Gaussian 09 GINC-KIMIK2021 CBGUSER 000218440 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.15889999999985 0 1 AuxInfo=1/0/N:20,18,19,21,22,17,15,11,16,12,14,13,10,6,7,9,8,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NNN2CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;;s8;;s1;s2s6s11;s6s7s8;s3s7s11;;s4s9s15;s1s5;s15;s15;s17;s10s18;s10s19;s11;s6;s8;s9;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2989.inp" -scrdir="/scratch/" chk=000218440.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 000218440 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 15 15 15 17 18 18 19 19 20 20 20 21 22 11 17 12 14 16 17 12 13 24 13 14 9 13 25 16 26 21 22 12 14 23 16 18 19 20 21 27 22 28 29 30 31 32 33 1.4298 1.403 1.2036 1.2007 1.2095 1.2035 1.4364 1.4146 1.0276 1.323 1.4142 1.4085 1.4404 1.0404 1.444 1.0368 1.3575 1.3579 1.5296 1.5604 1.1265 1.4946 1.3977 1.3995 1.4806 1.4064 1.0891 1.4056 1.0947 1.1044 1.1045 1.1035 1.0973 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 12 13 13 9 9 13 8 8 16 21 1 1 1 12 12 14 2 2 6 6 6 7 3 3 7 16 16 18 4 4 9 1 1 5 15 15 21 15 15 22 17 17 17 29 29 30 10 10 18 10 10 19 1 6 6 6 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 17 13 24 24 14 13 25 25 16 26 26 22 12 14 23 14 23 23 6 11 11 7 8 8 7 11 11 18 19 19 9 15 15 5 20 20 21 27 27 22 28 28 29 30 31 30 31 31 18 32 32 19 33 33 118.7953 121.6358 117.0706 121.1737 122.7838 116.1387 110.3686 114.762 118.0671 111.4056 117.7765 118.3294 110.1191 110.1403 101.347 116.8032 108.6956 108.5892 117.7418 125.9436 116.2417 124.1163 115.7725 119.7162 121.5711 121.1941 117.1951 120.543 119.1063 120.3291 119.6242 126.8226 113.399 120.5402 107.5528 131.9038 117.8834 121.2085 120.9061 117.9192 121.2888 120.7855 110.654 112.7651 110.9209 107.3063 107.2282 107.7263 122.7957 116.0887 121.1153 122.7414 116.1656 121.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 13 13 24 24 12 12 24 24 14 14 13 13 13 13 25 25 9 9 25 25 8 8 26 26 22 22 21 21 1 1 14 14 23 23 1 1 12 12 23 23 18 18 19 19 16 16 19 19 16 16 18 18 1 1 1 5 5 5 15 15 27 27 15 15 28 28 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 17 17 12 12 12 12 13 13 13 13 13 13 14 14 9 9 9 9 13 13 13 13 16 16 16 16 21 21 22 22 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 12 14 23 5 20 2 11 2 11 7 8 7 8 6 8 3 11 16 26 16 26 6 7 6 7 4 15 4 15 18 32 19 33 2 6 2 6 2 6 3 7 3 7 3 7 4 9 4 9 21 27 21 27 22 28 22 28 29 30 31 29 30 31 10 32 10 32 10 33 10 33 -63.3224 66.9076 -178.2636 3.8508 -176.734 177.0339 -5.8861 0.971 178.051 0.932 173.6726 176.8343 -10.4251 -2.2465 -174.7177 -174.0141 8.2515 -77.1292 63.7929 55.7051 -163.3729 174.9782 -11.9403 44.1856 -142.7329 -24.0668 160.1419 -162.5126 21.6961 -0.1265 179.7159 0.4528 -179.5903 -45.1683 138.0242 -171.7456 11.4469 65.024 -111.7835 42.9816 -139.2749 169.5484 -12.7081 -67.1664 110.577 -64.9472 110.4816 113.3672 -71.204 178.5649 -0.9147 0.2711 -179.2085 -178.2908 0.7887 0.0274 179.1069 117.0888 -3.1069 -124.0321 -63.5879 176.2164 55.2911 -0.2293 179.936 179.252 -0.5827 -0.405 179.6402 -179.4894 0.5559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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 33 33 33 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= 11935 NPrTT= 62623 LenC2= 10015 LenP2D= 31938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.65D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00124 0.00208 0.00618 0.00905 0.00960 0.01215 0.01219 0.01421 0.01677 0.01741 0.01992 0.02019 0.02040 0.02067 0.02080 0.02098 0.02195 0.02321 0.02441 0.02728 0.03355 0.03487 0.03668 0.04490 0.05078 0.05390 0.06140 0.06299 0.07610 0.08761 0.12135 0.15572 0.15809 0.15828 0.15959 0.15997 0.16010 0.16064 0.16126 0.16519 0.17939 0.21131 0.21839 0.21981 0.22387 0.22846 0.22980 0.23187 0.23923 0.24204 0.24415 0.25038 0.25094 0.25246 0.25408 0.26308 0.26365 0.27799 0.28792 0.29270 0.31056 0.32420 0.33194 0.33266 0.33399 0.33918 0.33979 0.34264 0.34453 0.34932 0.35398 0.38315 0.39083 0.41051 0.41355 0.41566 0.42215 0.42616 0.43140 0.43483 0.44244 0.44545 0.45355 0.45628 0.48902 0.51749 0.52307 0.62956 0.87695 0.96874 1.02614 1.03826 RFO step: Lambda=-1.03227435D-08. 1 2 0.00067992 0.00000026 0.00000018 0.00000010 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 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 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 2.77036 2.66905 2.36313 2.36836 2.41666 2.36304 2.66885 2.64495 1.93772 2.52016 2.64626 2.63772 2.58229 1.94288 2.61107 1.94715 2.58469 2.58280 2.91934 2.96610 2.09200 2.82604 2.67700 2.68143 2.84125 2.66671 2.06692 2.66943 2.06997 2.08814 2.08245 2.07722 2.06964 2.06984 1.98187 2.13257 2.02216 2.12014 2.09444 2.05370 1.97020 2.25928 2.03752 1.95537 2.29027 2.04171 1.93045 1.94445 1.80397 2.01391 1.88101 1.87586 2.11462 2.17609 1.99052 2.19599 2.04374 2.04326 2.14675 2.09871 2.03535 2.05037 2.16933 2.06348 2.07581 2.16070 2.04667 2.11833 1.93246 2.23235 2.07599 2.08343 2.12376 2.07137 2.14224 2.06954 1.90446 1.92904 1.91734 1.87799 1.90592 1.92842 2.15541 2.02010 2.10768 2.15841 2.02115 2.10362 -1.12799 1.13657 -3.13719 0.07266 -3.05938 3.03572 -0.17012 0.03051 3.10785 -0.05884 3.10422 2.93880 -0.18132 -0.00525 3.11487 -2.92907 0.28662 3.13212 -0.00188 -0.00560 -3.13960 3.09307 -0.02897 -0.05314 3.10801 -0.01093 3.13373 3.12130 -0.01722 -0.00179 3.13950 0.00246 -3.13734 -0.55580 2.65265 -2.78280 0.42566 1.40454 -1.67019 0.49806 -2.71547 2.71802 -0.49551 -1.46650 1.60316 -0.06711 3.07125 3.07038 -0.07445 -3.14120 0.00170 0.00424 -3.13604 -3.14108 -0.00922 -0.00362 3.12824 1.29022 -0.77157 -2.90404 -1.84103 2.38036 0.24789 -0.00156 3.14034 3.13868 -0.00260 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0.00013 -0.00001 0.00000 0.00002 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00005 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00009 0.00005 -0.00007 -0.00003 -0.00007 