Gaussian 09 GINC-KIMIK2063 CBGUSER 000093604 EM64L-G09RevD.01 30-Jun-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 258.16809999999987 0 1 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,7,15,16,8,14,4,5,6,1,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:37O1O1O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s7s8;s4s7;s7;s5s11;s4;s1s5;s14;s6s15;s15;s16;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16393.inp" -scrdir="/scratch/" chk=000093604.chk nprocshared=4 mem=3GB #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 000093604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (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 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 14 6 6 8 10 13 8 12 14 16 9 10 11 21 9 22 23 24 25 26 12 27 28 29 30 31 32 33 15 16 17 18 19 34 20 35 20 36 37 1.2303 1.2527 1.2528 1.4796 1.4803 1.4586 1.4803 1.4772 1.3996 1.4229 1.5215 1.5318 1.5389 1.0944 1.5213 1.0948 1.095 1.0967 1.0978 1.0948 1.5351 1.0978 1.0961 1.0968 1.0928 1.0959 1.0955 1.0955 1.4704 1.3941 1.3942 1.3951 1.3948 1.0869 1.3949 1.0869 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 8 8 12 2 2 3 9 9 9 10 10 11 4 4 4 5 5 9 7 7 7 8 8 23 4 4 4 7 7 25 7 7 7 12 12 27 5 5 5 11 11 29 4 4 4 31 31 32 1 1 5 14 14 16 6 6 15 15 15 19 16 16 20 17 17 20 18 18 19 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 10 13 13 12 14 14 3 16 16 10 11 21 11 21 21 5 9 22 9 22 22 8 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 5 15 15 16 17 17 15 18 18 19 34 34 20 35 35 20 36 36 19 37 37 106.7706 112.3175 111.6888 116.3531 119.1729 124.3818 122.7657 118.6275 118.6069 100.9191 108.2389 112.1316 112.7447 112.0651 110.3814 107.897 104.7004 113.2229 109.0655 110.0508 111.6744 99.5237 113.0038 110.8595 113.3479 111.3147 108.6164 105.3361 111.548 110.8537 108.8948 112.3617 107.8723 113.4691 108.2483 110.4284 108.4614 109.4218 106.5529 112.906 106.4354 111.4269 109.8254 109.4281 106.5827 112.4471 110.3048 110.3939 108.2772 108.4472 106.7766 125.5222 116.3085 118.1683 121.5191 118.3774 120.1035 121.1509 118.9087 119.9404 119.947 120.7274 119.3256 120.0033 122.2968 117.6999 120.0115 120.0023 119.9861 119.9942 120.0357 119.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 10 10 10 13 13 13 8 8 8 13 13 13 8 8 8 10 10 10 12 12 12 14 14 14 8 8 8 14 14 14 8 8 12 12 2 2 3 3 10 10 10 11 11 11 21 21 21 9 9 9 11 11 11 21 21 21 9 9 9 10 10 10 21 21 21 4 4 4 5 5 5 22 22 22 7 7 7 27 27 27 28 28 28 1 1 5 5 14 14 17 17 14 14 16 16 6 6 15 15 15 15 34 34 16 16 35 35 17 17 36 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 9 22 5 9 22 7 25 26 7 25 26 31 32 33 31 32 33 4 9 22 4 9 22 11 29 30 11 29 30 1 15 1 15 15 18 15 18 8 23 24 8 23 24 8 23 24 4 25 26 4 25 26 4 25 26 12 27 28 12 27 28 12 27 28 7 23 24 7 23 24 7 23 24 5 29 30 5 29 30 5 29 30 16 17 16 17 6 18 6 18 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 -94.7844 21.2939 143.1686 142.4681 -101.4536 20.4211 8.3721 -109.6176 130.1499 131.5117 13.522 -106.7106 58.4237 -62.5516 179.6795 -61.5053 177.5194 59.7505 56.1316 -57.0567 -179.8846 -120.531 126.2808 3.4529 34.9236 -85.6415 158.5468 -148.6077 90.8272 -24.9845 -3.6262 176.0005 179.9979 -0.3754 179.9942 0.0013 -0.0455 179.9616 46.1542 166.6712 -71.1264 -72.4108 48.1062 170.3085 165.5919 -73.8911 48.3112 -34.5087 85.2534 -155.3035 80.7372 -159.5008 -40.0577 -153.9941 -34.2321 85.211 55.808 -64.6335 179.0756 -54.9492 -175.3908 68.3183 178.8728 58.4313 -57.8596 -42.2618 -162.5276 74.676 73.0039 -47.2619 -170.0583 -165.1455 74.5886 -48.2077 -34.0029 84.6068 -158.7228 86.3181 -155.0721 -38.4018 -157.8209 -39.2111 77.4592 -90.3268 89.6549 90.0122 -90.0061 -0.0143 179.9785 -179.9957 -0.0029 -179.9871 0.0553 -0.0051 -179.9627 -179.9975 -0.0213 0.0095 179.9857 0.0065 -179.9792 179.9646 -0.0211 -0.0082 179.9839 -179.9854 0.0067 0.0002 -179.9919 179.9859 -0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10818 LenP2D= 35353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.30D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00307 0.00536 0.00790 0.00888 0.01070 0.01383 0.01595 0.01752 0.01794 0.01893 0.02014 0.02154 0.02157 0.02158 0.02161 0.02167 0.02172 0.02730 0.03029 0.03167 0.03929 0.04189 0.04349 0.04439 0.04929 0.05038 0.05314 0.05613 0.05886 0.05917 0.06222 0.06898 0.07044 0.07365 0.07476 0.07529 0.08049 0.08146 0.08313 0.08742 0.09182 0.09897 0.10205 0.11444 0.13629 0.15301 0.15957 0.15993 0.15999 0.16007 0.16016 0.16074 0.16773 0.17869 0.18389 0.21996 0.22291 0.22760 0.23784 0.24146 0.24283 0.25057 0.25771 0.26252 0.26816 0.27267 0.27485 0.27737 0.28119 0.30710 0.32453 0.33554 0.33740 0.33901 0.33983 0.34042 0.34063 0.34098 0.34169 0.34187 0.34217 0.34249 0.34261 0.34304 0.34387 0.34596 0.34972 0.35164 0.35273 0.35297 0.35651 0.37645 0.38059 0.40712 0.42463 0.43510 0.45479 0.46414 0.46591 0.48695 0.54086 0.76419 0.82757 0.86744 RFO step: Lambda=-1.21759012D-07. 1 2 3 0.00110148 0.00000148 0.00000000 0.00000208 0.00000167 0.00000167 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 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 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 D109 D110 D111 2.41319 2.43798 2.44423 2.77821 2.81328 2.76685 2.84904 2.79735 2.58866 2.80280 2.93747 2.94065 2.94005 2.08547 2.92875 2.07997 2.08198 2.08976 2.10776 2.09450 2.94343 2.08953 2.09217 2.08988 2.08304 2.11195 2.08588 2.09070 2.87860 2.68202 2.67913 2.67061 2.66702 2.06928 2.65978 2.06595 2.67593 2.06950 2.06822 1.90520 2.09205 2.06642 1.97647 2.08420 2.20018 2.15904 2.06330 2.06060 1.75678 1.89111 1.97663 1.96801 1.94452 1.92190 1.91182 1.82390 1.98227 1.86275 1.87440 2.00446 1.72194 1.98856 1.94444 1.96561 1.92690 1.91038 1.80429 1.94696 1.94515 1.92139 1.96468 1.88197 1.95741 1.89221 1.93025 1.90861 1.89118 1.88272 1.94105 1.88134 1.90949 1.90959 1.92834 1.89281 1.98332 1.91893 1.91985 1.88766 1.87627 1.87414 2.15881 2.05413 2.06534 2.16941 2.05689 2.04317 2.10096 2.04392 2.13800 2.11702 2.07006 2.09598 2.07990 2.07546 2.12781 2.09943 2.08864 2.09507 2.08862 2.09279 2.10178 -1.66910 0.32114 2.51856 2.14849 -2.14446 0.05296 0.21085 -1.85321 2.32531 2.68778 0.62371 -1.48095 1.32799 -0.79042 -2.85080 -1.07689 3.08788 1.02750 0.79887 -1.16617 2.95913 -2.55465 1.76350 -0.39439 0.82447 -1.26875 2.95950 -2.08848 2.10149 0.04655 0.09317 3.12591 2.99334 -0.25711 2.85083 -0.31637 -0.31405 2.80193 0.82502 2.91169 -1.19970 -1.24318 0.84348 3.01528 2.90240 -1.29413 0.87768 -0.65313 1.42865 -2.75433 1.35815 -2.84325 -0.74305 -2.75364 -0.67186 1.42834 1.00450 -1.10463 3.11772 -0.92434 -3.03347 1.18888 -3.10810 