Gaussian 09 GINC-KIMIK2068 CBGUSER 000213813 EM64L-G09RevD.01 26-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 222.1772999999999 0 1 AuxInfo=1/0/N:12,13,11,9,7,8,18,16,17,14,15,4,6,5,3,10,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:45ONCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s1s5;s2;s2;s3;s5;s5;s7;s8;s10;s10;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24165.inp" -scrdir="/scratch/" chk=000213813.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213813 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 3 6 4 7 8 4 9 19 20 21 6 10 11 22 23 24 12 25 26 13 27 28 29 30 31 14 15 32 33 34 35 36 37 38 39 40 16 41 17 42 18 43 18 44 45 1.4561 1.4395 1.4984 1.502 1.5016 1.5442 1.5267 1.1116 1.1149 1.1108 1.5445 1.514 1.5298 1.1227 1.0995 1.1069 1.5289 1.1104 1.1226 1.5298 1.1111 1.1138 1.0954 1.097 1.095 1.4036 1.4031 1.0941 1.0958 1.1052 1.0945 1.096 1.0985 1.0943 1.0957 1.0987 1.3971 1.0879 1.3977 1.0885 1.3986 1.0886 1.3981 1.0887 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 3 4 4 7 1 1 1 4 4 9 2 2 2 3 3 20 6 6 6 10 10 11 1 1 1 5 5 23 2 2 2 12 12 25 2 2 2 13 13 27 3 3 3 29 29 30 5 5 14 5 5 5 32 32 33 7 7 7 35 35 36 8 8 8 38 38 39 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 8 8 4 9 19 9 19 19 3 20 21 20 21 21 10 11 22 11 22 22 5 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 17 42 42 18 43 43 18 44 44 17 45 45 116.4766 110.4955 111.1526 111.386 101.8529 109.2884 109.2372 112.5765 112.2857 111.1456 109.0786 113.5954 109.2734 108.755 109.9589 106.1205 109.3986 112.0849 106.6754 111.2301 109.6086 107.7062 108.3639 111.9002 103.2826 112.5204 111.0221 109.379 110.3837 112.9432 107.5862 110.3686 108.9381 106.4365 110.0694 112.8248 108.0839 110.2424 108.9569 106.5151 111.3219 111.163 111.6273 108.159 107.498 106.8624 120.9256 119.7477 119.3262 112.5552 111.2415 110.0835 107.3924 107.7202 107.6477 110.9942 112.0365 110.8949 107.8464 108.019 106.854 111.0508 112.0341 110.7186 107.9517 107.9718 106.9229 120.256 119.9655 119.7778 120.2575 120.0767 119.6658 120.2271 119.8516 119.9213 120.2207 119.8151 119.9642 119.7124 120.1358 120.1517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 6 6 6 3 3 3 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 9 9 9 19 19 19 1 1 1 4 4 4 19 19 19 10 10 10 11 11 11 22 22 22 6 6 11 11 22 22 6 6 6 10 10 10 22 22 22 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 5 5 15 15 5 5 14 14 10 10 41 41 10 10 42 42 14 14 43 43 15 15 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 9 19 5 23 24 3 20 21 3 20 21 12 25 26 12 25 26 13 27 28 13 27 28 2 20 21 2 20 21 2 20 21 29 30 31 29 30 31 29 30 31 1 23 24 1 23 24 1 23 24 14 15 14 15 14 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 16 41 16 41 17 42 17 42 18 43 18 43 18 44 18 44 17 45 17 45 16 45 16 45 -166.4551 74.266 -47.5316 108.4319 -16.2067 -133.7458 -79.5119 41.976 160.2517 156.2906 -82.2215 36.0542 164.388 -71.5219 45.6391 -71.5485 52.5416 169.7025 -74.0658 49.5361 167.0443 162.243 -74.1551 43.3531 111.4621 -12.9214 -128.7242 -131.6149 104.0016 -11.8012 -5.272 -129.6554 114.5417 172.7968 52.1426 -67.0731 60.3897 -60.2646 -179.4803 -66.5636 172.7822 53.5665 160.556 -75.1744 47.7933 -75.5827 48.6868 171.6545 42.0737 166.3432 -70.6891 65.2919 -114.4409 -59.0704 121.1968 -178.0673 2.1999 -55.4594 -176.0375 64.7244 67.3714 -53.2067 -172.4449 -172.4992 66.9227 -52.3155 -169.6842 69.6882 -49.6081 64.7561 -55.8715 -175.1678 -51.7625 -172.3901 68.3136 -170.826 68.3738 -50.8889 64.0809 -56.7193 -175.9819 -52.4719 -173.2722 67.4652 -179.7766 0.5332 -0.0426 -179.7329 179.803 -0.206 0.0659 -179.9431 0.0185 -179.9413 179.7093 -0.2505 -0.0652 179.9492 179.9438 -0.0417 -0.0171 -179.9905 179.9426 -0.0307 0.0404 -179.9862 -179.9741 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65439 LenC2= 11614 LenP2D= 36510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.19D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00252 0.00340 0.00363 0.00379 0.00418 0.00471 0.00532 0.00609 0.00641 0.00814 0.01455 0.01940 0.02057 0.02081 0.02088 0.02105 0.02111 0.02114 0.02117 0.02119 0.03235 0.04032 0.04418 0.04426 0.04561 0.04792 0.04905 0.04963 0.05336 0.05396 0.05415 0.05478 0.05512 0.05561 0.05602 0.05628 0.05657 0.05696 0.05784 0.05814 0.05988 0.06320 0.08106 0.09341 0.09426 0.09553 0.11672 0.12831 0.12944 0.13171 0.14295 0.15570 0.15719 0.15928 0.15982 0.15993 0.16000 0.16000 0.16000 0.16004 0.16005 0.16016 0.16027 0.16043 0.16079 0.16099 0.16191 0.16315 0.16886 0.17281 0.18811 0.19414 0.19599 0.20116 0.21999 0.22002 0.22867 0.23448 0.24236 0.24904 0.25286 0.25876 0.28425 0.29300 0.29466 0.29692 0.29905 0.30403 0.30651 0.31218 0.31571 0.31767 0.32118 0.32296 0.32333 0.32527 0.32603 0.32743 0.33010 0.33218 0.33313 0.33588 0.33790 0.33854 0.33983 0.34117 0.34182 0.34212 0.34250 0.34290 0.34348 0.34397 0.34597 0.34849 0.34972 0.34982 0.35042 0.35092 0.36106 0.37310 0.38581 0.41544 0.41624 0.41992 0.45251 0.45813 0.45927 0.50190 RFO step: Lambda=-6.43795134D-08. 1 2 3 0.00191798 0.00000189 0.00000000 0.00000099 0.00000002 0.00000002 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 R44 R45 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 A76 A77 A78 A79 A80 A81 A82 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 D107 D108 2.79980 2.77865 2.80913 2.82071 2.81124 2.91266 2.91310 2.09788 2.10859 2.09120 2.93900 2.89224 2.92505 2.09443 2.09918 2.09042 2.91066 2.11903 2.08403 2.91194 2.11780 2.08713 2.09118 2.08827 2.08795 2.68489 2.68078 2.09185 2.08835 2.08817 2.09041 2.08870 2.08623 2.09065 2.08949 2.08667 2.66899 2.07299 2.67201 2.07383 2.67338 2.07167 2.67125 2.07145 2.07090 2.01766 1.95161 1.97136 1.98037 1.86733 1.92579 1.90346 1.94747 1.89062 1.92753 1.99383 1.94531 1.90568 1.88590 1.86618 1.86076 1.90914 1.94803 1.85320 1.97519 1.88842 1.88472 1.94361 1.93610 1.86384 1.91639 1.91316 1.88922 1.98427 1.93751 1.85446 1.91036 1.90006 1.87287 1.96936 1.94763 1.87988 1.91477 1.89074 1.85679 1.93727 1.92607 1.93796 1.89568 1.88145 1.88371 2.11518 2.10550 2.06212 1.94437 1.93066 1.92644 1.87556 1.88844 1.89671 1.91742 1.96811 1.92381 1.87279 1.89334 1.88620 1.92867 1.95453 1.92063 1.87695 1.89800 1.88334 2.11153 2.09051 2.08108 2.11387 2.07934 2.08996 2.09860 2.09191 2.09267 2.09633 2.09213 2.09473 2.08391 2.09950 2.09977 -2.76847 1.39301 -0.72711 1.88900 -0.25107 -2.30609 -1.64186 0.50193 2.55304 2.38206 -1.75734 0.29377 2.80589 -1.31434 0.71644 -1.22275 