Gaussian 09 GINC-KIMIK2110 CBGUSER 000146556 EM64L-G09RevD.01 5-Aug-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 274.21209999999985 0 1 AuxInfo=1/0/N:15,14,22,20,16,18,21,13,9,8,19,11,7,12,5,10,6,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ONN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s8;s9s10;s2s7;s7;s8;s9;s12;s3s4s10;s11;s1s13;s16s19;s3s18;s1;s2;s13;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1710.inp" -scrdir="/scratch/" chk=000146556.chk nprocshared=8 mem=21GB #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 000146556 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 16 14 14 14 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 15 16 16 18 18 19 20 21 22 22 22 19 22 6 12 23 17 21 17 35 36 6 7 8 9 12 13 10 14 11 15 11 17 18 16 19 24 25 26 27 28 29 30 20 31 21 32 20 33 34 37 38 39 1.3627 1.426 1.3752 1.3747 1.01 1.352 1.3489 1.4128 1.0119 1.0127 1.3929 1.4312 1.4106 1.4004 1.3948 1.4107 1.4085 1.4992 1.4056 1.4972 1.4089 1.3961 1.3994 1.3995 1.3994 1.0797 1.0933 1.0736 1.092 1.0933 1.0953 1.0954 1.3974 1.085 1.3864 1.0849 1.3929 1.0853 1.0851 1.095 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 6 6 12 17 17 17 35 6 6 7 2 2 5 5 5 12 5 5 10 6 6 11 8 8 11 9 9 10 2 2 7 7 7 19 8 8 8 25 25 26 9 9 9 28 28 29 12 12 20 3 3 4 11 11 21 1 1 13 16 16 19 3 3 18 1 1 1 37 37 38 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 12 23 23 21 35 36 36 7 8 8 5 9 9 12 13 13 10 14 14 11 15 15 11 17 17 10 18 18 7 16 16 19 24 24 25 26 27 26 27 27 28 29 30 29 30 30 20 31 31 4 10 10 21 32 32 13 20 20 19 33 33 18 34 34 37 38 39 38 39 39 117.0184 110.8352 125.2273 123.9375 116.3263 117.5183 116.8113 116.9461 107.4128 118.5577 134.0295 107.2198 129.9216 122.8586 107.352 134.0863 118.5617 119.7344 117.6778 122.5878 118.2931 120.1525 121.5544 120.4994 122.0554 117.4453 120.0568 121.1094 118.8338 107.1802 130.0557 122.7641 119.3505 125.6361 114.9819 111.4664 115.1219 111.4552 105.7432 113.2415 99.2103 113.0807 110.4005 110.3975 106.7364 106.732 109.3306 117.6153 121.3748 121.0098 113.7859 124.6051 121.609 118.6543 122.9789 118.3668 119.5805 119.6885 120.731 120.9774 115.3935 123.6291 124.1352 115.1628 120.7021 107.1271 111.6188 111.6113 106.8761 106.866 112.3643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 19 19 19 12 12 23 23 6 6 23 23 21 21 17 17 35 35 36 36 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 13 13 5 5 12 12 5 5 14 14 5 5 5 10 10 10 6 6 15 15 6 6 6 11 11 11 8 8 17 17 8 8 11 11 9 9 10 10 2 2 7 7 7 7 24 24 12 12 31 31 11 11 32 32 1 1 13 13 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 22 22 22 6 6 6 6 12 12 12 12 17 17 21 21 17 17 17 17 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 11 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 13 20 37 38 39 5 9 5 9 7 16 7 16 4 10 18 34 3 10 3 10 2 9 2 9 12 13 12 13 10 14 10 14 11 15 11 15 2 16 2 16 19 24 19 24 11 17 11 17 25 26 27 25 26 27 10 18 10 18 28 29 30 28 29 30 9 18 9 18 3 4 3 4 21 32 21 32 20 31 20 31 1 20 1 20 19 33 19 33 3 34 3 34 16 33 16 33 -179.9934 -0.0024 -179.9902 63.3376 -63.3343 0.023 -179.9832 -179.9854 0.0084 -0.0013 179.9857 -179.993 -0.006 -179.9947 -0.0063 0.0043 -179.998 112.5823 -67.4065 -100.7187 79.2925 -0.0349 179.9708 179.9605 -0.0338 0.0344 -179.9548 -179.9599 0.0509 0.0186 -179.9697 -179.9876 0.0242 -179.9685 0.0441 0.0244 -179.963 -0.0204 179.9914 179.9707 -0.0174 179.9915 2.1397 0.0032 -177.8486 0.0048 -179.9895 179.9925 -0.0018 -108.2953 12.1289 124.1053 71.7167 -167.859 -55.8826 0.0002 179.9862 179.9874 -0.0265 0.009 119.5111 -119.4855 -179.9781 -60.4759 60.5275 -0.0143 179.9994 179.9802 -0.0061 -179.9982 -0.0106 0.0074 179.995 -179.9818 0.0146 0.0044 -179.9992 -179.9728 0.0134 0.0124 179.9986 -179.9937 0.0154 -1.9197 178.0894 0.0068 179.9918 -179.9794 0.0056 -0.0035 179.9989 179.9999 0.0023 179.9884 0.0047 -0.0207 179.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12044 LenP2D= 38711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.89D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00764 0.00982 0.01347 0.01441 0.01517 0.01605 0.01883 0.01940 0.01974 0.02012 0.02020 0.02025 0.02044 0.02049 0.02054 0.02083 0.02097 0.02104 0.02108 0.02140 0.02144 0.02158 0.02164 0.02179 0.02185 0.02191 0.02322 0.02814 0.03640 0.06662 0.07043 0.07157 0.07391 0.09928 0.10687 0.14309 0.15511 0.15830 0.15964 0.15995 0.15998 0.16000 0.16000 0.16000 0.16003 0.16006 0.16012 0.16029 0.16083 0.16103 0.16178 0.16493 0.22333 0.22543 0.23566 0.23714 0.23955 0.24355 0.24762 0.24769 0.24849 0.24907 0.24938 0.25007 0.25510 0.26642 0.29881 0.32523 0.32676 0.33965 0.34191 0.34204 0.34211 0.34254 0.34299 0.34350 0.34444 0.34868 0.35391 0.35396 0.35414 0.35531 0.36031 0.37214 0.38591 0.38862 0.40266 0.41113 0.42086 0.42451 0.43079 0.43560 0.43823 0.44410 0.44786 0.45194 0.45201 0.45653 0.45801 0.45951 0.45972 0.46174 0.47164 0.47528 0.49289 0.51619 0.52549 0.53950 0.54475 0.83860 RFO step: Lambda=-1.96345459D-07. 