1.06596 -0.99487 -0.71306 -2.81679 1.32515 1.31161 -0.79212 -2.93336 -2.89650 1.28296 -0.85828 -0.74074 1.33564 -2.86482 1.35888 -2.84792 -0.76519 -2.87633 -0.79994 1.28278 -1.40307 1.55569 1.84078 -1.48364 -0.22385 2.94477 3.09926 -0.01531 -2.97507 0.14985 -0.00295 3.12196 -3.09497 0.04103 0.02042 -3.12676 0.01582 -3.13674 -3.10884 0.02178 -0.00696 3.13383 3.14039 -0.00200 -0.01068 3.13172 -3.14126 0.00114 0.00017 -0.00006 0.00002 0.00001 0.00003 0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 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0.00001 -0.00007 -0.00001 0.00000 -0.00008 -0.00003 0.00005 -0.00003 0.00003 0.00006 -0.00006 -0.00002 0.00006 -0.00005 -0.00001 -0.00004 -0.00016 -0.00011 -0.00011 -0.00007 -0.00009 -0.00011 -0.00007 -0.00009 0.00002 0.00006 0.00004 0.00018 0.00024 0.00024 0.00030 0.00036 0.00036 0.00026 0.00033 0.00032 0.00007 0.00034 0.00014 0.00042 0.00048 0.00044 0.00022 0.00018 -0.00038 -0.00034 -0.00012 -0.00008 -0.00015 -0.00003 -0.00011 0.00001 -0.00001 -0.00005 -0.00005 -0.00009 -0.00003 -0.00010 -0.00015 -0.00022 0.00009 0.00016 0.00013 0.00020 0.00036 -0.00016 -0.00004 0.00033 0.00028 0.00026 -0.00029 0.00006 -0.00016 0.00009 0.00008 -0.00012 0.00005 0.00001 0.00014 -0.00002 0.00001 0.00001 0.00007 -0.00007 -0.00018 -0.00004 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00014 0.00000 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00037 -0.00069 -0.00079 0.00016 0.00006 -0.00013 0.00000 0.00012 -0.00012 -0.00011 -0.00002 0.00002 0.00017 0.00000 -0.00006 -0.00021 0.00016 -0.00003 0.00005 0.00005 -0.00004 -0.00004 -0.00003 0.00007 -0.00008 0.00006 0.00001 0.00020 -0.00018 -0.00013 -0.00016 0.00022 0.00004 0.00005 0.00001 -0.00010 0.00022 -0.00017 -0.00001 0.00006 0.00002 -0.00024 0.00003 0.00006 0.00008 -0.00012 -0.00005 -0.00001 0.00009 0.00006 0.00005 -0.00003 -0.00020 0.00023 -0.00005 0.00002 0.00003 -0.00003 0.00007 -0.00003 0.00001 -0.00005 0.00003 0.00002 0.00016 -0.00018 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00003 -0.00042 -0.00036 -0.00032 0.00231 0.00236 0.00241 0.00050 0.00065 0.00082 -0.00214 -0.00198 -0.00182 0.00003 0.00004 0.00002 0.00284 0.00285 0.00283 0.00035 0.00023 0.00022 0.00077 0.00065 0.00064 -0.00030 -0.00038 -0.00035 -0.00079 -0.00087 -0.00084 -0.00012 -0.00010 0.00040 0.00042 -0.00361 -0.00304 -0.00367 -0.00309 0.00014 0.00001 0.00006 0.00000 -0.00012 -0.00007 0.00008 -0.00004 0.00001 -0.00043 -0.00061 -0.00052 -0.00045 -0.00063 -0.00053 -0.00040 -0.00057 -0.00048 -0.00003 -0.00034 -0.00028 0.00003 -0.00028 -0.00022 -0.00006 -0.00037 -0.00031 0.00007 0.00016 0.00016 -0.00006 0.00003 0.00002 0.00002 0.00010 0.00010 0.00025 0.00034 0.00048 0.00045 0.00053 0.00068 0.00046 0.00055 0.00069 -0.00089 -0.00089 -0.00092 -0.00092 0.00097 0.00036 0.00098 0.00037 -0.00045 -0.00040 -0.00046 -0.00041 -0.00055 -0.00034 0.00004 0.00025 0.00015 0.00013 0.00010 0.00008 -0.00036 -0.00027 -0.00058 -0.00049 0.00027 0.00018 0.00030 0.00020 2.41355 2.43782 2.44419 2.77855 2.81356 2.76711 2.84875 2.79742 2.58850 2.80289 2.93755 2.94053 2.94010 2.08548 2.92889 2.07995 2.08199 2.08977 2.10783 2.09444 2.94325 2.08949 2.09220 2.08989 2.08306 2.11197 2.08587 2.09070 2.87846 2.68203 2.67909 2.67057 2.66700 2.06928 2.65979 2.06594 2.67597 2.06949 2.06822 1.90484 2.09136 2.06562 1.97663 2.08427 2.20005 2.15903 2.06342 2.06048 1.75667 1.89109 1.97666 1.96818 1.94452 1.92183 1.91161 1.82406 1.98224 1.86280 1.87445 2.00442 1.72191 1.98853 1.94451 1.96553 1.92696 1.91039 1.80449 1.94678 1.94502 1.92123 1.96490 1.88201 1.95746 1.89222 1.93015 1.90883 1.89101 1.88272 1.94111 1.88136 1.90924 1.90961 1.92840 1.89289 1.98321 1.91888 1.91984 1.88775 1.87633 1.87418 2.15879 2.05393 2.06557 2.16936 2.05691 2.04320 2.10093 2.04400 2.13798 2.11704 2.07001 2.09602 2.07992 2.07562 2.12763 2.09940 2.08868 2.09506 2.08862 2.09282 2.10175 -1.66951 0.32078 2.51825 2.15080 -2.14210 0.05537 0.21135 -1.85256 2.32613 2.68564 0.62173 -1.48277 1.32803 -0.79039 -2.85078 -1.07405 3.09072 1.03033 0.79922 -1.16594 2.95935 -2.55388 1.76415 -0.39375 0.82417 -1.26913 2.95914 -2.08926 2.10062 0.04571 0.09304 3.12580 2.99374 -0.25669 2.84722 -0.31941 -0.31772 2.79884 0.82516 2.91169 -1.19964 -1.24318 0.84335 3.01521 2.90248 -1.29417 0.87768 -0.65356 1.42804 -2.75485 1.35770 -2.84388 -0.74358 -2.75404 -0.67243 1.42786 1.00447 -1.10497 3.11744 -0.92431 -3.03375 1.18866 -3.10815 1.06560 -0.99518 -0.71299 -2.81663 1.32531 1.31155 -0.79209 -2.93334 -2.89648 1.28306 -0.85818 -0.74049 1.33598 -2.86434 1.35933 -2.84739 -0.76452 -2.87586 -0.79939 1.28347 -1.40396 1.55480 1.83987 -1.48456 -0.22288 2.94513 3.10023 -0.01494 -2.97551 0.14945 -0.00341 3.12155 -3.09552 0.04069 0.02046 -3.12651 0.01598 -3.13661 -3.10874 0.02186 -0.00733 3.13356 3.13981 -0.00249 -0.01040 3.13190 -3.14096 0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000016 0.008783 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.471342e-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 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 14 6 6 8 10 13 8 12 14 16 9 10 11 21 9 22 23 24 25 26 12 27 28 29 30 31 32 33 15 16 17 18 19 34 20 35 20 36 37 1.277 1.2901 1.2934 1.4702 1.4887 1.4642 1.5076 1.4803 1.3699 1.4832 1.5544 1.5561 1.5558 1.1036 1.5498 1.1007 1.1017 1.1059 1.1154 1.1084 1.5576 1.1057 1.1071 1.1059 1.1023 1.1176 1.1038 1.1064 1.5233 1.4193 1.4177 1.4132 1.4113 1.095 1.4075 1.0933 1.416 1.0951 1.0945 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 10 8 8 12 2 2 3 9 9 9 10 10 11 4 4 4 5 5 9 7 7 7 8 8 23 4 4 4 7 7 25 7 7 7 12 12 27 5 5 5 11 11 29 4 4 4 31 31 32 1 1 5 14 14 16 6 6 15 15 15 19 16 16 20 17 17 20 18 18 19 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 10 13 13 12 14 14 3 16 16 10 11 21 11 21 21 5 9 22 9 22 22 8 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 5 15 15 16 17 17 15 18 18 19 34 34 20 35 35 20 36 36 19 37 37 109.1601 119.8657 118.3969 113.2431 119.416 126.0612 123.7037 118.2182 118.0636 100.6563 108.3526 113.2528 112.7586 111.4128 110.1165 109.5391 104.5016 113.5755 106.7275 107.3949 114.847 98.6601 113.9359 111.4079 112.621 110.4035 109.4567 103.3782 111.5527 111.4491 110.0874 112.5676 107.8288 112.1515 108.4157 110.595 109.3554 108.3564 107.8721 111.2141 107.7929 109.4054 109.4112 110.4859 108.4503 113.6361 109.9466 109.9995 108.1551 107.5025 107.3801 123.6909 117.693 118.3353 124.2978 117.8511 117.0651 120.3761 117.1082 122.4986 121.2965 118.6056 120.091 119.1697 118.9151 121.9143 120.2883 119.6703 120.0384 119.669 119.9078 120.4232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 