Gaussian 09 GINC-KIMIK2020 CBGUSER 000180758 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.1689999999998 0 1 AuxInfo=1/0/N:24,23,14,16,18,13,15,12,19,17,20,21,22,11,9,8,10,7,2,4,6,5,3,1/CRV:5.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,20.1,21.1/rA:41OOOO1OO1NNN2N2NCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2;s12s13;s1s13;s3s15;s7s8;s7s9;s9s17;s4s10s19;s8s10s11;s3s5s6;s5;s23;s12;s13;s14;s14;s15;s16;s16;s2;s18;s8;s11;s11;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1462.inp" -scrdir="/scratch/" chk=000180758.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000180758 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 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 23 23 23 24 24 24 12 15 13 32 16 22 20 22 23 22 12 17 18 17 21 34 18 19 20 21 21 35 36 14 25 14 15 26 27 28 16 29 30 31 19 33 20 24 37 38 39 40 41 1.4345 1.4533 1.4167 0.9824 1.4551 1.3827 1.1999 1.3583 1.477 1.2085 1.4873 1.3998 1.4416 1.3997 1.4438 1.0132 1.335 1.3961 1.4534 1.3069 1.4222 1.0249 1.0151 1.5363 1.1176 1.5459 1.5484 1.1162 1.1063 1.106 1.5327 1.1168 1.1059 1.1087 1.4177 1.0815 1.4747 1.5097 1.1039 1.1077 1.0977 1.099 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 12 13 16 22 12 12 17 17 17 21 18 20 21 21 35 1 1 1 7 7 14 2 2 2 14 14 15 12 12 12 13 13 27 1 1 1 13 13 16 3 3 3 15 15 30 7 7 8 7 7 9 9 9 17 4 4 10 8 8 10 3 3 5 5 5 5 24 24 37 23 23 23 39 39 40 1 2 3 5 7 7 7 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 32 22 23 17 18 18 21 34 34 19 21 35 36 36 7 14 25 14 25 25 14 15 26 15 26 26 13 27 28 27 28 28 13 16 29 16 29 29 15 30 31 30 31 31 8 19 19 9 33 33 17 20 20 10 19 19 10 11 11 5 6 6 24 37 38 37 38 38 39 40 41 40 41 41 110.7276 112.0423 115.2673 115.8267 128.5951 126.1587 105.2409 114.0924 121.6499 122.4062 106.744 124.77 112.8526 115.6396 110.6464 106.3946 107.7006 104.4527 113.1236 109.1341 115.2856 111.5947 111.6492 102.5832 104.6497 113.4987 113.1114 105.9502 113.1673 112.0423 109.6743 110.1212 105.9181 106.1871 108.378 103.8538 113.0918 113.2126 111.4321 109.6027 110.1234 101.083 111.735 113.6125 110.1742 129.9396 106.9305 123.0692 111.433 120.9173 127.6368 109.6453 128.8886 121.4662 119.3454 128.6724 111.9797 124.4157 113.4359 122.1007 105.9186 125.3995 128.6702 110.2965 108.3289 99.0906 113.2746 113.6742 111.1609 111.4541 111.7977 111.5896 107.4505 107.1866 107.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 15 15 15 12 12 12 32 32 32 22 22 22 16 16 23 23 22 22 22 17 17 17 18 18 18 12 12 18 18 12 12 17 17 21 21 34 34 17 17 34 34 19 19 18 18 21 21 20 20 35 35 36 36 1 1 1 7 7 7 25 25 25 2 2 2 15 15 15 26 26 26 2 2 2 14 14 14 26 26 26 1 1 1 13 13 13 29 29 29 7 7 8 8 9 9 17 17 5 5 5 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 12 12 12 15 15 15 13 13 13 16 16 16 22 22 22 22 23 23 23 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 21 21 21 21 18 18 19 19 20 20 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 7 14 25 13 16 29 14 15 26 15 30 31 5 6 3 6 24 37 38 1 14 25 1 14 25 8 19 8 19 9 33 9 33 7 19 7 19 10 11 10 11 7 33 17 20 4 19 8 11 8 10 8 10 13 27 28 13 27 28 13 27 28 12 27 28 12 27 28 12 27 28 1 16 29 1 16 29 1 16 29 3 30 31 3 30 31 3 30 31 9 20 9 20 4 10 4 10 39 40 41 39 40 41 39 40 41 -105.7676 15.8065 138.8494 -22.7004 99.0881 -142.324 -63.6747 53.0531 174.4728 -73.0893 50.2192 166.7098 -178.0157 3.1393 178.7591 -2.4468 -72.1437 52.3512 168.3355 171.416 53.3653 -76.4084 -9.5428 -127.5934 102.6329 2.8 179.9815 -176.3977 0.7838 -179.9649 -1.1748 -0.7415 178.0486 -179.2885 3.9295 -14.4354 168.7826 -4.6316 172.8963 -169.356 8.1719 0.3728 -178.3164 0.142 -179.8767 177.495 -3.0303 4.4963 -172.826 -177.2492 0.3433 53.9433 -128.4641 -2.3252 -122.5351 117.7882 114.9616 -5.2483 -124.925 -118.4615 121.3286 1.652 110.1889 -127.3501 -11.1701 -10.7133 111.7477 -132.0723 -134.4966 -12.0356 104.1444 -100.8916 140.3798 12.4232 19.9745 -98.7541 133.2893 144.006 25.2774 -102.6793 -172.453 65.1938 -60.2192 -55.0016 -177.3549 57.2322 73.8769 -48.4764 -173.8893 -0.6036 179.4135 176.8178 -3.1651 1.7399 -177.6736 -178.2807 2.3058 -170.082 -49.8049 70.1198 68.3119 -171.411 -51.4864 -59.8339 60.4432 -179.6322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 12840 LenP2D= 40047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.50D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00283 0.00337 0.00583 0.00633 0.00664 0.00728 0.00860 0.00971 0.01065 0.01126 0.01199 0.01404 0.01541 0.01637 0.01753 0.01922 0.01957 0.02143 0.02246 0.02805 0.03201 0.03491 0.03961 0.04573 0.04775 0.04978 0.05068 0.05268 0.05288 0.05391 0.05602 0.05676 0.05743 0.05891 0.05922 0.06355 0.06916 0.06988 0.07843 0.08425 0.08734 0.10257 0.11413 0.11501 0.11668 0.13642 0.13802 0.14131 0.15119 0.15575 0.15988 0.15996 0.16003 0.16013 0.16116 0.16270 0.16362 0.19047 0.20766 0.21551 0.22248 0.22670 0.23373 0.23864 0.24007 0.24983 0.25004 0.25064 0.25223 0.25471 0.25486 0.26490 0.26836 0.27439 0.28088 0.28978 0.30140 0.31381 0.31817 0.31933 0.32078 0.32624 0.32821 0.32924 0.32973 0.33048 0.33078 0.33283 0.33537 0.33801 0.33948 0.34113 0.34847 0.35724 0.35845 0.36232 0.36480 0.36831 0.38241 0.39434 0.40530 0.42612 0.43341 0.43906 0.44726 0.44908 0.45414 0.46251 0.47682 0.50136 0.51088 0.55821 0.56725 0.63134 0.87508 1.03157 RFO step: Lambda=-1.30519962D-07. 