Gaussian 09 GINC-KIMIK2110 CBGUSER 000154355 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.21209999999985 0 1 AuxInfo=1/0/N:20,21,22,19,17,18,15,12,14,10,9,16,11,7,5,8,6,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:41O1NNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s2;s3s9;s7;s5;s1s3s8;s8;s7;s4s11;s12s14;s11;s15;s2;s2;s18s19;s9;s9;s10;s10;s12;s3;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31788.inp" -scrdir="/scratch/" chk=000154355.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 000154355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 21 22 13 9 20 21 10 13 28 6 16 6 7 12 8 11 15 13 14 10 23 24 25 26 16 18 17 27 17 29 19 30 31 32 22 33 22 34 35 36 37 38 39 40 41 1.2409 1.4572 1.4643 1.4643 1.4453 1.3971 1.0163 1.3401 1.3485 1.4152 1.4352 1.4173 1.3921 1.4105 1.4176 1.4601 1.3935 1.5215 1.0987 1.0978 1.0961 1.0936 1.3873 1.4058 1.3942 1.0868 1.3845 1.0868 1.3983 1.0871 1.0869 1.0857 1.3909 1.088 1.3878 1.0861 1.0958 1.0961 1.0958 1.0943 1.097 1.0961 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 9 20 10 10 13 6 6 6 7 4 4 5 5 5 11 6 6 13 2 2 2 10 10 23 3 3 3 9 9 25 7 7 16 5 5 17 1 1 3 8 8 17 7 7 19 4 4 11 12 12 14 11 11 22 15 15 22 2 2 2 35 35 36 2 2 2 38 38 39 18 18 19 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 20 21 21 13 28 28 16 7 12 12 5 8 8 11 15 15 13 14 14 10 23 24 23 24 24 9 25 26 25 26 26 16 18 18 17 27 27 3 8 8 17 29 29 19 30 30 11 31 31 14 32 32 22 33 33 22 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 41 41 110.6489 110.6588 110.2441 123.3519 117.8413 118.8067 118.4191 117.93 117.8612 124.2088 122.6404 118.0161 119.3434 118.6357 124.7641 116.6002 120.7591 121.9049 117.336 110.3375 111.5455 109.6405 109.8693 108.7553 106.5867 111.2291 108.8911 104.6003 110.9686 112.4913 108.4031 117.7833 121.2154 121.0013 121.7547 121.156 117.0893 122.9311 120.2694 116.79 119.6028 120.8921 119.5051 121.9836 121.0488 116.9676 124.5915 114.0257 121.3829 119.533 120.1445 120.3226 120.5701 120.5883 118.8416 120.057 119.8808 120.0623 110.5527 112.1612 110.6199 108.3722 106.5302 108.4056 111.9375 110.2957 112.4969 104.8034 109.362 107.577 119.5736 120.1924 120.234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 21 9 9 9 21 21 21 9 9 9 20 20 20 13 13 13 28 28 28 10 10 28 28 16 16 6 6 7 7 12 12 6 6 12 12 6 6 7 7 4 4 5 5 5 5 15 15 5 5 11 11 6 6 14 14 6 6 13 13 2 2 2 23 23 23 24 24 24 7 7 18 18 7 7 16 16 5 5 27 27 8 8 29 29 7 7 30 30 11 11 33 33 15 15 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 9 9 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 10 10 13 13 13 13 6 6 16 16 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 10 23 24 10 23 24 35 36 37 35 36 37 38 39 40 38 39 40 9 25 26 9 25 26 1 8 1 8 5 8 11 31 4 8 4 8 11 15 11 15 17 27 17 27 13 14 13 14 16 18 16 18 19 30 19 30 1 3 1 3 17 29 17 29 3 25 26 3 25 26 3 25 26 4 31 4 31 22 33 22 33 14 32 14 32 12 32 12 32 22 34 22 34 19 41 19 41 18 41 18 41 -178.3984 59.1867 -58.6386 59.1032 -63.3117 178.863 58.885 -62.1911 176.643 -178.375 60.5489 -60.617 -72.2471 171.4811 51.3711 165.0186 48.7469 -71.3631 -89.9916 32.6033 148.3216 89.8647 -147.5405 -31.8221 -0.0066 -178.8815 -179.8616 1.2635 0.0007 -179.9948 0.0145 -179.9969 -0.0115 179.984 179.9946 -0.01 0.008 -179.975 -179.9985 0.0186 0.0032 -179.9923 -179.9903 0.0142 -0.0157 -179.9978 179.9886 0.0065 0.0054 -180.0 179.9897 -0.0157 179.9792 -0.0084 -0.004 -179.9916 91.1011 -89.9922 -88.916 89.9906 0.0042 -179.9876 -179.9785 0.0298 178.7888 57.3999 -64.2412 -57.817 -179.2059 59.153 58.4957 -62.8932 175.4657 -0.0174 179.9947 179.9879 0.0001 0.0191 -179.9963 -179.9865 -0.0019 0.0074 179.9987 -179.9969 -0.0056 -0.011 179.9977 179.9808 -0.0104 0.0207 -179.9917 -179.9912 -0.0036 -0.0021 179.9933 -179.9869 0.0084 -0.0174 179.9872 179.995 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 12149 LenP2D= 38286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.81D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00219 0.00407 0.00615 0.00825 0.00894 0.01139 0.01296 0.01824 0.01871 0.01921 0.01965 0.01975 0.02005 0.02022 0.02086 0.02090 0.02108 0.02174 0.02178 0.02196 0.02218 0.02230 0.02258 0.02265 0.02312 0.02349 0.02379 0.04402 0.04452 0.04682 0.05627 0.05746 0.06134 0.07023 0.07096 0.07458 0.07567 0.09230 0.09453 0.12437 0.12926 0.14683 0.15566 0.15935 0.15994 0.16000 0.16000 0.16001 0.16003 0.16021 0.16038 0.16059 0.16102 0.16319 0.16417 0.16512 0.18438 0.19463 0.21716 0.22005 0.22049 0.22178 0.23058 0.23418 0.23690 0.24417 0.24549 0.24587 0.24919 0.25058 0.25771 0.27038 0.30370 0.33709 0.33940 0.33977 0.34108 0.34145 0.34150 0.34171 0.34245 0.34418 0.34486 0.35004 0.35042 0.35156 0.35166 0.35209 0.35229 0.35280 0.35316 0.35426 0.36582 0.37069 0.37201 0.38659 0.38983 0.39782 0.40020 0.40637 0.40852 0.43333 0.43588 0.44341 0.45353 0.45539 0.46153 0.46602 0.47212 0.47488 0.48769 0.49969 0.51867 0.54242 0.84224 0.86446 RFO step: Lambda=-5.29161588D-07. 