10 10 10 13 13 13 8 8 8 13 13 13 8 8 8 10 10 10 12 12 12 14 14 14 8 8 8 14 14 14 8 8 12 12 2 2 3 3 10 10 10 11 11 11 21 21 21 9 9 9 11 11 11 21 21 21 9 9 9 10 10 10 21 21 21 4 4 4 5 5 5 22 22 22 7 7 7 27 27 27 28 28 28 1 1 5 5 14 14 17 17 14 14 16 16 6 6 15 15 15 15 34 34 16 16 35 35 17 17 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 9 22 5 9 22 7 25 26 7 25 26 31 32 33 31 32 33 4 9 22 4 9 22 11 29 30 11 29 30 1 15 1 15 15 18 15 18 8 23 24 8 23 24 8 23 24 4 25 26 4 25 26 4 25 26 12 27 28 12 27 28 12 27 28 7 23 24 7 23 24 7 23 24 5 29 30 5 29 30 5 29 30 16 17 16 17 6 18 6 18 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 -95.6321 18.4 144.3031 123.0993 -122.8686 3.0346 12.0809 -106.1814 133.2304 153.9985 35.7362 -84.8521 76.0883 -45.288 -163.3386 -61.7015 176.9223 58.8717 45.7717 -66.8165 169.5455 -146.3707 101.0411 -22.597 47.2389 -72.6939 169.5667 -119.6609 120.4063 2.6669 5.338 179.1012 171.5056 -14.7312 163.3407 -18.1265 -17.9938 160.539 47.2704 166.8273 -68.7376 -71.2292 48.3277 172.7628 166.2952 -74.148 50.2871 -37.4214 81.8558 -157.8115 77.8164 -162.9065 -42.5737 -157.772 -38.4948 81.8379 57.5534 -63.2905 178.6323 -52.961 -173.805 68.1179 -178.0808 61.0753 -57.0019 -40.8555 -161.3904 75.9256 75.1497 -45.3851 -168.0691 -165.9572 73.508 -49.176 -42.4415 76.5266 -164.1422 77.8583 -163.1736 -43.8424 -164.8014 -45.8333 73.4979 -80.3901 89.1347 105.4692 -85.0061 -12.8257 168.7228 177.5743 -0.8772 -170.4587 8.5856 -0.1691 178.8752 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16809999999987 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13246 0.85920 0.97072 0.85588 1.28407 1.06347 1.05431 0.43131 0.37805 0.20062 1.13266 0.85889 0.98431 0.91994 1.10539 1.12507 1.09391 0.30707 0.30654 0.36955 1.13267 0.85886 0.98469 0.93398 0.94989 1.35718 1.01673 0.19459 0.42731 0.32015 1.15940 0.83079 0.83603 0.74227 0.99940 1.08376 0.93893 0.13991 0.25105 0.06361 1.15922 0.83100 0.82165 0.69358 0.96254 1.16750 0.94434 0.05799 0.42215 0.03058 1.15951 0.83049 0.89631 0.58748 0.96892 1.02194 0.98550 0.09104 0.17437 0.25975 1.17428 0.81412 0.72435 0.55990 0.87684 0.88438 0.87859 0.10488 0.10959 0.03491 1.17435 0.81405 0.73757 0.59567 0.77753 0.85455 0.95391 -0.01382 0.05208 0.23749 1.17422 0.81412 0.72511 0.62112 0.92627 0.89473 0.87458 0.24755 0.14979 0.06078 1.17430 0.81414 0.73306 0.62148 0.90657 0.87251 0.87352 0.17210 0.12957 0.14663 1.17425 0.81418 0.72428 0.62185 0.86881 0.90437 0.90662 0.09243 0.16738 0.17782 1.17426 0.81418 0.73211 0.63286 0.94493 0.94576 0.76652 0.14860 0.17653 0.04800 1.17424 0.81427 0.73760 0.69105 0.88968 0.92716 0.88625 0.18650 0.19480 0.18104 1.17439 0.81382 0.78964 0.25124 0.89225 0.76847 0.87887 0.09250 0.17971 0.05781 1.17427 0.81371 0.76272 0.37078 0.92130 0.93383 0.78635 -0.07755 -0.08570 0.15582 1.17424 0.81378 0.76226 0.34561 0.94427 0.81530 0.87471 -0.07780 -0.00564 0.15016 1.17434 0.81398 0.75425 0.53815 0.91350 0.93131 0.79375 0.11869 0.11340 0.19082 1.17435 0.81396 0.75542 0.55919 0.90098 0.95531 0.77406 0.14891 0.11087 0.19283 1.17441 0.81406 0.76002 0.52993 0.89316 0.94961 0.77280 0.01945 0.13481 0.19007 1.17437 0.81410 0.75554 0.52735 0.91833 0.91401 0.79693 0.13628 -0.04902 0.21605 0.52208 0.22342 0.51503 0.18235 0.51404 0.21632 0.51763 0.26061 0.52074 0.26837 0.52128 0.25043 0.51768 0.26047 0.51758 0.26185 0.51818 0.23515 0.52024 0.25095 0.51955 0.28180 0.51671 0.23596 0.51737 0.24596 0.51622 0.21546 0.51054 0.20019 0.51883 0.23495 0.51806 0.23629 -1.7024 3.0524 4.7402 5.8894 -96.4763 -120.5296 -122.0856 12.7316 6.6914 -0.4863 16.5542 -7.4991 -9.0551 12.7316 6.6914 -0.4863 39.8696 41.8244 11.5959 2.1904 27.7080 13.2648 2.4755 -6.6523 6.5249 9.3980 -4580.4597 -1342.9144 -895.7055 95.7575 105.2489 126.7959 4.5699 -27.4836 20.0273 -1059.3916 -941.0988 -363.4602 21.8263 25.6372 -8.8238 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 0 258.16809999999987 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,7,15,16,8,14,4,5,6,1,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:37O1O1O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s7s8;s4s7;s7;s5s11;s4;s1s5;s14;s6s15;s15;s16;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616171 0.000000 3.270741 2.277998 0.000000 4.121356 7.353075 5.195515 0.000000 2.334094 5.062596 3.104232 2.432488 0.000000 3.550357 1.290124 1.293429 6.102409 3.781351 0.000000 4.766356 6.444163 4.203018 2.389530 2.868374 5.353192 0.000000 2.831975 6.107151 3.965753 1.470167 1.507645 4.888202 2.354514 0.000000 3.669893 5.928721 3.666825 2.388400 2.453566 4.849159 1.554441 1.549825 0.000000 5.194784 7.669005 5.436084 1.488725 3.233406 6.483438 1.556123 2.411302 2.394243 0.000000 4.619186 5.535037 3.478569 3.088870 2.507197 4.438978 1.555808 2.873983 2.521857 2.591371 0.000000 3.711624 5.277033 3.389697 2.795578 1.480295 4.040242 2.583430 2.495140 2.984019 3.030173 1.557597 0.000000 4.790933 8.571876 6.470966 1.464153 3.593070 7.317314 3.732730 2.539476 3.553280 2.536393 4.544200 4.131149 0.000000 1.277005 4.276026 2.724437 3.638266 1.369861 3.040951 4.077748 2.485600 3.347208 4.565386 3.612521 2.540692 4.575616 0.000000 2.399833 3.655076 2.834804 4.850705 2.485508 2.518541 5.088799 3.882184 4.636869 5.657222 4.195661 2.985455 5.824580 1.523290 0.000000 3.273624 2.381964 2.382812 5.953472 3.524576 1.483180 5.701948 4.877647 5.277377 6.553573 4.664355 3.784914 7.052887 2.602157 1.419264 0.000000 3.245048 4.793694 4.234723 5.341989 3.286896 3.792052 6.001341 4.651471 5.678228 6.284414 5.072958 3.634566 6.104946 2.519567 1.417733 2.419779 0.000000 4.501191 2.765622 3.616143 7.213083 4.811878 2.471289 6.989531 6.223522 6.668280 7.809394 5.818857 4.898605 8.276628 3.894762 2.483304 1.413226 2.824575 0.000000 4.477436 5.003894 5.033309 6.700435 4.625456 4.279047 7.223448 6.036222 6.982325 7.568473 6.135996 4.762773 7.468234 3.829604 2.465888 2.797240 1.411328 2.441172 0.000000 4.994077 4.169173 4.789833 7.532166 5.256644 3.767785 7.661125 6.712316 7.412191 8.254488 6.465439 5.306095 8.454963 4.372340 2.862063 2.432536 2.452125 1.407496 1.416043 0.000000 5.702159 6.911762 4.731374 3.348751 3.922434 5.941988 1.103584 3.367200 2.233533 2.212091 2.195328 3.536534 4.562348 5.060829 6.022002 6.478593 7.002608 7.743496 8.176266 8.509915 0.000000 2.385508 6.340270 4.354934 2.160385 2.115812 5.167927 3.373909 1.100670 2.246556 3.324851 3.935457 3.409345 2.653030 2.551559 4.055168 5.103857 4.757480 6.438176 6.158553 6.884458 4.309274 0.000000 3.401457 4.997225 2.783825 3.359679 2.617734 4.020315 2.240480 2.220204 1.101737 3.404704 2.724674 3.199333 4.544136 