1 2 0.00124723 0.00000091 0.00003693 0.00003692 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.77844 2.82936 2.76859 1.87642 2.80740 2.63481 2.37711 2.59254 2.84007 2.36671 2.80865 2.63213 2.69017 2.62979 2.68213 1.92817 2.52623 2.66266 2.72350 2.49273 2.61751 1.92251 1.92060 2.94746 2.08898 2.94190 2.91153 2.07812 2.08595 2.08341 2.91355 2.08208 2.08411 2.08031 2.65754 2.05114 2.79219 2.88971 2.08661 2.08028 2.08954 2.08486 2.08402 1.88837 1.90162 2.00339 2.01417 2.23891 2.20084 1.83688 2.01131 2.14078 2.12778 1.84357 2.15084 2.02067 2.16293 2.08938 1.90014 1.86074 1.84636 1.97118 1.89897 1.98050 1.95432 1.94757 1.83189 1.79541 1.96933 1.96959 1.82015 1.93323 1.97187 1.92033 1.90773 1.90865 1.79525 1.92515 1.84891 2.00544 1.95551 1.92320 1.91442 1.92171 1.81914 1.91720 1.96516 1.92409 2.26272 1.87431 2.14616 1.95901 2.11252 2.21165 1.91056 2.26980 2.10279 2.11329 2.18963 1.98026 2.17448 2.01631 2.09235 1.87155 2.18829 2.22332 1.93546 1.89259 1.79434 1.94903 1.95999 1.92562 1.90912 1.93601 1.93890 1.88755 1.88575 1.90510 -1.84088 0.29068 2.40405 -0.61010 1.53707 -2.66511 -1.22043 0.78156 2.92038 -1.44434 0.66744 2.73085 -3.13514 0.01351 3.10962 -0.03921 -1.43219 0.71371 2.75279 2.94025 0.87704 -1.33856 -0.34257 -2.40578 1.66181 -0.09134 3.04835 -3.11477 0.02491 -3.05576 0.08783 -0.02895 3.11465 -3.11925 0.02451 0.10833 -3.03109 -0.01220 3.13863 3.04411 -0.08825 0.02022 -3.12352 -0.00368 3.13035 -3.11484 0.03094 -0.01677 3.11521 3.12622 -0.00660 -0.16932 2.98104 0.14187 -1.92333 2.21166 2.22794 0.16274 -1.98545 -1.88355 2.33444 0.18624 1.59258 -2.61660 -0.52048 -0.50084 1.57316 -2.61390 -2.62833 -0.55433 1.54180 -1.42332 2.76734 0.55490 0.67476 -1.41777 2.65298 2.80207 0.70954 -1.50289 -3.08144 1.08724 -1.06430 -1.06238 3.10630 0.95476 1.16648 -0.94803 -3.09957 -0.01405 3.13425 3.12579 -0.00909 -0.00548 3.13171 3.12785 -0.01815 -3.04092 -0.96025 1.16206 1.12934 -3.07318 -0.95087 -1.04436 1.03631 -3.12457 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00007 0.00007 -0.00006 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00009 0.00001 0.00003 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 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-0.00018 0.00035 0.00036 0.00033 0.00015 0.00011 -0.00029 -0.00032 -0.00025 -0.00031 0.00016 0.00010 0.00003 0.00007 0.00243 0.00247 0.00006 -0.00023 -0.00231 -0.00260 0.00006 0.00013 -0.00027 0.00002 0.00038 0.00047 -0.00035 -0.00005 0.00042 0.00014 -0.00398 -0.00426 -0.00009 -0.00018 -0.00011 -0.00014 -0.00023 -0.00016 -0.00009 -0.00018 -0.00011 -0.00009 -0.00011 -0.00013 0.00001 -0.00001 -0.00003 -0.00016 -0.00018 -0.00020 0.00018 0.00007 0.00014 0.00005 -0.00005 0.00001 0.00013 0.00003 0.00009 -0.00025 -0.00029 -0.00030 -0.00026 -0.00030 -0.00030 -0.00019 -0.00022 -0.00023 0.00038 0.00012 0.00035 0.00009 -0.00056 -0.00065 -0.00024 -0.00034 0.00001 0.00006 0.00000 0.00005 0.00010 0.00004 -0.00004 0.00001 -0.00005 0.00022 -0.00009 -0.00001 -0.00003 -0.00009 -0.00015 0.00012 -0.00011 -0.00002 0.00004 -0.00009 -0.00005 -0.00002 0.00006 -0.00007 0.00002 -0.00001 0.00002 -0.00002 0.00019 0.00002 0.00005 0.00006 -0.00003 -0.00001 0.00013 -0.00014 0.00000 -0.00004 0.00000 0.00013 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00008 0.00003 0.00006 0.00011 -0.00023 0.00031 0.00004 0.00001 0.00004 -0.00002 0.00003 -0.00005 0.00004 0.00036 0.00005 -0.00011 0.00004 -0.00006 0.00004 0.00009 -0.00001 -0.00032 0.00010 0.00007 0.00003 0.00004 0.00008 -0.00011 0.00012 0.00006 0.00029 -0.00032 -0.00003 0.00004 0.00017 -0.00007 -0.00012 0.00031 -0.00029 -0.00001 -0.00001 -0.00009 -0.00002 0.00010 0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00007 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00006 0.00005 0.00000 0.00006 -0.00005 0.00001 -0.00001 0.00001 -0.00012 -0.00002 0.00001 -0.00001 0.00006 0.00008 0.00012 -0.00001 -0.00003 0.00000 -0.00004 -0.00004 -0.00008 -0.00007 -0.00010 -0.00003 -0.00007 -0.00037 -0.00247 -0.00257 -0.00238 0.00097 0.00093 0.00091 0.00006 -0.00011 -0.00012 0.00005 -0.00009 -0.00019 -0.00011 -0.00019 -0.00019 -0.00027 0.00117 0.00116 0.00108 0.00101 0.00069 -0.00015 -0.00047 -0.00080 -0.00091 0.00028 0.00016 -0.00113 -0.00076 -0.00141 -0.00104 0.00111 -0.00029 0.00139 -0.00001 0.00003 0.00015 -0.00033 0.00043 -0.00089 -0.00105 -0.00016 0.00130 0.00120 -0.00013 0.00460 0.00327 0.00011 -0.00023 -0.00032 0.00003 -0.00031 -0.00040 0.00016 -0.00017 -0.00026 -0.00016 0.00006 0.00000 -0.00014 0.00009 0.00002 -0.00027 -0.00004 -0.00011 0.00047 0.00030 0.00054 0.00015 -0.00001 0.00022 0.00026 0.00009 0.00033 -0.00059 -0.00056 -0.00065 -0.00051 -0.00048 -0.00057 -0.00043 -0.00040 -0.00049 0.00051 -0.00016 0.00022 -0.00046 0.00033 0.00050 0.00116 0.00133 0.00010 0.00017 0.00008 0.00021 0.00028 0.00020 0.00006 0.00014 0.00005 2.77866 2.82928 2.76858 1.87639 2.80731 2.63465 2.37723 2.59243 2.84005 2.36675 2.80856 2.63208 2.69015 2.62985 2.68205 1.92818 2.52621 2.66268 2.72348 2.49293 2.61752 1.92256 1.92066 2.94743 2.08897 2.94203 2.91139 2.07812 2.08591 2.08341 2.91368 2.08209 2.08411 2.08030 2.65752 2.05114 2.79212 2.88971 2.08660 2.08027 2.08954 2.08486 2.08405 1.88829 1.90165 2.00345 2.01428 2.23869 2.20115 1.83692 2.01132 2.14082 2.12776 1.84360 2.15079 2.02070 2.16329 2.08944 1.90003 1.86078 1.84630 1.97123 1.89905 1.98048 1.95400 1.94767 1.83196 1.79543 1.96937 1.96967 1.82004 1.93335 1.97193 1.92062 1.90741 1.90861 1.79528 1.92532 1.84884 2.00531 1.95582 1.92291 1.91441 1.92170 1.81905 1.91718 1.96526 1.92412 2.26270 1.87432 2.14616 1.95897 2.11259 2.21162 1.91053 2.26982 2.10282 2.11330 2.18957 1.98030 2.17449 2.01637 2.09230 1.87156 2.18828 2.22332 1.93534 1.89257 1.79434 1.94902 1.96005 1.92570 1.90924 1.93600 1.93887 1.88755 1.88571 1.90506 -1.84096 0.29061 2.40395 -0.61014 1.53700 -2.66548 -1.22290 0.77898 2.91800 -1.44338 0.66837 2.73176 -3.13508 0.01340 3.10951 -0.03916 -1.43229 0.71351 2.75268 2.94006 0.87685 -1.33883 -0.34140 -2.40461 1.66289 -0.09032 3.04904 -3.11492 0.02444 -3.05656 0.08691 -0.02866 3.11481 -3.12038 0.02375 0.10692 -3.03213 -0.01109 3.13834 3.04550 -0.08826 0.02024 -3.12336 -0.00401 3.13078 -3.11573 0.02989 -0.01693 3.11651 3.12742 -0.00674 -0.16472 2.98431 0.14198 -1.92356 2.21135 2.22797 0.16243 -1.98585 -1.88339 2.33426 0.18598 1.59242 -2.61654 -0.52048 -0.50098 1.57325 -2.61388 -2.62860 -0.55437 1.54169 -1.42285 2.76764 0.55544 0.67491 -1.41778 2.65320 2.80233 0.70964 -1.50257 -3.08203 1.08668 -1.06495 -1.06289 