0.00001 0.00004 -0.00006 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00005 -0.00001 0.00003 -0.00004 0.00001 -0.00003 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00005 -0.00002 0.00005 0.00000 0.00003 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00007 -0.00006 -0.00007 0.00012 0.00021 -0.00009 -0.00021 0.00001 -0.00012 -0.00012 -0.00003 -0.00022 -0.00012 0.00015 0.00005 0.00019 0.00017 0.00005 0.00010 0.00033 0.00037 0.00022 0.00030 -0.00011 -0.00002 -0.00003 0.00009 -0.00008 0.00004 0.00003 0.00000 -0.00004 -0.00001 0.00045 0.00058 0.00035 0.00048 0.00050 0.00064 -0.00058 -0.00055 -0.00051 -0.00048 -0.00064 -0.00062 0.00040 0.00027 0.00042 0.00029 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00006 0.00001 0.00008 0.00065 0.00059 0.00057 0.00074 0.00068 0.00066 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00005 -0.00008 2.77026 2.66918 2.36312 2.36836 2.41668 2.36299 2.66886 2.64496 1.93772 2.52015 2.64627 2.63770 2.58226 1.94287 2.61106 1.94713 2.58468 2.58281 2.91933 2.96612 2.09201 2.82603 2.67699 2.68143 2.84124 2.66672 2.06692 2.66942 2.06997 2.08814 2.08243 2.07724 2.06964 2.06984 1.98187 2.13256 2.02217 2.12014 2.09439 2.05372 1.97020 2.25925 2.03753 1.95538 2.29025 2.04170 1.93048 1.94454 1.80402 2.01384 1.88098 1.87579 2.11462 2.17613 1.99046 2.19601 2.04371 2.04327 2.14676 2.09874 2.03531 2.05033 2.16938 2.06347 2.07585 2.16066 2.04668 2.11830 1.93243 2.23241 2.07599 2.08342 2.12377 2.07137 2.14229 2.06948 1.90445 1.92909 1.91734 1.87802 1.90586 1.92840 2.15541 2.02012 2.10766 2.15842 2.02114 2.10362 -1.12806 1.13651 -3.13726 0.07278 -3.05918 3.03563 -0.17034 0.03052 3.10773 -0.05896 3.10420 2.93858 -0.18144 -0.00511 3.11492 -2.92888 0.28679 3.13217 -0.00179 -0.00528 -3.13923 3.09329 -0.02866 -0.05325 3.10798 -0.01096 3.13382 3.12122 -0.01718 -0.00176 3.13950 0.00242 -3.13735 -0.55535 2.65324 -2.78245 0.42614 1.40504 -1.66955 0.49749 -2.71602 2.71752 -0.49599 -1.46714 1.60254 -0.06671 3.07152 3.07080 -0.07416 -3.14120 0.00173 0.00422 -3.13603 -3.14109 -0.00915 -0.00361 3.12832 1.29087 -0.77098 -2.90347 -1.84030 2.38104 0.24855 -0.00157 3.14037 3.13865 -0.00259 0.00027 3.13995 -3.13207 0.00761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.003470 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.949927e-08 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 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 15 15 15 17 18 18 19 19 20 20 20 21 22 11 17 12 14 16 17 12 13 24 13 14 9 13 25 16 26 21 22 12 14 23 16 18 19 20 21 27 22 28 29 30 31 32 33 1.466 1.4124 1.2505 1.2533 1.2788 1.2505 1.4123 1.3996 1.0254 1.3336 1.4003 1.3958 1.3665 1.0281 1.3817 1.0304 1.3678 1.3668 1.5448 1.5696 1.107 1.4955 1.4166 1.419 1.5035 1.4112 1.0938 1.4126 1.0954 1.105 1.102 1.0992 1.0952 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 12 13 13 9 9 13 8 8 16 21 1 1 1 12 12 14 2 2 6 6 6 7 3 3 7 16 16 18 4 4 9 1 1 5 15 15 21 15 15 22 17 17 17 29 29 30 10 10 18 10 10 19 1 6 6 6 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 17 13 24 24 14 13 25 25 16 26 26 22 12 14 23 14 23 23 6 11 11 7 8 8 7 11 11 18 19 19 9 15 15 5 20 20 21 27 27 22 28 28 29 30 31 30 31 31 18 32 32 19 33 33 113.5526 122.1875 115.8613 121.4749 120.0024 117.6682 112.8841 129.4472 116.7411 112.0343 131.2228 116.9816 110.6065 111.4087 103.36 115.3888 107.7738 107.4787 121.1585 124.6807 114.0483 125.8212 117.0979 117.0702 122.9995 120.247 116.6169 117.4777 124.2935 118.2284 118.9353 123.7989 117.2655 121.3715 110.7216 127.9042 118.9453 119.372 121.6827 118.6808 122.7413 118.5757 109.1177 110.526 109.8555 107.6007 109.201 110.4901 123.4957 115.7433 120.761 123.6678 115.8034 120.5288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 11 11 13 13 24 24 12 12 24 24 14 14 13 13 13 13 25 25 9 9 25 25 8 8 26 26 22 22 21 21 1 1 14 14 23 23 1 1 12 12 23 23 18 18 19 19 16 16 19 19 16 16 18 18 1 1 1 5 5 5 15 15 27 27 15 15 28 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 11 11 11 17 17 12 12 12 12 13 13 13 13 13 13 14 14 9 9 9 9 13 13 13 13 16 16 16 16 21 21 22 22 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 12 14 23 5 20 2 11 2 11 7 8 7 8 6 8 3 11 16 26 16 26 6 7 6 7 4 15 4 15 18 32 19 33 2 6 2 6 2 6 3 7 3 7 3 7 4 9 4 9 21 27 21 27 22 28 22 28 29 30 31 29 30 31 10 32 10 32 10 33 10 -64.6289 65.1207 -179.7477 4.163 -175.2897 173.934 -9.7474 1.7483 178.0669 -3.3713 177.859 168.381 -10.3887 -0.301 178.469 -167.8235 16.4223 179.4571 -0.1078 -0.321 -179.8859 177.2201 -1.6597 -3.0447 178.0756 -0.6265 179.5496 178.8373 -0.9866 -0.1027 179.8803 0.141 -179.7563 -31.8452 151.9859 -159.4425 24.3887 80.4742 -95.6947 28.537 -155.5848 155.7313 -28.3905 -84.024 91.8542 -3.845 175.9695 175.9197 -4.2657 -179.9777 0.0976 0.2429 -179.6818 -179.9707 -0.5281 -0.2076 179.235 73.9243 -44.2078 -166.3892 -105.4835 136.3845 14.203 -0.0896 179.9282 179.8333 -0.1489 0.0144 179.907 -179.4518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.15889999999985 AuxInfo=1/0/N:20,18,19,21,22,17,15,11,16,12,14,13,10,6,7,9,8,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NNN2CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;;s8;;s1;s2s6s11;s6s7s8;s3s7s11;;s4s9s15;s1s5;s15;s15;s17;s10s18;s10s19;s11;s6;s8;s9;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889401 0.000000 2.827172 4.798443 0.000000 6.534787 6.369946 5.497325 0.000000 2.265616 3.375546 3.530923 5.070422 0.000000 3.618183 2.263033 4.080768 4.350118 3.392980 0.000000 3.637088 4.110537 2.284676 3.704428 3.524381 2.418840 0.000000 5.481597 4.679809 4.675058 2.752945 4.868152 2.418169 2.390472 0.000000 6.249759 5.930427 4.826001 2.296698 5.558140 3.686649 2.730701 1.408503 0.000000 9.248533 10.203346 6.801014 5.100186 8.456095 8.221700 6.191234 6.393696 5.054711 0.000000 1.429816 2.439148 2.411870 5.782092 2.713027 2.519083 2.540051 4.291537 5.114459 8.548544 0.000000 2.426629 1.203574 3.731616 