3.140666 4.302753 4.684193 5.524934 6.076503 6.742266 6.980013 2.724671 2.718390 0.000000 4.298354 6.779164 4.566796 2.772859 3.420655 5.768580 2.212257 2.195425 1.105855 2.701953 3.499920 4.037643 3.584981 4.227798 5.610977 6.263756 6.629827 7.669571 7.965616 8.424027 2.546407 2.543236 1.802331 0.000000 5.904867 8.502901 6.233959 2.163413 4.174602 7.355480 2.204049 3.078443 2.817009 1.115380 3.533497 4.120594 2.701637 5.443577 6.643412 7.527129 7.304044 8.822941 8.618784 9.308483 2.440015 3.792323 3.872479 2.674256 0.000000 5.898996 8.136803 5.987605 2.156740 3.737316 6.944825 2.230205 3.256259 3.380044 1.108362 2.759867 3.141146 3.032246 5.105696 5.989172 6.891747 6.455809 8.039639 7.648997 8.372962 2.736753 4.204810 4.299526 3.790601 1.797095 0.000000 4.634382 4.703194 2.724464 3.968551 2.904703 3.738509 2.174880 3.407057 2.760410 3.526843 1.105733 2.188693 5.430357 3.685666 4.122293 4.260711 5.200832 5.401766 6.159701 6.251901 2.518447 4.354898 2.515866 3.738241 4.353873 3.814823 0.000000 5.637509 6.241444 4.361570 3.689109 3.430770 5.212154 2.204106 3.812791 3.497962 2.917722 1.107131 2.176696 5.065737 4.554860 4.943408 5.362836 5.657834 6.367128 6.599285 6.922316 2.526433 4.902153 3.777254 4.371884 3.814732 2.672358 1.788792 0.000000 4.337882 6.305173 4.483883 2.566290 2.101153 5.062910 2.961922 2.825518 3.572174 2.847112 2.189553 1.105918 3.714595 3.225536 3.641211 4.614236 3.920170 5.607094 5.025560 5.777629 3.919797 3.713950 4.041951 4.503496 3.953109 2.655345 3.083980 2.415578 0.000000 3.924833 4.668700 3.151583 3.866863 2.119107 3.492728 3.522239 3.434201 3.873502 4.107665 2.200669 1.102297 5.147016 2.654235 2.492845 3.066809 3.093324 4.005854 4.003125 4.396976 4.362548 4.223555 3.839389 4.966638 5.199386 4.118971 2.436403 2.609109 1.791571 0.000000 5.278884 9.097835 6.945838 2.169071 4.320696 7.887771 4.025891 3.006404 3.681085 2.890955 5.123477 4.951509 1.117598 5.247784 6.614800 7.777937 7.017885 9.064429 8.407432 9.340217 4.676361 2.951762 4.694070 3.367447 2.627344 3.561210 5.929395 5.685337 4.664356 6.005862 0.000000 4.334045 8.472991 6.517802 2.113005 3.575950 7.221774 4.463292 2.731297 4.034031 3.464283 5.079512 4.365768 1.103802 4.282182 5.495652 6.806980 5.627222 7.974410 6.977556 8.045595 5.392259 2.487626 4.880881 4.139771 3.754988 3.944852 5.895570 5.692286 3.979572 5.264055 1.798935 0.000000 5.708228 9.342684 7.254595 2.115606 4.292650 8.068176 4.238541 3.445958 4.398419 2.809530 4.945487 4.534702 1.106352 5.353637 6.454785 7.711724 6.576965 8.861262 7.873058 8.929038 4.998772 3.700934 5.423428 4.473228 2.933671 2.911987 5.942628 5.248125 3.873750 5.519034 1.793534 1.780999 0.000000 3.314848 5.762801 4.913799 4.880938 3.219502 4.678797 5.957424 4.399210 5.645881 5.968350 5.201111 3.667501 5.434244 2.686903 2.166928 3.412856 1.095017 3.919369 2.177289 3.444064 7.020402 4.430450 5.691734 6.523111 6.951079 6.105980 5.538647 5.764239 3.685367 3.388097 6.391177 4.859031 5.830371 0.000000 5.296164 2.407753 3.897844 8.066013 5.654087 2.643163 7.595611 7.019831 7.282410 8.555371 6.401861 5.678634 9.193242 4.759501 3.457308 2.164828 3.917257 1.093252 3.446048 2.191613 8.246007 7.255821 6.575557 8.266222 9.546345 8.801477 5.828074 6.917405 6.463010 4.764169 9.936735 8.939714 9.804632 5.011969 0.000000 5.284172 6.074870 6.105110 7.263070 5.395095 5.374055 8.002868 6.750147 7.817542 8.187788 6.932662 5.491228 7.891394 4.687946 3.451667 3.892345 2.172860 3.434226 1.095131 2.181065 8.986323 6.838002 7.672070 8.780479 9.236600 8.182898 7.063510 7.315985 5.567083 4.778206 8.877000 7.331738 8.191160 2.502531 4.357611 0.000000 6.049822 4.823100 5.743161 8.588491 6.337894 4.640992 8.693539 7.800782 8.489164 9.289363 7.443147 6.312765 9.496043 5.465303 3.956517 3.426998 3.445212 2.171411 2.184626 1.094456 9.517991 7.972308 8.038106 9.507823 10.355851 9.356230 7.202945 7.826013 6.738874 5.356277 10.401579 9.069502 9.930192 4.350194 2.531233 2.518462 0.000000 0.6608394 0.2303761 0.2022268 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= 229 230 230 230 230 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10773 LenP2D= 35091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.73D-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= 230 230 230 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -931.824436972684 -931.897581740534 -0.073144767850 -931.723717189629 0.173864550905 -930.405885390762 1.317831798867 -930.405930252075 -0.000044861313 -929.895676423771 0.510253828304 -929.058435439862 0.837240983908 -919.038503092528 10.019932347334 -931.740408754454 -12.701905661926 -930.372390160465 1.368018593988 -932.194191438079 -1.821801277614 -932.086574192964 0.107617245115 -932.214178493306 -0.127604300341 -932.310318634403 -0.096140141097 -932.311946183899 -0.001627549496 -932.312826880511 -0.000880696612 -932.312858696551 -0.000031816040 -932.312873080242 -0.000014383691 -932.312875402918 -0.000002322676 -932.312876728608 -0.000001325690 -932.312877076478 -0.000000347870 -932.312877177989 -0.000000101511 -932.312877190506 -0.000000012517 -932.312877193526 -0.000000003020 -932.312877193943 -0.000000000417 -932.312877193955 -0.000000000012 -932.312877193953 0.000000000002 -932.312877194 27 9.293167143503e+02 -5.463804734175e+03 1.958329921215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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. -6.69780277e-01 1.20089665e+00 1.86494683e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 7 7 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 -0.013256026 0.008674769 -0.060539290 0.038640271 -0.036040317 0.011909946 -0.045397664 -0.010692004 -0.021588468 -0.003893367 0.005628175 -0.005458566 0.017559228 -0.002694093 -0.017676528 0.001249349 0.003514440 0.002016284 0.001437145 -0.005239019 0.009428614 0.010139538 0.000789353 0.000770063 0.001140956 -0.013496754 -0.002708605 -0.002058988 0.001203843 0.011867409 0.000156240 -0.007808086 0.000629333 -0.003551656 0.012377503 -0.002704524 0.002362445 0.013592816 -0.004498279 -0.024282111 -0.013050140 0.043471597 -0.009087168 0.000247159 0.011737739 0.015862482 0.021871036 0.009238747 0.000757917 0.009465758 0.001203415 0.018758522 -0.003689046 0.006480468 0.001198094 0.012520333 0.000843544 0.007916003 -0.001033677 0.004030478 -0.003356321 -0.002811916 0.004763477 0.005331395 0.006595745 -0.002432493 0.003268981 -0.003213246 -0.002475773 -0.004475254 -0.000243925 -0.004925583 -0.009150169 -0.000009155 -0.002684454 -0.000552777 0.004079181 0.006563219 0.000995071 -0.006658636 -0.000365773 -0.000158819 0.003388288 