0.94021 2.97099 -1.28548 0.87991 2.91172 2.75324 -1.36455 0.66726 1.15610 -1.01963 -3.01674 -3.01910 1.08835 -0.90876 -0.89370 -3.06943 1.21664 -3.08517 1.09543 -0.99260 1.12454 -0.97804 -3.06607 -0.97939 -3.08197 1.11318 2.95414 -1.17768 0.89556 -1.12958 1.02178 3.09502 0.92012 3.07148 -1.13846 1.22706 -1.88421 -0.95676 2.21516 -3.04455 0.12737 -1.11178 3.08641 0.98660 1.05089 -1.03410 -3.13391 3.14080 1.05581 -1.04400 -3.05763 1.13747 -0.97215 1.04795 -1.04014 3.13343 -0.99425 -3.08233 1.09124 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0.00002 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00009 -0.00008 0.00006 -0.00008 -0.00007 0.00006 0.00007 -0.00003 0.00009 0.00002 -0.00004 -0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00008 0.00028 -0.00157 -0.00171 -0.00153 0.00059 0.00064 0.00064 0.00089 0.00093 0.00093 -0.00038 -0.00037 -0.00034 -0.00057 -0.00057 -0.00053 -0.00071 -0.00066 -0.00073 -0.00047 -0.00042 -0.00049 -0.00024 -0.00037 -0.00020 -0.00038 -0.00051 -0.00034 -0.00042 -0.00055 -0.00038 0.00104 0.00098 0.00107 0.00099 0.00092 0.00102 0.00091 0.00085 0.00094 0.00114 0.00119 0.00109 0.00114 0.00120 0.00110 0.00117 0.00122 0.00113 -0.00009 -0.00024 -0.00021 -0.00036 -0.00018 -0.00033 0.00045 0.00047 0.00058 0.00045 0.00047 0.00059 0.00045 0.00047 0.00058 -0.00151 -0.00157 -0.00144 -0.00143 -0.00149 -0.00135 -0.00150 -0.00156 -0.00142 0.00053 0.00053 0.00053 0.00051 0.00050 0.00051 0.00048 0.00047 0.00048 -0.00006 -0.00005 0.00009 0.00010 0.00005 0.00007 -0.00009 -0.00008 -0.00003 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00005 0.00000 0.00003 -0.00002 0.00005 0.00000 0.00015 -0.00014 -0.00011 0.00010 0.00011 0.00005 0.00005 -0.00008 0.00004 0.00000 0.00007 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00004 -0.00011 0.00003 -0.00006 -0.00003 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00005 0.00000 -0.00002 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00008 -0.00012 0.00003 -0.00021 0.00022 -0.00026 0.00003 -0.00008 0.00015 -0.00004 0.00003 0.00012 0.00009 -0.00010 -0.00010 -0.00006 -0.00011 0.00022 -0.00001 -0.00006 0.00001 -0.00004 0.00038 -0.00003 -0.00017 0.00002 -0.00013 -0.00009 -0.00018 -0.00007 0.00006 0.00018 -0.00003 0.00004 0.00002 -0.00002 -0.00010 0.00009 -0.00001 0.00002 0.00014 0.00001 -0.00007 -0.00001 0.00000 -0.00007 -0.00002 0.00001 0.00001 0.00002 -0.00005 0.00005 -0.00002 0.00004 -0.00004 0.00012 -0.00007 -0.00012 0.00005 0.00005 -0.00003 0.00001 0.00011 -0.00002 -0.00007 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00047 0.00058 0.00078 -0.00220 -0.00247 -0.00224 0.00130 0.00128 0.00134 0.00168 0.00166 0.00172 -0.00055 -0.00050 -0.00045 -0.00080 -0.00075 -0.00070 -0.00107 -0.00096 -0.00101 -0.00074 -0.00062 -0.00067 -0.00026 -0.00036 -0.00019 -0.00048 -0.00058 -0.00041 -0.00049 -0.00058 -0.00042 0.00142 0.00133 0.00146 0.00136 0.00127 0.00141 0.00125 0.00117 0.00130 0.00055 0.00079 0.00061 0.00055 0.00078 0.00060 0.00061 0.00084 0.00066 -0.00031 -0.00041 -0.00047 -0.00057 -0.00038 -0.00048 0.00042 0.00046 0.00051 0.00040 0.00044 0.00049 0.00034 0.00038 0.00043 -0.00129 -0.00140 -0.00123 -0.00121 -0.00131 -0.00115 -0.00135 -0.00145 -0.00129 0.00089 0.00090 0.00085 0.00084 0.00085 0.00080 0.00077 0.00078 0.00073 -0.00004 -0.00006 0.00006 0.00004 0.00004 0.00007 -0.00006 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00001 2.79995 2.77851 2.80903 2.82081 2.81135 2.91271 2.91315 2.09779 2.10863 2.09120 2.93907 2.89223 2.92505 2.09446 2.09919 2.09041 2.91070 2.11892 2.08406 2.91188 2.11777 2.08713 2.09115 2.08830 2.08796 2.68489 2.68074 2.09185 2.08833 2.08820 2.09038 2.08869 2.08621 2.09064 2.08947 2.08666 2.66895 2.07297 2.67200 2.07381 2.67337 2.07165 2.67121 2.07143 2.07089 2.01759 1.95149 1.97139 1.98016 1.86756 1.92554 1.90349 1.94739 1.89077 1.92748 1.99386 1.94543 1.90577 1.88579 1.86609 1.86070 1.90904 1.94825 1.85319 1.97512 1.88843 1.88467 1.94399 1.93607 1.86367 1.91641 1.91303 1.88913 1.98409 1.93744 1.85452 1.91054 1.90003 1.87291 1.96938 1.94761 1.87978 1.91486 1.89073 1.85681 1.93741 1.92608 1.93789 1.89567 1.88145 1.88364 2.11517 2.10551 2.06212 1.94438 1.93061 1.92649 1.87554 1.88848 1.89667 1.91754 1.96804 1.92370 1.87284 1.89339 1.88617 1.92868 1.95463 1.92061 1.87688 1.89798 1.88334 2.11153 2.09049 2.08110 2.11387 2.07935 2.08995 2.09859 2.09192 2.09267 2.09633 2.09213 2.09472 2.08392 2.09950 2.09977 -2.76799 1.39360 -0.72633 1.88680 -0.25354 -2.30833 -1.64056 0.50321 2.55438 2.38374 -1.75568 0.29549 2.80534 -1.31484 0.71599 -1.22355 0.93946 2.97028 -1.28655 0.87895 2.91071 2.75250 -1.36518 0.66659 1.15584 -1.01999 -3.01694 -3.01958 1.08777 -0.90918 -0.89419 -3.07002 1.21622 -3.08375 1.09676 -0.99113 1.12590 -0.97677 -3.06467 -0.97813 -3.08080 1.11448 2.95469 -1.17689 0.89616 -1.12904 1.02257 3.09562 0.92072 3.07232 -1.13780 1.22675 -1.88462 -0.95723 2.21459 -3.04493 0.12689 -1.11137 3.08687 0.98711 1.05129 -1.03366 -3.13342 3.14113 1.05619 -1.04357 -3.05893 1.13607 -0.97338 1.04673 -1.04145 3.13228 -0.99560 -3.08379 1.08995 -3.11293 1.07817 -1.01660 0.98685 -1.10524 3.08318 -1.03335 -3.12544 1.06297 -3.11639 0.03776 -0.00429 -3.13333 3.11831 -0.02802 0.00604 -3.14029 0.00104 -3.13908 3.13014 -0.00998 -0.00454 3.13549 -3.14137 -0.00133 0.00060 -3.13869 3.14071 0.00143 0.00113 3.14042 -3.13890 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.007512 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.992252e-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 R44 R45 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 3 6 4 7 8 4 9 19 20 21 6 10 11 22 23 24 12 25 26 13 27 28 29 30 31 14 15 32 33 34 35 36 37 38 39 40 16 41 17 42 18 43 18 44 45 1.4816 1.4704 1.4865 1.4927 1.4876 1.5413 1.5415 1.1101 1.1158 1.1066 1.5553 1.5305 1.5479 1.1083 1.1108 1.1062 1.5403 1.1213 1.1028 1.5409 1.1207 1.1045 1.1066 1.1051 1.1049 1.4208 1.4186 1.107 1.1051 1.105 1.1062 1.1053 1.104 1.1063 1.1057 1.1042 1.4124 1.097 1.414 1.0974 1.4147 1.0963 1.4136 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 3 4 4 7 1 1 1 4 4 9 2 2 2 3 3 20 6 6 6 10 10 11 1 1 1 5 5 23 2 2 2 12 12 25 2 2 2 13 13 27 3 3 3 29 29 30 5 5 14 5 5 5 32 32 33 7 7 7 35 35 36 8 8 8 38 38 39 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 8 8 4 9 19 9 19 19 3 20 21 20 21 21 10 11 22 11 22 22 5 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 17 42 42 18 43 43 18 44 44 17 45 45 115.6035 111.8191 112.9504 