3.10582 0.95419 1.16604 -0.94843 -3.10006 -0.01354 3.13409 3.12600 -0.00955 -0.00515 3.13221 3.12900 -0.01682 -3.04082 -0.96009 1.16214 1.12955 -3.07290 -0.95068 -1.04429 1.03644 -3.12451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.007931 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.282960e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 23 23 23 24 24 24 12 15 13 32 16 22 20 22 23 22 12 17 18 17 21 34 18 19 20 21 21 35 36 14 25 14 15 26 27 28 16 29 30 31 19 33 20 24 37 38 39 40 41 1.4703 1.4972 1.4651 0.993 1.4856 1.3943 1.2579 1.3719 1.5029 1.2524 1.4863 1.3929 1.4236 1.3916 1.4193 1.0203 1.3368 1.409 1.4412 1.3191 1.3851 1.0173 1.0163 1.5597 1.1054 1.5568 1.5407 1.0997 1.1038 1.1025 1.5418 1.1018 1.1029 1.1009 1.4063 1.0854 1.4776 1.5292 1.1042 1.1008 1.1057 1.1033 1.1028 -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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 12 13 16 22 12 12 17 17 17 21 18 20 21 21 35 1 1 1 7 7 14 2 2 2 14 14 15 12 12 12 13 13 27 1 1 1 13 13 16 3 3 3 15 15 30 7 7 8 7 7 9 9 9 17 4 4 10 8 8 10 3 3 5 5 5 5 24 24 37 23 23 23 39 39 40 1 2 3 5 7 7 7 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 32 22 23 17 18 18 21 34 34 19 21 35 36 36 7 14 25 14 25 25 14 15 26 15 26 26 13 27 28 27 28 28 13 16 29 16 29 29 15 30 31 30 31 31 8 19 19 9 33 33 17 20 20 10 19 19 10 11 11 5 6 6 24 37 38 37 38 38 39 40 41 40 41 41 108.1956 108.9546 114.7861 115.4033 128.2803 126.0986 105.2457 115.2396 122.6577 121.9126 105.6288 123.2338 115.7757 123.9267 119.7129 108.8699 106.6127 105.7886 112.9406 108.8029 113.4741 111.9742 111.5876 104.9595 102.8692 112.8345 112.8493 104.2867 110.7661 112.9801 110.027 109.3051 109.3575 102.86 110.303 105.9346 114.9031 112.0423 110.1911 109.6881 110.1058 104.2289 109.8475 112.5955 110.2423 129.6442 107.3898 122.9659 112.2433 121.0385 126.7181 109.4672 130.0502 120.4812 121.0823 125.4567 113.4605 124.5887 115.5262 119.883 107.2319 125.3799 127.3868 110.8936 108.4373 102.8079 111.6713 112.299 110.33 109.3848 110.9254 111.0907 108.1488 108.0453 109.1544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 15 15 15 12 12 12 32 32 32 22 22 22 16 16 23 23 22 22 22 17 17 17 18 18 18 12 12 18 18 12 12 17 17 21 21 34 34 17 17 34 34 19 19 18 18 21 21 20 20 35 35 36 36 1 1 1 7 7 7 25 25 25 2 2 2 15 15 15 26 26 26 2 2 2 14 14 14 26 26 26 1 1 1 13 13 13 29 29 29 7 7 8 8 9 9 17 17 5 5 5 37 37 37 38 38 1 1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 12 12 12 15 15 15 13 13 13 16 16 16 22 22 22 22 23 23 23 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 21 21 21 21 18 18 19 19 20 20 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 7 14 25 13 16 29 14 15 26 15 30 31 5 6 3 6 24 37 38 1 14 25 1 14 25 8 19 8 19 9 33 9 33 7 19 7 19 10 11 10 11 7 33 17 20 4 19 8 11 8 10 8 10 13 27 28 13 27 28 13 27 28 12 27 28 12 27 28 12 27 28 1 16 29 1 16 29 1 16 29 3 30 31 3 30 31 3 30 31 9 20 9 20 4 10 4 10 39 40 41 39 40 41 39 40 -105.4746 16.6547 137.742 -34.9564 88.0679 -152.6996 -69.9253 44.7798 167.3255 -82.7549 38.2415 156.4662 -179.6303 0.7739 178.1682 -2.2466 -82.0587 40.8923 157.7232 168.4638 50.2508 -76.6936 -19.6279 -137.8409 95.2147 -5.2332 174.6574 -178.4633 1.4272 -175.0823 5.0322 -1.6585 178.4561 -178.7201 1.4044 6.207 -173.6685 -0.6989 179.8302 174.4144 -5.0565 1.1582 -178.9642 -0.2109 179.3561 -178.4673 1.7728 -0.9607 178.4887 179.1194 -0.3782 -9.7012 170.8012 8.1286 -110.1984 126.719 127.6517 9.3246 -113.7579 -107.9195 133.7534 10.6708 91.2482 -149.9202 -29.8212 -28.6959 90.1357 -149.7653 -150.5922 -31.7606 88.3384 -81.55 158.5569 31.7936 38.6608 -81.2323 152.0044 160.5471 40.6539 -86.1094 -176.5535 62.2943 -60.9797 -60.87 177.9779 54.7039 66.8341 -54.3181 -177.5921 -0.8052 179.5794 179.0943 -0.5211 -0.3139 179.4337 179.2124 -1.0401 -174.2317 -55.0185 66.581 64.7064 -176.0804 -54.4809 -59.8372 59.376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.1689999999998 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6.785711 6.221870 2.433494 8.409939 7.654868 2.255801 2.458486 1.409021 2.440464 4.148779 3.708711 5.659748 4.451700 5.370045 5.041749 1.406312 2.187998 0.000000 6.036881 8.033293 7.383809 1.257913 9.526140 8.962447 3.659086 2.914993 2.616827 1.441217 3.691188 5.048227 6.896187 5.594991 6.745649 6.331903 2.503791 3.639590 1.477562 0.000000 5.943494 7.054375 7.292024 3.559586 9.415514 9.181548 3.725297 1.419321 4.154905 1.319098 1.385124 4.599351 6.093588 4.601807 6.495557 6.420017 2.373924 4.540554 2.764177 2.429189 0.000000 4.493438 4.751327 1.394279 9.370741 1.371912 1.252409 5.861007 7.525266 6.892997 9.094221 9.488446 5.406158 3.921345 5.077899 3.154678 2.426482 6.839504 5.956669 7.394136 8.609315 8.640626 0.000000 6.823302 6.510587 3.624046 11.620832 1.502899 2.801017 8.282993 9.819734 9.254306 11.351528 11.640456 7.766081 5.975806 7.279926 5.443379 4.852480 9.218001 8.365500 9.756850 10.906825 10.887104 2.431020 0.000000 7.554024 7.731715 4.327388 11.740455 2.497254 3.320084 8.837080 10.465544 9.452613 11.750399 12.295209 8.535713 7.041987 8.213779 6.294705 5.430088 9.739980 8.696794 10.076320 11.170826 11.446692 3.168619 1.529169 0.000000 2.065961 3.484999 5.430395 6.485262 7.460199 6.385619 2.118988 3.460977 4.188343 5.579873 5.631629 1.105439 3.151188 2.242398 3.225772 4.207625 3.013865 3.134699 4.128217 5.394947 4.821475 6.345397 8.663091 9.480823 0.000000 3.352870 2.046354 2.660398 8.423885 4.107397 4.283498 4.351592 5.201028 6.296938 7.316132 6.941937 3.404465 1.099696 2.227478 2.213361 2.771418 5.080922 5.285247 6.195816 7.329436 6.432905 3.577146 5.409458 6.545228 4.170638 0.000000 3.110997 3.394913 3.763720 6.193667 5.803195 5.685827 2.560001 2.794954 4.500196 4.907100 4.639242 2.207277 2.195232 1.103839 2.920292 3.130143 2.822427 3.776052 4.032232 5.030551 4.014760 5.060045 7.243440 8.081008 3.042992 2.427417 0.000000 3.245895 2.563972 4.902350 7.258816 