0.006042976 -0.003181903 0.006582788 0.005886994 0.006663983 -0.001841729 -0.001288588 -0.009980304 -0.007622429 -0.006404306 0.003183013 0.002290757 -0.004393004 -0.003841772 0.003086898 0.003242974 -0.005459010 0.001602086 -0.001797649 -0.001341056 -0.007483231 -0.002365328 0.001194582 0.006049112 0.001580523 0.005209150 0.000067363 0.002599410 0.060539290 0.012249983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.339474742399 -932.339525819768 -0.000051077369 -932.339521942725 0.000003877044 -932.339526255624 -0.000004312899 -932.339526424314 -0.000000168689 -932.339526655661 -0.000000231347 -932.339526683750 -0.000000028089 -932.339526684341 -0.000000000592 -932.339526684413 -0.000000000072 -932.339526684403 0.000000000010 -932.339526684 10 9.279420013348e+02 -5.411546153120e+03 1.933171757092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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 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 -18.802143 -18.802043 -18.730169 -14.212323 -14.025506 -13.991897 -10.001971 -9.980632 -9.960550 -9.952881 -9.940528 -9.939070 -9.936455 -9.935867 -9.934289 -9.924158 -9.918751 -9.912082 -9.900514 -9.894220 -1.111187 -0.955936 -0.943346 -0.878987 -0.827993 -0.819051 -0.743611 -0.734966 -0.717027 -0.688734 -0.655985 -0.643525 -0.623050 -0.589023 -0.578285 -0.558304 -0.538118 -0.514354 -0.502779 -0.490147 -0.472474 -0.469813 -0.456078 -0.449214 -0.434169 -0.432517 -0.425015 -0.411661 -0.403345 -0.398034 -0.384816 -0.381811 -0.368277 -0.364298 -0.358804 -0.349463 -0.345006 -0.343670 -0.332226 -0.328235 -0.326611 -0.313903 -0.298131 -0.285099 -0.281368 -0.270205 -0.264062 -0.258820 -0.256744 -0.238215 -0.205089 -0.197668 -0.166866 -0.138834 -0.068191 -0.053682 -0.020517 0.050314 0.068620 0.072247 0.081019 0.090934 0.094029 0.100640 0.105377 0.108495 0.112868 0.116691 0.117632 0.127536 0.129676 0.132446 0.136237 0.143654 0.147684 0.159147 0.164044 0.166799 0.174684 0.181542 0.185532 0.186952 0.190395 0.196086 0.208263 0.216972 0.220489 0.227106 0.231731 0.238799 0.243034 0.247409 0.252317 0.259884 0.265062 0.271151 0.276924 0.287282 0.293276 0.302990 0.308645 0.314908 0.327885 0.332980 0.340177 0.342846 0.354055 0.358708 0.364221 0.366230 0.377296 0.384404 0.391479 0.398372 0.400945 0.412069 0.414807 0.422523 0.431571 0.445003 0.448866 0.460796 0.464207 0.476787 0.481326 0.487435 0.493713 0.505776 0.507889 0.523914 0.539208 0.547950 0.567212 0.576354 0.586693 0.592013 0.607354 0.619779 0.623028 0.628436 0.665571 0.678742 0.693605 0.704738 0.707042 0.731504 0.742317 0.780253 0.786661 0.790429 0.813588 0.830065 0.844449 0.871044 0.881369 0.901337 0.905666 0.931064 0.939167 0.948049 0.958620 0.962331 0.968297 1.000549 1.011258 1.035346 1.041669 1.067486 1.074574 1.085252 1.098086 1.111255 1.118723 1.123303 1.136658 1.146702 1.175541 1.187635 1.201271 1.222943 1.236319 1.258023 1.282153 1.300237 1.312416 1.373365 1.396723 1.460369 1.487332 1.539827 1.581172 1.625272 1.728757 1.758487 22.283303 22.467888 22.507651 22.550393 22.552560 22.571262 22.582743 22.597980 22.632393 22.640065 22.660699 22.670480 22.677765 22.754143 31.344729 31.526174 31.547813 41.458348 41.553211 41.572646 29.116320 29.116830 29.117561 22.046759 22.044932 22.048561 15.956037 15.953542 15.959490 15.953132 15.953904 15.955639 15.955663 15.954407 15.958109 15.958346 15.958177 15.958675 15.957500 15.956036 2.496346 2.792149 2.401843 1.833968 1.936169 1.638741 1.818733 1.505621 1.638157 1.499783 1.765705 1.805067 1.526196 1.542013 1.499384 1.602773 1.780894 1.367089 1.802428 1.306804 1.743410 1.672328 1.973392 1.298510 1.304500 1.480207 1.691712 1.266994 1.322147 1.224787 1.285652 1.269587 1.129025 1.500413 1.197282 1.206216 1.575559 1.283801 1.680985 1.340436 1.490469 1.320511 1.507957 1.307004 1.361588 2.354280 1.387907 1.932900 1.799139 2.514376 2.217635 2.111807 1.779002 2.483139 1.489033 1.798328 2.239511 2.628390 1.838945 1.208972 1.208178 1.574690 1.700582 1.281795 1.398081 1.428275 1.385246 1.262410 1.256894 1.346942 1.301194 1.306814 1.524250 1.491805 1.465137 1.784802 1.456209 1.586662 1.452869 1.961505 1.452617 1.249283 1.531549 1.426749 1.497146 1.883166 1.362970 1.642900 1.734760 1.626305 1.404189 1.641219 1.407700 1.610459 1.449706 1.560196 1.312481 1.734317 1.636098 1.677954 1.441298 1.613175 1.865675 1.733249 1.856233 2.163590 1.679506 1.788757 1.710513 2.485569 1.992958 1.826162 1.956173 2.327446 2.069527 2.294880 1.892300 2.046587 2.624010 2.520336 1.950122 2.375034 2.448087 2.284927 2.126031 2.400139 2.008344 2.146589 2.216808 2.658150 1.915229 2.148496 2.185340 2.004076 2.027065 3.193424 2.268928 2.067955 1.978403 2.240797 2.359197 2.481789 2.283622 2.272372 2.490207 2.420467 2.412288 2.494935 2.380635 2.341584 2.386045 2.598834 2.751360 2.787592 2.771088 2.788180 2.858391 2.920136 2.816926 2.814644 2.704196 2.898298 2.751990 2.896962 2.942357 2.765745 3.011775 2.655322 2.828920 2.704285 2.937817 2.850301 2.705779 2.753426 2.716635 2.960626 2.668370 2.803641 2.798710 2.778374 2.940744 2.948577 2.735646 2.855256 2.945819 3.850927 2.953318 3.233430 3.538543 3.360440 4.318722 4.621664 5.178547 5.321964 57.407779 57.408317 57.410163 57.402584 57.398688 57.398872 57.408678 57.410132 57.396463 57.396680 57.394146 57.385235 57.376570 57.384654 80.066928 80.072644 80.073107 105.850631 105.838604 105.843407 9.279420013348D+02 PT6296.500S 2017-06-30T05:35:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.230095 -0.203340 -0.176038 -0.045147 -0.090544 0.024678 -0.161857 -0.183371 -0.488287 -0.443898 -0.451987 -0.383741 -0.682590 0.101291 0.244449 0.203119 -0.342176 -0.385887 -0.238323 -0.203937 0.254498 0.302620 0.269646 0.221755 0.210889 0.228287 0.221844 0.220572 0.246670 0.228811 0.198650 0.247325 0.236669 0.268318 0.289263 0.246220 0.245649 0.00000 -13.99190 -10.00197 -9.98063 -9.96055 -9.95288 -9.94053 -9.93907 -9.93646 -9.93587 -9.93429 -9.92416 -9.91875 -9.91208 -9.90051 -9.89422 -1.11119 -0.95594 -0.94335 -0.87899 -0.82799 -0.81905 -0.74361 -0.73497 -0.71703 -0.68873 -0.65599 -0.64353 -0.62305 -0.58902 -0.57829 -0.55830 -0.53812 -0.51435 -0.50278 -0.49015 -0.47247 -0.46981 -0.45608 -0.44921 -0.43417 -0.43252 -0.42502 -0.41166 -0.40334 -0.39803 -0.38482 -0.38181 -0.36828 -0.36430 -0.35880 -0.34946 -0.34501 -0.34367 -0.33223 -0.32824 -0.32661 -0.31390 -0.29813 -0.28510 -0.28137 -0.27020 -0.26406 -0.25882 -0.25674 -0.23821 -0.20509 -0.19767 -0.16687 -0.13883 -0.06819 -0.05368 -0.02052 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13254 0.85916 0.97369 0.86974 1.29251 1.05614 1.01979 0.44655 0.39524 