5.469550 2.859030 1.436400 2.912901 3.760222 4.904662 9.039501 1.529578 0.000000 4.045991 3.556357 3.487166 3.371639 3.662722 1.414576 1.323023 1.440378 2.417872 6.829120 2.862646 2.489138 0.000000 2.452655 3.770529 1.200683 4.888200 2.997802 2.882614 1.414234 3.714331 4.141206 7.037735 1.560369 2.631886 2.403476 0.000000 7.326348 7.753648 5.359208 2.421481 6.336804 5.658707 4.014924 3.731538 2.456231 2.796956 6.490033 6.651394 4.311288 5.159335 0.000000 6.539447 6.547264 5.055369 1.209527 5.430625 4.400198 3.252775 2.446012 1.444013 4.291182 5.639486 5.521826 3.158072 4.541565 1.494569 0.000000 1.403010 3.369983 3.363684 6.134233 1.203538 3.929446 3.978450 5.648005 6.356029 9.117290 2.438312 2.985797 4.303121 3.038053 7.165649 6.357298 0.000000 8.700966 9.024353 6.735730 3.159586 7.593864 6.881974 5.389721 4.785757 3.469988 2.426724 7.871029 7.956416 5.572375 6.556529 1.397692 2.512055 8.477514 0.000000 6.891654 7.790779 4.560988 3.432668 6.183483 5.865010 3.775949 4.287489 3.124599 2.425784 6.139990 6.620674 4.483128 4.653941 1.399505 2.495445 6.828460 2.426451 0.000000 2.326749 4.465737 4.336422 7.432504 2.453810 5.372743 5.370430 7.122628 7.783212 10.144106 3.679376 4.314017 5.778700 4.300492 8.398543 7.692723 1.480650 9.684905 7.959923 0.000000 9.542393 10.150142 7.320326 4.475855 8.540452 8.054140 6.309155 6.020030 4.656596 1.357477 8.770494 9.035470 6.694446 7.346428 2.402131 3.784915 9.340336 1.406426 2.762373 10.458025 0.000000 7.995556 9.115131 5.475080 4.663616 7.364148 7.239732 5.059265 5.648741 4.416932 1.357915 7.322019 7.932548 5.856240 5.785613 2.403460 3.774196 7.934262 2.763678 1.405639 8.948421 2.331556 0.000000 1.986728 2.820484 2.793245 6.692761 3.779524 3.193472 3.201514 4.910957 5.722287 9.123377 1.126465 2.170973 3.563630 2.196433 7.195624 6.420251 3.295797 8.578654 6.754697 4.297444 9.420056 7.865741 0.000000 4.441698 2.468925 5.104273 4.531842 4.024230 1.027595 3.335289 2.613700 4.001821 8.789036 3.447749 2.112499 2.135850 3.907925 6.109993 4.731598 4.644594 7.220809 6.511790 6.040480 8.478863 7.907993 4.053567 0.000000 5.936982 4.802815 5.469673 2.568207 5.028352 2.644885 3.217388 1.040414 2.021498 6.887802 4.855115 4.062135 2.100599 4.461310 4.121607 2.679011 5.933719 5.007195 4.907180 7.392218 6.343399 6.268284 5.562003 2.476741 0.000000 6.291376 6.208576 4.528282 3.187908 5.926091 4.046759 2.663522 2.030950 1.036790 4.795133 5.093981 5.117274 2.713812 3.988578 2.595909 2.134364 6.573712 3.651214 2.874678 7.973674 4.612733 4.053519 5.542143 4.508202 2.881948 0.000000 9.219238 9.248528 7.479774 3.114216 7.973160 7.071115 5.909483 4.885392 3.677714 3.406392 8.359634 8.254260 5.858493 7.161467 2.171881 2.744720 8.942888 1.089070 3.420370 10.188733 2.176595 3.852379 9.105288 7.259303 4.897080 4.067038 0.000000 5.878667 6.960427 3.469969 3.595356 5.369259 5.179660 2.914074 3.974514 3.077545 3.410181 5.150625 5.772656 3.840592 3.628622 2.179088 2.720426 5.903196 3.425925 1.094730 7.027699 3.856711 2.179321 5.737151 5.940631 4.713455 2.739246 4.337897 0.000000 3.062002 5.417241 4.398548 7.486553 2.863089 6.025795 5.645345 7.504775 7.989557 9.788632 4.326962 5.109467 6.212648 4.599470 8.277311 7.734112 2.136752 9.517432 7.746545 1.104438 10.178899 8.612596 4.981191 6.746474 7.803632 8.157886 10.079033 6.850144 0.000000 2.353767 4.650284 4.496868 8.250410 3.318782 5.800765 5.787161 7.666857 8.357087 10.740134 3.781663 4.578889 6.261629 4.558351 9.072782 8.401991 2.162824 10.400850 8.536560 1.104480 11.135029 9.487939 4.115901 6.505124 8.022656 8.441599 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0.29900 0.88528 0.88172 0.74040 0.19335 0.03589 0.15341 1.17431 0.81394 0.76103 0.37862 0.91470 0.90611 0.80731 -0.12695 -0.13192 0.17391 1.17452 0.81384 0.79835 0.26424 0.83932 0.81797 0.84237 0.14023 0.15247 0.03973 1.17462 0.81394 0.81949 0.18386 0.84993 0.81513 0.79828 0.07004 0.08714 0.05321 1.17436 0.81401 0.75503 0.54775 0.91140 0.93392 0.78363 -0.01066 0.20217 0.21681 1.17436 0.81397 0.75421 0.56692 0.95919 0.89629 0.77341 0.21043 -0.02437 0.21811 1.17412 0.81436 0.72609 0.72114 0.90402 0.91082 0.95021 0.17657 0.18179 0.21422 1.17442 0.81418 0.76961 0.48574 0.95843 0.85833 0.76876 0.16385 0.12206 0.20424 1.17443 0.81416 0.76962 0.49298 0.86585 0.94651 0.77177 0.11131 0.17195 0.20276 0.49585 0.21957 0.48277 0.18216 0.48315 0.18841 0.48353 0.17459 0.51377 0.23091 0.50658 0.19324 0.50037 0.24360 0.50254 0.22553 0.50148 0.24802 0.51481 0.23832 0.51400 0.23491 1.1447 3.2625 1.5318 3.7816 -127.9094 -122.1018 -127.1339 -16.5776 -3.9912 6.3481 -2.1944 3.6133 -1.4189 -16.5776 -3.9912 6.3481 21.1329 36.1551 1.3127 24.8231 2.3017 -60.3417 22.1541 -13.5508 -22.7203 20.9145 -8365.5926 -1573.6773 -761.2788 -997.4224 -130.8826 -239.9491 -94.8512 -92.2499 -74.1885 -1859.0615 -1410.4805 -431.9382 13.8909 -94.7524 -82.1872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.15889999999985 AuxInfo=1/0/N:20,18,19,21,22,17,15,11,16,12,14,13,10,6,7,9,8,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NNN2CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;;s8;;s1;s2s6s11;s6s7s8;s3s7s11;;s4s9s15;s1s5;s15;s15;s17;s10s18;s10s19;s11;s6;s8;s9;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868621 0.000000 2.815056 4.810411 0.000000 8.128092 7.079033 6.998800 0.000000 2.323235 3.206533 3.282646 7.429124 0.000000 3.690709 2.320763 4.093357 4.821948 3.487353 0.000000 3.742509 4.179116 2.333102 4.733503 3.638370 2.433594 0.000000 5.498049 4.680017 4.628714 2.631629 4.987925 2.359812 2.303139 0.000000 6.279205 5.926452 4.774194 2.292248 5.732967 3.632067 2.622227 1.395823 0.000000 10.944515 11.072730 8.640986 5.132927 10.296859 8.798531 7.263990 6.521573 5.169734 0.000000 1.466011 2.479676 2.452787 6.789724 2.664964 2.481794 2.528650 4.165123 4.983409 9.780475 0.000000 2.475862 1.250514 3.751439 6.213605 2.800749 1.412294 2.935440 3.675834 4.824233 9.926126 