 197.001 -8.858 13.446 124.041 674.164 60.833 539.980 -39.825 8.559 254.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3048.800S 2018-03-13T22:58:44.000+01:00 -18.83497 -18.76388 -18.74226 -14.08823 -14.06570 -14.04973 -10.01298 -9.99082 -9.95953 -9.93885 -9.93243 -9.92830 -9.92333 -9.92283 -9.91984 -9.91984 -9.91817 -9.91744 -9.91259 -9.91068 -9.90891 -9.90223 -1.01630 -0.99068 -0.95590 -0.86984 -0.84840 -0.79302 -0.78035 -0.73712 -0.70571 -0.69773 -0.69033 -0.68110 -0.67375 -0.60583 -0.58152 -0.56924 -0.56647 -0.55416 -0.53188 -0.52433 -0.50949 -0.50256 -0.47792 -0.45977 -0.44158 -0.42845 -0.41850 -0.41653 -0.40542 -0.40088 -0.39771 -0.39021 -0.38806 -0.38425 -0.37891 -0.37472 -0.36865 -0.36368 -0.35546 -0.34478 -0.34294 -0.32621 -0.32292 -0.31398 -0.30889 -0.30667 -0.29748 -0.28105 -0.27534 -0.24318 -0.23983 -0.23008 -0.21752 -0.21044 -0.18793 -0.15286 -0.11422 -0.08553 -0.05387 -0.04996 -0.03948 -0.01728 0.00373 0.01932 0.04071 0.04675 0.08015 0.08823 0.09135 0.09494 0.10269 0.10485 0.11976 0.12589 0.12803 0.13337 0.14401 0.14604 0.15281 0.15935 0.15956 0.16594 0.17449 0.18221 0.19342 0.20035 0.20311 0.21306 0.21895 0.22327 0.23104 0.24044 0.24610 0.25140 0.25760 0.26211 0.27352 0.27525 0.28022 0.28857 0.29250 0.29645 0.30520 0.30825 0.32419 0.32561 0.33109 0.33647 0.34583 0.34664 0.35160 0.35334 0.35712 0.36682 0.37419 0.38096 0.38757 0.38959 0.39500 0.39834 0.40252 0.40912 0.41777 0.42078 0.42412 0.42710 0.43739 0.44036 0.44365 0.44856 0.45706 0.46839 0.47182 0.47642 0.49371 0.49491 0.50537 0.51566 0.52600 0.53189 0.54215 0.55831 0.56333 0.57561 0.59944 0.60570 0.61270 0.61324 0.62108 0.62870 0.63624 0.64370 0.64766 0.65226 0.66654 0.69828 0.70124 0.71620 0.73209 0.74074 0.75184 0.76736 0.79324 0.79672 0.82315 0.84332 0.85460 0.86672 0.88066 0.88800 0.89646 0.90907 0.92141 0.93094 0.94007 0.94413 0.95469 0.96392 0.98355 0.98560 1.02228 1.03090 1.04600 1.05030 1.08028 1.09996 1.10401 1.11610 1.13693 1.15711 1.17277 1.18308 1.20410 1.23400 1.25179 1.28885 1.29937 1.33462 1.38169 1.42329 1.46616 1.48253 1.49229 1.53778 1.68482 1.71965 22.26430 22.31755 22.46996 22.48946 22.54019 22.57395 22.57610 22.58217 22.60036 22.64660 22.65204 22.66378 22.69698 22.72650 22.76085 22.78544 31.39621 31.49237 31.50138 41.40075 41.51993 41.55938 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 O O O N N N 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 -0.265006 -0.385860 -0.270400 -0.471756 -0.319076 -0.071043 0.362431 0.491470 -0.360173 -0.335995 -0.368485 -0.477100 -0.082145 0.250714 0.133007 0.302151 -0.341991 -0.356187 -0.766092 -0.222582 -0.236750 -0.226076 0.237824 0.260268 0.309199 0.219192 0.312479 0.274781 0.216207 0.267768 0.261579 0.235012 0.234197 0.231184 0.234333 0.348619 0.374302 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N N C C C C C C C C C C C C C C C C -0.265006 -0.011558 -0.270400 -0.159276 0.029543 -0.071043 0.362431 0.491470 -0.122349 -0.075727 -0.059286 -0.257909 -0.082145 0.250714 0.133007 0.302151 -0.067209 -0.139980 -0.001733 0.011615 -0.005566 0.008257 0.00000 1.16771654e-01 -3.19992975e-01 1.81961759e+00 4.16104874e+02 1.30682868e+01 1.97000578e+02 -8.85766771e+00 1.34460460e+01 1.24040725e+02 -5.2720 -2.4176 0.0004 0.0006 0.0011 3.0264 21.2360 25.4519 46.4344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2115 25.4264 46.4336 51.6435 64.9995 