0.21828 1.13276 0.85882 0.99160 0.93120 1.09266 1.15515 1.03740 0.30032 0.33350 0.36766 1.13274 0.85883 0.98753 0.94438 0.89997 1.34431 1.04570 0.18060 0.43998 0.37246 1.15922 0.83111 0.81491 0.71287 1.00133 1.04301 1.01484 0.16596 0.18821 0.17482 1.15926 0.83095 0.82797 0.68896 0.96372 1.15075 0.95181 0.03256 0.42705 0.03852 1.15967 0.83046 0.89409 0.65541 0.94291 1.00260 0.96109 0.05085 0.17295 0.31092 1.17435 0.81413 0.72322 0.58300 0.86040 0.88466 0.86300 0.06832 0.15128 0.04765 1.17441 0.81408 0.73820 0.59636 0.75990 0.86715 0.93060 -0.00761 0.07540 0.20196 1.17429 0.81414 0.72464 0.63716 0.92922 0.86986 0.86449 0.25332 0.11231 0.07055 1.17437 0.81418 0.73144 0.63355 0.89751 0.84752 0.87428 0.15028 0.11342 0.16391 1.17430 0.81420 0.72365 0.63743 0.87422 0.88611 0.89700 0.11167 0.13714 0.16465 1.17431 0.81419 0.73274 0.64648 0.95277 0.92574 0.75668 0.16210 0.16502 0.06235 1.17428 0.81438 0.73492 0.69760 0.90303 0.87425 0.90351 0.19013 0.16112 0.19169 1.17447 0.81398 0.78390 0.28353 0.87934 0.76474 0.86282 0.08151 0.19219 0.04713 1.17437 0.81378 0.75855 0.43111 0.90217 0.91911 0.77132 -0.06347 -0.08893 0.17992 1.17437 0.81381 0.76136 0.42236 0.93634 0.77663 0.86105 -0.13630 -0.02809 0.18670 1.17439 0.81400 0.75477 0.55210 0.91490 0.92145 0.77536 0.09536 0.09432 0.21664 1.17438 0.81400 0.75509 0.57646 0.89987 0.95359 0.75993 0.12763 0.09751 0.21896 1.17444 0.81411 0.75942 0.53588 0.89786 0.94631 0.75084 0.00904 0.13336 0.20983 1.17441 0.81414 0.75543 0.54327 0.92667 0.90791 0.77320 0.12776 -0.03983 0.22545 0.51775 0.23715 0.51255 0.20100 0.51096 0.21512 0.51357 0.27067 0.51367 0.28396 0.51614 0.26872 0.51202 0.25390 0.51351 0.27866 0.51209 0.23933 0.51501 0.26214 0.51054 0.28858 0.51241 0.25239 0.51305 0.26115 0.51310 0.22961 0.50675 0.20912 0.51429 0.24548 0.51385 0.24326 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.263642 -0.201069 -0.206508 -0.106276 -0.071538 0.019053 -0.170022 -0.150450 -0.449976 -0.400471 -0.420350 -0.392380 -0.644920 0.116401 0.202070 0.231767 -0.313274 -0.377413 -0.231077 -0.208395 0.245098 0.286442 0.273927 0.215760 0.202368 0.215135 0.234072 0.207825 0.248584 0.222851 0.200881 0.235198 0.225795 0.257290 0.284132 0.240225 0.242887 0.00000 -6.74413455e-01 1.59185980e+00 1.56826279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7142 4.0461 3.9861 5.9328 -96.2555 -119.4517 -122.8666 11.6596 6.0240 -0.7902 16.6024 -6.5938 -10.0087 11.6596 6.0240 -0.7902 51.9802 61.5877 -5.0650 -0.6779 38.9937 8.5520 -1.2300 -2.9570 -8.0321 6.6516 -4837.8017 -1470.8392 -788.8399 142.1367 82.2421 149.7997 53.9589 -49.5083 56.4631 -1105.3733 -991.1775 -361.1851 27.3335 6.0600 -10.6490 0 -932.3395267 6.314E-9 3.657E-5 12.3435043,-4.9023,-7.4412044,8.6685999,4.4787234,-0.5874624 C01 [X(C14H17N3O3)] -0.6744135 1.5918598 1.5682628 @ -0.000004420 -0.000009939 -0.000170457 -0.000060401 0.000027167 -0.000003141 -0.000015617 -0.000021709 0.000023405 0.000084475 0.000066926 0.000070537 -0.000046198 0.000041224 -0.000007829 0.000100094 0.000015003 -0.000041835 -0.000030299 0.000025987 0.000022249 0.000024433 -0.000013026 -0.000045308 -0.000013652 -0.000033126 -0.000022654 -0.000001789 -0.000067197 0.000020859 0.000053159 -0.000010918 -0.000040572 -0.000035243 -0.000023655 0.000038041 -0.000052415 0.000013615 -0.000053227 0.000041034 0.000008947 0.000207886 -0.000001157 0.000022898 -0.000032242 0.000008558 -0.000019869 0.000046127 0.000001593 -0.000022004 -0.000015738 -0.000046593 0.000004514 0.000012853 -0.000008642 0.000013695 0.000006380 0.000003421 -0.000001382 -0.000006576 0.000004513 -0.000006160 0.000003689 0.000001202 -0.000002454 0.000005306 0.000006743 -0.000000479 0.000001816 0.000006263 -0.000005620 -0.000002999 -0.000008968 -0.000007574 -0.000014376 -0.000000590 0.000002347 -0.000018885 -0.000015381 0.000004456 0.000010969 -0.000004445 0.000014137 0.000009351 -0.000001919 -0.000008073 0.000001162 0.000012027 0.000003315 -0.000009391 -0.000002037 -0.000014482 0.000006733 0.000001031 -0.000013463 -0.000001799 0.000002463 -0.000005324 0.000000188 -0.000004062 -0.000002957 -0.000010088 0.000013133 0.000018188 0.000001140 -0.000003953 0.000001504 -0.000003405 -0.000006362 0.000005490 0.000011833 258.16809999999987 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,7,15,16,8,14,4,5,6,1,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:37O1O1O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s7s8;s4s7;s7;s5s11;s4;s1s5;s14;s6s15;s15;s16;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000093604 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16809999999987 0 1 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,7,15,16,8,14,4,5,6,1,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:37O1O1O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s7s8;s4s7;s7;s5s11;s4;s1s5;s14;s6s15;s15;s16;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17262.inp" -scrdir="/scratch/" chk=000093604-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 000093604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (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| 0.000569 0.000106 0.080644 0.016375 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.052354e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.0929092791 234 548 234 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,7,15,16,8,14,4,5,6,1,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:37O1O1O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s7s8;s4s7;s7;s5s11;s4;s1s5;s14;s6s15;s15;s16;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616171 0.000000 3.270742 2.277998 0.000000 4.121355 7.353075 5.195515 0.000000 2.334093 5.062595 3.104232 2.432488 0.000000 3.550358 1.290124 1.293429 6.102408 3.781351 0.000000 4.766356 6.444162 4.203018 2.389530 2.868374 5.353192 0.000000 2.831974 6.107151 3.965754 1.470168 1.507646 4.888202 2.354514 0.000000 3.669892 5.928721 3.666826 2.388401 2.453567 4.849159 1.554441 1.549826 0.000000 5.194783 7.669004 5.436084 1.488725 3.233405 6.483438 1.556123 2.411302 2.394243 0.000000 4.619186 5.535037 3.478570 3.088870 2.507198 4.438978 1.555807 2.873984 2.521857 2.591371 0.000000 3.711623 5.277033 3.389697 2.795578 1.480295 4.040242 2.583429 2.495140 2.984019 3.030173 1.557598 0.000000 4.790932 8.571876 6.470966 1.464152 3.593070 7.317314 3.732730 2.539476 3.553279 2.536393 4.544199 4.131148 0.000000 1.277005 4.276025 2.724437 3.638266 1.369860 3.040950 4.077748 2.485601 3.347209 4.565386 3.612522 2.540692 4.575616 0.000000 2.399833 3.655077 2.834803 4.850704 2.485507 2.518540 5.088798 3.882183 4.636869 