1.544846 0.000000 4.133799 3.596761 3.517544 3.997572 3.832603 1.399645 1.333610 1.366487 2.363681 7.481131 2.805187 2.461612 0.000000 2.508518 3.792109 1.253284 6.115523 2.903169 2.854051 1.400342 3.599178 4.019734 8.457551 1.569595 2.632389 2.367935 0.000000 8.628462 8.369865 6.737305 2.449412 7.973886 6.060963 4.897991 3.727911 2.457401 2.853314 7.367777 7.281415 4.821067 6.238824 0.000000 7.632124 7.043672 6.130675 1.278840 6.982151 4.724365 4.003183 2.364970 1.381718 4.347004 6.319783 6.023208 3.606566 5.401351 1.495476 0.000000 1.412402 3.230648 3.175853 8.291218 1.250466 4.017653 4.094950 5.732858 6.483787 11.057497 2.408081 2.964604 4.444467 2.999513 8.775493 7.801632 0.000000 9.984162 9.533233 8.151882 2.868120 9.283087 7.213614 6.265705 4.853907 3.729289 2.447964 8.695517 8.501860 6.063613 7.625678 1.416606 2.489615 10.124070 0.000000 8.495560 8.711026 6.252729 3.745267 7.903143 6.483860 4.821726 4.324616 2.929840 2.450329 7.342094 7.537927 5.125069 6.014137 1.418951 2.577030 8.627208 2.433453 0.000000 2.399631 4.376970 4.185609 9.771918 2.476755 5.492678 5.511632 7.228265 7.932469 12.338339 3.735295 4.354548 5.942849 4.318470 10.168881 9.253549 1.503524 11.530562 9.928447 0.000000 11.019899 10.791537 8.959592 4.278126 10.323888 8.476062 7.284319 6.125157 4.891593 1.367760 9.773736 9.714225 7.254852 8.586440 2.435804 3.787332 11.144814 1.411163 2.770765 12.502084 0.000000 9.751594 10.104410 7.353149 4.884504 9.157913 7.891454 6.142148 5.732863 4.338939 1.366756 8.645235 8.919854 6.525094 7.257610 2.435736 3.842556 9.865318 2.766954 1.412600 11.107375 2.331329 0.000000 2.030947 2.922421 2.909856 7.122686 3.740373 3.014590 3.027564 4.580519 5.361950 10.054988 1.107040 2.157823 3.308330 2.175534 7.685591 6.662812 3.294268 8.986310 7.660236 4.429112 10.049117 8.935741 0.000000 4.503063 2.511105 5.097064 4.667916 4.091523 1.025398 3.340788 2.586993 3.970507 9.091104 3.411627 2.075903 2.123476 3.867352 6.273534 4.839104 4.715095 7.293654 6.889046 6.141384 8.624506 8.300177 3.898916 0.000000 6.194858 4.919410 5.603763 2.163583 5.613571 2.695980 3.290021 1.028129 2.030146 6.777516 4.871019 4.104291 2.170166 4.518430 3.924247 2.434302 6.404579 4.815815 4.801145 7.901144 6.179331 6.168638 5.254118 2.519237 0.000000 5.859530 5.989911 3.993325 3.281336 5.415019 3.823296 2.126309 2.022166 1.030385 5.168330 4.641345 4.798524 2.430338 3.438823 2.801276 2.201646 6.078285 4.198005 2.747627 7.467937 5.162032 4.122354 5.020223 4.385981 2.894966 0.000000 10.299426 9.540476 8.708606 2.521958 9.571984 7.244055 6.656627 4.927780 4.040035 3.435214 8.971989 8.598776 6.238324 8.050243 2.173253 2.669366 10.445734 1.093768 3.426558 11.889215 2.192950 3.860608 9.255529 7.174739 4.659513 4.715844 0.000000 7.590819 8.070609 5.229391 4.142314 7.062694 5.944578 4.019774 4.015758 2.678974 3.415628 6.509842 6.862452 4.551868 5.100976 2.212360 2.871237 7.722130 3.449119 1.095378 8.978514 3.864003 2.162298 6.849323 6.482346 4.695756 2.130857 4.364840 0.000000 2.768639 5.211025 3.938740 10.136499 3.090244 6.078332 5.666061 7.605120 8.149003 12.268568 4.080693 5.000132 6.320135 4.387190 10.279686 9.493540 2.137719 11.671263 9.889692 1.104996 12.550557 10.987421 4.677227 6.833908 8.374054 7.559926 12.122325 8.882828 0.000000 2.562452 4.330841 4.844135 10.359597 3.252484 5.827886 6.110837 7.770852 8.578840 13.145041 3.992232 4.539985 6.447992 4.880634 10.893592 9.907469 2.153334 12.248728 10.711161 1.101983 13.265603 11.923391 4.485521 6.426916 8.390810 8.159189 12.561428 9.772690 1.780954 0.000000 3.334246 4.852353 4.920111 10.083582 2.657271 5.954261 6.085058 7.634451 8.340341 12.676491 4.539162 4.924144 6.429219 5.024806 10.521197 9.607271 2.142789 11.852064 10.306437 1.099218 12.821951 11.471640 5.347600 6.493726 8.252447 7.922721 12.189739 9.385740 1.796730 1.808502 0.000000 12.060412 11.714775 10.044889 4.952166 11.338462 9.394901 8.323951 7.035167 5.867779 2.090814 10.794609 10.670427 8.221556 9.644133 3.437285 4.672089 12.182670 2.184441 3.865426 13.551463 1.095204 3.305886 11.057134 9.472749 6.983495 6.210437 2.545800 4.957769 13.621917 14.309596 13.854046 0.000000 9.912788 10.559534 7.346186 5.870522 9.373427 8.432887 6.466720 6.414987 5.028744 2.090693 8.904518 9.345294 7.040924 7.436305 3.436743 4.751397 10.012909 3.861771 2.183359 11.164862 3.306610 1.095314 9.187065 8.937803 6.965576 4.612875 4.955226 2.493008 10.938529 12.008314 11.539679 4.174307 0.000000 0.7294378 0.1078145 0.0980717 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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 62623 LenC2= 9503 LenP2D= 30184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.38D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1111.87337632220 -1111.35418459027 0.519191731936 -1112.22666895118 -0.872484360912 -1112.33366671899 -0.106997767808 -1112.35033992933 -0.016673210340 -1112.35863348836 -0.008293559033 -1112.35994275604 -0.001309267681 -1112.35999484757 -0.000052091534 -1112.36000556395 -0.000010716378 -1112.35998725698 0.000018306973 -1112.35998505948 0.000002197501 -1112.35998801156 -0.000002952078 -1112.35998796815 0.000000043402 -1112.35998804734 -0.000000079182 -1112.35998805115 -0.000000003819 -1112.35998805129 -0.000000000140 -1112.35998805134 -0.000000000050 -1112.35998805134 0.000000000007 -1112.35998805 18 1.108354751004e+03 -6.108466819314e+03 2.134281099403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.50378113e-01 1.28356429e+00 6.02649157e-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 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.023888623 -0.016669060 0.006038092 0.068429825 0.029460870 -0.008837075 -0.006243365 -0.079128014 0.005196207 0.021679941 0.024812260 -0.064647417 -0.048942040 0.035144572 -0.037396400 -0.015554996 -0.014748224 0.001837015 -0.009500066 0.007818200 -0.000079562 0.019873908 -0.001310197 -0.017871410 -0.005253418 -0.020159638 0.007918810 -0.008398175 -0.009343371 0.001424821 -0.003818658 0.001174731 0.016402008 -0.067561690 -0.007356458 0.004640748 0.003654973 0.003715504 0.005591581 0.000045751 0.081585219 -0.004171584 0.009435047 0.009660362 0.000099316 -0.012811177 -0.009679502 0.066785642 0.038132169 -0.025432965 0.037276891 -0.009322459 0.001512650 -0.004575225 0.006949032 -0.009380100 0.006414262 0.015707797 -0.014239302 -0.012275338 -0.005309503 0.001962418 -0.001853713 0.000731842 -0.005574611 0.001954341 -0.008488118 0.004979464 -0.008588725 0.002235629 -0.002388536 0.001010716 0.000338862 -0.003227149 0.009851925 -0.001991700 0.005766233 -0.007692991 -0.000899604 0.002994805 -0.001329814 0.000877044 0.000523814 0.000178388 -0.001871204 0.001319264 -0.001445045 -0.004731224 0.003707095 0.000234395 -0.002008189 0.001111316 -0.001774671 0.001059604 -0.000108465 0.000466238 -0.000334461 0.001496812 -0.000782424 0.081585219 0.021691980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.39863038566 -1112.39864920613 -0.000018820469 -1112.39864914312 0.000000063011 -1112.39864926280 -0.000000119686 -1112.39864928920 -0.000000026394 -1112.39864929336 -0.000000004169 -1112.39864929379 -0.000000000425 -1112.39864929383 -0.000000000037 -1112.39864929382 0.000000000011 -1112.39864929 9 1.107601173773e+03 -5.982136850474e+03 2.071261966325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827171 -18.788404 -18.781549 -18.775740 -18.765596 -14.121405 -14.106175 -14.096770 -14.026295 -14.022593 -10.074823 -10.058378 -10.047408 -10.045423 -10.030333 -10.006701 -9.966143 -9.960569 -9.958506 -9.949458 -9.940387 -9.916835 -1.037337 -1.030275 -1.004895 -0.979182 -0.967884 -0.950449 -0.928449 -0.887591 -0.859491 -0.823303 -0.769499 -0.737051 -0.718050 -0.691647 -0.662048 -0.652979 -0.614060 -0.601793 -0.595063 -0.570800 -0.558622 -0.529798 -0.512985 -0.506916 -0.502600 -0.487230 -0.460921 -0.458727 -0.447824 -0.443215 -0.425528 -0.419533 -0.417028 -0.408565 -0.405356 -0.399018 -0.390329 -0.386076 -0.379583 -0.374872 -0.371070 -0.350351 -0.344921 -0.343607 -0.338215 -0.316365 -0.292506 -0.281297 -0.267940 -0.266092 -0.263467 -0.258387 -0.252379 -0.248007 -0.230313 -0.225139 -0.222960 -0.122921 -0.103483 -0.073769 -0.067528 -0.058495 -0.026126 -0.009889 0.005222 0.029134 0.048265 0.051105 0.056530 0.072866 0.086976 0.092847 0.097053 0.119556 0.125197 0.127309 0.132168 0.134596 0.140250 0.142668 0.150959 0.152415 0.157694 0.168977 0.173192 0.177657 0.195385 0.196742 0.209030 0.216619 0.227665 0.233480 0.239907 0.244504 0.248920 0.257559 0.263383 0.264062 0.269956 0.273415 0.284580 0.291271 0.296592 0.300839 0.306466 0.314032 0.324542 0.331729 0.334097 0.341241 0.343822 0.353576 0.359745 0.366288 0.367538 0.378216 0.379522 0.388942 0.393134 0.400814 0.404000 0.409828 0.420941 0.424958 0.426936 0.453243 0.468862 0.470192 0.473656 0.480407 0.495024 0.497619 0.515347 0.521420 0.549896 0.559387 0.584799 0.587862 0.599281 0.606292 0.609773 0.616447 0.631892 0.636232 0.647347 0.653780 0.665300 0.679434 0.683110 0.701546 0.722218 0.737915 0.748373 0.763216 0.775127 0.787772 0.809920 0.814312 0.817525 0.833044 0.850431 0.862356 0.873556 0.876124 0.892917 0.910028 0.914284 0.923997 0.930643 0.941500 0.964512 0.967991 0.994463 1.003259 1.013146 1.025795 1.051378 1.063342 1.084071 1.090665 1.111369 1.134999 1.193264 1.203702 1.247601 1.266786 1.290640 1.309171 1.330418 1.379275 1.416904 1.472055 1.501274 1.630295 1.667675 1.674227 1.708059 1.745562 22.262093 22.305609 22.373809 22.411871 22.442477 22.479114 22.489366 22.542758 22.587410 22.604485 22.641949 22.692969 31.376632 31.434431 31.467734 31.484696 31.503179 41.488117 41.515628 41.523050 41.529679 41.546383 29.115229 29.116753 29.116716 29.117879 29.116808 22.044922 22.044266 22.043627 22.044773 22.046659 15.958278 15.957235 15.957558 15.956395 15.957070 15.956904 15.954243 15.955409 15.955514 15.954017 15.953725 15.954611 2.332080 2.100046 2.476108 2.461070 2.555832 2.831060 2.302057 1.827098 2.197142 2.073316 1.766444 1.744639 1.671910 1.657658 1.765088 1.676519 1.802330 1.650855 1.632065 1.850614 1.803936 1.675614 1.454521 1.611435 1.714400 1.324662 1.402566 1.495729 1.391441 1.880864 1.356071 1.550538 1.738799 1.221434 2.157454 1.957826 1.654432 2.112376 1.946613 1.493118 1.285605 1.646522 1.475191 1.806049 2.209019 1.929085 2.284941 1.556668 2.192684 1.452467 1.829933 2.373010 2.378526 2.455439 2.061040 2.373608 1.894447 1.922057 2.061623 1.446763 2.184476 2.330858 2.102589 2.140451 1.957044 1.811749 2.160110 1.885299 2.179258 1.931694 1.568868 1.463563 1.523013 2.087229 1.593936 1.894174 1.516849 1.973456 1.480243 1.410560 1.606797 1.768325 1.591387 1.988281 1.498020 1.500671 1.634168 1.647181 1.811951 1.472275 1.451481 1.375751 1.768488 1.608139 1.894554 1.292962 1.139281 1.576024 1.520376 2.108035 1.632459 2.025601 2.152050 1.342930 1.484913 1.791814 1.698593 2.212885 1.891235 1.935302 2.018609 1.545750 1.912684 2.017961 2.032053 2.272320 2.058498 2.026145 2.524215 1.796531 2.224913 2.677117 1.894881 2.498400 2.007891 2.912259 2.681441 2.674129 2.023562 3.015643 2.962372 2.891176 2.425192 2.343236 2.052782 2.574752 2.564986 2.467238 2.755060 2.525478 2.102114 2.403080 2.146791 2.520452 2.032611 2.535384 2.446069 2.330771 2.493903 2.438541 2.499548 2.523485 2.632367 2.601634 2.818289 2.659073 2.728041 2.696807 2.686085 2.518809 2.875707 2.760136 2.731404 2.736452 2.691476 2.706966 2.818791 2.843512 2.786697 2.796922 2.850867 2.800981 3.007254 2.916152 2.887197 2.734265 2.680240 2.687367 2.763358 2.752450 2.840594 2.800370 2.754634 2.734211 3.291411 3.375221 3.037578 2.934566 2.897317 3.919614 3.920437 3.568373 3.836240 5.221471 5.142103 5.115306 5.221641 5.240192 57.412712 57.402455 57.404377 57.405895 57.399930 57.404803 57.406279 57.381245 57.395848 57.387742 57.397076 57.383578 80.090032 80.076271 80.052940 80.069757 80.072748 