6.751967 6.455521 3.259624 3.335816 5.507485 5.747499 5.005593 2.234038 2.184928 1.102491 3.341677 4.239469 3.635530 4.622325 5.022409 6.029202 4.642507 5.992085 8.076619 9.109752 2.437797 2.749895 1.800195 0.000000 2.088407 2.598095 2.785082 8.694072 4.119780 2.741336 4.267093 6.222749 5.869929 8.202204 8.431381 3.287204 2.204970 3.373102 1.101792 2.182585 5.525902 4.604882 6.355248 7.764187 7.572699 2.955922 5.017285 5.925925 3.914367 2.756765 3.971106 4.153081 0.000000 2.761569 4.640465 2.133021 7.234345 3.870976 2.476298 3.776748 5.882372 4.483340 7.265158 8.078700 3.706365 3.536341 4.061698 2.178993 1.102861 4.875596 3.520766 5.216942 6.541640 6.994814 2.571860 4.909035 5.238180 4.652268 3.817082 4.078378 5.139430 2.483546 0.000000 2.791362 4.274689 2.054967 6.215116 4.257811 3.773156 2.862952 4.409964 3.905413 5.846469 6.452990 2.976348 2.859208 2.905864 2.212066 1.100852 3.630925 3.116409 4.168412 5.367091 5.464398 3.270594 5.621553 6.116273 4.076209 2.987774 2.535457 3.991022 3.114747 1.807845 0.000000 2.670819 0.992957 4.678840 9.127342 6.051551 5.194917 4.472793 5.762812 6.616124 8.097966 7.732947 3.003374 2.019277 2.766406 2.562800 4.078818 5.515514 5.362953 6.702478 8.010728 7.169895 5.166986 7.012876 8.162976 3.023610 2.872032 3.799612 2.824026 2.547105 4.699909 4.551316 0.000000 2.554089 5.549064 4.855589 5.281593 6.863118 5.344911 2.190459 4.603543 2.168010 5.647914 6.888864 2.873211 4.609336 4.174124 3.541471 3.394291 3.269498 1.085415 3.248691 4.671381 5.607727 5.570271 7.934302 8.217808 3.378513 5.377499 4.323805 5.057369 4.132472 3.036653 3.224613 5.207538 0.000000 4.470924 5.051392 6.170625 5.187479 8.265626 7.975861 2.840833 1.020342 4.420099 3.336516 2.585871 3.025597 4.293937 2.749216 4.969177 5.307215 2.123713 4.143813 3.387495 3.931915 2.141651 7.466323 9.706667 10.488707 3.162408 4.739394 2.475157 2.554780 5.990242 6.047272 4.572706 5.170724 5.026169 0.000000 7.860294 8.545713 8.951545 4.728156 10.962062 10.991233 5.739082 3.282607 6.108066 2.495143 1.017350 6.463661 7.690726 6.215329 8.312969 8.250065 4.412512 6.581371 4.699182 3.935598 2.044288 10.334607 12.459788 13.058204 6.593045 7.889038 5.587861 6.019329 9.391444 8.907104 7.273250 8.748955 7.651205 3.594766 0.000000 6.862139 7.071427 7.999729 5.619087 9.960635 10.044420 5.080589 2.606979 6.103437 3.276189 1.016337 5.433531 6.362832 4.921217 7.209784 7.367872 3.982681 6.212915 4.775638 4.545335 2.126719 9.364516 11.448942 12.213450 5.529023 6.542674 4.402368 4.533910 8.248912 8.158931 6.502356 7.329807 7.205366 2.414656 1.758671 0.000000 6.574293 6.202236 3.896961 11.924339 2.127818 2.519246 8.296435 9.993592 9.365381 11.654910 11.929775 7.648291 5.865488 7.267391 5.254317 4.920316 9.348768 8.369882 9.938441 11.178020 11.149917 2.574332 1.104185 2.191948 8.454947 5.439716 7.395869 8.031921 4.625701 4.904648 5.834084 6.599772 7.837800 9.833037 12.795595 11.717415 0.000000 7.565114 6.871100 4.259476 12.312029 2.050384 3.800199 8.981536 10.326614 10.063472 11.896353 12.016963 8.406816 6.420323 7.745740 6.121937 5.607063 9.847351 9.184341 10.457982 11.558631 11.367218 3.256451 1.100839 2.197198 9.296482 5.714237 7.675024 8.452679 5.733694 5.811636 6.303393 7.474710 8.826043 10.148966 12.826004 11.757074 1.809885 0.000000 8.483844 8.556850 5.379173 12.810910 3.448043 4.149386 9.874923 11.546142 10.485800 12.851342 13.387697 9.525769 7.979283 9.214587 7.234240 6.460777 10.812581 9.711044 11.148394 12.256519 12.543799 4.153889 2.164126 1.105737 10.437757 7.485290 9.128635 10.085106 6.764000 6.227740 7.191159 8.966982 9.179023 11.549478 14.156642 13.289951 2.556250 2.532148 0.000000 7.943720 8.161652 4.450715 11.521049 2.724314 3.975843 8.962643 10.410324 9.466310 11.540329 12.102590 8.788451 7.333558 8.386114 6.674197 5.636372 9.735267 8.832024 10.010649 10.996372 11.287124 3.551884 2.181885 1.103259 9.793343 6.745973 8.108735 9.291405 6.472429 5.516276 6.149697 8.665735 8.460294 10.482482 12.808685 12.047275 3.107756 2.551433 1.788801 0.000000 7.063375 7.640794 4.166252 11.184088 2.818362 2.831173 8.343827 10.145799 8.797423 11.363736 12.080331 8.124823 6.898410 7.999823 5.941655 5.020721 9.300341 8.054774 9.541576 10.671534 11.136319 2.994874 2.183633 1.102818 9.054033 6.556752 7.902900 8.959025 5.559313 4.624366 5.738504 7.958480 7.495217 10.237624 12.843838 12.068692 2.516213 3.112038 1.787272 1.797726 0.000000 0.4187203 0.1010912 0.0939362 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= 259 259 259 259 260 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 12818 LenP2D= 39836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.48D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1228.62201905457 -1227.67546033410 0.946558720467 -1228.63178872103 -0.956328386926 -1229.10280959873 -0.471020877702 -1229.11508677540 -0.012277176676 -1229.14147970628 -0.026392930875 -1229.14374898806 -0.002269281785 -1229.14407564415 -0.000326656088 -1229.14416061646 -0.000084972310 -1229.14418796023 -0.000027343767 -1229.14419142095 -0.000003460717 -1229.14392878420 0.000262636748 -1229.14392886733 -0.000000083136 -1229.14392905382 -0.000000186491 -1229.14392961111 -0.000000557285 -1229.14392964389 -0.000000032777 -1229.14392964561 -0.000000001725 -1229.14392964584 -0.000000000229 -1229.14392964594 -0.000000000096 -1229.14392964589 0.000000000045 -1229.14392965 20 1.224573292505e+03 -7.087034747980e+03 2.527302963783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88638398e+00 3.48877426e+00 1.82015957e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002781341 -0.003085238 0.019082118 -0.018554215 0.026161885 0.009031394 -0.004907188 0.001158309 -0.012438028 0.027229691 -0.072816653 -0.032742151 0.003997638 0.002177249 -0.007446581 -0.015479770 -0.016169845 0.062111585 0.010116572 -0.006865063 -0.008162348 0.004588640 -0.016271844 -0.008282793 -0.005000859 -0.006915374 