1 2 0.00050602 0.00000021 0.00000074 0.00000072 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 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 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 2.66797 2.76186 2.65156 2.65756 1.92012 2.56602 2.59536 2.62711 1.91558 1.92669 2.74095 2.77806 2.66600 2.64366 2.72291 2.67034 2.72735 2.87846 2.71293 2.86751 2.76657 2.76970 2.71818 2.65363 2.67508 2.06305 2.09890 2.08225 2.08071 2.08575 2.09096 2.09115 2.67355 2.06984 2.63003 2.06410 2.68533 2.06670 2.07068 2.07908 2.09436 2.09441 2.04908 1.91767 2.18495 2.18054 2.06383 2.14071 2.00921 2.08824 1.86103 2.10217 2.31988 1.88902 2.24191 2.15119 1.86251 2.35095 2.06908 2.05691 2.06462 2.15782 2.03708 2.13039 2.11571 2.09619 2.17099 2.01585 2.11470 2.10239 2.06551 1.89447 2.25639 2.13223 2.08402 2.14576 2.05326 1.97133 1.91085 1.95240 1.85985 1.89478 1.86966 1.96179 1.94738 1.94471 1.86934 1.86685 1.86861 2.06885 2.11919 2.09514 1.97730 2.16050 2.14476 2.08982 2.10394 2.08930 2.00113 2.16525 2.11680 2.09514 2.07840 2.10962 2.15483 2.01164 2.11613 1.83578 1.94624 1.94654 1.91191 1.91217 1.90976 3.13782 -0.00063 -3.14053 1.07172 -1.06914 0.01097 3.10366 -3.13718 -0.04450 -0.00494 3.12167 -3.13998 -0.01338 -3.01671 0.08784 0.06279 -3.11506 2.84888 -0.25605 0.02695 -3.07798 -0.01249 -3.10829 3.11535 0.01956 0.00941 -3.09128 -3.11600 0.06650 0.08558 -2.96543 -3.07400 0.15817 3.12729 -0.01640 -0.06985 3.06964 -0.00297 -3.13086 3.10552 -0.02237 3.11852 -0.00402 0.02153 -3.10101 -0.13699 2.98454 2.90879 -0.25286 -1.52454 0.54480 2.61454 1.71326 -2.50059 -0.43085 0.01539 3.11940 -3.12412 -0.02011 0.00750 2.10783 -2.08773 -3.13628 -1.03595 1.05167 0.08860 -3.01618 -3.03465 0.14376 2.97229 -0.20982 -0.18853 2.91254 -3.11883 0.00510 -0.01378 3.11015 -3.11834 0.01907 0.00647 -3.13931 3.13880 -0.00584 -0.02084 3.11771 0.00988 -3.14020 -3.12758 0.00553 -0.09854 3.08140 3.06057 -0.04268 3.12788 -0.00507 -0.01037 3.13987 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00014 0.00003 0.00011 0.00000 0.00002 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00006 -0.00004 -0.00003 -0.00001 0.00002 0.00008 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00009 -0.00005 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00010 0.00002 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 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0.00009 0.00019 0.00010 -0.00026 0.00003 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00009 0.00007 0.00007 0.00002 -0.00006 0.00005 0.00001 -0.00006 -0.00001 0.00002 0.00000 -0.00004 -0.00004 0.00008 -0.00013 0.00004 0.00010 0.00002 0.00000 0.00000 -0.00006 -0.00005 0.00009 0.00014 0.00016 -0.00005 0.00000 -0.00010 0.00021 0.00017 0.00022 0.00018 0.00005 0.00008 0.00004 0.00007 -0.00020 0.00055 -0.00012 0.00007 -0.00139 -0.00214 0.00048 -0.00027 -0.00037 -0.00034 -0.00029 -0.00026 0.00039 -0.00007 0.00030 -0.00017 0.00039 0.00031 0.00049 0.00041 0.00008 -0.00002 0.00004 -0.00006 -0.00028 -0.00030 0.00010 0.00007 0.00048 0.00054 -0.00003 0.00002 -0.00032 -0.00032 -0.00023 -0.00022 0.00098 0.00113 0.00086 0.00089 0.00104 0.00077 0.00003 -0.00020 0.00012 -0.00011 0.00093 0.00090 0.00090 0.00083 0.00080 0.00080 0.00012 0.00034 0.00011 0.00034 -0.00066 0.00017 -0.00066 0.00017 0.00026 0.00015 0.00003 -0.00007 -0.00008 -0.00006 -0.00005 -0.00003 -0.00001 -0.00003 -0.00007 -0.00008 -0.00002 0.00000 -0.00003 -0.00002 -0.00016 -0.00036 -0.00006 -0.00026 0.00004 0.00002 0.00006 0.00004 0.00003 0.00007 0.00000 0.00000 -0.00001 -0.00027 0.00012 0.00036 0.00006 0.00010 -0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00014 -0.00011 -0.00002 -0.00004 0.00009 0.00005 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00010 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00003 -0.00003 -0.00012 -0.00002 0.00003 -0.00001 0.00006 -0.00009 -0.00047 -0.00017 -0.00002 -0.00007 0.00009 0.00003 -0.00007 0.00004 0.00000 0.00015 -0.00015 0.00001 0.00011 -0.00012 0.00000 -0.00001 0.00001 -0.00001 0.00011 -0.00009 0.00001 -0.00003 0.00001 0.00001 -0.00010 0.00009 0.00009 0.00018 -0.00027 -0.00008 0.00015 0.00002 0.00012 0.00003 -0.00025 0.00004 -0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00003 -0.00011 0.00009 -0.00011 0.00004 0.00010 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00010 -0.00001 0.00011 -0.00010 -0.00001 0.00011 0.00000 -0.00003 -0.00003 -0.00004 -0.00004 0.00013 0.00012 0.00017 -0.00006 0.00000 -0.00012 0.00027 0.00038 0.00021 0.00032 0.00003 0.00005 0.00009 0.00010 -0.00032 0.00044 -0.00011 -0.00030 -0.00147 -0.00223 0.00106 0.00031 -0.00045 -0.00055 -0.00016 -0.00026 0.00047 0.00011 0.00013 -0.00023 0.00028 0.00026 0.00066 0.00064 0.00002 0.00002 0.00014 0.00014 -0.00031 -0.00032 -0.00002 -0.00003 0.00043 0.00055 0.00004 0.00016 -0.00021 0.00006 -0.00018 0.00009 -0.00077 -0.00057 -0.00077 -0.00080 -0.00060 -0.00080 -0.00007 -0.00023 -0.00007 -0.00023 0.00089 0.00085 0.00087 0.00088 0.00084 0.00087 0.00011 0.00026 -0.00014 0.00002 -0.00065 0.00019 -0.00039 0.00044 0.00043 0.00030 0.00027 0.00015 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00009 -0.00014 0.00001 -0.00002 -0.00001 -0.00003 -0.00024 -0.00004 -0.00012 0.00008 -0.00004 -0.00001 0.00001 0.00004 2.66801 2.76193 2.65156 2.65756 1.92010 2.56575 2.59548 2.62747 1.91564 1.92678 2.74091 2.77810 2.66602 2.64367 2.72289 2.67030 2.72735 2.87832 2.71282 2.86749 2.76654 2.76979 2.71823 2.65364 2.67508 2.06308 2.09889 2.08226 2.08068 2.08575 2.09095 2.09116 2.67354 2.06984 2.62993 2.06411 2.68531 2.06670 2.07066 2.07910 2.09433 2.09438 2.04896 1.91765 2.18499 2.18053 2.06388 2.14062 2.00874 2.08807 1.86100 2.10210 2.31998 1.88905 2.24185 2.15123 1.86251 2.35110 2.06894 2.05692 2.06472 2.15770 2.03708 2.13038 2.11572 2.09618 2.17109 