1 2 3 0.00185610 0.00000138 0.00000000 0.00000556 0.00000552 0.00000552 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.41690 2.79579 2.78913 2.78719 2.77464 2.59183 1.97076 2.66299 2.51070 2.73290 2.76613 2.69366 2.72408 2.71916 2.69900 2.88176 2.65770 2.93238 2.11697 2.08610 2.08645 2.08773 2.72791 2.69692 2.64653 2.06787 2.67806 2.06935 2.64957 2.06696 2.07492 2.06938 2.64402 2.07224 2.69457 2.07022 2.08612 2.11749 2.08941 2.08626 2.08820 2.11908 2.06908 1.97619 1.97738 1.95650 2.11847 2.15240 2.01231 2.08689 2.07156 2.07405 2.13758 2.11299 2.07386 2.09633 2.06262 2.16354 2.05702 2.20126 2.07149 2.01043 1.95082 1.95873 1.89884 1.90716 1.86939 1.87519 1.95909 1.91327 1.88465 1.88003 1.93359 1.89228 2.06295 2.10591 2.11433 2.10577 2.09712 2.08030 2.14846 2.09714 2.03756 2.11906 2.03970 2.12442 2.10913 2.09895 2.07510 2.16936 2.03825 2.07558 2.09966 2.09367 2.08985 2.09908 2.07737 2.10674 2.10983 2.08755 2.08581 1.91287 1.98432 1.91302 1.88572 1.88452 1.88060 1.92734 1.91478 1.97381 1.87737 1.88229 1.88523 2.08540 2.10439 2.09340 -2.65373 1.47968 -0.59300 1.37644 -0.77333 -2.84602 0.96757 -1.14461 3.03288 -3.05197 1.11904 -0.98666 -0.97959 -3.04593 1.13144 3.04056 0.97423 -1.13159 -1.34265 0.74589 2.80417 1.79291 -2.40174 -0.34345 0.00410 -3.13060 -3.13191 0.01657 -0.00053 3.14103 -0.00006 -3.14157 0.00059 -3.14096 -3.14096 0.00067 -0.00009 3.14107 3.14147 -0.00056 0.00034 -3.14134 -3.14121 0.00029 -0.00200 3.13986 3.13955 -0.00177 -0.00045 3.14100 3.14155 -0.00018 -3.14092 0.00035 0.00024 3.14151 3.13846 -0.00981 -0.00339 3.13152 0.00191 -3.14039 -3.13945 0.00144 -3.09642 1.07894 -0.98805 -0.91768 -3.02551 1.19069 1.10851 -0.99932 -3.06630 0.00056 -3.14112 -3.14090 0.00061 -0.00003 -3.14128 3.14142 0.00018 -0.00024 3.14141 3.14145 -0.00009 -0.00092 3.14061 3.14141 -0.00025 -0.00009 3.14137 -3.14136 0.00010 0.00019 -3.14126 3.14143 -0.00002 -0.00013 3.14132 3.14159 -0.00014 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00008 0.00012 -0.00007 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00013 0.00002 0.00006 0.00005 0.00003 -0.00002 0.00013 -0.00005 -0.00003 0.00000 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00012 0.00000 0.00005 0.00001 0.00003 0.00002 0.00003 -0.00009 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00004 0.00003 0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00002 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-0.00016 0.00040 0.00037 0.00052 0.00049 0.00007 0.00017 -0.00004 0.00007 0.00048 0.00046 0.00046 0.00053 0.00051 0.00051 0.00050 0.00047 0.00047 -0.00002 -0.00024 0.00005 -0.00017 -0.00002 -0.00001 -0.00009 -0.00008 -0.00005 -0.00005 0.00010 0.00010 -0.00002 -0.00002 -0.00013 -0.00013 0.00000 -0.00004 0.00010 0.00006 -0.00005 -0.00002 -0.00006 -0.00003 0.00006 0.00003 0.00010 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00004 0.00001 0.00000 0.00004 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00026 0.00016 -0.00010 -0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00014 -0.00005 0.00011 -0.00001 0.00015 -0.00004 0.00015 -0.00012 0.00005 0.00019 -0.00024 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00008 -0.00005 -0.00003 0.00001 -0.00003 0.00001 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 0.00000 0.00000 0.00010 -0.00028 -0.00002 0.00012 0.00007 0.00002 0.00009 0.00003 -0.00019 0.00005 0.00007 -0.00004 0.00000 0.00000 0.00000 -0.00012 0.00005 0.00005 0.00029 0.00046 0.00046 -0.00032 -0.00036 -0.00018 -0.00061 -0.00066 -0.00048 0.00137 0.00124 0.00139 0.00165 0.00151 0.00167 -0.00244 -0.00218 -0.00227 -0.00245 -0.00220 -0.00228 -0.00006 0.00003 -0.00005 0.00004 0.00000 -0.00002 -0.00007 0.00007 0.00008 0.00011 0.00004 0.00006 -0.00009 -0.00014 -0.00005 -0.00010 -0.00001 -0.00002 -0.00005 -0.00007 -0.00013 -0.00006 -0.00015 -0.00008 0.00002 -0.00001 0.00007 0.00004 0.00002 -0.00002 -0.00003 -0.00007 0.00032 0.00023 0.00025 0.00016 0.00005 0.00005 0.00011 0.00012 0.00077 0.00070 0.00077 0.00060 0.00053 0.00059 0.00063 0.00056 0.00062 0.00006 -0.00008 0.00009 -0.00005 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00005 0.00003 2.41690 2.79579 2.78911 2.78718 2.77464 2.59189 1.97075 2.66301 2.51070 2.73293 2.76614 2.69365 2.72412 2.71917 2.69901 2.88180 2.65771 2.93242 2.11697 2.08609 2.08645 2.08773 2.72791 2.69692 2.64653 2.06787 2.67806 2.06936 2.64957 2.06697 2.07493 2.06938 2.64402 2.07224 2.69458 2.07023 2.08612 2.11748 2.08940 2.08627 2.08820 2.11909 2.06909 1.97618 1.97733 1.95624 2.11863 2.15229 2.01224 2.08691 2.07156 2.07405 2.13757 2.11297 2.07388 2.09634 2.06262 2.16354 2.05702 2.20129 2.07147 2.01043 1.95068 1.95868 1.89895 1.90714 1.86954 1.87515 1.95925 1.91315 1.88469 1.88022 1.93335 1.89224 2.06295 2.10591 2.11433 2.10576 2.09711 2.08031 2.14854 2.09709 2.03753 2.11908 2.03967 2.12444 2.10914 2.09895 2.07510 2.16935 2.03825 2.07558 2.09967 2.09367 2.08985 2.09908 2.07736 2.10674 2.10983 2.08754 2.08581 1.91298 1.98404 1.91300 1.88585 1.88460 1.88062 1.92743 1.91481 1.97362 1.87742 1.88236 1.88519 2.08540 2.10439 2.09340 -2.65385 1.47973 -0.59295 1.37673 -0.77288 -2.84555 0.96725 -1.14497 3.03270 -3.05258 1.11838 -0.98714 -0.97822 -3.04469 1.13283 3.04221 0.97574 -1.12992 -1.34509 0.74371 2.80190 1.79046 -2.40393 -0.34574 0.00404 -3.13057 -3.13197 0.01661 -0.00053 3.14100 -0.00014 -3.14150 0.00068 -3.14085 -3.14092 0.00073 -0.00018 3.14093 3.14142 -0.00066 0.00033 -3.14136 -3.14127 0.00022 -0.00213 3.13980 3.13940 -0.00186 -0.00043 3.14099 -3.14157 -0.00014 -3.14090 0.00033 0.00021 3.14144 3.13877 -0.00958 -0.00315 3.13168 0.00196 -3.14033 -3.13934 0.00156 -3.09565 1.07964 -0.98728 -0.91709 -3.02498 1.19128 1.10914 -0.99876 -3.06568 0.00062 -3.14120 -3.14080 0.00056 -0.00005 -3.14128 3.14137 0.00014 -0.00026 3.14143 3.14143 -0.00006 -0.00092 3.14058 3.14141 -0.00028 -0.00009 3.14135 -3.14132 0.00012 0.00017 -3.14126 3.14140 -0.00004 -0.00011 3.14133 -3.14155 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000027 0.008408 0.001856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.307754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 21 22 13 9 20 21 10 13 28 6 16 6 7 12 8 11 15 13 14 10 23 24 25 26 16 18 17 27 17 29 19 30 31 32 22 33 22 34 35 36 37 38 39 40 41 1.279 1.4795 1.4759 1.4749 1.4683 1.3715 1.0429 1.4092 1.3286 1.4462 1.4638 1.4254 1.4415 1.4389 1.4282 1.525 1.4064 1.5517 1.1203 1.1039 1.1041 1.1048 1.4435 1.4271 1.4005 1.0943 1.4172 1.0951 1.4021 1.0938 1.098 1.0951 1.3992 1.0966 1.4259 1.0955 1.1039 1.1205 1.1057 1.104 1.105 1.1214 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 9 20 10 10 13 6 6 6 7 4 4 5 5 5 11 6 6 13 2 2 2 10 10 23 3 3 3 9 9 25 7 7 16 5 5 17 1 1 3 8 8 17 7 7 19 4 4 11 12 12 14 11 11 22 15 15 22 2 2 2 35 35 36 2 2 2 38 38 39 18 18 19 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 20 21 21 13 28 28 16 7 12 12 5 8 8 11 15 15 13 14 14 10 23 24 23 24 24 9 25 26 25 26 26 16 18 18 17 27 27 3 8 8 17 29 29 19 30 30 11 31 31 14 32 32 22 33 33 22 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 41 41 113.2273 113.2953 112.0993 121.3794 123.3232 115.2966 119.5699 118.6914 118.8344 122.4741 121.0656 118.8233 120.1111 118.1795 123.9618 117.8586 126.1231 118.6878 115.1891 111.774 112.2268 108.7957 109.2719 107.1079 107.4402 112.2477 109.6225 107.9824 107.7178 110.7864 108.4197 118.1985 120.6596 121.1419 120.6515 120.1561 119.1924 123.0977 120.1574 116.7437 121.4134 116.8661 121.7205 120.8445 120.2608 118.8947 124.295 116.7832 118.9218 120.3016 119.9586 119.7398 120.2684 119.0244 120.7072 120.8844 119.6076 119.508 109.5996 113.6933 109.6079 108.0439 107.9753 107.7505 110.4283 109.7087 113.091 107.5652 107.8475 108.0156 119.4845 120.5726 119.9429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 20 21 21 21 9 9 9 21 21 21 9 9 9 20 20 20 13 13 13 28 28 28 10 10 28 28 16 16 6 6 7 7 12 12 6 6 12 12 6 6 7 7 4 4 5 5 5 5 15 15 5 5 11 11 6 6 14 14 6 6 13 13 2 2 2 23 23 23 24 24 24 7 7 18 18 7 7 16 16 5 5 27 27 8 8 29 29 7 7 30 30 11 11 33 33 15 15 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 9 9 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 10 10 13 13 13 13 6 6 16 16 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 10 23 24 10 23 24 35 36 37 35 36 37 38 39 40 38 39 40 9 25 26 9 25 26 1 8 1 8 5 8 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179.9905 -0.0013 -0.0076 179.9842 -180.0 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:20,21,22,19,17,18,15,12,14,10,9,16,11,7,5,8,6,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:41O1NNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s2;s3s9;s7;s5;s1s3s8;s8;s7;s4s11;s12s14;s11;s15;s2;s2;s18s19;s9;s9;s10;s10;s12;s3;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579511 0.000000 2.318756 3.724449 0.000000 3.339502 5.876466 3.388340 0.000000 4.504392 7.841114 4.547768 2.417558 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0.97336 0.85100 1.27151 1.04889 1.07189 0.40719 0.38262 0.22791 1.15938 0.83089 0.83656 0.72354 0.93790 0.98371 1.10068 0.09311 0.13220 0.24069 1.15917 0.83115 0.82678 0.68748 0.97330 1.16406 0.97654 0.12045 0.48153 0.13810 1.15968 0.83029 0.88375 0.74926 1.15956 0.94791 0.84420 0.25722 -0.11771 0.26512 1.17425 0.81369 0.75298 0.41285 0.92292 0.92801 0.79394 -0.16837 -0.12516 0.19381 1.17422 0.81362 0.76381 0.36723 0.94032 0.89782 0.81242 0.11912 0.09269 0.21192 1.17428 0.81368 0.75359 0.43713 0.92894 0.92632 0.78097 -0.10037 -0.15340 0.18863 1.17424 0.81368 0.75990 0.37066 0.92761 0.94086 0.78632 -0.10712 -0.12727 0.20599 1.17431 0.81416 0.73772 0.58953 0.81345 0.88765 0.95368 0.04708 0.06441 0.26765 1.17425 0.81421 0.73486 0.63030 0.78043 0.91052 0.97489 0.07278 0.10595 0.20862 1.17422 0.81373 0.75693 0.38909 0.93987 0.93500 0.79743 -0.07923 -0.29199 0.18241 1.17433 0.81397 0.74964 0.56269 0.94222 0.91511 0.77507 0.17320 0.06577 0.23732 1.17444 0.81379 0.78935 0.25442 0.91076 0.75589 0.85569 0.12869 0.16048 0.05210 1.17434 0.81395 0.75338 0.55227 0.93805 0.93320 0.76860 0.14121 0.09923 0.22543 1.17434 0.81397 0.75110 0.54559 0.91560 0.94362 0.76954 0.05707 0.17346 0.23379 1.17435 0.81390 0.76413 0.54429 0.91490 0.93833 0.75927 0.21599 0.26144 0.21697 1.17436 0.81405 0.75439 0.51888 0.92309 0.94442 0.76556 -0.02246 0.15160 0.22905 1.17435 0.81395 0.75316 0.56197 0.92707 0.93863 0.76311 0.07610 0.16182 0.23308 1.17438 0.81406 0.75643 0.51917 0.94397 0.92227 0.75849 0.15369 -0.02404 0.22932 1.17426 0.81429 0.73625 0.67362 0.94957 0.80376 0.94423 0.23852 0.09305 0.21025 1.17424 0.81431 0.73461 0.68532 0.91020 0.94418 0.84769 0.19210 0.21725 0.13562 1.17436 0.81409 0.75541 0.52098 0.93232 0.93635 0.76475 0.05133 0.07201 0.22091 0.51971 0.31192 0.51679 0.20872 0.51065 0.22517 0.52326 0.25376 0.52176 0.24998 0.49945 0.19585 0.51864 0.21999 0.52151 0.24853 0.52162 0.21335 0.51992 0.24090 0.51838 0.23775 0.51964 0.24163 0.51666 0.24715 0.51843 0.29323 0.51716 0.25553 0.51974 0.23921 