5.657221 4.195660 2.985454 5.824579 1.523289 0.000000 3.273624 2.381964 2.382812 5.953472 3.524575 1.483180 5.701947 4.877647 5.277377 6.553572 4.664355 3.784913 7.052886 2.602156 1.419264 0.000000 3.245048 4.793694 4.234723 5.341988 3.286896 3.792052 6.001341 4.651472 5.678229 6.284414 5.072958 3.634565 6.104946 2.519567 1.417734 2.419780 0.000000 4.501192 2.765623 3.616143 7.213082 4.811878 2.471289 6.989531 6.223522 6.668281 7.809393 5.818857 4.898605 8.276628 3.894762 2.483305 1.413227 2.824575 0.000000 4.477436 5.003893 5.033309 6.700435 4.625456 4.279046 7.223448 6.036222 6.982325 7.568473 6.135996 4.762773 7.468234 3.829604 2.465888 2.797240 1.411328 2.441171 0.000000 4.994077 4.169174 4.789834 7.532166 5.256644 3.767785 7.661125 6.712316 7.412192 8.254488 6.465440 5.306095 8.454962 4.372339 2.862064 2.432536 2.452126 1.407496 1.416043 0.000000 5.702159 6.911762 4.731375 3.348751 3.922434 5.941988 1.103584 3.367201 2.233533 2.212091 2.195328 3.536533 4.562348 5.060830 6.022002 6.478593 7.002608 7.743496 8.176266 8.509916 0.000000 2.385508 6.340270 4.354934 2.160385 2.115812 5.167927 3.373909 1.100670 2.246556 3.324851 3.935457 3.409345 2.653030 2.551559 4.055168 5.103857 4.757480 6.438176 6.158553 6.884459 4.309274 0.000000 3.401457 4.997225 2.783825 3.359679 2.617734 4.020315 2.240479 2.220205 1.101737 3.404704 2.724673 3.199332 4.544136 3.140666 4.302753 4.684193 5.524934 6.076504 6.742266 6.980013 2.724670 2.718390 0.000000 4.298353 6.779163 4.566796 2.772859 3.420654 5.768580 2.212257 2.195425 1.105854 2.701953 3.499919 4.037642 3.584981 4.227798 5.610977 6.263755 6.629827 7.669571 7.965616 8.424027 2.546408 2.543235 1.802331 0.000000 5.904867 8.502901 6.233959 2.163414 4.174602 7.355479 2.204049 3.078444 2.817009 1.115380 3.533497 4.120594 2.701637 5.443578 6.643411 7.527129 7.304044 8.822941 8.618785 9.308483 2.440015 3.792323 3.872479 2.674257 0.000000 5.898995 8.136803 5.987605 2.156740 3.737316 6.944825 2.230204 3.256259 3.380044 1.108362 2.759866 3.141146 3.032245 5.105696 5.989171 6.891747 6.455809 8.039639 7.648997 8.372963 2.736752 4.204810 4.299525 3.790601 1.797095 0.000000 4.634382 4.703194 2.724464 3.968551 2.904703 3.738509 2.174880 3.407058 2.760410 3.526842 1.105733 2.188693 5.430356 3.685667 4.122292 4.260711 5.200832 5.401766 6.159701 6.251902 2.518447 4.354898 2.515866 3.738241 4.353873 3.814822 0.000000 5.637509 6.241444 4.361571 3.689109 3.430771 5.212154 2.204106 3.812792 3.497963 2.917722 1.107132 2.176697 5.065737 4.554860 4.943408 5.362837 5.657835 6.367128 6.599285 6.922316 2.526433 4.902153 3.777254 4.371885 3.814732 2.672357 1.788792 0.000000 4.337881 6.305173 4.483884 2.566290 2.101154 5.062910 2.961922 2.825518 3.572175 2.847112 2.189554 1.105919 3.714594 3.225537 3.641211 4.614236 3.920170 5.607094 5.025560 5.777629 3.919797 3.713951 4.041951 4.503496 3.953109 2.655345 3.083980 2.415578 0.000000 3.924832 4.668700 3.151583 3.866862 2.119107 3.492728 3.522238 3.434201 3.873502 4.107664 2.200669 1.102297 5.147015 2.654235 2.492844 3.066809 3.093324 4.005854 4.003125 4.396977 4.362547 4.223555 3.839388 4.966638 5.199385 4.118971 2.436403 2.609109 1.791571 0.000000 5.278884 9.097835 6.945839 2.169071 4.320696 7.887771 4.025891 3.006404 3.681085 2.890956 5.123477 4.951509 1.117599 5.247784 6.614799 7.777937 7.017885 9.064429 8.407432 9.340217 4.676362 2.951763 4.694070 3.367448 2.627344 3.561210 5.929395 5.685337 4.664356 6.005861 0.000000 4.334044 8.472991 6.517802 2.113005 3.575950 7.221773 4.463292 2.731297 4.034031 3.464282 5.079511 4.365768 1.103802 4.282182 5.495652 6.806979 5.627222 7.974410 6.977556 8.045595 5.392259 2.487626 4.880880 4.139771 3.754988 3.944852 5.895569 5.692285 3.979572 5.264054 1.798934 0.000000 5.708227 9.342683 7.254595 2.115605 4.292650 8.068175 4.238540 3.445957 4.398419 2.809530 4.945486 4.534702 1.106352 5.353637 6.454784 7.711723 6.576965 8.861262 7.873057 8.929038 4.998772 3.700934 5.423428 4.473228 2.933672 2.911987 5.942627 5.248125 3.873750 5.519033 1.793533 1.780999 0.000000 3.314847 5.762801 4.913799 4.880937 3.219502 4.678796 5.957424 4.399209 5.645881 5.968349 5.201111 3.667501 5.434244 2.686903 2.166928 3.412855 1.095016 3.919369 2.177290 3.444065 7.020402 4.430450 5.691734 6.523111 6.951079 6.105980 5.538647 5.764239 3.685367 3.388097 6.391176 4.859031 5.830370 0.000000 5.296165 2.407753 3.897844 8.066013 5.654087 2.643163 7.595611 7.019832 7.282410 8.555370 6.401861 5.678634 9.193242 4.759501 3.457309 2.164828 3.917257 1.093253 3.446048 2.191613 8.246007 7.255821 6.575557 8.266222 9.546345 8.801476 5.828074 6.917405 6.463010 4.764169 9.936736 8.939714 9.804631 5.011969 0.000000 5.284172 6.074871 6.105110 7.263070 5.395095 5.374054 8.002868 6.750148 7.817542 8.187788 6.932662 5.491229 7.891394 4.687946 3.451667 3.892345 2.172860 3.434225 1.095131 2.181065 8.986323 6.838002 7.672070 8.780479 9.236600 8.182898 7.063510 7.315985 5.567084 4.778207 8.877000 7.331739 8.191160 2.502531 4.357611 0.000000 6.049822 4.823100 5.743161 8.588491 6.337894 4.640992 8.693539 7.800783 8.489164 9.289363 7.443148 6.312765 9.496043 5.465303 3.956517 3.426998 3.445213 2.171411 2.184627 1.094456 9.517991 7.972309 8.038106 9.507823 10.355851 9.356230 7.202945 7.826013 6.738874 5.356278 10.401580 9.069503 9.930192 4.350195 2.531233 2.518462 0.000000 C14H17N3O3 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 0 258.16809999999987 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,7,15,16,8,14,4,5,6,1,2,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:37O1O1O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s7s8;s4s7;s7;s5s11;s4;s1s5;s14;s6s15;s15;s16;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6608394 0.2303762 0.2022268 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10773 LenP2D= 35091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.73D-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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -931.847474258126 -931.915233722322 -0.067759464196 -931.733292785641 0.181940936681 -930.104331677426 1.628961108215 -930.104319005527 0.000012671899 -929.351456068664 0.752862936863 -928.637919170578 0.713536898086 -917.903252300082 10.734666870496 -931.749772874743 -13.846520574661 -930.150120594421 1.599652280322 -932.152483638995 -2.002363044573 -931.999617836319 0.152865802676 -932.152831989457 -0.153214153139 -932.335894085776 -0.183062096319 -932.338055107467 -0.002161021690 -932.339432010194 -0.001376902727 -932.339498306140 -0.000066295946 -932.339545027867 -0.000046721726 -932.339566883715 -0.000021855848 -932.339571386252 -0.000004502537 -932.339572412884 -0.000001026632 -932.339572560516 -0.000000147631 -932.339572591142 -0.000000030626 -932.339572594533 -0.000000003391 -932.339572595180 -0.000000000648 -932.339572595255 -0.000000000075 -932.339572595275 -0.000000000020 -932.339572595 27 9.279416796353e+02 -5.411545793550e+03 1.933171632041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501037. 