105.844464 105.843344 105.844060 105.846474 105.842663 1.107601173773D+03 PT11959.600S 2017-11-29T06:01:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.231697 -0.153541 -0.134516 -0.175329 -0.194544 -0.418000 -0.058923 -0.312319 -0.338188 0.007895 -0.245356 0.181025 0.227170 0.029420 0.328930 0.116952 0.334361 -0.328413 -0.342526 -0.773333 -0.319624 -0.321344 0.284573 0.335072 0.328440 0.341884 0.255322 0.300174 0.256028 0.271932 0.250502 0.246879 0.251092 0.00000 -14.12141 -14.10617 -14.09677 -14.02630 -14.02259 -10.07482 -10.05838 -10.04741 -10.04542 -10.03033 -10.00670 -9.96614 -9.96057 -9.95851 -9.94946 -9.94039 -9.91684 -1.03734 -1.03028 -1.00490 -0.97918 -0.96788 -0.95045 -0.92845 -0.88759 -0.85949 -0.82330 -0.76950 -0.73705 -0.71805 -0.69165 -0.66205 -0.65298 -0.61406 -0.60179 -0.59506 -0.57080 -0.55862 -0.52980 -0.51299 -0.50692 -0.50260 -0.48723 -0.46092 -0.45873 -0.44782 -0.44322 -0.42553 -0.41953 -0.41703 -0.40856 -0.40536 -0.39902 -0.39033 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.13246 0.85919 0.95812 0.89686 1.09798 1.21958 1.08838 0.31451 0.41571 0.23839 1.13255 0.85911 0.97993 0.85855 1.15792 1.16207 1.04817 0.30268 0.33059 0.35675 1.13256 0.85910 0.98043 0.85940 1.31499 1.05675 0.99210 0.42382 0.21167 0.35341 1.13252 0.85919 0.97057 0.87405 1.29950 1.02376 1.05069 0.48410 0.22815 0.39143 1.13254 0.85913 0.97607 0.86839 1.12024 1.06868 1.18506 0.30234 0.37700 0.35331 1.15914 0.83110 0.82891 0.71791 0.97165 1.01113 1.14748 0.07684 0.22414 0.43085 1.15960 0.83049 0.87117 0.72326 1.06301 0.95328 0.96578 0.25099 0.00000 0.32691 1.15906 0.83122 0.82662 0.70810 0.92153 0.99538 1.20129 0.09649 0.15246 0.42478 1.15914 0.83107 0.83141 0.73337 0.91684 0.98787 1.19326 0.08670 0.17064 0.43423 1.15984 0.83028 0.89835 0.74558 1.08878 1.00859 0.80391 0.15494 0.03483 0.27190 1.17438 0.81400 0.74202 0.61752 0.77295 0.85436 0.94952 0.07564 0.04787 0.21418 1.17458 0.81405 0.79507 0.24768 0.82878 0.88092 0.75662 0.04389 0.12290 0.14098 1.17433 0.81451 0.78382 0.11928 0.84291 0.89098 0.82741 0.00838 0.07223 0.15068 1.17455 0.81408 0.79087 0.30795 0.86420 0.87481 0.73818 0.18450 0.04203 0.15642 1.17437 0.81396 0.75904 0.42911 0.91090 0.91192 0.78042 -0.11129 -0.17878 0.21861 1.17448 0.81403 0.79059 0.21720 0.87239 0.87211 0.76478 0.04797 0.06150 0.16380 1.17471 0.81395 0.81954 0.21561 0.88324 0.75447 0.77841 0.03730 0.10906 0.06164 1.17439 0.81402 0.75589 0.56516 0.90955 0.96261 0.74100 -0.04067 0.17653 0.21497 1.17437 0.81403 0.75183 0.56329 0.94335 0.91302 0.76270 0.14166 -0.01466 0.23458 1.17415 0.81434 0.72659 0.72649 0.87532 0.92143 0.95722 0.15244 0.19657 0.21464 1.17444 0.81417 0.77028 0.49924 0.96836 0.86523 0.74536 0.16810 0.09809 0.21774 1.17444 0.81415 0.76935 0.50044 0.86959 0.95983 0.74941 0.12521 0.15568 0.21425 0.50425 0.19891 0.48265 0.17478 0.46736 0.17068 0.46501 0.14544 0.50695 0.21809 0.51463 0.26227 0.49988 0.23669 0.50253 0.24116 0.50424 0.24818 0.51501 0.23448 0.51479 0.23429 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 O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.221175 -0.188317 -0.184232 -0.313973 -0.242763 -0.399139 -0.144487 -0.316915 -0.344521 0.003010 -0.262442 0.194532 0.315483 0.052407 0.291738 0.221144 0.352070 -0.273448 -0.284163 -0.759171 -0.321030 -0.332336 0.296846 0.342562 0.361958 0.389553 0.274961 0.223094 0.263429 0.256308 0.247584 0.250508 0.250924 0.00000 4.26182027e-02 8.91023832e-01 2.60058126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1083 2.2648 0.6610 2.3617 -136.1052 -130.1547 -128.5207 -8.6949 -0.6621 3.3946 -4.5117 1.4388 3.0728 -8.6949 -0.6621 3.3946 139.4429 -2.3152 0.4071 3.2979 -16.7642 -32.2606 9.7260 3.8624 -14.1354 16.0675 -11685.7637 -1485.6130 -391.5190 -1128.6249 -56.0620 36.4369 24.5766 89.3315 23.8726 -2386.5544 -2052.8705 -328.1280 85.5710 -42.3874 5.7548 0 -1112.3986493 5.593E-9 1.167E-5 -3.3543038,1.0697273,2.2845765,-6.4644591,-0.4922617,2.5238143 C01 [X(C12H11N5O5)] 0.0426182 0.8910238 0.2600581 @ -0.000006098 0.000017150 0.000041957 0.000007146 0.000006405 -0.000002041 0.000004479 -0.000021166 0.000002358 -0.000008336 0.000018654 -0.000000913 0.000012274 -0.000007598 0.000022496 0.000000719 0.000003233 0.000006064 -0.000000651 -0.000003214 -0.000013655 -0.000005408 -0.000011187 -0.000009599 0.000015231 0.000009071 0.000001586 -0.000007452 0.000004822 -0.000000524 0.000013140 -0.000003693 -0.000005833 -0.000004464 -0.000015617 -0.000014823 -0.000002627 -0.000003872 0.000012535 -0.000020148 0.000031719 0.000000509 0.000000729 -0.000000105 0.000004466 0.000012122 -0.000020078 -0.000007227 -0.000012230 -0.000000422 -0.000064811 -0.000002596 0.000000946 0.000001046 -0.000002602 0.000012220 -0.000003329 -0.000002770 -0.000012153 0.000022246 0.000001155 -0.000003122 0.000004673 0.000009285 -0.000000901 0.000005167 -0.000003426 -0.000002267 0.000002079 0.000001646 0.000000377 -0.000002021 0.000007334 -0.000005305 0.000002281 -0.000006169 0.000008690 0.000005980 0.000003011 0.000002280 -0.000001849 -0.000005072 -0.000008775 0.000005450 -0.000000993 0.000001379 -0.000004573 -0.000000691 -0.000000739 -0.000006510 0.000003345 -0.000003205 -0.000005347 0.000000632 0.000004507 0.000000518 -0.000000515 0.000001966 0.000001645 294.15889999999985 AuxInfo=1/0/N:20,18,19,21,22,17,15,11,16,12,14,13,10,6,7,9,8,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NNN2CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;;s8;;s1;s2s6s11;s6s7s8;s3s7s11;;s4s9s15;s1s5;s15;s15;s17;s10s18;s10s19;s11;s6;s8;s9;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000218440 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H11N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.15889999999985 0 1 