2.01576 2.11471 2.10236 2.06552 1.89448 2.25629 2.13232 2.08410 2.14593 2.05300 1.97125 1.91100 1.95243 1.85996 1.89482 1.86941 1.96183 1.94736 1.94474 1.86931 1.86682 1.86862 2.06888 2.11908 2.09522 1.97719 2.16053 2.14486 2.08985 2.10393 2.08927 2.00111 2.16523 2.11684 2.09504 2.07838 2.10973 2.15473 2.01163 2.11624 1.83578 1.94621 1.94650 1.91187 1.91213 1.90989 3.13795 -0.00046 -3.14059 1.07173 -1.06926 0.01124 3.10404 -3.13697 -0.04418 -0.00490 3.12172 -3.13990 -0.01328 -3.01703 0.08828 0.06267 -3.11536 2.84740 -0.25828 0.02801 -3.07768 -0.01295 -3.10884 3.11519 0.01930 0.00987 -3.09117 -3.11588 0.06627 0.08586 -2.96517 -3.07334 0.15881 3.12732 -0.01638 -0.06971 3.06978 -0.00329 -3.13119 3.10550 -0.02240 3.11895 -0.00347 0.02157 -3.10085 -0.13720 2.98459 2.90861 -0.25278 -1.52531 0.54423 2.61377 1.71246 -2.50119 -0.43165 0.01532 3.11917 -3.12419 -0.02034 0.00839 2.10868 -2.08686 -3.13540 -1.03511 1.05254 0.08871 -3.01592 -3.03479 0.14378 2.97164 -0.20964 -0.18892 2.91298 -3.11840 0.00541 -0.01351 3.11030 -3.11834 0.01907 0.00648 -3.13929 3.13881 -0.00587 -0.02093 3.11757 0.00989 -3.14022 -3.12758 0.00549 -0.09878 3.08137 3.06044 -0.04259 3.12784 -0.00508 -0.01036 3.13990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000023 0.002148 0.000506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.719730e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 15 16 16 18 18 19 20 21 22 22 22 19 22 6 12 23 17 21 17 35 36 6 7 8 9 12 13 10 14 11 15 11 17 18 16 19 24 25 26 27 28 29 30 20 31 21 32 20 33 34 37 38 39 1.4118 1.4615 1.4031 1.4063 1.0161 1.3579 1.3734 1.3902 1.0137 1.0196 1.4504 1.4701 1.4108 1.399 1.4409 1.4131 1.4433 1.5232 1.4356 1.5174 1.464 1.4657 1.4384 1.4042 1.4156 1.0917 1.1107 1.1019 1.1011 1.1037 1.1065 1.1066 1.4148 1.0953 1.3918 1.0923 1.421 1.0937 1.0958 1.1002 1.1083 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 19 6 6 12 17 17 17 35 6 6 7 2 2 5 5 5 12 5 5 10 6 6 11 8 8 11 9 9 10 2 2 7 7 7 19 8 8 8 25 25 26 9 9 9 28 28 29 12 12 20 3 3 4 11 11 21 1 1 13 16 16 19 3 3 18 1 1 1 37 37 38 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 12 23 23 21 35 36 36 7 8 8 5 9 9 12 13 13 10 14 14 11 15 15 11 17 17 10 18 18 7 16 16 19 24 24 25 26 27 26 27 27 28 29 30 29 30 30 20 31 31 4 10 10 21 32 32 13 20 20 19 33 33 18 34 34 37 38 39 38 39 39 117.4038 109.8744 125.1887 124.9358 118.2485 122.6536 115.1194 119.6472 106.6289 120.4455 132.9195 108.2329 128.4522 123.254 106.7138 134.6995 118.5496 117.8522 118.2939 123.634 116.7163 122.0624 121.2213 120.1028 124.3884 115.4997 121.1634 120.4579 118.3448 108.5451 129.2818 122.1675 119.4053 122.9428 117.6433 112.9488 109.4836 111.8644 106.5613 108.5631 107.1238 112.4025 111.5767 111.4236 107.1055 106.9624 107.0632 118.5366 121.4205 120.0425 113.291 123.7875 122.8857 119.7376 120.5466 119.708 114.6566 124.0595 121.2837 120.0426 119.0833 120.8723 123.4629 115.2586 121.2454 105.1824 111.5116 111.5283 109.5442 109.5593 109.4209 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 19 19 19 12 12 23 23 6 6 23 23 21 21 17 17 35 35 36 36 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 13 13 5 5 12 12 5 5 14 14 5 5 5 10 10 10 6 6 15 15 6 6 6 11 11 11 8 8 17 17 8 8 11 11 9 9 10 10 2 2 7 7 7 7 24 24 12 12 31 31 11 11 32 32 1 1 13 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 22 22 22 6 6 6 6 12 12 12 12 17 17 21 21 17 17 17 17 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 11 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 13 20 37 38 39 5 9 5 9 7 16 7 16 4 10 18 34 3 10 3 10 2 9 2 9 12 13 12 13 10 14 10 14 11 15 11 15 2 16 2 16 19 24 19 24 11 17 11 17 25 26 27 25 26 27 10 18 10 18 28 29 30 28 29 30 9 18 9 18 3 4 3 4 21 32 21 32 20 31 20 31 1 20 1 20 19 33 19 33 3 34 3 34 16 33 16 179.7839 -0.0359 -179.9394 61.4052 -61.2571 0.6288 177.8267 -179.7474 -2.5495 -0.2828 178.8586 -179.9078 -0.7664 -172.8447 5.0326 3.5974 -178.4798 163.2287 -14.6705 1.5439 -176.3553 -0.7158 -178.0918 178.4965 1.1205 0.5389 -177.1174 -178.5338 3.8099 4.9035 -169.9069 -176.1272 9.0625 179.1807 -0.9395 -4.0022 175.8775 -0.1704 -179.3853 177.9333 -1.2816 178.6781 -0.2304 1.2337 -177.6748 -7.8491 171.0013 166.6615 -14.4881 -87.3497 31.2147 149.8022 98.1623 -143.2733 -24.6858 0.882 178.7285 -178.9988 -1.1523 0.4299 120.77 -119.618 -179.6956 -59.3556 60.2564 5.0765 -172.8143 -173.8725 8.2367 170.2998 -12.022 -10.8021 166.8761 -178.6957 0.2924 -0.7895 178.1986 -178.6675 1.0924 0.3708 -179.8693 179.8401 -0.3346 -1.1939 178.6314 0.5664 -179.9201 -179.1969 0.3166 -5.6458 176.5515 175.3575 -2.4452 179.2142 -0.2905 -0.5941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 AuxInfo=1/0/N:15,14,22,20,16,18,21,13,9,8,19,11,7,12,5,10,6,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ONN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s8;s9s10;s2s7;s7;s8;s9;s12;s3s4s10;s11;s1s13;s16s19;s3s18;s1;s2;s13;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.480594 0.000000 9.401318 6.411058 0.000000 7.900182 6.363323 2.316197 0.000000 4.992502 2.228293 4.871297 4.294027 0.000000 5.927684 1.375154 5.036879 5.082608 1.392894 0.000000 3.669896 2.228900 6.258724 5.408157 1.431223 2.276335 0.000000 5.731920 3.554883 3.714384 2.884128 1.410556 2.410041 2.616169 0.000000 7.291791 2.514737 4.222152 4.888195 2.453160 1.400411 3.622618 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3.467544 1.091721 