0.51652 0.25829 0.51777 0.29258 0.51986 0.23988 -3.3038 -0.9681 5.0543 6.1154 -108.9296 -112.4833 -137.8334 -1.8540 11.3015 7.1501 10.8192 7.2655 -18.0846 -1.8540 11.3015 7.1501 -143.1329 19.1206 0.8804 -43.0797 -30.6772 62.1487 -17.5860 -1.6562 -1.7668 4.1306 -9044.9479 -2166.9182 -439.5440 57.6369 86.8894 127.9234 40.1329 0.6202 5.9971 -1839.8537 -1818.7062 -507.5761 37.1268 -23.6202 4.0627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:20,21,22,19,17,18,15,12,14,10,9,16,11,7,5,8,6,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:41O1NNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s2;s3s9;s7;s5;s1s3s8;s8;s7;s4s11;s12s14;s11;s15;s2;s2;s18s19;s9;s9;s10;s10;s12;s3;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.458416 0.000000 2.330806 3.810725 0.000000 4.294093 6.217915 2.686355 0.000000 4.933661 8.105417 4.435268 2.486072 0.000000 3.775991 6.688312 2.992594 1.409194 1.446191 0.000000 6.245739 8.976080 5.356150 2.877139 1.463774 2.503341 0.000000 2.433295 5.991162 2.467590 2.454082 2.502233 1.441523 3.828217 0.000000 3.296879 1.479467 2.507792 4.882595 6.661786 5.262445 7.565926 4.574357 0.000000 2.840324 2.509971 1.468278 4.011824 5.902907 4.459041 6.783421 3.847765 1.551750 0.000000 6.530830 8.574642 5.137534 2.451595 2.490463 2.837587 1.438916 4.278819 7.251916 6.441853 0.000000 5.072697 8.786640 5.211413 3.770293 1.425422 2.472180 2.532789 2.856825 7.333784 6.652911 3.816464 0.000000 1.278970 4.564789 1.371537 3.019909 3.945253 2.644871 5.147893 1.524960 3.216479 2.476718 5.305987 4.376250 0.000000 2.771085 6.920453 3.707939 3.729696 2.842221 2.449968 4.305535 1.406395 5.540935 4.951643 5.122084 2.443871 2.475691 0.000000 7.485507 10.381561 6.762071 4.303358 2.553108 3.841356 1.428250 5.052601 8.958234 8.199769 2.455824 3.027041 6.459877 5.258749 0.000000 5.622524 7.221745 3.911718 1.328607 2.812336 2.366198 2.473321 3.669563 5.955431 5.116069 1.443545 4.235537 4.348447 4.815633 3.768464 0.000000 4.187156 8.272250 4.924115 4.246615 2.455330 2.837558 3.809165 2.462510 6.859066 6.259118 4.944638 1.400482 3.809438 1.417169 4.426842 5.047676 0.000000 7.928071 9.664507 6.397700 3.736900 3.808890 4.263842 2.490298 5.704537 8.406790 7.614113 1.427148 5.020120 6.686395 6.529260 2.834297 2.500286 6.250742 0.000000 8.703801 11.271607 7.735916 5.120002 3.825740 4.962314 2.461545 6.279088 9.889453 9.122563 2.820338 4.428008 7.607102 6.611620 1.402093 4.263724 5.826991 2.440233 0.000000 5.080306 1.475942 4.935742 7.336172 9.019425 7.656619 9.968441 6.832245 2.467705 3.784676 9.670382 9.563810 5.430966 7.577356 11.337756 8.376779 8.925874 10.791144 12.280590 0.000000 5.640006 1.474916 4.458910 6.523532 8.678294 7.261720 9.352425 6.818097 2.467813 3.180987 8.732514 9.539085 5.492823 7.910768 10.765965 7.322380 9.204104 9.661625 11.506738 2.447801 0.000000 8.907448 10.954567 7.587518 4.901207 4.328685 5.142662 2.866299 6.563067 9.651462 8.872343 2.450994 5.268758 7.713936 7.167137 2.459986 3.776383 6.622214 1.399156 1.425905 12.038579 11.010740 0.000000 3.869085 2.167412 2.712203 4.571841 6.423925 5.081485 7.192434 4.628103 1.120253 2.193260 6.787241 7.199244 3.516947 5.679128 8.563589 5.509079 6.883970 7.862521 9.412688 2.972507 2.661345 9.108309 0.000000 2.700522 2.111841 2.756374 5.158418 6.575434 5.245637 7.632040 4.323176 1.103916 2.152764 7.521763 7.045316 2.966498 5.052449 8.976196 6.337320 6.396435 8.766408 10.014861 2.534532 3.388908 9.929556 1.793009 0.000000 2.636364 2.750595 2.112748 4.716281 6.372912 4.965719 7.366091 4.141028 2.160967 1.104104 7.146358 6.968996 2.680067 5.049625 8.755639 5.879350 6.412689 8.364569 9.747968 3.899760 3.632705 9.582364 3.087088 2.431894 0.000000 3.874894 2.757848 2.092357 4.133835 6.306726 4.875504 6.995090 4.540785 2.201193 1.104780 6.440594 7.220729 3.341484 5.763705 8.421425 5.036344 6.993594 7.476560 9.211863 4.202209 2.895673 8.800812 2.593677 3.082156 1.791768 0.000000 6.129951 9.868177 6.292765 4.668603 2.190071 3.469937 2.776119 3.950896 8.409673 7.740210 4.199841 1.094271 5.468988 3.430136 2.711028 4.914622 2.157249 5.192334 4.066143 10.626882 10.604776 5.144891 8.237988 8.111245 8.057870 8.284136 0.000000 3.222654 4.483299 1.042883 1.797556 3.927425 2.510861 4.625291 2.538281 3.206811 2.219426 4.223054 4.935935 2.047220 3.927838 6.052199 2.923690 4.936762 5.422985 6.916763 5.672284 4.864350 6.658338 3.102680 3.608770 2.999539 2.411297 5.970016 0.000000 2.332614 6.706317 3.945936 4.588945 3.937013 3.427670 5.400016 2.137530 5.426449 4.957257 6.179566 3.445257 2.581950 1.095053 6.337849 5.765845 2.199861 7.595562 7.699302 7.220334 7.845375 8.260138 5.726546 4.771164 4.869846 5.889230 4.345512 4.419667 0.000000 7.627599 10.873433 7.230649 4.980880 2.810110 4.239449 2.193349 5.238807 9.422069 8.694588 3.456434 2.728440 6.729786 5.148101 1.093790 4.660977 4.078534 3.927742 2.155067 11.755247 11.379760 3.442003 9.086301 9.319782 9.169354 9.026950 2.048260 6.637761 6.172416 0.000000 6.207903 7.131984 4.210371 2.070153 3.910195 3.348159 3.466355 4.523990 6.003185 5.183520 2.196021 5.332766 4.934153 5.768557 4.647595 1.098002 6.108039 2.725092 4.900209 8.352421 7.011285 4.118559 5.492639 6.557436 6.021297 4.881455 6.003034 3.167744 6.657119 5.614665 0.000000 4.798253 9.041769 5.864823 5.341577 3.446904 