0.002566752 0.002262814 0.007863276 -0.003956514 0.003452315 -0.013421792 0.003386810 0.015803373 -0.006327410 0.007729964 -0.004595862 -0.007351362 -0.010858062 0.009962998 0.008014748 -0.010536178 -0.008840731 -0.005140013 -0.000070794 0.004804052 -0.005411000 -0.006799775 0.002090531 -0.003078069 0.002637682 0.006926608 0.012601569 -0.001985303 -0.000797633 0.006795473 0.001828634 -0.027145305 0.068098564 0.032004661 -0.007305896 0.011853526 0.005189512 0.015476874 0.014164224 -0.051301979 -0.002375714 0.010343169 -0.010009892 -0.003731741 -0.012012946 0.004791334 0.000383626 0.001353530 -0.009112685 0.006744827 -0.005761218 0.007609744 0.001079777 -0.004478567 0.002000639 -0.003304536 -0.001182740 0.001202263 0.000729927 0.002053560 -0.012820261 0.001633929 0.001601942 0.001555256 0.001728311 0.000252200 0.008654536 0.002151928 -0.001214038 0.006887964 -0.001024125 -0.001433980 0.000876795 -0.000276106 0.007951753 -0.001346941 -0.003615034 -0.004358655 -0.002919367 -0.003229882 0.009465928 0.007422625 -0.002939361 -0.000410498 0.000332518 -0.006669415 -0.002031910 0.006802605 -0.005035025 0.001790687 0.000102009 0.000511070 0.000674625 -0.004740654 0.000371557 0.001361998 0.001722908 0.072816653 0.014689269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1229.16856516262 -1229.16863206281 -0.000066900193 -1229.16871449190 -0.000082429092 -1229.16871257216 0.000001919746 -1229.16871525190 -0.000002679741 -1229.16871524564 0.000000006260 -1229.16871535498 -0.000000109338 -1229.16871535962 -0.000000004643 -1229.16871536011 -0.000000000493 -1229.16871536023 -0.000000000115 -1229.16871536024 -0.000000000014 -1229.16871536 11 1.223837381565e+03 -7.048256751325e+03 2.508258242563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.834672 -18.828965 -18.820703 -18.792627 -18.783354 -18.714746 -14.087755 -14.085590 -14.041480 -14.002967 -13.984754 -10.088569 -10.042779 -10.039409 -10.005520 -9.995367 -9.992399 -9.987719 -9.986290 -9.976050 -9.967359 -9.953954 -9.934918 -9.906858 -1.063458 -1.008133 -0.982434 -0.972605 -0.959245 -0.957344 -0.939051 -0.918696 -0.861256 -0.835941 -0.812368 -0.757144 -0.742514 -0.719315 -0.706100 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13245 0.85926 0.95070 0.92291 0.93237 1.27011 1.19020 0.16634 0.44234 0.38797 1.13236 0.85943 0.94783 0.91326 1.30140 1.15786 0.97616 0.50010 0.42672 0.21066 1.13240 0.85929 0.95278 0.89357 0.96256 1.25522 1.19935 0.14636 0.44365 0.39617 1.13254 0.85913 0.97827 0.85876 1.13839 1.11172 1.11656 0.36685 0.26702 0.37771 1.13239 0.85929 0.95478 0.88541 0.98456 1.24348 1.19087 0.16673 0.43855 0.37960 1.13254 0.85917 0.97476 0.85674 1.28076 1.05526 1.04426 0.43280 0.36015 0.27620 1.15924 0.83090 0.83019 0.71179 1.04221 0.98186 1.05534 0.24670 0.11372 0.25509 1.15905 0.83123 0.81937 0.72434 1.07539 0.97598 1.09327 0.28302 0.16606 0.31138 1.15988 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0.90214 0.81301 0.18706 0.01079 0.17062 1.17452 0.81429 0.80807 0.13922 0.81724 0.80028 0.83293 0.03486 0.13935 0.11117 1.17447 0.81418 0.75299 0.61176 0.66441 0.92950 0.97322 0.06977 0.11437 0.16767 1.17422 0.81441 0.72772 0.67523 0.92513 0.86541 0.93165 0.21338 0.12039 0.21221 0.51664 0.20748 0.51337 0.20214 0.50988 0.23444 0.50853 0.23345 0.51150 0.17539 0.50704 0.22754 0.51453 0.22933 0.48552 0.15980 0.50805 0.20189 0.49283 0.18699 0.48266 0.15948 0.49400 0.19987 0.51088 0.25267 0.51532 0.25234 0.50612 0.27066 0.50767 0.25713 0.50775 0.24197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.254663 -0.425783 -0.241346 -0.206957 -0.235659 -0.272639 -0.227034 -0.439097 -0.022676 -0.053901 -0.626513 -0.103232 -0.117597 -0.530794 -0.167128 -0.360120 0.349110 -0.215450 -0.140207 0.016390 0.164177 0.328073 -0.272328 -0.659751 0.275877 0.284495 0.255677 0.258023 0.313110 0.265416 0.256141 0.354679 0.290058 0.320183 0.357861 0.306129 0.236444 0.232340 0.223221 0.235194 0.250280 0.00000 -2.39874846e+00 3.97704636e+00 7.96744646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0970 10.1086 2.0251 11.9774 -146.0516 -149.2105 -142.5874 50.3574 14.8242 -9.7545 -0.1018 -3.2607 3.3625 50.3574 14.8242 -9.7545 -400.1541 55.9172 3.6452 -8.5659 165.1978 1.2256 1.0722 35.1868 -18.3630 -71.6251 -10371.3155 -2070.1675 -1379.9476 929.0159 942.3013 373.9141 -338.4294 501.0987 -170.6051 -2347.8348 -2226.3369 -523.7526 -348.0871 202.2986 123.5855 0 -1229.1687154 5.651E-9 3.057E-5 -0.0756646,-2.4242409,2.4999055,37.439519,11.0214313,-7.2522288 C01 [X(C13H17N5O6)] -2.3987485 3.9770464 0.7967446 @ -0.000036659 0.000000123 0.000017597 0.000066565 -0.000024945 -0.000001071 -0.000043541 -0.000034293 0.000034685 0.000022625 -0.000055794 -0.000025015 0.000028333 -0.000044929 0.000034978 0.000003146 -0.000008211 -0.000029791 0.000007246 -0.000055061 0.000044900 -0.000017750 0.000017941 -0.000074207 -0.000009733 0.000013659 -0.000024080 0.000034426 -0.000078225 -0.000025124 -0.000032397 -0.000016235 0.000010723 0.000004558 0.000033107 -0.000022881 -0.000058029 -0.000027638 0.000014041 0.000041733 -0.000000012 -0.000010105 0.000042423 0.000035866 0.000062257 -0.000030604 -0.000008532 -0.000042295 -0.000031341 -0.000036014 -0.000001960 -0.000011305 0.000003688 -0.000027065 0.000024078 0.000009121 0.000040593 -0.000031699 0.000085788 -0.000021515 0.000004457 0.000082304 0.000119652 0.000022019 0.000071843 -0.000029528 -0.000004826 0.000019595 -0.000012287 -0.000015636 0.000039595 -0.000007522 -0.000005126 -0.000011870 0.000003215 0.000001741 0.000007973 0.000020182 0.000021537 0.000012645 0.000017277 -0.000014819 0.000009219 -0.000002051 0.000001255 -0.000047640 -0.000009469 0.000003007 -0.000006233 -0.000010731 -0.000012648 0.000001737 -0.000011445 -0.000035024 -0.000018380 -0.000004455 0.000002622 -0.000014594 -0.000008066 0.000009658 0.000011200 0.000027383 0.000014522 0.000011251 -0.000015011 -0.000001014 0.000045323 0.000008386 0.000007168 -0.000006981 -0.000002576 0.000010165 0.000002295 -0.000000584 0.000004490 -0.000012469 -0.000014671 0.000007660 0.000003298 -0.000013059 0.000006713 -0.000009513 -0.000009305 322.1689999999998 AuxInfo=1/0/N:24,23,14,16,18,13,15,12,19,17,20,21,22,11,9,8,10,7,2,4,6,5,3,1/CRV:5.