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. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 6.28D+02 1.24D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 9.24D+02 1.27D+01. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.54D+00 1.09D-01. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.05D-03 2.23D-03. 78 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.04D-07 3.62D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.41D-11 4.48D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.29D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 535 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.176 -2.246 178.739 -9.270 6.858 131.673 453.392 16.128 360.776 -17.619 25.140 262.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3523.600S 2017-06-30T05:50:51.000+02:00 -18.80215 -18.80204 -18.73016 -14.21232 -14.02551 -13.99190 -10.00198 -9.98062 -9.96056 -9.95288 -9.94053 -9.93908 -9.93646 -9.93587 -9.93428 -9.92417 -9.91874 -9.91209 -9.90053 -9.89423 -1.11119 -0.95594 -0.94334 -0.87899 -0.82799 -0.81905 -0.74361 -0.73497 -0.71703 -0.68874 -0.65599 -0.64353 -0.62305 -0.58902 -0.57829 -0.55830 -0.53812 -0.51436 -0.50278 -0.49015 -0.47247 -0.46981 -0.45608 -0.44922 -0.43417 -0.43252 -0.42502 -0.41166 -0.40335 -0.39804 -0.38482 -0.38181 -0.36828 -0.36430 -0.35881 -0.34947 -0.34501 -0.34367 -0.33222 -0.32824 -0.32661 -0.31390 -0.29814 -0.28510 -0.28137 -0.27020 -0.26406 -0.25882 -0.25675 -0.23822 -0.20509 -0.19766 -0.16687 -0.13883 -0.06819 -0.05368 -0.02052 0.05031 0.06862 0.07224 0.08101 0.09093 0.09403 0.10064 0.10537 0.10849 0.11287 0.11669 0.11763 0.12753 0.12967 0.13244 0.13623 0.14366 0.14768 0.15915 0.16406 0.16680 0.17467 0.18155 0.18552 0.18696 0.19041 0.19609 0.20826 0.21697 0.22048 0.22710 0.23172 0.23879 0.24304 0.24740 0.25231 0.25989 0.26502 0.27114 0.27696 0.28728 0.29327 0.30300 0.30863 0.31490 0.32789 0.33298 0.34016 0.34284 0.35407 0.35869 0.36424 0.36623 0.37729 0.38438 0.39147 0.39837 0.40096 0.41206 0.41482 0.42249 0.43156 0.44499 0.44884 0.46079 0.46422 0.47679 0.48132 0.48743 0.49372 0.50577 0.50791 0.52388 0.53921 0.54793 0.56719 0.57633 0.58668 0.59202 0.60731 0.61981 0.62302 0.62847 0.66558 0.67875 0.69360 0.70474 0.70704 0.73145 0.74227 0.78025 0.78664 0.79042 0.81359 0.83004 0.84445 0.87102 0.88138 0.90135 0.90567 0.93106 0.93917 0.94804 0.95859 0.96231 0.96830 1.00053 1.01123 1.03535 1.04167 1.06749 1.07459 1.08525 1.09812 1.11128 1.11872 1.12330 1.13667 1.14673 1.17555 1.18764 1.20126 1.22294 1.23632 1.25805 1.28215 1.30024 1.31242 1.37338 1.39670 1.46038 1.48733 1.53984 1.58117 1.62525 1.72875 1.75850 22.28330 22.46788 22.50765 22.55039 22.55256 22.57126 22.58273 22.59797 22.63238 22.64006 22.66070 22.67047 22.67776 22.75414 31.34474 31.52617 31.54781 41.45834 41.55321 41.57265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.263634 -0.201090 -0.206523 -0.106139 -0.071371 0.019093 -0.170201 -0.150831 -0.449937 -0.400574 -0.420144 -0.392440 -0.644791 0.116381 0.201748 0.232023 -0.313218 -0.377573 -0.231060 -0.208338 0.245150 0.286485 0.273963 0.215786 0.202414 0.215149 0.234045 0.207813 0.248535 0.222902 0.200874 0.235180 0.225776 0.257314 0.284155 0.240218 0.242857 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 O O O N N N C C C C C C C C C C C C C C -0.263634 -0.201090 -0.206523 -0.106139 -0.071371 0.019093 0.074949 0.135654 0.039813 0.016989 0.021715 0.078996 0.017040 0.116381 0.201748 0.232023 -0.055905 -0.093418 0.009159 0.034519 0.00000 -6.95151140e-01 -1.33347697e+00 -1.78503597e+00 2.46175878e+02 -2.24616534e+00 1.78738970e+02 -9.27040305e+00 6.85767356e+00 1.31673484e+02 -6.3336 -0.0008 -0.0007 -0.0005 6.7340 10.5780 27.9761 41.1769 49.7492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8659 41.1060 49.7321 70.4935 77.5174 82.9854 130.2844 144.7306 156.5854 194.4515 209.0540 234.2537 266.6582 288.9022 313.3096 334.7638 375.3429 388.3803 393.5287 414.7874 453.1376 463.4686 516.3664 531.7274 572.9917 619.1826 627.7732 652.3592 666.8778 699.3353 706.2875 750.2845 756.4576 783.0436 788.0334 804.7917 836.7474 847.8603 888.8513 891.4093 924.1112 931.6372 956.5642 972.0375 992.9839 998.8737 1011.2501 1026.8695 1033.9153 1058.0284 1076.7153 1083.7201 1098.9833 1111.9848 1134.2990 1139.6641 1144.1812 1167.1723 1175.1193 1181.5051 1201.3864 1215.0930 1223.4267 1233.2086 1262.7886 1271.6008 1293.2509 1302.2860 1314.3425 1314.7971 1343.4653 1348.5548 1357.3613 1366.8844 1382.0255 1413.0821 1427.6261 1441.0970 1455.5441 1459.5988 1466.5599 1467.0396 1469.9484 1485.0975 1498.4329 1555.4877 1574.7096 1606.2438 2874.8317 2902.4366 2989.5938 2992.9673 3003.9537 3010.4275 3011.6236 3046.8381 3056.3246 3075.8691 3083.2831 3088.2359 3095.8039 3140.1262 3154.1450 3167.8763 3184.2451 5.8684 4.6522 7.1037 4.5166 5.8061 3.1400 4.0064 7.1912 1.3700 2.5698 4.7473 3.5246 5.3401 2.5475 2.7544 6.3860 2.2573 5.0424 2.9780 3.9672 3.5993 4.1025 3.6923 4.6694 3.6107 5.6440 4.8676 6.7936 5.3054 6.0118 5.7877 2.2696 3.3960 1.7245 4.4345 2.8066 4.6815 3.5675 2.0960 1.5443 2.3405 2.1285 1.6781 1.3894 1.9598 1.3435 2.1916 2.2189 2.6352 3.4088 1.5111 1.5087 1.7796 1.3368 2.0408 1.5811 1.4761 1.7707 1.0993 1.6602 2.0671 8.7872 2.0406 1.6060 1.5995 1.8815 1.3550 1.7965 1.5494 1.4041 1.5289 1.5011 1.4951 7.0053 5.5297 3.4968 2.4756 1.1619 1.0889 1.1073 1.2687 1.8450 1.0947 1.0645 1.0815 10.0067 6.4742 7.0418 1.0552 1.0680 1.0882 1.0658 1.0647 1.0649 1.0754 1.0875 1.1004 1.0975 1.1005 1.0905 1.1031 1.0866 1.0914 1.0961 1.0979 0.0027 0.0046 0.0104 0.0132 0.0206 0.0127 0.0401 0.0888 0.0198 0.0572 0.1222 0.1140 0.2237 0.1253 0.1593 0.4217 0.1874 0.4481 0.2717 0.4021 0.4354 0.5192 0.5800 0.7778 0.6985 1.2749 1.1302 1.7034 1.3901 1.7323 1.7010 0.7528 1.1449 0.6230 1.6225 1.0710 1.9312 1.5110 0.9756 0.7230 1.1776 1.0885 0.9047 0.7735 1.1385 0.7898 1.3204 1.3785 1.6597 2.2482 1.0321 1.0440 1.2663 0.9739 1.5471 1.2099 1.1386 1.4213 0.8944 1.3655 1.7578 7.6440 1.7996 1.4390 1.5027 1.7925 1.3353 1.7951 1.5770 1.4301 1.6258 1.6084 1.6229 7.7116 6.2228 4.1139 2.9728 1.4216 1.3593 1.3899 1.6077 2.3396 1.3937 1.3833 1.4307 14.2650 9.4589 10.7043 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