3.932586 4.695817 3.446980 7.662987 7.130404 5.927528 2.166153 4.654259 2.178808 5.084563 6.122182 1.095066 7.177573 6.478159 9.589134 10.061859 7.414964 7.741673 7.091254 7.189031 7.926942 2.481062 5.967563 2.536216 4.528564 7.190838 0.000000 8.338947 9.582058 6.569615 4.047466 4.670962 4.866422 3.475223 6.275810 8.425345 7.644097 2.181249 5.968359 7.067048 7.249399 3.930775 2.719840 7.125728 1.096582 3.442490 10.756769 9.412987 2.174190 7.836317 8.911596 8.449293 7.357775 6.228449 5.543783 8.280409 5.024298 2.482827 8.100211 0.000000 9.640156 12.334697 8.783029 6.193451 4.713451 5.946907 3.450467 7.207000 10.939303 10.184876 3.915851 5.086997 8.586101 7.404084 2.164203 5.359233 6.477980 3.429182 1.095515 13.318362 12.590138 2.184529 10.460469 11.026861 10.789039 10.295889 4.518483 7.987279 8.473212 2.471867 5.979161 6.996016 4.345463 0.000000 4.564096 2.119001 4.930844 7.420956 8.858590 7.539452 9.929824 6.548550 2.688726 3.912690 9.788766 9.246846 5.149617 7.113128 11.268051 8.562018 8.471582 10.995751 12.303578 1.103929 3.397851 12.187357 3.361623 2.299633 3.829291 4.564574 10.299908 5.790500 6.621339 11.588759 8.673987 9.037758 11.067551 13.314456 0.000000 5.557990 2.182461 5.305568 7.466029 9.116617 7.809307 10.002777 7.078520 2.836606 4.333325 9.684513 9.680327 5.801077 7.827762 11.338543 8.432906 9.107441 10.755421 12.239592 1.120526 2.802126 11.980027 2.928028 2.883372 4.666291 4.734440 10.711483 5.930841 7.536466 11.767997 8.390493 9.776764 10.707300 13.261799 1.800149 0.000000 5.994830 2.120417 5.838978 8.280021 10.040493 8.655192 10.973698 7.831584 3.414041 4.563937 10.624928 10.601350 6.388692 8.580412 12.358078 9.294261 9.949241 11.715511 13.280293 1.105666 2.674207 12.992204 3.946956 3.571507 4.553746 4.828357 11.672700 6.569119 8.187450 12.795462 9.201563 10.602617 11.626475 14.329425 1.787320 1.798195 0.000000 5.602247 2.128584 4.093076 5.989340 8.269415 6.852157 8.854529 6.543007 2.707282 2.858447 8.144721 9.222378 5.281328 7.733425 10.273688 6.707695 8.990072 9.019530 10.954999 3.404451 1.104001 10.392757 2.895348 3.760611 3.362376 2.219997 10.280116 4.361358 7.770336 10.942103 6.316711 9.903978 8.717750 12.048009 4.227957 3.828780 3.663142 0.000000 6.474692 2.120317 5.450215 7.580196 9.741047 8.314502 10.425691 7.822461 3.414797 4.087844 9.790714 10.581787 6.444380 8.876039 11.843490 8.369524 10.199605 10.697698 12.577888 2.669732 1.105028 12.058363 3.718637 4.214605 4.336704 3.766467 11.655141 5.896885 8.740890 12.457225 8.020174 11.030080 10.411553 13.664434 3.659846 3.115905 2.417563 1.782203 0.000000 6.109082 2.174894 4.803148 6.567523 8.727650 7.365735 9.308401 7.047000 2.822598 3.748388 8.632506 9.636367 5.849233 8.166424 10.690904 7.257364 9.390552 9.485155 11.365756 2.799156 1.121370 10.821980 2.560475 3.712807 4.412008 3.482624 10.670182 5.064127 8.179719 11.337525 6.893795 10.269792 9.195599 12.438095 3.817103 2.691068 3.127430 1.798649 1.801398 0.000000 9.958852 11.816940 8.548309 5.870194 5.423595 6.207952 3.961116 7.636492 10.554432 9.783957 3.448152 6.341324 8.748862 8.261655 3.446568 4.668254 7.704910 2.171373 2.188740 12.919386 11.779127 1.094912 9.970843 10.886338 10.520625 9.637954 6.156495 7.587043 9.354370 4.335601 4.827550 8.475440 2.516032 2.512010 13.120904 12.833703 13.852439 11.132276 12.809049 11.548495 0.000000 0.5692744 0.1258799 0.1057578 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= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 12011 LenP2D= 37712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.90D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -935.184580393530 -935.216115408824 -0.031535015295 -935.163836995603 0.052278413221 -935.225400444069 -0.061563448466 -935.494630148526 -0.269229704456 -935.526982373651 -0.032352225125 -935.534988544258 -0.008006170608 -935.536548142367 -0.001559598109 -935.536825014008 -0.000276871641 -935.536964529224 -0.000139515216 -935.536982562724 -0.000018033500 -935.536906913829 0.000075648894 -935.536905148202 0.000001765628 -935.536907638590 -0.000002490388 -935.536907662794 -0.000000024204 -935.536907717484 -0.000000054690 -935.536907730806 -0.000000013322 -935.536907731110 -0.000000000304 -935.536907731129 -0.000000000019 -935.536907731150 -0.000000000021 -935.536907731 20 9.323748133688e+02 -5.512101693680e+03 1.977017046008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072962. IVT= 221936 IEndB= 221936 NGot= 2818572288 MDV= 2260186187 LenX= 2260186187 LenY= 2260119182 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29980584e+00 -3.80884086e-01 1.98850043e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 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 1 1 0.019098762 0.002053629 -0.036030545 0.008941108 -0.001567670 -0.003237454 -0.023298009 0.010630550 -0.006791929 0.007458357 -0.058282667 -0.008360682 -0.011854951 0.016734327 0.003698023 -0.016165310 0.019019770 0.005277496 -0.021193477 0.008530322 0.005359862 0.009038773 0.025170949 0.012948795 0.000820422 0.004751562 -0.011612124 -0.004031674 0.006657224 0.002209116 -0.016441907 -0.005724039 0.001996086 -0.010106534 0.003584188 0.002663788 0.019323885 -0.016377997 0.023588605 0.016929167 -0.000498957 -0.003196183 -0.008617902 0.008118802 0.002914329 0.056927724 0.005601295 -0.010069679 -0.021372872 0.004700645 0.003786950 -0.009820203 -0.012678424 -0.000045284 -0.003962953 0.022862357 0.004325684 0.004259204 0.000378319 -0.010408043 0.015092572 0.004009614 -0.005035650 0.004528799 -0.023720939 -0.004466435 -0.006419289 -0.006413887 0.013198044 -0.001829412 0.000200784 -0.004490414 0.002881132 -0.000341499 -0.005326225 0.009009738 -0.000244260 0.004203949 -0.006642124 -0.001487037 0.001127705 -0.004725874 -0.000710343 0.002204470 0.006032144 0.001715151 -0.000892417 0.000714906 0.006288970 0.000786928 -0.000650537 -0.008034132 -0.001240315 -0.002378812 0.005724147 0.001298589 0.004991691 -0.003922998 -0.001641481 -0.005765026 0.002047232 0.001389027 -0.004705287 -0.000447259 -0.004103944 -0.004240666 -0.010309880 0.010618043 0.006152097 -0.000196793 0.000360475 -0.002767120 0.005924796 0.000780709 0.004279644 -0.004228782 -0.001727305 -0.005541060 -0.004224802 0.014045619 -0.003949122 -0.005292269 -0.000106189 0.058282667 0.012072549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -935.571318266280 -935.578569382505 -0.007251116225 -935.578528081557 0.000041300948 -935.578605676539 -0.000077594982 -935.578616777397 -0.000011100859 -935.578558007128 0.000058770270 -935.578557532707 0.000000474421 -935.578558409301 -0.000000876594 -935.578558463512 -0.000000054211 -935.578558551943 -0.000000088431 -935.578558555060 -0.000000003117 -935.578558555337 -0.000000000276 -935.578558555366 -0.000000000029 -935.578558555367 -0.000000000002 -935.578558555 14 9.308951683495e+02 -5.457255741982e+03 1.950471219169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072962. IVT= 221936 IEndB= 221936 NGot= 2818572288 MDV= 2260186187 LenX= 2260186187 LenY= 2260119182 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.710593 -14.021796 -13.995546 -13.977866 -9.982753 -9.960581 -9.960344 -9.946872 -9.940291 -9.939779 -9.933097 -9.933078 -9.930448 -9.929834 -9.925755 -9.923414 -9.920148 -9.912509 -9.911901 -9.902228 -9.901960 -9.898923 -0.922764 -0.886212 -0.827082 -0.814682 -0.803712 -0.787348 -0.730355 -0.716253 -0.694594 -0.678928 -0.661628 -0.625954 -0.605165 -0.598030 -0.588304 -0.578318 -0.546404 -0.515464 -0.508382 -0.502534 -0.495738 -0.466654 -0.461811 -0.443428 -0.435175 -0.416231 -0.410640 -0.407457 -0.406444 -0.398545 -0.394353 -0.392045 -0.388131 -0.375407 -0.360001 -0.356670 -0.348096 -0.338769 -0.336810 -0.335210 -0.332140 -0.322697 -0.322256 -0.316327 -0.311941 -0.309100 -0.303526 -0.283672 -0.271125 -0.262041 -0.229454 -0.224710 -0.220865 -0.195174 -0.186968 -0.148293 -0.105660 -0.085523 -0.058954 -0.033906 0.003387 0.022557 0.073876 0.080417 0.083736 0.090872 0.091770 0.102634 0.112595 0.114323 0.114978 0.119734 0.125514 0.132453 0.138348 0.141808 0.146968 0.155203 0.157723 0.164236 0.174999 0.177810 0.179404 0.186909 0.188659 0.193153 0.196879 0.202031 0.207420 0.215176 0.218503 0.223388 0.226848 0.236515 0.238648 0.238896 0.243531 0.246975 0.249512 0.259421 0.267437 0.269495 0.270805 0.275691 0.288104 0.294753 0.301230 0.306644 0.309062 0.315256 0.321106 0.324404 0.331926 0.336547 0.343712 0.347253 0.350132 0.352509 0.355131 0.355844 0.361972 0.369989 0.370672 0.377393 0.380114 0.384450 0.386773 0.390739 0.399633 0.404890 0.409421 0.411749 0.412734 0.424337 0.433457 0.442369 0.448930 0.456921 0.457710 0.469923 0.481132 0.505462 0.510722 0.524901 0.527894 0.543689 0.550910 0.556417 0.564736 0.571526 0.597236 0.605697 0.609667 0.611572 0.625891 0.642636 0.650428 0.666366 0.670370 0.689719 0.702908 0.713844 0.724808 0.777920 0.790212 0.794537 0.813201 0.829221 0.843059 0.848782 0.865188 0.871980 0.901210 0.912426 0.924476 0.929274 0.942411 0.951156 0.955893 0.967023 0.977299 0.983419 0.994810 1.007895 1.015116 1.029479 1.045899 1.067183 1.085916 1.087485 1.097856 1.114977 1.122937 1.134590 1.151502 1.157935 1.168306 1.175001 1.197915 1.227782 1.240008 1.252811 1.253527 1.279704 1.323973 1.342705 1.375333 1.384412 1.430656 1.464861 1.484102 1.498841 1.544907 1.742000 22.252672 22.437886 22.506502 22.518441 22.542305 22.556796 22.576016 22.595667 22.602427 22.611326 22.630004 22.653938 22.663770 22.679814 22.715403 22.736376 22.759989 22.789257 31.534015 31.538367 31.546773 41.592632 29.117904 22.045105 22.044274 22.050290 15.956407 15.953622 15.953252 15.953167 15.952320 15.952930 15.954562 15.955115 15.955689 15.954098 15.952953 15.953862 15.954914 15.958324 15.953577 15.958285 15.957866 15.957996 2.406879 1.843645 1.845998 1.994250 1.598470 1.547989 1.608984 1.635634 1.676035 1.699074 1.557871 1.419267 1.650753 1.493091 1.601092 1.483507 1.537985 1.507232 1.360063 1.364755 1.500070 1.409081 1.310973 1.363835 1.262333 1.298375 1.247043 1.376435 1.257995 1.295540 1.067346 1.258211 1.331203 1.291462 1.317299 1.134308 1.487524 1.483247 1.148871 1.566392 1.176802 1.156456 1.645448 1.279429 1.265490 1.660548 1.370767 1.192320 1.196875 1.206459 1.983771 1.257936 1.342231 2.012742 2.348808 1.664872 1.566583 1.403957 1.588888 1.554038 1.716133 1.907091 1.229845 1.394925 1.654708 1.203818 1.224703 1.286105 1.201222 1.254841 1.384871 1.250990 1.188912 1.361278 1.983993 1.492148 1.173631 1.272694 1.289042 1.242558 1.380335 1.153458 1.477828 1.456552 1.389752 1.423632 1.332254 1.271220 1.451529 1.129307 1.289907 1.237131 1.480948 1.316297 