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,20.1,21.1/rA:41OOOO1OO1NNN2N2NCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2;s12s13;s1s13;s3s15;s7s8;s7s9;s9s17;s4s10s19;s8s10s11;s3s5s6;s5;s23;s12;s13;s14;s14;s15;s16;s16;s2;s18;s8;s11;s11;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000180758 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H17N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.1689999999998 0 1 AuxInfo=1/0/N:24,23,14,16,18,13,15,12,19,17,20,21,22,11,9,8,10,7,2,4,6,5,3,1/CRV:5.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,20.1,21.1/rA:41OOOO1OO1NNN2N2NCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2;s12s13;s1s13;s3s15;s7s8;s7s9;s9s17;s4s10s19;s8s10s11;s3s5s6;s5;s23;s12;s13;s14;s14;s15;s16;s16;s2;s18;s8;s11;s11;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2574.inp" -scrdir="/scratch/" chk=000180758-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 000180758 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 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000307 0.000078 0.100484 0.027041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.130998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2086.9923707774 274 644 274 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.1689999999998 AuxInfo=1/0/N:24,23,14,16,18,13,15,12,19,17,20,21,22,11,9,8,10,7,2,4,6,5,3,1/CRV:5.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,20.1,21.1/rA:41OOOO1OO1NNN2N2NCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2;s12s13;s1s13;s3s15;s7s8;s7s9;s9s17;s4s10s19;s8s10s11;s3s5s6;s5;s23;s12;s13;s14;s14;s15;s16;s16;s2;s18;s8;s11;s11;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037212 0.000000 3.796369 4.186253 0.000000 6.993283 9.175609 8.207251 0.000000 5.726008 5.477097 2.226988 10.287606 0.000000 4.377223 4.999700 2.352581 9.673699 2.353131 0.000000 2.405047 4.627489 4.760017 4.688901 6.973802 6.036775 0.000000 4.584812 5.683744 6.211867 4.171687 8.371861 8.006364 2.519937 0.000000 4.162222 6.804163 5.897787 3.114382 8.023300 6.957030 2.292254 3.628109 0.000000 6.516652 8.029717 7.776835 2.351886 9.904682 9.582216 4.143245 2.424901 3.809549 0.000000 6.914199 7.536049 8.114374 4.691948 10.147921 10.123774 4.880812 2.372210 5.534857 2.340776 0.000000 1.470286 3.227937 4.408235 6.136987 6.507673 5.548239 1.486272 3.204544 3.715348 5.306623 5.501658 0.000000 2.375367 1.465077 3.041075 8.003540 4.733592 4.351013 3.610919 4.753856 5.684126 6.966262 6.706882 2.460639 0.000000 2.430180 2.505383 3.947649 6.770622 5.931590 5.526369 2.539467 3.238749 4.755540 5.538401 5.219535 1.559728 1.556786 0.000000 1.497235 2.486213 2.475373 7.714325 4.302495 3.256828 3.304196 5.163098 5.019630 7.131762 7.362776 2.403801 1.540714 2.421947 0.000000 2.494149 3.847758 1.485612 7.165792 3.597789 2.761781 3.441386 5.262691 4.596525 6.851656 7.387459 3.179995 2.598350 3.169646 1.541783 0.000000 3.753780 5.556825 5.607236 3.678605 7.828149 7.171320 1.392864 1.391624 2.298653 2.766981 3.619876 2.591150 4.508146 3.161437 4.493378 4.456543 0.000000 2.843770 5.608698 5.022317 4.359687 7.163274 5.942221 1.423574 3.609254 1.336822 4.565894 5.843261 2.593983 4.566075 3.799728 3.800418 3.606532 2.238179 0.000000 4.592249 6.785711 6.221870 2.433494 8.409939 7.654868 2.255801 2.458486 1.409021 2.440464 4.148779 3.708712 5.659748 4.451699 5.370045 5.041749 1.406311 2.187998 0.000000 6.036881 8.033293 7.383809 1.257913 9.526140 8.962447 3.659086 2.914994 2.616827 1.441217 3.691188 5.048227 6.896187 5.594991 6.745649 6.331903 2.503791 3.639590 1.477562 0.000000 5.943494 7.054376 7.292024 3.559586 9.415515 9.181549 3.725298 1.419321 4.154906 1.319098 1.385123 4.599352 6.093588 4.601807 6.495558 6.420018 2.373925 4.540554 2.764178 2.429189 0.000000 4.493438 4.751327 1.394280 9.370741 1.371913 1.252409 5.861008 7.525266 6.892997 9.094221 9.488446 5.406158 3.921345 5.077899 3.154678 2.426482 6.839504 5.956669 7.394136 8.609315 8.640627 0.000000 6.823302 6.510586 3.624046 11.620832 1.502899 2.801017 8.282993 9.819733 9.254307 11.351528 11.640455 7.766081 5.975806 7.279926 5.443379 4.852479 9.218000 8.365500 9.756850 10.906825 10.887104 2.431020 0.000000 7.554025 7.731715 4.327389 11.740455 2.497255 3.320085 8.837081 10.465544 9.452614 11.750400 12.295209 8.535713 7.041987 8.213780 6.294705 5.430088 9.739980 8.696795 10.076320 11.170826 11.446693 3.168619 1.529169 0.000000 2.065961 3.484998 5.430395 6.485263 7.460199 6.385619 2.118988 3.460977 4.188344 5.579873 5.631629 1.105439 3.151187 2.242397 3.225772 4.207624 3.013866 3.134699 4.128217 5.394947 4.821476 6.345396 8.663091 9.480823 0.000000 3.352870 2.046355 2.660397 8.423885 4.107397 4.283498 4.351592 5.201027 6.296938 7.316132 6.941937 3.404465 1.099696 2.227477 2.213361 2.771418 5.080921 5.285248 6.195816 7.329436 6.432905 3.577146 5.409458 6.545229 4.170637 0.000000 3.110997 3.394914 3.763719 6.193667 5.803195 5.685828 2.560002 2.794953 4.500197 4.907100 4.639242 2.207277 2.195233 1.103838 2.920293 3.130143 2.822426 3.776052 4.032231 5.030551 4.014760 5.060045 7.243441 8.081009 3.042992 2.427417 0.000000 3.245895 2.563972 4.902349 7.258816 6.751967 6.455521 3.259625 3.335815 5.507486 5.747500 5.005593 2.234038 2.184928 1.102491 3.341676 4.239468 3.635531 4.622326 5.022409 6.029202 4.642507 5.992085 8.076619 9.109752 2.437797 2.749894 1.800195 0.000000 2.088407 2.598094 2.785083 8.694072 4.119781 2.741336 4.267093 6.222749 5.869929 8.202204 8.431381 3.287203 2.204969 3.373102 1.101792 2.182585 5.525902 4.604882 6.355248 7.764187 7.572700 2.955922 5.017285 5.925926 3.914367 2.756765 