2.763397 6.898784 3.954589 5.703416 7.104604 2.151697 3.440054 7.616051 3.989692 5.483608 0.000000 5.112952 5.296105 4.913849 3.067065 3.059787 4.425599 3.473402 2.207514 5.070726 3.229980 4.568632 4.872736 3.362886 1.110689 6.582678 5.878997 3.567272 5.707135 4.691198 5.798133 5.802162 6.565001 6.293158 2.645065 0.000000 4.504421 4.733827 5.407596 3.987294 2.639270 4.026267 2.815496 2.157300 4.834952 3.429394 4.578200 4.196955 2.686217 1.101881 6.295829 5.144324 4.116909 5.812224 3.991515 5.052777 6.094235 5.939322 5.732306 2.113071 1.773546 0.000000 6.194873 5.671270 4.054437 2.429711 3.398803 4.599445 4.168252 2.186711 4.939617 2.779240 4.172502 5.491260 4.322790 1.101064 6.416812 6.628906 2.835265 5.100375 5.690387 6.706858 4.997359 7.646583 6.625683 3.717902 1.795722 1.772268 0.000000 8.251321 2.666512 6.267898 7.184987 4.133957 2.685792 4.798685 4.971784 2.190293 4.715759 3.499764 4.067685 6.196205 6.437329 1.103731 5.019176 5.961647 4.043614 6.851818 6.364711 5.434447 9.154958 2.153861 6.953844 7.039917 6.636746 7.022602 0.000000 9.199596 3.846459 5.254703 6.515742 4.573060 3.290170 5.590543 4.992680 2.182153 4.288541 2.898101 5.202070 6.983054 6.514188 1.106491 6.326386 5.231265 2.941450 7.852871 7.581129 4.267824 10.239130 3.620575 7.559570 7.029307 6.990339 6.962236 1.777912 0.000000 9.161628 3.842274 5.281156 6.623739 4.532161 3.282094 5.547217 4.934858 2.180314 4.280949 2.901694 5.175711 6.940996 6.379354 1.106588 6.305444 5.276752 2.936298 7.816107 7.552082 4.256177 10.206032 3.641497 7.519011 7.132493 6.690090 6.697661 1.776349 1.779724 0.000000 4.674918 2.869826 9.255612 8.918608 4.517396 4.200690 3.487425 5.915800 5.390997 6.837220 6.609640 2.185238 3.959746 6.631236 5.714452 1.095315 8.275677 7.876465 3.449338 2.180126 9.056538 4.952959 2.825870 5.049614 6.914010 6.180264 7.614785 4.953710 6.409066 6.400319 0.000000 9.970720 5.210595 3.408463 5.247090 4.945261 4.122238 6.306067 4.711590 2.737403 3.492363 2.204327 6.399364 7.603626 6.064880 2.583007 7.719420 3.875158 1.092273 8.742755 8.801423 2.153316 11.198071 5.330582 7.899885 6.700046 6.718605 6.131589 3.671114 2.388055 2.372401 8.043125 0.000000 2.782501 4.690490 10.301447 9.419548 5.374570 5.704447 3.940991 6.566616 7.074722 7.812118 8.023291 3.412230 3.464029 6.734333 7.763724 2.168385 9.119958 9.420368 2.193227 1.093651 10.408575 2.568924 5.036544 4.337505 6.797448 6.048767 7.738362 7.179671 8.477935 8.452017 2.494764 9.811501 0.000000 11.070408 7.159896 2.090749 4.384490 6.162664 5.853390 7.631445 5.353856 4.661920 3.918240 3.452773 8.119554 8.713284 6.290851 4.996364 9.513515 3.309280 2.172493 10.026133 10.388659 1.095758 12.430461 7.503923 8.705464 6.839658 7.139633 5.963271 6.099766 4.797931 4.762387 10.026029 2.501786 11.459692 0.000000 7.323671 6.370987 3.231612 1.013682 4.161916 5.157322 5.141584 2.830128 5.210609 2.771262 4.163352 6.386447 5.418918 2.387333 6.631313 7.598443 2.116825 4.811871 6.800353 7.773559 4.414550 8.775106 7.266690 4.831532 2.220119 3.444093 2.065218 7.378377 6.858578 7.041432 8.541214 5.892723 8.820210 5.303150 0.000000 9.035871 7.497145 2.382250 1.019558 5.433949 6.157215 6.613907 4.058120 5.827198 3.390138 4.508243 7.750553 7.053144 3.893828 7.065693 9.048124 2.043419 4.624213 8.456708 9.358490 3.748393 10.492631 8.296969 6.520384 3.949495 4.915301 3.261405 7.979645 7.161283 7.294128 9.926740 5.673282 10.427364 4.360433 1.757702 0.000000 2.046629 7.487051 11.490287 9.950806 7.082693 8.023843 5.718593 7.752331 9.399804 9.186209 9.918351 6.082460 4.426368 7.169335 10.469367 5.366868 10.155096 11.350567 3.334300 3.957221 12.005616 1.100202 8.141390 4.454164 6.905183 6.356406 8.004326 10.149895 11.170929 11.136010 6.050682 12.013511 3.662383 13.098345 9.120980 10.848694 0.000000 2.133598 6.534274 11.280897 10.039178 6.571370 7.281036 5.130895 7.471486 8.668727 8.864886 9.381364 5.155557 4.094561 7.155577 9.572250 4.222117 10.005468 10.807710 2.781364 2.869309 11.612993 1.108290 7.058975 4.499217 7.138807 6.268652 8.027273 9.127251 10.357209 10.170101 4.747661 11.351543 2.362103 12.689224 9.329778 11.002167 1.804044 0.000000 2.133821 6.515571 11.242483 9.928572 6.562674 7.260799 5.129438 7.471110 8.652117 8.838127 9.359253 5.146725 4.092025 7.227218 9.564723 4.213351 9.949667 10.793007 2.780575 2.867938 11.598207 1.108314 7.035689 4.488019 6.977157 6.536926 8.204960 9.123028 10.195107 10.321671 4.734509 11.344313 2.364372 12.686563 9.146074 10.875718 1.804231 1.809287 0.000000 0.6082807 0.1602130 0.1275486 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= 244 244 244 244 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11946 LenP2D= 38246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.24D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -933.983555254663 -934.110806917038 -0.127251662375 -934.290374114677 -0.179567197639 -934.294719872910 -0.004345758234 -934.324567138808 -0.029847265897 -934.327209130516 -0.002641991708 -934.327429799752 -0.000220669237 -934.327453546443 -0.000023746690 -934.327457518692 -0.000003972249 -934.327342552545 0.000114966146 -934.327342771833 -0.000000219288 -934.327342850817 -0.000000078984 -934.327343148850 -0.000000298032 -934.327343170410 -0.000000021560 -934.327343171576 -0.000000001166 -934.327343171761 -0.000000000185 -934.327343171783 -0.000000000022 -934.327343171773 0.000000000010 -934.327343172 