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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 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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|40 H 1S|2S|41 H 1S|2S 1.13250 0.85922 0.96880 0.86250 1.18723 1.11223 1.08017 0.35993 0.34338 0.39603 1.15937 0.83099 0.83027 0.72189 0.92170 1.05311 1.04145 0.09751 0.21245 0.21820 1.15918 0.83105 0.82588 0.72923 0.98814 1.02661 1.09303 0.15037 0.19239 0.37530 1.15966 0.83039 0.87234 0.77518 1.14987 0.91955 0.87992 0.29604 0.01977 0.23088 1.17432 0.81376 0.75061 0.44969 0.90749 0.88950 0.81624 -0.23274 -0.03468 0.13738 1.17435 0.81372 0.75351 0.45703 0.92528 0.84322 0.80845 0.01057 0.07320 0.18068 1.17435 0.81373 0.75195 0.48153 0.92354 0.87892 0.79857 -0.10809 -0.08720 0.11585 1.17437 0.81375 0.75188 0.50233 0.89687 0.88911 0.80836 -0.07434 -0.06641 0.14191 1.17436 0.81421 0.73460 0.61647 0.79540 0.93381 0.89419 0.02005 0.21795 0.13523 1.17432 0.81422 0.73505 0.62484 0.77619 0.95564 0.90157 0.06519 0.20932 0.13661 1.17431 0.81381 0.75097 0.46929 0.91842 0.88899 0.81517 -0.07579 -0.17752 0.08759 1.17436 0.81399 0.75110 0.56282 0.94531 0.87734 0.79642 0.16953 0.09896 0.19890 1.17450 0.81393 0.78353 0.26250 0.89241 0.82734 0.77807 0.08020 0.10400 0.15557 1.17439 0.81395 0.75464 0.60323 0.94416 0.89116 0.77209 0.07522 0.15308 0.18812 1.17436 0.81400 0.75107 0.55174 0.91189 0.90185 0.80581 0.04520 0.17581 0.22351 1.17439 0.81394 0.76509 0.54714 0.90482 0.89247 0.79077 0.20756 0.23812 0.21642 1.17440 0.81407 0.75320 0.54823 0.91826 0.89736 0.79424 -0.02538 0.15944 0.21993 1.17439 0.81398 0.75332 0.57272 0.92475 0.89045 0.79488 0.07348 0.16953 0.22242 1.17443 0.81409 0.75656 0.53807 0.94445 0.87219 0.78169 0.14669 0.03359 0.17655 1.17431 0.81434 0.73475 0.68334 0.88085 0.94105 0.84847 0.17204 0.22574 0.14437 1.17430 0.81434 0.73437 0.68592 0.94298 0.82170 0.90833 0.22996 0.12002 0.18558 1.17441 0.81414 0.75499 0.53899 0.92972 0.88508 0.79242 0.05212 0.11062 0.18960 0.51120 0.31231 0.51349 0.22835 0.50875 0.24035 0.51725 0.27547 0.51823 0.25761 0.46264 0.16127 0.50619 0.20420 0.51768 0.25357 0.51688 0.22525 0.51528 0.25094 0.51422 0.24785 0.51518 0.25076 0.51340 0.25016 0.50934 0.30614 0.51346 0.26922 0.51564 0.26508 0.51341 0.26318 0.50826 0.30635 0.51491 0.24815 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 H H -0.301990 -0.086939 -0.371188 -0.133613 0.328411 -0.040004 0.256856 0.162178 -0.336276 -0.392959 0.334762 -0.388730 0.127949 -0.370039 -0.355240 -0.550735 -0.253749 -0.389925 -0.238306 -0.619272 -0.617491 -0.242085 0.176490 0.258157 0.250906 0.207285 0.224160 0.376090 0.289617 0.228746 0.257871 0.233779 0.237923 0.234061 0.236441 0.184522 0.217321 0.219279 0.223410 0.185389 0.236935 0.00000 -2.28377012e+00 -1.42284978e+00 1.70926266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8048 -3.6165 0.4345 6.8530 -112.8719 -123.6284 -129.2723 -10.9739 -1.3044 -9.4159 9.0523 -1.7042 -7.3481 -10.9739 -1.3044 -9.4159 -189.8226 -9.0058 -78.1427 -63.2071 -65.0879 -38.8640 -14.3604 -4.8473 -21.2116 23.8193 -9766.3390 -1965.5059 -725.4319 -15.1428 97.1886 92.2921 258.2423 260.6498 356.6253 -2054.8888 -1948.7572 -407.3394 -5.8444 69.6041 46.6626 0 -935.5785586 4.646E-9 2.118E-5 6.7301632,-1.2670507,-5.4631125,-8.1587951,-0.9698211,-7.0004879 C01 [X(C18H19N3O1)] -2.2837701 -1.4228498 0.1709263 @ -0.000021413 0.000035885 0.000007408 -0.000050026 -0.000008378 0.000094131 -0.000006290 0.000005083 0.000005595 -0.000005676 -0.000007139 0.000011871 -0.000006561 0.000002420 -0.000004174 0.000000588 -0.000004397 -0.000007242 -0.000003838 0.000003838 0.000000012 0.000019254 0.000023674 -0.000007027 0.000032620 0.000022245 -0.000044219 0.000020270 -0.000042944 -0.000015670 -0.000001556 0.000000366 0.000003357 0.000000515 0.000000590 -0.000001814 -0.000019604 -0.000006014 -0.000017050 -0.000008777 0.000003733 0.000001375 -0.000000162 0.000003454 0.000000817 0.000001192 -0.000002390 -0.000002349 0.000004341 -0.000002709 -0.000004416 -0.000003967 0.000003822 -0.000000697 -0.000001160 0.000004044 -0.000001122 0.000048828 0.000028458 -0.000087379 0.000003835 -0.000021488 0.000028486 -0.000000418 0.000002782 0.000002882 0.000008785 -0.000012145 0.000006276 -0.000016346 -0.000022729 0.000000629 -0.000007616 0.000019031 0.000033998 0.000024043 -0.000005067 -0.000015544 0.000001706 -0.000001086 -0.000002227 0.000020008 0.000009465 -0.000008054 0.000005748 -0.000003064 -0.000007556 -0.000000651 0.000005144 -0.000001027 -0.000000844 0.000003004 0.000005326 0.000003376 0.000002522 0.000000532 -0.000000861 0.000002892 0.000002855 -0.000000833 0.000005372 0.000000826 0.000001349 -0.000004710 -0.000006189 -0.000032982 -0.000049944 0.000067224 -0.000012902 -0.000011116 0.000009091 -0.000033898 -0.000009402 -0.000005180 -0.000005498 -0.000005462 0.000018068 0.000046875 0.000028075 -0.000062662 -0.000001453 0.000004287 0.000000842 274.21209999999985 AuxInfo=1/0/N:20,21,22,19,17,18,15,12,14,10,9,16,11,7,5,8,6,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:41O1NNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s2;s3s9;s7;s5;s1s3s8;s8;s7;s4s11;s12s14;s11;s15;s2;s2;s18s19;s9;s9;s10;s10;s12;s3;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000154355 