113.467 106.9903 110.3399 109.0602 111.5821 108.3244 110.4391 114.2383 111.4578 109.1872 108.0539 106.9244 106.6135 109.3858 111.6139 106.1806 113.1698 108.1985 107.9863 111.3604 110.9306 106.7899 109.801 109.616 108.2445 113.6903 111.0113 106.2528 109.4555 108.8652 107.3076 112.8359 111.591 107.709 109.7083 108.3312 106.3863 110.9972 110.3555 111.0372 108.6146 107.7991 107.9286 121.1912 120.6362 118.1506 111.404 110.6187 110.3768 107.4617 108.1996 108.6736 109.8602 112.7644 110.2263 107.3032 108.4807 108.071 110.5047 111.9861 110.0442 107.5414 108.7477 107.9073 120.9817 119.7772 119.2372 121.116 119.1374 119.746 120.2408 119.8578 119.9014 120.1106 119.8703 120.019 119.3995 120.2923 120.3081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 6 6 6 3 3 3 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 9 9 9 19 19 19 1 1 1 4 4 4 19 19 19 10 10 10 11 11 11 22 22 22 6 6 11 11 22 22 6 6 6 10 10 10 22 22 22 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 5 5 15 15 5 5 14 14 10 10 41 41 10 10 42 42 14 14 43 43 15 15 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 9 19 5 23 24 3 20 21 3 20 21 12 25 26 12 25 26 13 27 28 13 27 28 2 20 21 2 20 21 2 20 21 29 30 31 29 30 31 29 30 31 1 23 24 1 23 24 1 23 24 14 15 14 15 14 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 16 41 16 41 17 42 17 42 18 43 18 43 18 44 18 44 17 45 17 45 16 45 16 -158.6214 79.8137 -41.6606 108.2319 -14.3853 -132.1291 -94.0717 28.7583 146.2782 136.4818 -100.6882 16.8317 160.7655 -75.306 41.0489 -70.0585 53.87 170.2249 -73.6527 50.415 166.8295 157.7491 -78.1832 38.2312 66.2398 -58.4205 -172.8467 -172.9819 62.3578 -52.0684 -51.2053 -175.8656 69.7082 -176.7672 62.7637 -56.8717 64.4314 -56.0378 -175.6731 -56.1148 -176.5839 63.7807 169.2596 -67.4761 51.3117 -64.7204 58.544 177.3317 52.7187 175.9831 -65.2291 70.3052 -107.9572 -54.8185 126.9191 -174.4397 7.2978 -63.7006 176.8381 56.5282 60.2117 -59.2497 -179.5596 179.9546 60.4932 -59.8167 -175.1894 65.1721 -55.6998 60.0429 -59.5956 179.5325 -56.9662 -176.6047 62.5234 -178.4088 61.7228 -58.2956 56.4942 -63.3742 176.6074 -59.251 -179.1194 60.8622 -178.5537 2.1671 -0.2493 -179.5284 178.6638 -1.6094 0.3496 -179.9236 0.0607 -179.8553 179.3437 -0.5724 -0.2613 179.6496 -179.9865 -0.0755 0.0352 -179.8345 179.9513 0.0816 0.0634 179.9331 -179.8473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:12,13,11,9,7,8,18,16,17,14,15,4,6,5,3,10,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:45ONCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s1s5;s2;s2;s3;s5;s5;s7;s8;s10;s10;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.310046 0.000000 1.456133 2.478425 0.000000 2.329948 1.498436 1.544219 0.000000 2.420431 4.765624 3.418738 4.390737 0.000000 1.439484 4.473228 2.461998 3.682822 1.544500 0.000000 3.386144 1.502023 3.123800 2.465252 4.156925 4.347407 0.000000 4.641777 1.501601 3.782966 2.474670 6.219995 5.903990 2.481082 0.000000 2.433089 3.675536 1.526730 2.554558 4.409508 3.082423 4.587639 4.721558 0.000000 3.720122 6.273876 4.770003 5.852510 1.513970 2.496172 5.627841 7.733192 5.518857 0.000000 3.087504 4.337873 3.508365 4.417634 1.529768 2.549969 3.650603 5.792037 4.654745 2.511898 0.000000 4.692792 2.488656 4.302002 3.801096 4.963249 5.421867 1.528917 3.067218 5.716211 6.316375 4.034382 0.000000 5.351558 2.484275 4.192835 3.083176 7.131934 6.579207 3.804661 1.529790 4.689041 8.620488 6.671608 4.255140 0.000000 4.498069 7.018201 5.305138 6.598358 2.538972 3.107864 6.536225 8.515303 5.794354 1.403598 3.081905 7.107485 9.233647 0.000000 4.581704 7.152442 5.816043 6.713167 2.523695 3.534223 6.338976 8.541372 6.615958 1.403150 3.599655 7.048250 9.562395 2.422421 0.000000 5.799329 8.407052 6.665229 7.962319 3.821591 4.388362 7.876588 9.901683 7.058844 2.428617 4.386287 8.406123 10.629245 1.397120 2.794842 0.000000 5.864950 8.519784 7.078577 8.058166 3.811950 4.700062 7.714422 9.924612 7.747041 2.428745 4.764072 8.356545 10.916142 2.794934 1.397695 2.418512 0.000000 6.384632 9.078234 7.447209 8.611732 4.322356 5.050924 8.396546 10.541269 7.943618 2.808443 5.087038 8.965997 11.402485 2.423933 2.423930 1.398603 1.398114 0.000000 2.102967 2.488415 1.111561 2.218570 3.258695 2.647185 2.969940 3.903139 2.188802 4.592190 2.887581 3.813504 4.306560 4.985336 5.766821 6.372709 7.000547 7.262319 0.000000 2.249541 2.196741 2.175928 1.114886 4.316415 3.680735 2.643852 2.966594 3.164836 5.736261 4.631875 4.145446 3.826997 6.660436 6.392222 7.971110 7.749391 8.452795 2.993354 0.000000 3.149909 2.139617 2.188492 1.110793 5.378157 4.479071 3.401868 2.545525 2.548259 6.795348 5.432343 4.618695 2.637062 7.457099 7.680045 8.807801 8.997664 9.503808 2.922101 1.778915 0.000000 2.495011 4.621315 3.666614 4.274579 1.122750 2.154353 3.802974 5.968090 4.824370 2.166462 2.155341 4.715621 7.055206 3.454979 2.592320 4.594958 3.988647 4.810422 3.692543 3.952788 5.312992 0.000000 2.112305 4.745959 2.535719 4.006879 2.212549 1.099544 4.830968 6.189311 2.784166 2.902074 2.756025 5.763015 6.652469 3.010543 4.147379 4.289942 5.151047 5.212900 2.483802 4.271675 4.670783 3.089588 0.000000 2.007358 5.295772 3.207931 4.304816 2.199375 1.106894 5.189495 6.648618 3.527085 2.664493 3.508432 6.370067 7.314837 3.292173 3.397606 4.353602 4.434388 4.837488 3.627868 4.096545 4.991497 2.571748 1.800528 0.000000 3.753583 2.188436 3.766955 2.855709 4.571982 4.805305 1.110363 2.724685 5.198525 5.997652 4.329010 2.179968 4.211464 7.065550 6.494765 8.356293 7.880846 8.717226 3.859316 2.611177 3.725031 3.958214 5.468832 5.484081 0.000000 2.624220 2.129638 2.683531 2.571427 3.038773 3.359780 1.122642 3.427967 4.209405 4.506265 2.604154 2.170721 4.605554 5.426432 5.255389 6.760424 6.624603 7.278800 2.460439 2.677722 3.656085 2.746835 3.896939 4.236488 1.788478 0.000000 4.826037 2.187189 4.196342 2.694724 6.537304 6.188682 2.893919 1.111110 5.098875 8.040570 6.325633 3.706625 2.179687 8.942730 8.712461 10.305754 10.107481 10.834544 4.550924 2.787274 2.674008 6.127538 6.618332 6.792787 2.707078 3.818755 0.000000 5.384306 2.129242 4.592400 3.414771 6.636269 6.548626 2.580669 1.113802 5.651349 8.129997 6.017134 2.599929 2.165143 8.924362 8.905090 10.298149 10.281965 10.916655 4.508525 3.852376 3.631953 6.349596 6.842217 7.365613 2.801232 3.660803 1.782896 0.000000 3.391449 3.719024 2.178754 2.824229 5.323722 4.094756 4.885271 4.533877 1.095396 6.471851 5.340573 5.867053 4.160532 6.670938 7.621442 7.944245 8.756967 8.902828 