18 9.316009239057e+02 -5.592608815744e+03 2.018062311008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916597. IVT= 215732 IEndB= 215732 NGot= 2818572288 MDV= 2293946252 LenX= 2293946252 LenY= 2293881295 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24499730e+00 1.61011571e+00 -5.20016635e-02 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 8 7 7 7 6 6 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 -0.000575240 -0.037162148 0.000249913 0.004236008 0.039588145 -0.000020227 -0.005788216 -0.015271942 -0.001329095 0.012936531 -0.011960553 0.001672286 0.024053727 -0.044115873 0.000200727 0.026655756 0.025377874 0.000214564 -0.018624631 -0.041605452 -0.000104737 -0.036818628 -0.005200899 -0.001437191 -0.020771939 0.016544765 -0.000147351 -0.013554196 -0.004179339 0.002039143 -0.010145668 0.026099427 0.000157418 -0.018611387 0.015225925 -0.000485930 -0.003530750 -0.004645216 0.002085296 -0.007714353 -0.007417149 -0.009522604 0.000548234 0.002125959 0.000013463 0.008567404 0.002756266 0.000078905 0.036053778 -0.031451507 0.001212315 0.023818992 0.002556870 0.000098110 0.006660975 0.013912659 -0.000440872 -0.004753225 0.030717905 -0.000411204 0.012544160 0.020158006 -0.001091843 -0.016941421 -0.010692106 0.000159687 0.000990214 0.005983809 -0.000020551 0.004868049 -0.006253899 -0.000508301 0.003112584 -0.008057081 0.001930288 -0.019840375 0.010281430 0.003273907 0.008147095 -0.006360717 0.002939175 -0.005469491 0.003711109 0.000001461 0.006150935 0.004260319 0.003550463 0.006131552 0.004252630 -0.003509541 -0.002434628 0.006279536 0.000046304 -0.000901407 0.005822541 0.000187519 -0.005610965 -0.003146618 0.000014111 0.008005792 0.002795432 0.000046858 -0.001369530 -0.004269335 -0.000232727 0.003698335 -0.006812255 -0.000805518 0.000617476 -0.006571162 -0.000004160 -0.002160358 0.008374450 -0.004093793 -0.002181188 0.008348192 0.003993733 0.044115873 0.013078303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.395542004410 -934.395551657015 -0.000009652605 -934.395551398769 0.000000258246 -934.395551747379 -0.000000348610 -934.395551774383 -0.000000027005 -934.395551777952 -0.000000003569 -934.395551778287 -0.000000000335 -934.395551778343 -0.000000000056 -934.395551778291 0.000000000052 -934.395551778 9 9.297861724638e+02 -5.526668442432e+03 1.986353729417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916597. IVT= 215732 IEndB= 215732 NGot= 2818572288 MDV= 2293946252 LenX= 2293946252 LenY= 2293881295 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786171 -14.037359 -14.003268 -13.970242 -9.970425 -9.958104 -9.948567 -9.943020 -9.942348 -9.921839 -9.914448 -9.914440 -9.913452 -9.912905 -9.910966 -9.909799 -9.908521 -9.907992 -9.901993 -9.899447 -9.894936 -9.883652 -0.960867 -0.897640 -0.871792 -0.801682 -0.775388 -0.770083 -0.727434 -0.701997 -0.683097 -0.677052 -0.660077 -0.651819 -0.628217 -0.599735 -0.589492 -0.566626 -0.556565 -0.533645 -0.516953 -0.494272 -0.483330 -0.470128 -0.460619 -0.451860 -0.432531 -0.422892 -0.414005 -0.409295 -0.398854 -0.396328 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5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13233 0.85937 0.94426 0.90394 0.96817 1.14008 1.32074 0.14938 0.36943 0.48487 1.15906 0.83118 0.81700 0.74368 0.96160 0.98912 1.18571 0.14259 0.17000 0.47392 1.15967 0.83044 0.87894 0.72894 1.01109 1.03901 0.90037 0.08348 0.12792 0.30614 1.15909 0.83128 0.82134 0.75004 1.00504 0.97127 1.16900 0.20718 0.21888 0.50229 1.17426 0.81376 0.74301 0.48559 0.90086 0.90531 0.82724 -0.12368 0.02119 0.23374 1.17434 0.81374 0.75890 0.35437 0.89606 0.88075 0.81146 0.00295 0.12506 0.21355 1.17429 0.81377 0.74570 0.46407 0.90964 0.90634 0.80804 -0.11081 -0.12003 0.23259 1.17436 0.81378 0.74639 0.45795 0.91117 0.89819 0.76800 -0.06931 -0.05788 0.19491 1.17426 0.81387 0.73934 0.42280 0.90434 0.89174 0.82154 -0.03530 -0.13984 0.22562 1.17427 0.81382 0.73855 0.50472 0.89661 0.89605 0.82999 -0.03134 -0.10328 0.24066 1.17436 0.81379 0.75032 0.49776 0.92516 0.90490 0.76880 -0.13326 -0.30493 0.20967 1.17432 0.81388 0.75845 0.32535 0.88703 0.88170 0.82694 -0.07700 -0.00561 0.20647 1.17429 0.81396 0.74242 0.59002 0.90038 0.94562 0.79464 0.06931 0.19297 0.25215 1.17416 0.81425 0.71769 0.76698 0.94378 0.88184 0.91471 0.28023 0.18138 0.22632 1.17418 0.81428 0.72069 0.73304 0.92626 0.87698 0.92965 0.26194 0.16639 0.23519 1.17430 0.81412 0.74058 0.55390 0.90466 0.93255 0.80151 0.03892 0.16756 0.26058 1.17442 0.81392 0.76923 0.34132 0.90789 0.84893 0.77733 0.15910 0.03760 0.19379 1.17428 0.81404 0.74158 0.54881 0.90364 0.93691 0.80865 -0.01322 0.16313 0.28979 1.17444 0.81394 0.76923 0.34170 0.86343 0.84374 0.82600 -0.08999 -0.04431 0.20960 1.17431 0.81412 0.74428 0.55337 0.93566 0.89499 0.80343 0.12582 0.01964 0.28706 1.17441 0.81414 0.76328 0.50641 0.96099 0.86674 0.75838 0.17631 0.12812 0.23037 1.17435 0.81432 0.74785 0.68511 0.70559 0.96774 0.96180 0.06859 0.22527 0.18805 0.49423 0.20759 0.51395 0.23004 0.50756 0.27391 0.51178 0.23123 0.50898 0.22106 0.51625 0.27768 0.50758 0.24869 0.50734 0.24871 0.51522 0.25467 0.51776 0.24309 0.51574 0.24347 0.51813 0.25334 0.49586 0.16838 0.48771 0.18573 0.51321 0.24390 0.51192 0.27071 0.51188 0.27096 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 O N N N C C 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 -0.272568 -0.473868 -0.065989 -0.635394 0.018721 -0.031182 0.176397 0.162433 0.181632 0.039958 0.393436 0.208465 -0.475754 -0.901346 -0.838601 -0.388674 -0.023546 -0.367590 0.292218 -0.352675 -0.379162 -0.538654 0.298180 0.256008 0.218534 0.256986 0.269960 0.206073 0.243730 0.243951 0.230113 0.239148 0.240793 0.228537 0.335764 0.326556 0.242885 0.217366 0.217157 0.00000 -1.59858948e+00 8.05929248e-01 2.98668685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0632 2.0485 0.7591 4.6133 -120.5083 -105.3924 -134.9204 -0.1142 0.8130 -2.6149 -0.2346 14.8813 -14.6467 -0.1142 0.8130 -2.6149 -218.3646 12.4403 -0.4054 25.0271 39.0181 7.2970 6.2621 -4.2194 14.7835 -10.6445 -7300.1725 -2000.6834 -185.2016 270.3144 -3.6291 -170.2537 -49.2579 31.1425 -3.9664 -1684.2167 -1504.7028 -429.4809 -33.8107 41.9256 0.8449 0 -934.3955518 7.041E-9 3.71E-5 -0.1744127,11.063866,-10.8894532,-0.0849142,0.6044633,-1.9440773 C01 [X(C18H17N3O1)] -1.5985895 0.8059292 0.2986687 @ 0.000012832 -0.000008310 0.000003123 0.000012478 0.000035707 0.000000000 -0.000159027 -0.000089178 0.000015790 -0.000030976 -0.000146592 -0.000030781 0.000003288 0.000004776 -0.000013275 0.000015962 -0.000014978 -0.000034936 0.000004421 -0.000015624 0.000042368 -0.000045012 -0.000028117 -0.000010291 0.000010888 -0.000012818 0.000012102 -0.000016529 -0.000019627 -0.000007013 -0.000036897 0.000022408 0.000008119 -0.000025454 -0.000026808 0.000004181 0.000037120 0.000046053 -0.000015549 0.000041248 0.000021562 0.000040159 0.000002115 -0.000016189 0.000004192 -0.000005916 0.000000748 -0.000004362 0.000185579 0.000148715 0.000038830 0.000017444 -0.000042084 0.000009153 -0.000017433 -0.000001482 -0.000008554 -0.000022874 -0.000012478 0.000000354 0.000025659 0.000081039 -0.000043950 -0.000001512 0.000036780 -0.000003166 -0.000003338 -0.000002993 -0.000005403 -0.000028229 -0.000008737 0.000014039 0.000006514 0.000021688 0.000005855 0.000000427 -0.000012013 -0.000044546 -0.000045291 0.000013426 -0.000029890 0.000000611 0.000004950 0.000009914 0.000001609 -0.000001044 -0.000005642 -0.000001426 0.000003611 -0.000007668 0.000011774 0.000005219 -0.000001143 0.000006822 0.000003847 0.000006712 0.000002044 0.000008344 -0.000000492 -0.000004395 -0.000009953 0.000016017 0.000007787 0.000007863 0.000028828 0.000039608 0.000025455 0.000011154 -0.000008898 -0.000004461 -0.000001476 0.000004137 -0.000009325 -0.000001849 0.000002838 -0.000009380 -0.000000906 274.21209999999985 AuxInfo=1/0/N:15,14,22,20,16,18,21,13,9,8,19,11,7,12,5,10,6,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ONN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s8;s9s10;s2s7;s7;s8;s9;s12;s3s4s10;s11;s1s13;s16s19;s3s18;s1;s2;s13;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000146556 EM64L-G09RevD.01 5-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:15,14,22,20,16,18,21,13,9,8,19,11,7,12,5,10,6,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ONN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s8;s9s10;s2s7;s7;s8;s9;s12;s3s4s10;s11;s1s13;s16s19;s3s18;s1;s2;s13;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24316.inp" -scrdir="/scratch/" chk=000146556-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 000146556 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 16 14 14 14 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000037 0.017189 0.002691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.730875e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.1329855921 254 596 254 77 77 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 39 39 39 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 0 274.21209999999985 AuxInfo=1/0/N:15,14,22,20,16,18,21,13,9,8,19,11,7,12,5,10,6,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ONN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s8;s9s10;s2s7;s7;s8;s9;s12;s3s4s10;s11;s1s13;s16s19;s3s18;s1;s2;s13;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.589210 0.000000 9.510383 6.505625 0.000000 8.095753 6.529959 2.295506 0.000000 5.036405 2.312175 4.935291 4.426048 0.000000 6.012847 1.403146 5.104551 5.212965 1.450446 0.000000 3.688106 2.311472 6.366058 5.595206 1.470087 2.342082 0.000000 5.738090 3.643985 3.815610 3.045765 1.410789 2.483524 2.641235 0.000000 7.376031 2.523348 4.301942 5.005259 2.507238 1.398965 3.688797 2.932902 0.000000 7.165389 4.205510 2.491095 2.508686 2.444552 2.822221 3.879805 1.443253 2.525781 0.000000 7.871952 3.765421 2.866811 3.773662 2.841918 2.413284 4.277657 2.519085 1.435622 1.464008 0.000000 4.206486 1.406318 7.162388 6.740294 2.335750 2.299611 1.440901 3.730615 3.662560 4.703604 4.669003 0.000000 2.380059 3.632878 7.234521 6.059767 2.660890 3.744063 1.413084 3.425529 5.060705 4.828426 5.492560 2.453405 0.000000 5.284173 4.814522 4.461109 2.937509 2.519459 3.858612 3.150751 1.523214 4.441759 2.615045 3.932701 4.517157 3.300779 0.000000 8.495699 3.082786 5.233143 6.332061 3.903260 2.552145 4.872184 4.448921 1.517423 3.922123 2.573315 4.454832 6.283301 5.952300 0.000000 3.776131 2.539737 8.558938 8.032787 3.682573 3.671100 2.490495 5.039560 4.993077 6.090165 6.063469 1.404241 2.864466 5.626934 5.599859 0.000000 8.190370 5.664613 1.357882 1.390208 3.819021 4.278141 5.186219 2.573053 3.813712 1.465661 2.477699 6.124355 5.951407 3.130915 5.047106 7.494010 0.000000 9.304445 5.006782 2.435391 4.161363 4.278411 3.741875 5.713683 3.813073 2.494696 2.492367 