3.971107 4.153080 0.000000 2.761569 4.640464 2.133021 7.234346 3.870976 2.476298 3.776748 5.882372 4.483341 7.265158 8.078700 3.706364 3.536340 4.061698 2.178993 1.102861 4.875596 3.520766 5.216942 6.541640 6.994814 2.571860 4.909034 5.238180 4.652268 3.817081 4.078378 5.139430 2.483546 0.000000 2.791362 4.274690 2.054966 6.215116 4.257811 3.773156 2.862953 4.409965 3.905414 5.846469 6.452990 2.976348 2.859209 2.905864 2.212066 1.100852 3.630926 3.116410 4.168412 5.367091 5.464399 3.270594 5.621553 6.116273 4.076209 2.987774 2.535458 3.991022 3.114747 1.807845 0.000000 2.670818 0.992956 4.678839 9.127342 6.051551 5.194917 4.472793 5.762811 6.616124 8.097966 7.732947 3.003373 2.019276 2.766406 2.562800 4.078818 5.515514 5.362953 6.702478 8.010728 7.169895 5.166986 7.012876 8.162976 3.023609 2.872031 3.799612 2.824025 2.547104 4.699909 4.551316 0.000000 2.554090 5.549064 4.855589 5.281593 6.863118 5.344911 2.190459 4.603544 2.168010 5.647914 6.888864 2.873211 4.609337 4.174125 3.541471 3.394291 3.269498 1.085415 3.248691 4.671381 5.607728 5.570271 7.934302 8.217808 3.378514 5.377499 4.323805 5.057369 4.132472 3.036654 3.224613 5.207538 0.000000 4.470923 5.051393 6.170625 5.187478 8.265625 7.975860 2.840833 1.020341 4.420099 3.336516 2.585871 3.025597 4.293938 2.749215 4.969177 5.307215 2.123713 4.143813 3.387495 3.931914 2.141651 7.466323 9.706666 10.488707 3.162408 4.739393 2.475156 2.554780 5.990241 6.047272 4.572707 5.170724 5.026170 0.000000 7.860294 8.545714 8.951544 4.728156 10.962063 10.991234 5.739083 3.282607 6.108066 2.495143 1.017350 6.463661 7.690727 6.215328 8.312969 8.250065 4.412512 6.581371 4.699182 3.935598 2.044287 10.334607 12.459788 13.058204 6.593045 7.889037 5.587861 6.019329 9.391444 8.907104 7.273251 8.748955 7.651205 3.594766 0.000000 6.862139 7.071427 7.999729 5.619086 9.960635 10.044420 5.080590 2.606979 6.103437 3.276188 1.016337 5.433532 6.362832 4.921217 7.209784 7.367871 3.982681 6.212915 4.775638 4.545335 2.126718 9.364516 11.448942 12.213450 5.529023 6.542673 4.402368 4.533910 8.248911 8.158931 6.502356 7.329806 7.205367 2.414656 1.758671 0.000000 6.574293 6.202236 3.896961 11.924339 2.127818 2.519245 8.296435 9.993592 9.365381 11.654910 11.929775 7.648291 5.865488 7.267391 5.254317 4.920316 9.348768 8.369882 9.938441 11.178020 11.149917 2.574332 1.104185 2.191948 8.454946 5.439717 7.395869 8.031921 4.625701 4.904647 5.834084 6.599773 7.837801 9.833037 12.795595 11.717415 0.000000 7.565114 6.871099 4.259476 12.312029 2.050383 3.800199 8.981536 10.326613 10.063473 11.896352 12.016962 8.406815 6.420323 7.745740 6.121937 5.607063 9.847351 9.184341 10.457981 11.558631 11.367218 3.256450 1.100839 2.197199 9.296481 5.714237 7.675024 8.452679 5.733694 5.811635 6.303392 7.474709 8.826043 10.148966 12.826004 11.757073 1.809885 0.000000 8.483844 8.556849 5.379173 12.810910 3.448043 4.149387 9.874923 11.546142 10.485800 12.851342 13.387697 9.525769 7.979283 9.214587 7.234241 6.460777 10.812581 9.711044 11.148394 12.256520 12.543800 4.153889 2.164126 1.105737 10.437756 7.485291 9.128636 10.085106 6.764001 6.227739 7.191159 8.966982 9.179023 11.549478 14.156642 13.289951 2.556250 2.532149 0.000000 7.943720 8.161652 4.450715 11.521048 2.724314 3.975844 8.962643 10.410324 9.466310 11.540328 12.102590 8.788450 7.333558 8.386114 6.674197 5.636372 9.735266 8.832024 10.010648 10.996372 11.287124 3.551884 2.181885 1.103260 9.793342 6.745973 8.108735 9.291404 6.472430 5.516275 6.149696 8.665735 8.460294 10.482482 12.808684 12.047274 3.107757 2.551434 1.788802 0.000000 7.063375 7.640793 4.166252 11.184088 2.818362 2.831173 8.343826 10.145798 8.797423 11.363735 12.080330 8.124822 6.898410 7.999823 5.941655 5.020721 9.300340 8.054774 9.541575 10.671534 11.136319 2.994874 2.183632 1.102818 9.054032 6.556752 7.902899 8.959024 5.559313 4.624365 5.738503 7.958479 7.495217 10.237624 12.843838 12.068691 2.516213 3.112038 1.787272 1.797726 0.000000 C13H17N5O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.1689999999998 AuxInfo=1/0/N:24,23,14,16,18,13,15,12,19,17,20,21,22,11,9,8,10,7,2,4,6,5,3,1/CRV:5.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,20.1,21.1/rA:41OOOO1OO1NNN2N2NCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2;s12s13;s1s13;s3s15;s7s8;s7s9;s9s17;s4s10s19;s8s10s11;s3s5s6;s5;s23;s12;s13;s14;s14;s15;s16;s16;s2;s18;s8;s11;s11;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4187203 0.1010912 0.0939362 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= 15931 NPrTT= 82365 LenC2= 12818 LenP2D= 39836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.48D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1228.63673967472 -1227.37963698177 1.257102692954 -1228.55219042236 -1.172553440589 -1229.03110046856 -0.478910046208 -1229.08426115579 -0.053160687231 -1229.15967367339 -0.075412517595 -1229.16642797603 -0.006754302642 -1229.16835879347 -0.001930817439 -1229.16857079647 -0.000212003001 -1229.16859197260 -0.000021176129 -1229.16869390141 -0.000101928806 -1229.16869015914 0.000003742264 -1229.16869480816 -0.000004649018 -1229.16869474895 0.000000059214 -1229.16869484645 -0.000000097501 -1229.16869485742 -0.000000010970 -1229.16869485776 -0.000000000346 -1229.16869485774 0.000000000017 -1229.16869485774 0.000000000003 -1229.16869486 19 1.223837399749e+03 -7.048256390894e+03 2.508257925510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132228. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.25D+02 9.37D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.15D+02 3.86D+00. 123 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 7.70D-01 1.01D-01. 123 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 5.15D-04 1.83D-03. 93 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.11D-07 2.83D-05. 