2.585504 3.653325 2.486120 5.747868 3.693997 4.611143 5.567745 4.710653 5.016837 5.462667 0.000000 2.643454 4.191663 2.177979 2.821530 4.835467 3.402045 5.087449 5.085239 1.096995 5.881955 5.352907 6.372504 5.072561 6.258483 6.827751 7.455210 7.939028 8.219712 3.102498 3.113048 2.631083 5.102624 3.319393 3.528639 5.501208 4.741527 5.238960 6.104439 1.775469 0.000000 2.765793 4.514457 2.182284 3.512632 4.250067 2.870277 5.263382 5.676827 1.095034 5.125981 4.534970 6.291782 5.648176 5.162491 6.302613 6.351196 7.307301 7.331807 2.508485 4.072561 3.630109 4.881489 2.239061 3.263094 5.943725 4.708477 6.119923 6.536995 1.766438 1.760512 0.000000 3.509172 4.724110 3.650156 4.784299 2.195718 2.798379 4.306400 6.187235 4.540119 2.855436 1.094082 4.574905 6.854311 2.907503 4.138053 4.200225 5.128419 5.157670 2.849054 5.191142 5.685895 3.091270 2.555340 3.785133 5.132469 3.352142 6.842773 6.439529 5.128415 5.366136 4.226912 0.000000 4.063798 5.040375 4.544899 5.305416 2.180729 3.506459 4.103710 6.414183 5.743070 2.726500 1.095785 4.195733 7.400296 3.311252 3.539758 4.417018 4.590718 4.960076 3.900515 5.447341 6.358162 2.544728 3.771239 4.349490 4.684913 3.136297 6.936990 6.478829 6.407216 6.428035 5.625088 1.764790 0.000000 2.829822 3.301814 2.965022 3.597908 2.173236 2.838530 2.590979 4.724993 4.307398 3.465965 1.105249 2.993906 5.653415 4.133857 4.458648 5.467224 5.716737 6.142822 2.300496 3.893935 4.633098 2.435165 3.108369 3.872008 3.374313 1.621369 5.294934 4.913821 4.873706 5.035165 4.431152 1.776146 1.776697 0.000000 5.073496 3.439751 4.947233 4.596504 4.855903 5.610134 2.175941 4.086311 6.423342 6.067112 3.887763 1.094540 5.337650 6.911411 6.658984 8.125706 7.912760 8.574019 4.425385 4.782149 5.514714 4.527022 6.031088 6.530184 2.558361 2.460025 4.595905 3.587364 6.697173 7.066376 6.900969 4.547689 3.766932 3.010663 0.000000 5.534209 2.844155 5.041084 4.271013 6.012376 6.395819 2.190021 2.849787 6.384199 7.384450 5.128850 1.095988 4.016703 8.198694 8.072116 9.499351 9.390872 10.039876 4.645962 4.597748 4.916778 5.695938 6.744267 7.310807 2.518348 3.099813 3.431531 2.036822 6.411622 6.987010 7.062854 5.650204 5.271465 4.079355 1.770447 0.000000 4.830683 2.671207 4.222404 3.988481 5.031564 5.420539 2.177670 3.370438 5.514855 6.337827 3.885377 1.098483 4.231428 6.928374 7.237546 8.234448 8.496150 8.942209 3.503665 4.575514 4.734219 5.028197 5.552175 6.456270 3.096555 2.568424 4.237206 2.960872 5.554580 6.317754 5.986147 4.170402 4.102624 2.886983 1.774408 1.762376 0.000000 6.394105 3.438155 5.275168 4.092069 8.164422 7.649647 4.607909 2.177252 5.732198 9.662715 7.676040 4.888000 1.094316 10.303442 10.568904 11.699956 11.934573 12.454659 5.391789 4.714880 3.588963 8.030634 7.745099 8.367648 4.879642 5.515739 2.553956 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10.908420 4.386176 2.998251 2.481556 6.428924 6.537796 7.012650 2.743380 3.811818 0.000000 5.056727 2.105351 4.580857 3.400152 6.004010 6.123976 2.562277 1.104462 5.858859 7.469389 5.150676 2.663281 2.159823 8.220914 8.320169 9.598963 9.685741 10.266744 4.531763 3.920968 3.557379 5.803630 6.522576 6.995315 2.761719 3.618664 1.781617 0.000000 3.446825 4.189900 2.196237 2.849302 5.391024 4.144218 5.247158 4.893740 1.106606 6.457021 5.355868 6.531271 4.777297 6.575384 7.633762 7.808354 8.722765 8.804649 2.521944 3.232958 2.532335 5.928882 3.708395 4.687623 5.664424 5.002876 5.010887 5.942996 0.000000 2.764777 4.202138 2.186927 2.771822 5.089822 3.668093 4.784403 5.212087 1.105065 6.172139 5.498220 6.192821 5.604468 6.579289 7.108526 7.781303 8.237325 8.541200 3.108064 2.554227 2.972757 5.379025 3.626069 3.866817 5.052790 4.267393 5.215963 6.168025 1.796226 0.000000 2.728641 4.725111 2.195454 3.512978 4.354209 2.911446 5.462124 5.811348 1.104898 5.162873 4.740501 6.630272 5.876820 5.244744 6.260420 6.376711 7.239693 7.294944 2.570468 3.776030 3.729679 4.978274 2.373395 3.216578 6.038531 4.888595 6.111250 6.731883 1.786862 1.787088 0.000000 3.509847 4.363572 3.624630 4.586704 2.207230 2.864706 4.934486 5.328593 4.679175 2.850305 1.106960 5.002341 5.154651 2.874077 4.177523 4.191616 5.176629 5.187939 2.794111 5.443619 5.129691 3.099857 2.649945 3.852547 6.031091 4.667248 6.305450 5.656081 5.127715 5.571522 4.528950 0.000000 4.032947 4.474646 4.536534 5.142591 2.195882 3.527967 4.578019 5.421432 5.850605 2.830025 1.105107 4.134538 5.559391 3.415644 3.716840 4.578614 4.808975 5.173548 3.944133 5.872487 5.876307 2.510397 3.829214 4.362446 5.690269 4.369195 6.458407 5.414506 6.428316 6.565854 5.843570 1.783473 0.000000 2.706150 2.781298 2.904753 3.362945 2.192726 2.790891 3.185030 3.842265 4.343229 3.520381 1.105010 3.243402 4.067384 4.157248 4.592038 5.529815 5.866033 6.263947 2.374692 4.162404 4.084907 2.502251 3.111403 3.816334 4.296328 3.057526 4.821695 4.070539 4.867834 5.037317 4.578416 1.791784 1.795628 0.000000 4.624598 3.480545 5.247432 4.613107 4.832452 5.384296 2.180302 4.136565 6.656584 6.084044 4.682587 1.106198 5.397795 7.295653 6.339036 8.492608 7.685728 8.669529 5.488533 4.645290 5.502921 4.011729 6.279255 5.873513 2.518685 2.480458 4.655249 3.628541 7.302104 6.735435 7.247465 5.703606 4.644821 4.012501 0.000000 5.071585 2.886198 5.208141 4.314564 5.443972 5.944273 2.216198 2.928083 6.663173 6.801084 4.802428 1.105291 4.056510 7.801017 7.343132 9.085313 8.695577 9.489615 5.239186 4.619415 4.928477 4.914648 6.618645 6.675444 2.558945 3.107205 3.556663 2.111694 7.062070 6.893909 7.381047 5.630462 4.768393 3.907033 1.781195 0.000000 3.963308 2.775682 4.392260 4.030611 3.758415 4.505400 2.183330 3.508071 5.921031 5.046532 3.159664 1.103987 4.374092 6.064534 5.601059 7.319763 6.940920 7.706161 4.297933 4.479491 4.853760 3.249492 5.209335 5.254120 3.106522 2.521163 4.383563 3.114828 6.478643 6.286281 6.419178 4.105567 3.076008 2.446333 1.793511 1.788149 0.000000 6.136150 3.474612 5.110244 4.122806 7.179015 7.091845 4.642195 2.189231 6.027097 8.555434 6.083951 4.999134 1.106323 8.946219 9.666248 10.314472 10.947736 11.245594 4.765570 4.908902 3.606251 7.333336 7.106174 8.081648 4.888083 5.517444 2.509845 2.498282 5.659658 6.543111 6.889926 6.144162 6.474314 5.085791 6.046562 4.519113 5.139105 0.000000 4.875268 2.830426 3.631557 2.898392 6.175008 5.803177 4.284619 2.207447 4.355611 7.526533 5.246848 5.040923 1.105708 7.814939 8.729914 9.189557 9.982790 10.192739 3.281288 3.819765 2.198258 6.492237 5.673080 6.770265 4.679798 4.875760 2.576203 