1.438397 6.035380 6.924465 5.087442 2.951975 7.412596 2.784695 0.000000 1.411831 4.186916 8.618728 7.467710 3.881043 4.700384 2.442331 4.807580 6.086532 6.181566 6.713856 2.797068 1.415589 4.694690 7.135931 2.456402 7.350446 8.151309 0.000000 2.501947 3.776085 9.208757 8.347385 4.284248 4.681281 2.847348 5.475131 6.067809 6.719752 6.961949 2.423154 2.472305 5.693217 6.856628 1.414784 8.027535 8.369969 1.421013 0.000000 9.977935 6.205194 1.373404 3.563873 5.085851 4.860544 6.555870 4.263225 3.760511 2.825008 2.447846 7.096889 7.622353 5.244800 4.343646 8.497327 2.344227 1.391751 8.940680 9.331817 0.000000 1.461514 6.504166 10.927347 9.551188 6.318668 7.142369 4.895790 7.133361 8.534244 8.545841 9.158132 5.099082 3.719292 6.740494 9.530164 4.297192 9.618121 10.595852 2.455340 2.882859 11.340165 0.000000 6.336940 1.016082 7.104298 7.359431 3.292592 2.155095 3.289537 4.569852 2.871231 4.955112 4.264274 2.155629 4.550142 5.803059 2.901024 2.888474 6.395419 5.332902 4.925493 4.267175 6.630789 7.110452 0.000000 2.531007 4.516178 7.039696 5.572695 3.043533 4.355200 2.206015 3.356923 5.549004 4.793847 5.715209 3.467544 1.091722 2.763397 6.898785 3.954589 5.703416 7.104604 2.151698 3.440055 7.616051 3.989692 5.483608 0.000000 5.112952 5.296104 4.913850 3.067066 3.059787 4.425598 3.473401 2.207514 5.070726 3.229980 4.568631 4.872736 3.362885 1.110688 6.582678 5.878997 3.567273 5.707135 4.691198 5.798133 5.802162 6.565001 6.293158 2.645065 0.000000 4.504421 4.733827 5.407596 3.987294 2.639271 4.026267 2.815495 2.157301 4.834953 3.429394 4.578200 4.196955 2.686217 1.101882 6.295829 5.144324 4.116910 5.812225 3.991515 5.052777 6.094235 5.939322 5.732307 2.113071 1.773545 0.000000 6.194873 5.671270 4.054437 2.429711 3.398804 4.599445 4.168251 2.186711 4.939617 2.779240 4.172502 5.491260 4.322790 1.101065 6.416812 6.628907 2.835265 5.100375 5.690387 6.706858 4.997359 7.646584 6.625683 3.717903 1.795722 1.772268 0.000000 8.251321 2.666513 6.267898 7.184987 4.133956 2.685792 4.798685 4.971784 2.190293 4.715759 3.499764 4.067685 6.196205 6.437329 1.103731 5.019176 5.961647 4.043614 6.851818 6.364711 5.434447 9.154958 2.153861 6.953844 7.039916 6.636746 7.022602 0.000000 9.199596 3.846459 5.254703 6.515742 4.573061 3.290171 5.590543 4.992680 2.182154 4.288542 2.898101 5.202070 6.983054 6.514188 1.106490 6.326387 5.231266 2.941450 7.852872 7.581129 4.267825 10.239131 3.620576 7.559571 7.029307 6.990340 6.962237 1.777912 0.000000 9.161628 3.842274 5.281156 6.623738 4.532161 3.282094 5.547216 4.934858 2.180314 4.280949 2.901694 5.175712 6.940996 6.379353 1.106588 6.305444 5.276752 2.936298 7.816107 7.552082 4.256176 10.206033 3.641498 7.519012 7.132492 6.690091 6.697661 1.776349 1.779724 0.000000 4.674919 2.869826 9.255613 8.918609 4.517395 4.200690 3.487426 5.915801 5.390996 6.837221 6.609640 2.185238 3.959746 6.631237 5.714453 1.095315 8.275677 7.876466 3.449338 2.180126 9.056538 4.952960 2.825870 5.049615 6.914010 6.180265 7.614785 4.953710 6.409067 6.400319 0.000000 9.970720 5.210595 3.408463 5.247090 4.945261 4.122238 6.306066 4.711589 2.737403 3.492363 2.204327 6.399364 7.603625 6.064879 2.583007 7.719420 3.875158 1.092273 8.742755 8.801422 2.153316 11.198071 5.330582 7.899885 6.700046 6.718605 6.131589 3.671114 2.388055 2.372400 8.043125 0.000000 2.782501 4.690489 10.301447 9.419549 5.374570 5.704446 3.940991 6.566616 7.074721 7.812119 8.023291 3.412230 3.464028 6.734333 7.763724 2.168385 9.119958 9.420367 2.193226 1.093651 10.408574 2.568924 5.036543 4.337505 6.797447 6.048767 7.738362 7.179670 8.477935 8.452017 2.494764 9.811500 0.000000 11.070407 7.159896 2.090749 4.384490 6.162664 5.853390 7.631444 5.353855 4.661920 3.918240 3.452773 8.119554 8.713284 6.290850 4.996364 9.513514 3.309279 2.172493 10.026133 10.388658 1.095758 12.430462 7.503923 8.705464 6.839658 7.139633 5.963271 6.099766 4.797931 4.762386 10.026029 2.501786 11.459692 0.000000 7.323671 6.370987 3.231611 1.013683 4.161916 5.157322 5.141583 2.830128 5.210609 2.771262 4.163351 6.386447 5.418918 2.387332 6.631312 7.598443 2.116825 4.811871 6.800353 7.773558 4.414549 8.775106 7.266689 4.831532 2.220119 3.444093 2.065218 7.378377 6.858578 7.041432 8.541214 5.892722 8.820209 5.303150 0.000000 9.035871 7.497145 2.382250 1.019558 5.433950 6.157215 6.613906 4.058119 5.827199 3.390137 4.508244 7.750553 7.053145 3.893828 7.065693 9.048125 2.043419 4.624213 8.456709 9.358490 3.748392 10.492631 8.296970 6.520384 3.949495 4.915301 3.261405 7.979645 7.161284 7.294127 9.926741 5.673282 10.427364 4.360433 1.757702 0.000000 2.046630 7.487051 11.490287 9.950807 7.082693 8.023843 5.718593 7.752332 9.399804 9.186210 9.918351 6.082460 4.426368 7.169336 10.469367 5.366869 10.155097 11.350568 3.334301 3.957221 12.005616 1.100202 8.141390 4.454164 6.905183 6.356406 8.004327 10.149895 11.170929 11.136010 6.050682 12.013510 3.662384 13.098345 9.120980 10.848694 0.000000 2.133598 6.534274 11.280897 10.039179 6.571370 7.281036 5.130895 7.471486 8.668727 8.864887 9.381364 5.155557 4.094561 7.155578 9.572251 4.222117 10.005469 10.807711 2.781364 2.869310 11.612993 1.108290 7.058975 4.499217 7.138807 6.268652 8.027273 9.127251 10.357210 10.170101 4.747662 11.351543 2.362104 12.689224 9.329778 11.002168 1.804043 0.000000 2.133822 6.515571 11.242484 9.928573 6.562674 7.260799 5.129438 7.471110 8.652117 8.838128 9.359253 5.146725 