AuxInfo=1/0/N:20,18,19,21,22,17,15,11,16,12,14,13,10,6,7,9,8,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NNN2CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;;s8;;s1;s2s6s11;s6s7s8;s3s7s11;;s4s9s15;s1s5;s15;s15;s17;s10s18;s10s19;s11;s6;s8;s9;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8236.inp" -scrdir="/scratch/" chk=000218440-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 000218440 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000064 0.000016 0.102433 0.023086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.448468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.8750435662 242 572 242 79 79 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 33 33 33 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 0 294.15889999999985 AuxInfo=1/0/N:20,18,19,21,22,17,15,11,16,12,14,13,10,6,7,9,8,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NNN2CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;;s8;;s1;s2s6s11;s6s7s8;s3s7s11;;s4s9s15;s1s5;s15;s15;s17;s10s18;s10s19;s11;s6;s8;s9;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868621 0.000000 2.815056 4.810411 0.000000 8.128092 7.079033 6.998800 0.000000 2.323234 3.206533 3.282646 7.429124 0.000000 3.690709 2.320763 4.093357 4.821947 3.487353 0.000000 3.742510 4.179117 2.333102 4.733503 3.638370 2.433595 0.000000 5.498050 4.680017 4.628714 2.631628 4.987925 2.359812 2.303140 0.000000 6.279205 5.926451 4.774194 2.292248 5.732967 3.632066 2.622226 1.395823 0.000000 10.944515 11.072730 8.640987 5.132928 10.296860 8.798531 7.263989 6.521573 5.169734 0.000000 1.466012 2.479676 2.452787 6.789724 2.664964 2.481794 2.528650 4.165123 4.983408 9.780475 0.000000 2.475862 1.250514 3.751438 6.213604 2.800749 1.412294 2.935441 3.675834 4.824233 9.926126 1.544846 0.000000 4.133799 3.596761 3.517544 3.997571 3.832604 1.399645 1.333611 1.366487 2.363680 7.481131 2.805187 2.461612 0.000000 2.508518 3.792109 1.253284 6.115522 2.903169 2.854051 1.400342 3.599179 4.019733 8.457550 1.569595 2.632389 2.367936 0.000000 8.628463 8.369866 6.737306 2.449412 7.973886 6.060964 4.897991 3.727911 2.457402 2.853314 7.367777 7.281416 4.821067 6.238824 0.000000 7.632125 7.043672 6.130675 1.278840 6.982151 4.724365 4.003183 2.364970 1.381719 4.347004 6.319783 6.023209 3.606567 5.401351 1.495476 0.000000 1.412402 3.230648 3.175852 8.291218 1.250466 4.017653 4.094950 5.732858 6.483787 11.057497 2.408081 2.964603 4.444467 2.999513 8.775493 7.801632 0.000000 9.984163 9.533233 8.151882 2.868120 9.283087 7.213614 6.265705 4.853907 3.729289 2.447965 8.695517 8.501860 6.063613 7.625678 1.416606 2.489615 10.124070 0.000000 8.495561 8.711026 6.252730 3.745268 7.903143 6.483860 4.821726 4.324616 2.929840 2.450328 7.342093 7.537928 5.125069 6.014137 1.418952 2.577031 8.627208 2.433454 0.000000 2.399631 4.376970 4.185608 9.771918 2.476754 5.492677 5.511632 7.228265 7.932468 12.338339 3.735295 4.354547 5.942849 4.318470 10.168881 9.253549 1.503524 11.530562 9.928447 0.000000 11.019899 10.791537 8.959592 4.278126 10.323888 8.476062 7.284318 6.125157 4.891593 1.367760 9.773736 9.714225 7.254852 8.586440 2.435803 3.787332 11.144814 1.411163 2.770765 12.502083 0.000000 9.751595 10.104410 7.353150 4.884504 9.157914 7.891455 6.142148 5.732864 4.338940 1.366756 8.645235 8.919854 6.525095 7.257611 2.435737 3.842556 9.865319 2.766955 1.412600 11.107376 2.331329 0.000000 2.030947 2.922421 2.909856 7.122686 3.740373 3.014590 3.027564 4.580520 5.361949 10.054988 1.107040 2.157824 3.308330 2.175533 7.685591 6.662812 3.294268 8.986310 7.660237 4.429112 10.049117 8.935741 0.000000 4.503063 2.511106 5.097064 4.667915 4.091523 1.025398 3.340789 2.586992 3.970506 9.091104 3.411627 2.075904 2.123475 3.867353 6.273534 4.839104 4.715095 7.293653 6.889046 6.141384 8.624505 8.300178 3.898916 0.000000 6.194858 4.919410 5.603763 2.163582 5.613571 2.695981 3.290021 1.028128 2.030145 6.777515 4.871019 4.104292 2.170166 4.518430 3.924247 2.434302 6.404579 4.815814 4.801145 7.901144 6.179331 6.168638 5.254118 2.519237 0.000000 5.859530 5.989911 3.993325 3.281336 5.415018 3.823296 2.126308 2.022166 1.030385 5.168330 4.641345 4.798523 2.430338 3.438823 2.801276 2.201646 6.078285 4.198005 2.747627 7.467936 5.162032 4.122355 5.020223 4.385980 2.894965 0.000000 10.299426 9.540476 8.708606 2.521958 9.571984 7.244055 6.656626 4.927780 4.040036 3.435214 8.971988 8.598776 6.238323 8.050243 2.173253 2.669366 10.445734 1.093767 3.426558 11.889214 2.192950 3.860608 9.255529 7.174739 4.659513 4.715843 0.000000 7.590819 8.070609 5.229391 4.142314 7.062694 5.944578 4.019773 4.015758 2.678974 3.415628 6.509841 6.862451 4.551868 5.100976 2.212361 2.871238 7.722130 3.449119 1.095379 8.978514 3.864003 2.162298 6.849323 6.482345 4.695756 2.130858 4.364840 0.000000 2.768639 5.211025 3.938739 10.136499 3.090244 6.078332 5.666061 7.605121 8.149003 12.268568 4.080694 5.000131 6.320135 4.387190 10.279687 9.493540 2.137719 11.671263 9.889692 1.104997 12.550557 10.987421 4.677227 6.833908 8.374055 7.559926 12.122325 8.882828 0.000000 2.562452 4.330841 4.844134 10.359597 3.252483 5.827886 6.110837 7.770852 8.578840 13.145040 3.992233 4.539985 6.447992 4.880634 10.893592 9.907469 2.153334 12.248728 10.711161 1.101983 13.265603 11.923391 4.485520 6.426916 8.390810 8.159188 12.561428 9.772690 1.780953 0.000000 3.334246 4.852353 4.920111 10.083582 2.657271 5.954261 6.085059 7.634452 8.340341 12.676491 4.539163 4.924144 6.429220 5.024807 10.521198 9.607272 2.142789 11.852064 10.306437 1.099217 12.821951 11.471641 5.347600 6.493727 8.252448 7.922721 12.189739 9.385740 1.796730 1.808502 0.000000 12.060413 11.714776 10.044890 4.952167 11.338462 9.394902 8.323950 7.035168 5.867780 2.090814 10.794609 10.670428 8.221557 9.644134 3.437285 4.672090 12.182670 2.184442 3.865426 13.551463 1.095205 3.305886 11.057134 9.472749 6.983495 6.210438 2.545800 4.957769 13.621918 14.309596 13.854046 0.000000 9.912788 10.559534 7.346187 5.870522 9.373427 8.432888 6.466719 6.414987 5.028745 2.090693 8.904517 9.345294 7.040924 7.436305 3.436743 4.751397 10.012908 3.861772 