3.098450 3.908775 4.961285 5.192706 5.167445 5.899074 4.308204 6.101017 4.947186 5.067201 1.784353 0.000000 5.004794 2.773928 4.124150 3.564059 5.614489 5.709476 4.010483 2.181776 5.264374 6.908363 4.391199 4.213195 1.104217 7.242356 8.055217 8.589366 9.287970 9.530162 3.518003 4.570046 3.380921 5.876777 5.690064 6.766491 4.650625 4.703734 3.106754 2.500870 5.085941 5.969249 5.944729 4.400185 4.757904 3.472548 5.318905 3.993844 3.999688 1.796805 1.786816 0.000000 4.439904 6.315868 4.831439 6.173694 2.781563 3.145838 6.750118 7.443157 5.352210 2.184045 2.932021 6.937564 7.290011 1.096978 3.434438 2.170628 3.916819 3.439292 4.219814 6.847791 6.732894 3.836112 2.601170 3.623408 7.800333 6.190337 8.323657 7.864953 5.910335 6.184021 4.719011 2.319587 3.396855 3.873456 7.444998 7.718830 6.063650 8.306797 7.107693 6.611299 0.000000 4.646940 6.612355 5.979920 6.824697 2.756450 3.716214 6.040913 7.972299 6.865233 2.175508 3.963878 5.851623 8.608098 3.430922 1.097423 3.914814 2.177942 3.442312 6.015488 6.990133 7.838990 2.338228 4.472061 3.458636 6.886040 5.203832 8.733283 8.040180 7.846754 7.139427 6.554127 4.661089 3.917122 4.659825 5.662637 6.863342 5.200551 9.630576 8.795283 8.109805 4.343414 0.000000 6.641887 8.741403 7.209869 8.595896 4.747199 5.206558 9.021905 9.900529 7.551503 3.455053 5.157996 9.075177 9.755720 2.176763 3.913662 1.096278 3.436594 2.179325 6.684171 9.180381 9.186030 5.587662 4.767905 5.269920 10.063365 8.367311 10.791501 10.259340 8.138069 8.286557 6.742701 4.675473 5.291313 6.205548 9.422811 9.894343 8.151956 10.751958 9.583265 9.024007 2.493970 5.011083 0.000000 6.793766 8.966893 8.036215 9.085749 4.740162 5.580993 8.513104 10.312368 8.702549 3.455377 5.811769 8.280715 10.783680 3.916091 2.178242 3.437458 1.096163 2.179479 7.950572 9.299158 10.036008 4.695233 6.007921 5.171086 9.381999 7.676113 11.119708 10.401097 9.649217 9.035973 8.146350 6.185575 5.641136 6.730523 8.094441 9.247673 7.536804 11.811573 10.902310 10.179087 5.012966 2.504394 4.345571 0.000000 7.588116 9.847921 8.536454 9.819790 5.482347 6.157991 9.755093 11.128324 8.991705 3.952100 6.273420 9.636665 11.272838 3.445175 3.444759 2.183187 2.182338 1.095874 8.223426 10.218388 10.602864 5.920872 6.129631 5.895540 10.733751 8.977984 12.001160 11.347301 9.778286 9.522567 8.231412 6.200500 6.187005 7.338923 9.701572 10.543949 8.758869 12.297038 11.240229 10.567654 4.343428 4.348973 2.513973 2.514996 0.000000 0.7422069 0.1761688 0.1635045 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65439 LenC2= 11733 LenP2D= 36864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.82D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 227 228 229 229 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -754.398910067415 -754.538541079192 -0.139631011777 -754.787222801717 -0.248681722525 -754.787559181290 -0.000336379573 -754.793182022755 -0.005622841465 -754.793249462952 -0.000067440197 -754.793257478678 -0.000008015726 -754.793254508057 0.000002970621 -754.793254827434 -0.000000319377 -754.793254821194 0.000000006240 -754.793255021234 -0.000000200040 -754.793255026535 -0.000000005301 -754.793255026706 -0.000000000171 -754.793255026727 -0.000000000022 -754.793255026712 0.000000000015 -754.793255027 15 7.514401733344e+02 -4.448268802983e+03 1.595258065809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 402653184 MDV= 24466209 LenX= 24466209 LenY= 24411012 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.16214829e-02 2.74663863e-02 1.48644914e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000230215 -0.002049196 -0.009490792 0.003971575 -0.006148834 -0.017789479 0.003730703 -0.010252569 -0.007325199 0.011083924 0.005898270 0.011414810 -0.004950922 -0.002156003 -0.003627380 -0.007674334 -0.005589663 -0.013169547 -0.006960637 -0.000968940 0.012852046 -0.002448915 0.009512201 0.006513988 0.001285546 -0.001034087 0.005440791 0.009904962 0.000524551 -0.007310078 0.010362153 0.003207904 -0.001795173 -0.000039453 0.002733699 0.000472273 0.002411554 0.000824730 0.002055651 0.002232097 -0.000514490 0.004494805 -0.000174203 -0.000559513 -0.003826715 -0.003125782 0.000709102 0.009759398 -0.006729312 0.000105363 -0.008588185 -0.009981670 0.001104820 0.001003839 0.006605655 -0.002251195 -0.001079963 -0.001169141 0.002509185 0.000904250 -0.001402090 0.005144474 0.000370176 -0.003653397 -0.002089631 0.009016083 -0.002161166 0.002102844 0.006023960 -0.006955653 0.004163093 0.003792427 0.001104143 -0.003135877 -0.004018775 0.014907756 -0.002831855 -0.006242048 -0.001427345 -0.002508601 -0.003855268 -0.002266007 -0.005464761 0.002098144 0.005671048 0.000752510 0.004032557 0.000912689 -0.003292627 -0.005101624 -0.005385785 0.000915719 0.005411427 -0.001434965 -0.000436545 0.007767907 -0.002173615 0.004830193 -0.002781595 -0.004348993 0.002934335 0.004338605 -0.003886115 0.004859439 -0.004396008 0.004524455 0.001974884 -0.003244948 -0.001503660 -0.000932671 0.004385277 0.007394471 -0.001172925 -0.002444357 -0.000294965 -0.006205914 0.000377487 -0.001279199 0.003758431 0.001720092 0.003191161 0.000237450 0.004855170 0.003193290 -0.000556577 -0.004465591 -0.002252209 0.000462723 0.004768315 -0.003381622 0.000196689 -0.003992649 -0.005656243 0.000689866 0.000675896 0.017789479 0.005180510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.812337436962 -754.812355934833 -0.000018497871 -754.812355872876 0.000000061957 -754.812356026386 -0.000000153510 -754.812356032098 -0.000000005712 -754.812356033601 -0.000000001504 -754.812356033666 -0.000000000065 -754.812356033647 0.000000000019 -754.812356034 8 7.507345074542e+02 -4.448684030024e+03 1.595976549491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 402653184 MDV= 24466209 LenX= 24466209 LenY= 24411012 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 42 43 44 45 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.298307 -0.109806 0.055073 -0.386645 -0.228072 -0.306590 -0.337148 -0.323806 -0.710952 0.540366 -0.758629 -0.705647 -0.675513 -0.398010 -0.467977 -0.242502 -0.218155 -0.246908 0.198960 0.207003 0.191922 0.218707 0.181920 0.231617 0.177091 0.257152 0.182923 0.205388 0.206972 0.223413 0.221577 0.194474 0.220824 0.276424 0.209500 0.204512 0.237680 0.205655 0.205369 0.226827 0.226368 0.234329 0.222062 0.223694 0.226867 0.00000 2.79026059e-01 -2.38949141e-01 3.04123771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7092 -0.6073 0.7730 1.2122 -103.3230 -114.6674 -107.3736 -2.5820 0.1908 -4.2141 5.1316 -6.2127 1.0810 -2.5820 0.1908 -4.2141 -53.3712 -60.6922 -13.2128 3.7280 -3.9559 -4.5638 -28.9541 -12.5257 -8.5678 1.3692 -6674.3859 -1483.7286 -1008.0212 372.2548 306.3737 533.1619 85.8286 306.0713 81.8905 -1451.0716 -1295.9352 -420.4632 8.0073 135.4843 145.7543 0 -754.812356 4.825E-9 1.622E-5 3.8152509,-4.6189757,0.8037248,-1.9196261,0.1418587,-3.1330838 C01 [X(C16H27N1O1)] 0.2790261 -0.2389491 0.3041238 @ -0.000055700 -0.000022009 0.000002791 -0.000012774 0.000003803 0.000039341 0.000009474 0.000053343 0.000010015 0.000032086 0.000070877 -0.000003143 0.000003564 0.000016688 0.000025733 0.000036776 0.000004155 0.000007367 0.000041626 -0.000019029 -0.000014408 0.000032514 -0.000012274 -0.000009979 0.000005371 -0.000021917 0.000043053 -0.000015739 -0.000005402 0.000009360 -0.000023745 0.000005141 -0.000005273 -0.000020507 0.000026424 -0.000013412 -0.000003543 0.000006999 -0.000012520 -0.000011226 0.000005116 0.000002552 0.000004577 0.000000689 0.000014973 0.000013280 0.000000538 -0.000005748 0.000004336 -0.000006033 0.000020129 0.000011954 -0.000001891 -0.000003912 0.000001987 -0.000015718 -0.000005160 -0.000002137 -0.000030868 -0.000002071 -0.000004444 -0.000024412 -0.000018958 0.000002210 -0.000003740 -0.000014587 -0.000002027 -0.000009808 -0.000012414 0.000001183 0.000002536 0.000000982 -0.000033815 -0.000004659 0.000008074 -0.000026992 -0.000014690 -0.000006796 -0.000006374 0.000009364 -0.000002683 -0.000000197 0.000000190 -0.000016615 -0.000016968 0.000009129 -0.000016519 0.000000666 -0.000009519 -0.000002407 0.000003831 0.000005657 -0.000009286 0.000000564 0.000004445 -0.000002734 0.000003296 -0.000012075 0.000000767 0.000013452 0.000000587 -0.000010566 0.000012258 -0.000008352 0.000008779 -0.000014424 -0.000006680 0.000006859 0.000003282 -0.000010159 -0.000012933 -0.000011940 0.000001173 -0.000000284 0.000009636 0.000016917 -0.000014584 0.000005714 -0.000003282 -0.000007822 -0.000002485 0.000004673 -0.000002559 -0.000007702 -0.000003430 0.000011315 0.000005641 0.000003522 -0.000002462 0.000003818 -0.000005095 0.000012127 0.000009644 -0.000000926 0.000005620 222.1772999999999 AuxInfo=1/0/N:12,13,11,9,7,8,18,16,17,14,15,4,6,5,3,10,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:45ONCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s1s5;s2;s2;s3;s5;s5;s7;s8;s10;s10;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000213813 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:12,13,11,9,7,8,18,16,17,14,15,4,6,5,3,10,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:45ONCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s1s5;s2;s2;s3;s5;s5;s7;s8;s10;s10;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25095.inp" -scrdir="/scratch/" chk=000213813-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213813 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000225 0.000065 0.089383 0.025800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.346641e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.1606146207 234 540 234 69 69 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 45 45 45 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 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:12,13,11,9,7,8,18,16,17,14,15,4,6,5,3,10,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:45ONCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s1s5;s2;s2;s3;s5;s5;s7;s8;s10;s10;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.996176 0.000000 1.481590 2.542960 0.000000 2.430089 1.486531 1.541312 0.000000 2.499355 4.382602 3.501580 4.489865 0.000000 1.470400 4.175350 2.498010 3.763358 1.555252 0.000000 3.160944 1.492656 3.364929 2.467227 4.343576 4.327245 0.000000 4.442964 1.487645 3.732391 2.479413 5.722957 5.590218 2.491916 0.000000 2.481780 3.891021 1.541548 2.549503 4.547714 3.194870 4.707961 4.890369 0.000000 3.820786 5.903769 4.815360 5.953539 1.530509 2.518225 5.840912 7.216460 5.616186 0.000000 3.056769 3.854758 3.495665 4.270690 1.547869 2.566746 4.134245 4.944128 4.759276 2.569549 0.000000 4.155337 2.539272 4.524478 3.829700 4.497715 4.984461 1.540253 3.138452 5.991750 5.865029 4.077102 0.000000 5.050336 2.523263 4.039225 3.146464 6.113854 5.986588 3.830628 1.540932 5.042624 7.501945 5.076654 4.318659 0.000000 4.592665 6.658909 5.287500 6.588361 2.571660 3.189091 6.857560 7.882248 5.875737 1.420783 3.126787 6.942737 7.909947 0.000000 4.713559 6.824237 5.916108 6.945786 2.562759 3.523816 6.482019 8.172548 6.706986 1.418610 3.714176 6.361829 8.625500 2.435756 0.000000 5.910091 8.063552 6.647184 7.979619 3.872517 4.464482 8.205174 9.287191 7.114352 2.465630 4.467537 8.220841 9.291917 1.412369 2.817395 0.000000 6.007216 8.202777 7.160846 8.280050 3.868768 4.712590 7.895062 9.537046 7.819054 2.466763 4.899118 7.736690 9.911114 2.819949 1.413968 2.441900 0.000000 6.521044 8.753597 7.480522 8.739752 4.386483 5.101756 8.666287 10.040689 8.002240 2.856229 5.210520 8.574914 10.213886 2.451273 2.450079 1.414694 1.413564 0.000000 2.121741 2.722317 1.110149 2.164253 3.318181 2.632199 3.760940 3.736859 2.191813 4.558143 2.910534 4.646752 3.680732 4.833280 5.808177 6.210723 7.000092 7.176516 0.000000 2.634656 2.160643 2.164875 1.115818 4.949250 4.091880 2.544726 3.099570 2.791430 6.390933 5.013691 4.070816 4.037745 7.148108 7.232117 8.502351 8.575583 9.145965 3.076790 0.000000 3.373240 2.125009 2.143199 1.106618 5.381672 4.600309 3.347514 2.476801 2.686477 6.800747 5.000003 4.639975 2.747859 7.281199 7.883864 8.667987 9.183374 9.536123 2.520451 1.782061 0.000000 2.645907 4.288061 3.869966 4.567926 1.108326 2.146596 3.875353 5.655922 5.020311 2.151834 2.164202 3.889160 6.299887 3.458045 2.608951 4.616750 4.020865 4.846573 3.902429 4.856432 5.576414 0.000000 2.136128 4.589947 2.542355 4.021960 2.196190 1.110838 5.048585 5.884250 2.916300 2.823505 2.802142 5.748685 6.010130 2.969830 4.036303 4.227273 5.038314 5.121375 2.395156 4.505253 4.645008 3.076406 0.000000 2.079776 5.009375 3.272765 4.486383 2.190351 1.106203 4.956237 6.467587 3.645207 2.686426 3.519403 5.648115 6.978983 3.423489 3.334693 4.476550 4.411784 4.896960 3.617902 4.579164 5.352087 2.507323 1.796402 0.000000 3.913575 2.164650 4.037595 2.873380 5.362624 5.203513 1.121344 2.731158 5.181420 6.845973 5.247397 2.186396 4.238229 7.895441 7.409449 9.232936 8.821805 9.650363 4.593289 2.587351 3.598591 4.828907 5.937735 5.714426 0.000000 2.369075 2.089417 2.995291 2.522326 