4.092025 7.227219 9.564724 4.213352 9.949667 10.793007 2.780575 2.867939 11.598207 1.108313 7.035690 4.488019 6.977157 6.536926 8.204960 9.123028 10.195108 10.321672 4.734510 11.344313 2.364372 12.686563 9.146074 10.875719 1.804231 1.809287 0.000000 C18H17N3O 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 0 274.21209999999985 AuxInfo=1/0/N:15,14,22,20,16,18,21,13,9,8,19,11,7,12,5,10,6,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ONN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s8;s9s10;s2s7;s7;s8;s9;s12;s3s4s10;s11;s1s13;s16s19;s3s18;s1;s2;s13;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6082808 0.1602130 0.1275486 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= 13861 NPrTT= 71389 LenC2= 11946 LenP2D= 38246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.24D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -934.084004915294 -934.197861277769 -0.113856362475 -934.338822466388 -0.140961188620 -934.354410553836 -0.015588087447 -934.392616057547 -0.038205503712 -934.395312142867 -0.002696085319 -934.395516025277 -0.000203882410 -934.395571994516 -0.000055969240 -934.395576695295 -0.000004700778 -934.395554738843 0.000021956452 -934.395554632007 0.000000106836 -934.395555034060 -0.000000402052 -934.395555205264 -0.000000171205 -934.395555226893 -0.000000021629 -934.395555228476 -0.000000001583 -934.395555228552 -0.000000000076 -934.395555228545 0.000000000007 -934.395555228575 -0.000000000030 -934.395555229 18 9.297861677766e+02 -5.526668387250e+03 1.986353678653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712479. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.27D+03 2.24D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.21D+02 1.83D+00. 117 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.40D+00 7.85D-02. 117 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 7.29D-04 2.20D-03. 89 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 9.25D-08 2.01D-05. 13 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 8.35D-12 3.21D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.57D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 572 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.510 8.973 251.111 -1.931 1.442 100.334 791.691 44.347 579.776 -7.605 3.552 161.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3869.800S Sat Aug 5 15:04:34 2017 -18.78617 -14.03736 -14.00327 -13.97024 -9.97043 -9.95811 -9.94857 -9.94302 -9.94235 -9.92184 -9.91445 -9.91444 -9.91345 -9.91290 -9.91097 -9.90980 -9.90852 -9.90799 -9.90199 -9.89945 -9.89494 -9.88365 -0.96087 -0.89764 -0.87179 -0.80168 -0.77539 -0.77008 -0.72743 -0.70200 -0.68310 -0.67705 -0.66008 -0.65182 -0.62822 -0.59974 -0.58949 -0.56663 -0.55657 -0.53365 -0.51695 -0.49427 -0.48333 -0.47013 -0.46062 -0.45186 -0.43253 -0.42289 -0.41401 -0.40929 -0.39885 -0.39633 -0.39362 -0.37668 -0.37535 -0.37422 -0.36683 -0.36497 -0.36300 -0.35644 -0.35282 -0.34403 -0.33270 -0.32169 -0.31818 -0.31145 -0.29381 -0.28580 -0.27719 -0.26795 -0.25822 -0.24497 -0.21020 -0.20216 -0.19357 -0.17510 -0.15574 -0.06933 -0.04250 -0.01779 -0.00492 0.01438 0.04219 0.04810 0.05929 0.07070 0.08868 0.09071 0.09930 0.10670 0.11488 0.11936 0.12433 0.12738 0.13614 0.14340 0.14730 0.15047 0.15381 0.16031 0.16625 0.16961 0.17034 0.17328 0.17521 0.18516 0.19265 0.19601 0.20112 0.20698 0.21283 0.22345 0.22746 0.23326 0.23949 0.24446 0.25181 0.25481 0.27025 0.27228 0.27953 0.28417 0.28680 0.29147 0.29732 0.29873 0.30771 0.31193 0.31787 0.32433 0.33651 0.34607 0.34658 0.35352 0.35902 0.36170 0.36420 0.36832 0.37168 0.38167 0.38511 0.39366 0.39553 0.39816 0.40384 0.41142 0.41759 0.42325 0.42746 0.43056 0.44039 0.44397 0.44451 0.45319 0.45992 0.46870 0.47542 0.48947 0.49324 0.50297 0.51584 0.53024 0.53599 0.54924 0.55910 0.56895 0.57860 0.58430 0.59900 0.61167 0.61310 0.62684 0.64153 0.64810 0.65279 0.65812 0.66864 0.69074 0.70481 0.71682 0.72069 0.73903 0.77847 0.79102 0.79780 0.80399 0.83722 0.84277 0.85962 0.87362 0.89040 0.89844 0.91233 0.93330 0.94469 0.95812 0.96616 0.98135 0.98892 0.99580 1.02043 1.02987 1.04500 1.04858 1.05772 1.07610 1.07679 1.08955 1.09945 1.12016 1.12506 1.13510 1.13856 1.14686 1.17056 1.18530 1.19294 1.21209 1.23435 1.25073 1.26601 1.28884 1.29658 1.31556 1.37416 1.39027 1.39295 1.44678 1.46138 1.50897 1.54827 1.80000 22.28473 22.45012 22.51294 22.51649 22.55886 22.58194 22.58565 22.61501 22.63002 22.64055 22.65722 22.69186 22.72155 22.73509 22.74929 22.79675 22.81644 22.86259 31.47690 31.53088 31.58327 41.56695 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 O N N N C C 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 -0.272565 -0.473860 -0.065988 -0.635393 0.018710 -0.031191 0.176385 0.162443 0.181648 0.039922 0.393427 0.208482 -0.475744 -0.901340 -0.838590 -0.388669 -0.023535 -0.367572 0.292212 -0.352693 -0.379173 -0.538654 0.298181 0.256007 0.218531 0.256981 0.269958 0.206073 0.243728 0.243949 0.230114 0.239149 0.240804 0.228541 0.335760 0.326554 0.242883 0.217368 0.217158 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C C C C C C C C -0.272565 -0.175679 -0.065988 0.026921 0.018710 -0.031191 0.176385 0.162443 0.181648 0.039922 0.393427 0.208482 -0.219736 -0.155869 -0.144841 -0.158555 -0.023535 -0.128423 0.292212 -0.111889 -0.150632 0.138755 0.00000 1.59209575e+00 8.22497882e-01 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