17 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.33D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 3.12D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 605 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.943 15.167 186.513 -22.796 20.318 159.648 352.283 61.358 380.836 -51.241 62.809 312.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4113.600S 2017-09-20T11:29:45.000+02:00 -18.83467 -18.82897 -18.82072 -18.79263 -18.78335 -18.71475 -14.08775 -14.08558 -14.04148 -14.00297 -13.98476 -10.08857 -10.04278 -10.03941 -10.00552 -9.99536 -9.99240 -9.98772 -9.98630 -9.97605 -9.96736 -9.95394 -9.93492 -9.90685 -1.06346 -1.00814 -0.98244 -0.97261 -0.95924 -0.95735 -0.93905 -0.91870 -0.86126 -0.83594 -0.81237 -0.75714 -0.74251 -0.71931 -0.70610 -0.66931 -0.61788 -0.61478 -0.61074 -0.59895 -0.58885 -0.57575 -0.53911 -0.53062 -0.52711 -0.51814 -0.50090 -0.49722 -0.48236 -0.47164 -0.46012 -0.45316 -0.44915 -0.44664 -0.43937 -0.42889 -0.42541 -0.42104 -0.41460 -0.40380 -0.40052 -0.38644 -0.38383 -0.37007 -0.36818 -0.36011 -0.34776 -0.33733 -0.33608 -0.33394 -0.33217 -0.31536 -0.30667 -0.29742 -0.29511 -0.27757 -0.27013 -0.26052 -0.25617 -0.25256 -0.22623 -0.21995 -0.21884 -0.19977 -0.18076 -0.05225 -0.04572 -0.04006 -0.01985 -0.01437 -0.00748 0.01125 0.02338 0.03385 0.04270 0.05686 0.05860 0.07130 0.07382 0.07636 0.08561 0.08860 0.09356 0.09743 0.10175 0.10904 0.11421 0.11532 0.12945 0.13586 0.13759 0.14278 0.15551 0.15796 0.16386 0.16900 0.17380 0.18116 0.18341 0.18624 0.19684 0.20072 0.20400 0.20899 0.21704 0.22247 0.22712 0.23024 0.23894 0.24273 0.24674 0.25026 0.25675 0.27028 0.27848 0.28257 0.28820 0.29325 0.29540 0.30030 0.30480 0.30958 0.32065 0.32862 0.33466 0.33899 0.34220 0.34399 0.35018 0.36365 0.36713 0.37604 0.37762 0.38411 0.39551 0.40191 0.40372 0.41390 0.41703 0.42823 0.43136 0.44461 0.45243 0.45801 0.46894 0.47221 0.48393 0.48656 0.50735 0.51940 0.52891 0.53762 0.55059 0.55335 0.57240 0.58210 0.59658 0.62197 0.62542 0.63852 0.66496 0.67109 0.68995 0.70021 0.70676 0.71442 0.73194 0.75631 0.75986 0.77208 0.78049 0.78774 0.79427 0.80622 0.80713 0.81156 0.82646 0.83127 0.83483 0.84562 0.86304 0.86660 0.88540 0.89181 0.89605 0.90101 0.90949 0.91278 0.92235 0.93389 0.96453 0.98406 0.99460 0.99724 1.01464 1.03010 1.05563 1.06190 1.07069 1.07345 1.08091 1.08605 1.10361 1.10909 1.11829 1.12410 1.15197 1.17028 1.20105 1.20574 1.23258 1.24587 1.28143 1.29373 1.36226 1.39853 1.41819 1.42645 1.48957 1.54781 1.62245 1.66620 1.68194 1.73279 1.74616 1.76636 22.31596 22.33575 22.39373 22.41011 22.46665 22.48819 22.49434 22.53933 22.56190 22.58463 22.59821 22.62029 22.68833 31.41793 31.45934 31.49107 31.53171 31.55392 41.46768 41.48085 41.49806 41.50496 41.51809 41.59219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.254712 -0.425763 -0.241337 -0.206953 -0.235697 -0.272662 -0.227138 -0.438829 -0.022652 -0.053764 -0.626506 -0.103106 -0.117669 -0.530579 -0.167171 -0.360053 0.348893 -0.215422 -0.139916 0.016245 0.163890 0.328126 -0.272237 -0.659756 0.275818 0.284482 0.255615 0.257983 0.313045 0.265386 0.256114 0.354697 0.290023 0.320170 0.357875 0.306127 0.236430 0.232327 0.223209 0.235195 0.250269 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 23 24 O O O O O O N N N N N C C C C C C C C C C C C C -0.254712 -0.071066 -0.241337 -0.206953 -0.235697 -0.272662 -0.227138 -0.118659 -0.022652 -0.053764 0.037496 0.172712 0.166814 -0.016981 0.145874 0.161447 0.348893 0.074602 -0.139916 0.016245 0.163890 0.328126 0.196520 0.048917 0.00000 2.39699709e+00 3.83344810e+00 1.32788285e+00 2.41942671e+02 1.51666363e+01 1.86513081e+02 -2.27964061e+01 2.03183366e+01 1.59648334e+02 -3.0898 0.0007 0.0008 0.0009 2.4687 6.4631 13.7589 20.8279 34.4982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6863 20.7205 34.4758 43.7530 48.0179 68.7535 71.9656 84.2927 91.1925 101.4958 120.6962 143.8568 172.8815 184.8860 204.9669 208.7076 229.7691 260.7840 268.4330 304.1753 316.0036 325.8646 332.2938 333.6174 373.2078 377.2119 408.4462 436.4074 446.7122 471.1204 499.5241 527.5628 529.1041 543.7814 610.8221 625.5050 636.4634 642.8069 646.7460 682.2676 687.6893 698.1132 714.6619 747.5983 764.3318 788.8139 792.6856 811.8174 815.9497 825.0658 862.6347 876.3808 888.4532 915.4449 933.5183 968.4545 978.6426 984.0065 991.1028 1027.6586 1046.0903 1054.2214 1081.8251 1088.6139 1096.3406 1139.5547 1153.3554 1158.9729 1163.8189 1179.2602 1188.0902 1207.0041 1241.1546 1253.2259 1261.6244 1271.6519 1278.2205 1292.3674 1302.4378 1315.7050 1324.9139 1337.9959 1347.3231 1357.0059 1373.1857 1380.3944 1383.6995 1393.1505 1422.1173 1452.0740 1458.7534 1463.6980 1467.3389 1484.7609 1521.8469 1526.8514 1598.6137 1619.5817 1628.5492 1650.5560 2996.2114 3017.3590 3025.0703 3034.2234 3045.0868 3084.7119 3091.4458 3096.4226 3099.5949 3108.6570 3125.2651 3126.2951 3262.5520 3534.2755 3542.6807 3552.0259 3702.8661 5.7066 5.8692 4.5296 4.2061 5.0879 5.5210 3.8708 4.2016 4.5430 4.3102 4.0819 2.6996 3.5676 2.9024 1.9880 4.4686 3.1884 6.8346 1.9270 5.1398 6.3303 4.9824 3.3630 4.8372 4.0676 1.1912 3.7882 1.8432 1.7029 5.8410 2.9094 2.8349 1.5666 4.8061 4.3844 5.7857 6.3179 5.3383 10.8675 3.9774 7.4687 11.8605 7.0176 3.8654 3.7302 1.7514 1.7387 4.4443 2.5066 2.9825 4.0741 3.6980 3.3302 3.0742 4.9654 2.3319 2.8379 2.8355 4.5284 4.4257 3.8028 3.3457 1.6773 2.9204 2.1613 3.8485 2.0942 1.7057 1.6620 2.8129 3.9573 1.3175 1.5704 1.9993 1.3730 1.3258 1.1202 2.0595 1.5478 1.4370 2.2421 1.3230 1.6803 1.2574 1.2836 5.5402 1.2361 1.2303 4.6257 1.1058 1.0873 1.0487 1.0945 1.0530 4.1632 5.9153 1.6202 5.2392 8.5850 4.1526 1.0362 1.0856 1.0621 1.0608 1.0584 1.0885 1.0976 1.1044 1.1021 1.0892 1.1075 1.1065 1.0986 1.0660 1.0734 1.0500 1.1050 0.0006 0.0015 0.0032 0.0047 0.0069 0.0154 0.0118 0.0176 0.0223 0.0262 0.0350 0.0329 0.0628 0.0585 0.0492 0.1147 0.0992 0.2739 0.0818 0.2802 0.3724 0.3117 0.2188 0.3172 0.3338 0.0999 0.3723 0.2068 0.2002 0.7638 0.4277 0.4649 0.2584 0.8373 0.9638 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