3.650208 3.508199 1.102821 3.400084 4.266747 5.108071 3.818482 2.164964 4.600186 6.196926 5.672182 7.507720 7.081772 7.896533 3.554838 2.423170 3.584132 3.109703 4.358294 3.991062 1.791488 0.000000 4.938290 2.167028 4.166505 2.700110 6.546534 6.229974 2.932314 1.120690 5.087177 8.063971 5.919399 3.802462 2.189784 8.759711 8.986316 10.170598 10.368655 10.908419 4.386175 2.998251 2.481556 6.428924 6.537795 7.012649 2.743379 3.811817 0.000000 5.056726 2.105350 4.580856 3.400152 6.004010 6.123975 2.562276 1.104462 5.858859 7.469389 5.150676 2.663281 2.159823 8.220914 8.320169 9.598963 9.685741 10.266743 4.531762 3.920967 3.557379 5.803630 6.522576 6.995315 2.761719 3.618663 1.781617 0.000000 3.446826 4.189900 2.196238 2.849302 5.391024 4.144218 5.247158 4.893741 1.106606 6.457021 5.355868 6.531272 4.777297 6.575384 7.633762 7.808354 8.722765 8.804648 2.521944 3.232958 2.532335 5.928882 3.708395 4.687623 5.664425 5.002876 5.010887 5.942996 0.000000 2.764778 4.202139 2.186927 2.771822 5.089823 3.668093 4.784404 5.212088 1.105065 6.172139 5.498220 6.192822 5.604467 6.579289 7.108526 7.781302 8.237325 8.541200 3.108065 2.554228 2.972757 5.379025 3.626068 3.866816 5.052791 4.267393 5.215963 6.168025 1.796226 0.000000 2.728641 4.725111 2.195454 3.512978 4.354209 2.911446 5.462124 5.811349 1.104897 5.162873 4.740501 6.630273 5.876819 5.244744 6.260420 6.376711 7.239693 7.294944 2.570468 3.776030 3.729679 4.978274 2.373395 3.216577 6.038531 4.888595 6.111250 6.731883 1.786862 1.787087 0.000000 3.509847 4.363572 3.624630 4.586704 2.207230 2.864707 4.934486 5.328594 4.679175 2.850305 1.106959 5.002341 5.154651 2.874077 4.177523 4.191616 5.176628 5.187939 2.794111 5.443619 5.129691 3.099857 2.649945 3.852548 6.031091 4.667248 6.305450 5.656080 5.127715 5.571522 4.528950 0.000000 4.032947 4.474646 4.536534 5.142591 2.195882 3.527967 4.578018 5.421432 5.850605 2.830025 1.105107 4.134538 5.559391 3.415644 3.716840 4.578614 4.808976 5.173548 3.944133 5.872486 5.876306 2.510398 3.829214 4.362447 5.690269 4.369194 6.458406 5.414506 6.428316 6.565855 5.843570 1.783473 0.000000 2.706150 2.781298 2.904753 3.362945 2.192727 2.790891 3.185029 3.842265 4.343229 3.520382 1.105010 3.243402 4.067383 4.157248 4.592038 5.529815 5.866034 6.263947 2.374692 4.162403 4.084907 2.502252 3.111403 3.816335 4.296328 3.057526 4.821694 4.070539 4.867834 5.037318 4.578416 1.791784 1.795628 0.000000 4.624597 3.480544 5.247431 4.613107 4.832451 5.384295 2.180301 4.136565 6.656584 6.084043 4.682586 1.106197 5.397794 7.295652 6.339036 8.492607 7.685728 8.669529 5.488532 4.645290 5.502920 4.011728 6.279254 5.873512 2.518684 2.480457 4.655248 3.628541 7.302103 6.735435 7.247465 5.703605 4.644820 4.012501 0.000000 5.071585 2.886198 5.208141 4.314565 5.443972 5.944273 2.216198 2.928083 6.663173 6.801085 4.802428 1.105291 4.056510 7.801017 7.343133 9.085313 8.695577 9.489615 5.239186 4.619415 4.928477 4.914649 6.618645 6.675444 2.558945 3.107205 3.556663 2.111694 7.062070 6.893910 7.381047 5.630462 4.768393 3.907033 1.781196 0.000000 3.963308 2.775682 4.392260 4.030611 3.758416 4.505400 2.183330 3.508071 5.921031 5.046532 3.159665 1.103987 4.374092 6.064534 5.601060 7.319763 6.940921 7.706161 4.297933 4.479491 4.853760 3.249493 5.209335 5.254121 3.106522 2.521163 4.383563 3.114828 6.478643 6.286281 6.419178 4.105567 3.076008 2.446333 1.793511 1.788149 0.000000 6.136150 3.474613 5.110244 4.122806 7.179016 7.091845 4.642195 2.189231 6.027097 8.555434 6.083951 4.999134 1.106324 8.946219 9.666248 10.314472 10.947736 11.245594 4.765570 4.908902 3.606251 7.333337 7.106174 8.081649 4.888083 5.517444 2.509845 2.498282 5.659658 6.543112 6.889926 6.144162 6.474314 5.085791 6.046562 4.519113 5.139105 0.000000 4.875268 2.830427 3.631558 2.898393 6.175009 5.803178 4.284619 2.207447 4.355611 7.526534 5.246848 5.040923 1.105707 7.814939 8.729914 9.189558 9.982790 10.192739 3.281289 3.819765 2.198258 6.492237 5.673081 6.770265 4.679798 4.875759 2.576203 3.098449 3.908776 4.961285 5.192706 5.167445 5.899074 4.308204 6.101016 4.947185 5.067201 1.784353 0.000000 5.004794 2.773928 4.124150 3.564060 5.614489 5.709476 4.010483 2.181776 5.264374 6.908363 4.391199 4.213196 1.104218 7.242357 8.055218 8.589366 9.287971 9.530162 3.518004 4.570046 3.380921 5.876778 5.690064 6.766492 4.650625 4.703734 3.106754 2.500870 5.085941 5.969249 5.944729 4.400185 4.757904 3.472548 5.318905 3.993844 3.999688 1.796804 1.786817 0.000000 4.439904 6.315868 4.831440 6.173694 2.781563 3.145838 6.750117 7.443157 5.352210 2.184044 2.932021 6.937564 7.290010 1.096979 3.434438 2.170628 3.916819 3.439292 4.219813 6.847790 6.732893 3.836112 2.601170 3.623408 7.800333 6.190336 8.323657 7.864953 5.910335 6.184021 4.719011 2.319586 3.396854 3.873456 7.444997 7.718830 6.063649 8.306797 7.107693 6.611298 0.000000 4.646939 6.612356 5.979920 6.824697 2.756450 3.716214 6.040913 7.972300 6.865233 2.175508 3.963878 5.851623 8.608098 3.430921 1.097422 3.914813 2.177942 3.442311 6.015487 6.990133 7.838989 2.338228 4.472061 3.458636 6.886040 5.203832 8.733283 8.040179 7.846754 7.139427 6.554126 4.661088 3.917121 4.659825 5.662637 6.863343 5.200551 9.630576 8.795283 8.109805 4.343413 0.000000 6.641887 8.741404 7.209869 8.595897 4.747199 5.206559 9.021906 9.900530 7.551503 3.455053 5.157996 9.075178 9.755721 2.176764 3.913662 1.096279 3.436594 2.179326 6.684171 9.180381 9.186031 5.587662 4.767906 5.269920 10.063366 8.367311 10.791501 10.259341 8.138070 8.286557 6.742702 4.675474 5.291314 6.205549 9.422811 9.894343 8.151957 10.751959 9.583266 9.024007 2.493971 5.011083 0.000000 6.793766 8.966893 8.036215 9.085749 4.740161 5.580993 8.513104 10.312368 8.702548 3.455376 5.811769 8.280715 10.783679 3.916091 2.178242 3.437457 1.096162 2.179478 7.950571 9.299157 10.036007 4.695233 6.007920 5.171086 9.381999 7.676113 11.119707 10.401097 9.649217 9.035972 8.146350 6.185574 5.641136 6.730523 8.094441 9.247673 7.536804 11.811573 10.902310 10.179086 5.012965 2.504393 4.345571 0.000000 7.588116 9.847921 8.536455 9.819790 5.482346 6.157992 9.755092 11.128325 8.991705 3.952100 6.273420 9.636666 11.272838 3.445175 3.444759 2.183186 2.182338 1.095874 8.223426 10.218388 10.602864 5.920872 6.129631 5.895540 10.733751 8.977984 12.001160 11.347301 9.778286 9.522567 8.231412 6.200500 6.187005 7.338923 9.701572 10.543950 8.758869 12.297038 11.240229 10.567654 4.343428 4.348972 2.513973 2.514995 0.000000 C16H27NO 