74.3094 99.2383 117.6749 135.5853 152.8731 165.1216 175.5998 188.7269 237.9840 260.2201 275.6989 285.3852 313.1359 335.3278 351.7862 380.1595 401.8946 409.0733 415.8701 435.6247 472.1873 481.0739 532.8531 557.8154 610.5124 614.2564 637.9155 642.9447 657.6466 675.1906 685.7359 702.8414 711.7471 742.6651 789.1511 798.7819 820.7719 827.1011 852.9332 861.5997 868.3202 932.6314 933.9907 944.5485 982.9995 986.1937 988.1234 989.2015 1004.0659 1005.7050 1023.8750 1033.5320 1039.4355 1080.0991 1083.3677 1094.3133 1130.6728 1174.2281 1191.3536 1193.8419 1201.9342 1244.7198 1263.1830 1286.8361 1308.0425 1318.7219 1322.0102 1356.6271 1359.9423 1384.7938 1401.6430 1412.3219 1429.4575 1434.4584 1444.3045 1468.0050 1475.3704 1494.2949 1508.0751 1555.2413 1573.5047 1585.3149 1608.8182 1609.5931 1620.6290 2998.4090 3080.4249 3111.4900 3112.8195 3125.1326 3132.9462 3139.5020 3145.7819 3159.1966 3170.7788 3182.4595 3195.9175 3294.2412 3499.6166 3530.4209 6.0097 4.6212 5.5968 5.5633 4.6654 4.0089 5.7776 3.1674 2.8979 2.3133 3.3776 6.0040 5.7819 5.1939 4.5282 8.6406 3.3753 2.1348 3.5507 2.8368 4.7726 2.8090 3.2807 4.0263 4.6174 6.2251 4.6322 2.7965 6.3733 4.6748 6.2516 5.6786 1.4237 3.7854 4.0739 4.9185 1.5196 5.7920 3.9847 2.4733 2.0741 1.7032 3.3758 1.3324 1.6228 3.6160 2.0461 1.4859 1.4703 1.4315 2.0655 1.5923 4.9897 2.9750 1.3476 2.5198 1.9538 1.5444 2.0127 3.5267 2.2646 1.4557 1.0583 1.1342 1.4311 1.5506 3.3049 2.0072 1.4039 1.6115 1.3473 2.5447 2.5474 4.2699 9.0483 1.2517 3.7752 2.6113 2.2558 1.1588 1.3609 2.0838 2.2307 2.8221 3.9766 7.4662 4.2609 5.0401 6.0355 6.3961 1.0391 1.0942 1.0902 1.0881 1.1000 1.0867 1.0905 1.0918 1.0956 1.1006 1.0944 1.0946 1.0773 1.0684 1.0758 0.0016 0.0018 0.0071 0.0087 0.0116 0.0130 0.0335 0.0258 0.0314 0.0319 0.0543 0.1091 0.1213 0.1733 0.1807 0.3870 0.1620 0.1233 0.2352 0.2068 0.4064 0.2673 0.3235 0.4103 0.5163 0.8178 0.6316 0.4678 1.1684 1.0266 1.3898 1.3615 0.3467 0.9646 1.0942 1.3627 0.4423 1.7288 1.2949 0.9075 0.7797 0.6760 1.3606 0.5711 0.7098 1.6064 1.0486 0.7637 0.7729 0.8150 1.1836 0.9160 2.8767 1.7671 0.8031 1.5563 1.2296 0.9831 1.3834 2.4387 1.5978 1.0965 0.8597 0.9485 1.2017 1.3198 3.0168 1.8870 1.3697 1.6245 1.3805 2.6203 2.7623 4.6527 10.2232 1.4488 4.4367 3.1438 2.7349 1.4243 1.7280 2.6725 2.9347 3.7816 5.6670 10.8914 6.3094 7.6861 9.2129 9.8977 5.5044 6.1173 6.2188 6.2117 6.3296 6.2845 6.3326 6.3660 6.4425 6.5194 6.5306 6.5869 6.8882 7.7097 7.9001 2.4383 1.6552 0.5743 3.8350 1.3777 0.5296 4.2561 4.9559 10.7769 0.7644 1.7339 0.1390 10.9142 5.2930 21.5650 11.5620 35.8561 56.1447 49.5465 13.0544 4.3307 0.2325 0.4020 1.6894 8.4777 2.8636 0.6884 32.2427 1.5664 3.7714 0.8557 7.0655 23.4434 40.5527 2.8841 10.5921 105.0936 1.1616 25.3784 13.4294 416.7061 14.7187 4.1472 0.6758 26.9849 23.1409 31.0109 4.6081 14.4445 2.8211 35.0650 10.2489 1.1344 18.3928 1.4986 21.7395 19.0877 3.5652 21.0514 40.4057 5.6110 23.3022 1.9491 13.5275 69.6913 65.5208 108.5751 36.6195 71.5161 23.5016 1.6608 145.3240 287.2861 69.5725 2.8182 40.4152 37.9984 22.8262 9.9620 24.2353 38.8817 58.7391 178.2928 310.0718 145.1178 90.1110 56.1897 58.1098 7.1050 32.9325 5.7407 15.5759 27.6206 12.2325 7.1519 0.6123 10.5044 20.6758 16.5159 25.5043 3.2027 6.8907 24.6827 60.0635 10.8497 8 8 8 7 7 7 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 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