2.183359 11.164862 3.306610 1.095314 9.187065 8.937803 6.965575 4.612875 4.955226 2.493008 10.938530 12.008314 11.539679 4.174308 0.000000 C12H11N5O5 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 0 294.15889999999985 AuxInfo=1/0/N:20,18,19,21,22,17,15,11,16,12,14,13,10,6,7,9,8,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,18.1,19.1,20.1,21.1/rA:33OO1O1O1O1NN2NNN2CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;;s8;;s1;s2s6s11;s6s7s8;s3s7s11;;s4s9s15;s1s5;s15;s15;s17;s10s18;s10s19;s11;s6;s8;s9;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7294378 0.1078145 0.0980717 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= 11935 NPrTT= 62623 LenC2= 9503 LenP2D= 30183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.38D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1111.86473093491 -1110.64508022721 1.219650707697 -1111.57187137978 -0.926791152561 -1112.28704275473 -0.715171374955 -1112.29508624147 -0.008043486738 -1112.39160671912 -0.096520477653 -1112.39722933613 -0.005622617005 -1112.39845332275 -0.001223986621 -1112.39861162927 -0.000158306526 -1112.39863201729 -0.000020388021 -1112.39863546193 -0.000003444632 -1112.39864383439 -0.000008372460 -1112.39864390247 -0.000000068084 -1112.39864407223 -0.000000169756 -1112.39864415351 -0.000000081285 -1112.39864418059 -0.000000027077 -1112.39864418132 -0.000000000736 -1112.39864418140 -0.000000000078 -1112.39864418143 -0.000000000027 -1112.39864418 19 1.107601225260e+03 -5.982136788935e+03 2.071261875927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467334. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 7.12D+02 1.78D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.35D+02 3.31D+00. 99 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.42D+00 1.24D-01. 99 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.54D-03 3.86D-03. 90 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.66D-07 7.26D-05. 24 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.35D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.12D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 513 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.697 9.539 188.303 8.659 10.301 98.329 528.989 40.612 437.999 36.973 45.179 176.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2424.300S 2017-11-29T06:16:17.000+01:00 -18.82717 -18.78841 -18.78155 -18.77574 -18.76559 -14.12141 -14.10617 -14.09677 -14.02630 -14.02259 -10.07483 -10.05838 -10.04741 -10.04542 -10.03033 -10.00670 -9.96614 -9.96057 -9.95851 -9.94946 -9.94039 -9.91684 -1.03734 -1.03028 -1.00490 -0.97918 -0.96788 -0.95045 -0.92845 -0.88759 -0.85949 -0.82330 -0.76950 -0.73705 -0.71805 -0.69165 -0.66205 -0.65298 -0.61406 -0.60179 -0.59506 -0.57080 -0.55862 -0.52980 -0.51298 -0.50692 -0.50260 -0.48723 -0.46092 -0.45873 -0.44782 -0.44322 -0.42553 -0.41953 -0.41703 -0.40857 -0.40536 -0.39902 -0.39033 -0.38608 -0.37958 -0.37487 -0.37107 -0.35035 -0.34492 -0.34361 -0.33822 -0.31637 -0.29251 -0.28130 -0.26794 -0.26609 -0.26347 -0.25839 -0.25238 -0.24801 -0.23031 -0.22514 -0.22296 -0.12292 -0.10348 -0.07377 -0.06753 -0.05850 -0.02613 -0.00989 0.00522 0.02913 0.04826 0.05110 0.05653 0.07287 0.08698 0.09285 0.09705 0.11955 0.12519 0.12731 0.13217 0.13460 0.14025 0.14267 0.15095 0.15241 0.15769 0.16897 0.17319 0.17765 0.19538 0.19674 0.20903 0.21661 0.22766 0.23347 0.23990 0.24450 0.24891 0.25756 0.26338 0.26405 0.26996 0.27341 0.28458 0.29127 0.29659 0.30083 0.30646 0.31402 0.32454 0.33173 0.33409 0.34123 0.34382 0.35358 0.35975 0.36629 0.36754 0.37821 0.37952 0.38895 0.39314 0.40081 0.40399 0.40983 0.42094 0.42496 0.42694 0.45324 0.46886 0.47019 0.47365 0.48040 0.49503 0.49762 0.51535 0.52142 0.54991 0.55939 0.58480 0.58786 0.59928 0.60630 0.60977 0.61645 0.63188 0.63623 0.64735 0.65378 0.66530 0.67944 0.68312 0.70154 0.72222 0.73791 0.74837 0.76323 0.77513 0.78777 0.80992 0.81431 0.81753 0.83304 0.85043 0.86236 0.87356 0.87612 0.89292 0.91002 0.91428 0.92399 0.93064 0.94151 0.96451 0.96799 0.99447 1.00325 1.01315 1.02580 1.05138 1.06334 1.08407 1.09066 1.11137 1.13500 1.19326 1.20370 1.24759 1.26679 1.29063 1.30917 1.33042 1.37928 1.41690 1.47206 1.50127 1.63030 1.66767 1.67422 1.70805 1.74558 22.26209 22.30561 22.37381 22.41187 22.44248 22.47911 22.48937 22.54276 22.58741 22.60449 22.64195 22.69297 31.37663 31.43443 31.46773 31.48470 31.50317 41.48812 41.51563 41.52305 41.52968 41.54638 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 O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.221172 -0.188311 -0.184238 -0.313961 -0.242783 -0.399128 -0.144515 -0.316897 -0.344499 0.003010 -0.262528 0.194524 0.315448 0.052510 0.291755 0.221112 0.352092 -0.273472 -0.284163 -0.759174 -0.321018 -0.332345 0.296866 0.342564 0.361963 0.389552 0.274969 0.223086 0.263429 0.256306 0.247584 0.250505 0.250928 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 O O N N N N N C C C C C C C C C C C C -0.221172 -0.188311 -0.184238 -0.313961 -0.242783 -0.056564 -0.144515 0.045066 0.045053 0.003010 0.034338 0.194524 0.315448 0.052510 0.291755 0.221112 0.352092 0.001497 -0.061077 0.008145 -0.070513 -0.081416 0.00000 -3.55771848e-02 8.79406823e-01 -2.97793682e-01 3.26697238e+02 9.53852102e+00 1.88302535e+02 8.65850466e+00 1.03008546e+01 9.83293300e+01 -5.1978 -2.9990 -0.0006 0.0003 0.0005 3.1339 18.0407 23.9482 34.5844 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9502 23.4642 34.5775 40.3762 60.4240 71.2677 82.4771 102.0092 123.6907 128.0504 154.4331 176.3684 180.2267 196.6945 279.9989 284.4084 298.1330 310.4774 361.1016 369.3080 405.0531 416.5056 457.5957 467.4163 486.3937 498.1676 530.2009 566.6396 589.4263 593.8021 615.2135 634.4290 659.7183 670.6732 674.3528 689.3260 697.7277 702.8685 747.6596 762.4557 786.8720 835.9874 868.8661 886.3836 888.8930 924.9117 960.0636 966.2798 992.0773 998.7396 999.4798 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