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 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:12,13,11,9,7,8,18,16,17,14,15,4,6,5,3,10,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:45ONCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s1s5;s2;s2;s3;s5;s5;s7;s8;s10;s10;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7422069 0.1761688 0.1635045 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65439 LenC2= 11733 LenP2D= 36864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.82D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -754.433491006874 -754.563809943498 -0.130318936624 -754.803970671618 -0.240160728120 -754.805000835178 -0.001030163560 -754.812120573303 -0.007119738125 -754.812220959804 -0.000100386501 -754.812229952107 -0.000008992302 -754.812303692089 -0.000073739982 -754.812303434637 0.000000257452 -754.812304064698 -0.000000630062 -754.812304185102 -0.000000120404 -754.812304190528 -0.000000005425 -754.812304190794 -0.000000000266 -754.812304190846 -0.000000000052 -754.812304190864 -0.000000000018 -754.812304191 15 7.507347462934e+02 -4.448684307633e+03 1.595976642528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676192. IVT= 186112 IEndB= 186112 NGot= 402653184 MDV= 24465813 LenX= 24465813 LenY= 24410616 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= 27495 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503120. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.82D+02 7.79D+00. AX will form 135 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 5.88D+01 2.24D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.97D-01 4.99D-02. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.76D-05 7.23D-04. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 58 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 7.82D-09 8.67D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 3.64D-13 4.80D-08. 1 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.73D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 602 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.260 -3.978 164.956 -2.720 17.974 152.662 354.706 -5.800 269.789 -0.732 56.619 274.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3635.100S 2017-11-26T02:57:23.000+01:00 -18.74876 -13.97755 -9.94136 -9.93396 -9.91202 -9.91113 -9.90874 -9.90273 -9.90246 -9.90168 -9.90156 -9.90070 -9.89977 -9.89956 -9.88353 -9.87864 -9.87334 -9.87102 -0.91709 -0.82321 -0.77422 -0.72171 -0.69585 -0.67690 -0.66934 -0.65071 -0.64692 -0.60878 -0.59337 -0.55263 -0.55097 -0.54002 -0.51845 -0.50033 -0.49689 -0.45597 -0.44104 -0.42612 -0.41375 -0.40761 -0.40135 -0.39678 -0.38515 -0.37793 -0.37719 -0.37163 -0.36562 -0.35441 -0.35350 -0.34393 -0.33417 -0.32918 -0.32379 -0.31664 -0.31514 -0.31153 -0.30473 -0.30102 -0.29882 -0.29717 -0.28656 -0.28385 -0.28125 -0.27487 -0.24746 -0.22158 -0.21703 -0.19107 -0.15221 -0.03431 -0.03237 0.06614 0.07651 0.08374 0.09035 0.09509 0.09948 0.10141 0.11010 0.11415 0.11871 0.12099 0.12662 0.13419 0.13502 0.13751 0.14066 0.14177 0.14580 0.15129 0.15526 0.16072 0.16711 0.17058 0.17437 0.17585 0.18351 0.18544 0.18852 0.19168 0.19275 0.20185 0.20425 0.20766 0.21160 0.22162 0.22543 0.23224 0.23417 0.24076 0.24422 0.25342 0.25924 0.26354 0.27627 0.27808 0.28403 0.28838 0.29573 0.30261 0.30889 0.31380 0.31667 0.32206 0.33023 0.33686 0.34180 0.35208 0.35929 0.35975 0.37074 0.37534 0.37993 0.38716 0.39143 0.39888 0.40454 0.40859 0.41463 0.42284 0.42639 0.43123 0.44065 0.44447 0.44930 0.45850 0.46410 0.47954 0.48483 0.49110 0.49568 0.50153 0.52807 0.52848 0.53045 0.54875 0.56193 0.59330 0.60391 0.62087 0.63197 0.66042 0.67990 0.70003 0.71256 0.73925 0.78786 0.80637 0.83173 0.84233 0.86878 0.90004 0.90153 0.91297 0.92713 0.93036 0.93143 0.95094 0.95876 0.96888 0.98808 0.99863 1.01396 1.02837 1.03100 1.04961 1.05638 1.06126 1.08193 1.08430 1.09504 1.09924 1.11230 1.11921 1.13018 1.14113 1.15156 1.17213 1.17884 1.18571 1.21211 1.21468 1.22557 1.24176 1.25477 1.27656 1.31201 1.32284 1.34561 1.36529 1.38001 1.41977 1.47098 1.52806 1.55344 1.75878 22.32272 22.49094 22.52428 22.53604 22.56108 22.57500 22.58447 22.63135 22.63961 22.64984 22.65229 22.65859 22.67473 22.68676 22.71431 22.78344 31.55808 41.55940 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 42 43 44 45 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.298309 -0.109702 0.054993 -0.386845 -0.227961 -0.306590 -0.337147 -0.323679 -0.711008 0.540531 -0.758610 -0.705743 -0.675633 -0.398219 -0.467921 -0.242435 -0.218242 -0.246895 0.198965 0.207036 0.191982 0.218697 0.181895 0.231633 0.177106 0.257174 0.182910 0.205363 0.206998 0.223443 0.221582 0.194433 0.220806 0.276404 0.209518 0.204535 0.237706 0.205669 0.205396 0.226845 0.226407 0.234283 0.222038 0.223731 0.226858 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 O N C C C C C C C C C C C C C C C C -0.298309 -0.109702 0.253958 0.012173 -0.009264 0.106938 0.097134 0.064594 -0.058985 0.540531 -0.066966 -0.053983 -0.037722 -0.171811 -0.233638 -0.020398 0.005490 -0.020038 0.00000 -2.81775276e-01 3.39633911e-01 1.80820249e-01 2.36259754e+02 -3.97821496e+00 1.64956255e+02 -2.72046620e+00 1.79744115e+01 1.52661890e+02 -15.8488 -7.4738 -0.0009 -0.0008 -0.0005 3.2076 16.6109 22.6916 32.0019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6821 21.2591 31.6447 42.7597 56.7828 72.9598 81.8345 83.5604 92.6423 156.2447 198.7201 206.2575 213.1445 213.9446 230.9595 251.6517 270.3043 280.7165 293.6613 301.6920 319.4901 346.9032 351.3156 404.6082 430.1919 446.9571 477.2793 500.7359 519.9102 537.6108 598.2775 616.7213 706.7997 742.7053 754.6309 765.4305 790.5728 797.4529 804.3009 852.3657 873.6115 877.6359 899.6032 911.1349 920.6053 936.3267 974.2057 989.5900 992.4180 993.0131 1003.7901 1015.5547 1032.8596 1045.6223 1068.4089 1075.0448 1075.8215 1085.8263 1094.7117 1110.8087 1114.0216 1135.3571 1147.2927 1171.1804 1181.0773 1188.8739 1203.3856 1206.4035 1245.1507 1271.1538 1275.5171 1282.3561 1289.7420 1300.9587 1324.0767 1331.1105 1343.6526 1359.5440 1365.3303 1370.6389 1378.8857 1382.1646 1383.2541 1385.4936 1388.8579 1395.8505 1439.6005 1448.2820 1457.3035 1464.5428 1465.6888 1470.0218 1472.8153 1474.6846 1476.1100 1476.5444 1484.2670 1484.4913 1490.5739 1502.8394 1590.8460 1611.8371 2839.0454 2850.2301 2904.4354 2954.6551 2968.1200 2974.9319 2978.3780 2978.9549 2981.4495 2992.8063 3029.4359 3040.0524 3040.1403 3055.6757 3063.6193 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