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:20,21,22,19,17,18,15,12,14,10,9,16,11,7,5,8,6,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:41O1NNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s2;s3s9;s7;s5;s1s3s8;s8;s7;s4s11;s12s14;s11;s15;s2;s2;s18s19;s9;s9;s10;s10;s12;s3;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24773.inp" -scrdir="/scratch/" chk=000154355-Freq.chk nprocshared=12 mem=21GB #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 000154355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000043 0.074391 0.026830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.015748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.3108045968 258 604 258 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:20,21,22,19,17,18,15,12,14,10,9,16,11,7,5,8,6,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:41O1NNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s2;s3s9;s7;s5;s1s3s8;s8;s7;s4s11;s12s14;s11;s15;s2;s2;s18s19;s9;s9;s10;s10;s12;s3;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.458417 0.000000 2.330805 3.810726 0.000000 4.294093 6.217916 2.686355 0.000000 4.933661 8.105418 4.435267 2.486072 0.000000 3.775991 6.688312 2.992594 1.409194 1.446191 0.000000 6.245739 8.976081 5.356150 2.877139 1.463774 2.503341 0.000000 2.433294 5.991163 2.467590 2.454082 2.502233 1.441523 3.828218 0.000000 3.296880 1.479467 2.507792 4.882596 6.661786 5.262446 7.565927 4.574357 0.000000 2.840324 2.509972 1.468278 4.011824 5.902906 4.459040 6.783421 3.847764 1.551750 0.000000 6.530830 8.574643 5.137534 2.451595 2.490463 2.837587 1.438916 4.278819 7.251916 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2.152764 7.521763 7.045316 2.966498 5.052449 8.976196 6.337320 6.396436 8.766408 10.014861 2.534532 3.388908 9.929556 1.793008 0.000000 2.636364 2.750595 2.112748 4.716281 6.372912 4.965719 7.366092 4.141028 2.160967 1.104104 7.146358 6.968995 2.680066 5.049625 8.755639 5.879349 6.412689 8.364569 9.747968 3.899760 3.632706 9.582364 3.087088 2.431894 0.000000 3.874894 2.757849 2.092358 4.133835 6.306725 4.875503 6.995090 4.540785 2.201194 1.104780 6.440594 7.220729 3.341484 5.763705 8.421424 5.036343 6.993594 7.476560 9.211863 4.202210 2.895673 8.800812 2.593678 3.082157 1.791768 0.000000 6.129951 9.868178 6.292764 4.668603 2.190071 3.469937 2.776119 3.950897 8.409674 7.740210 4.199841 1.094271 5.468988 3.430136 2.711029 4.914622 2.157248 5.192334 4.066143 10.626882 10.604776 5.144891 8.237988 8.111245 8.057869 8.284136 0.000000 3.222654 4.483300 1.042882 1.797556 3.927425 2.510861 4.625292 2.538280 3.206812 2.219426 4.223054 4.935935 2.047219 3.927838 6.052199 2.923689 4.936761 5.422985 6.916763 5.672285 4.864351 6.658338 3.102680 3.608770 2.999539 2.411297 5.970016 0.000000 2.332613 6.706317 3.945935 4.588945 3.937013 3.427670 5.400016 2.137530 5.426450 4.957257 6.179566 3.445256 2.581950 1.095053 6.337849 5.765845 2.199861 7.595562 7.699302 7.220333 7.845374 8.260138 5.726546 4.771164 4.869846 5.889230 4.345512 4.419666 0.000000 7.627598 10.873433 7.230648 4.980880 2.810110 4.239448 2.193349 5.238807 9.422069 8.694587 3.456433 2.728440 6.729785 5.148101 1.093791 4.660977 4.078533 3.927743 2.155067 11.755247 11.379760 3.442003 9.086301 9.319782 9.169354 9.026949 2.048259 6.637761 6.172416 0.000000 6.207903 7.131985 4.210371 2.070153 3.910194 3.348159 3.466355 4.523990 6.003185 5.183520 2.196021 5.332766 4.934153 5.768557 4.647594 1.098002 6.108040 2.725092 4.900209 8.352422 7.011286 4.118559 5.492639 6.557436 6.021297 4.881455 6.003035 3.167744 6.657119 5.614665 0.000000 4.798252 9.041769 5.864823 5.341577 3.446905 3.932586 4.695817 3.446981 7.662987 7.130403 5.927528 2.166153 4.654259 2.178809 5.084563 6.122182 1.095066 7.177573 6.478159 9.589134 10.061859 7.414964 7.741673 7.091254 7.189030 7.926942 2.481062 5.967563 2.536216 4.528563 7.190838 0.000000 8.338947 9.582058 6.569615 4.047466 4.670962 4.866423 3.475224 6.275810 8.425346 7.644097 2.181250 5.968359 7.067048 7.249399 3.930775 2.719841 7.125729 1.096582 3.442490 10.756770 9.412987 2.174191 7.836317 8.911596 8.449294 7.357775 6.228449 5.543783 8.280409 5.024298 2.482827 8.100212 0.000000 9.640157 12.334697 8.783029 6.193451 4.713452 5.946907 3.450467 7.207001 10.939304 10.184876 3.915851 5.086997 8.586101 7.404085 2.164204 5.359234 6.477980 3.429182 1.095515 13.318363 12.590139 2.184529 10.460470 11.026862 10.789039 10.295889 4.518484 7.987279 8.473213 2.471868 5.979161 6.996017 4.345463 0.000000 4.564097 2.119001 4.930844 7.420956 8.858590 7.539452 9.929825 6.548550 2.688726 3.912691 9.788766 9.246846 5.149618 7.113129 11.268051 8.562018 8.471583 10.995752 12.303579 1.103928 3.397851 12.187358 3.361623 2.299634 3.829291 4.564574 10.299908 5.790501 6.621339 11.588758 8.673987 9.037759 11.067551 13.314456 0.000000 5.557991 2.182461 5.305568 7.466030 9.116617 7.809307 10.002778 7.078521 2.836607 4.333325 9.684514 9.680327 5.801078 7.827762 11.338543 8.432907 9.107442 10.755421 12.239593 1.120526 2.802126 11.980028 2.928029 2.883372 4.666291 4.734441 10.711484 5.930841 7.536466 11.767997 8.390494 9.776764 10.707301 13.261799 1.800148 0.000000 5.994831 2.120417 5.838979 8.280021 10.040493 8.655192 10.973699 7.831584 3.414041 4.563938 10.624929 10.601350 6.388692 8.580412 12.358077 9.294260 9.949241 11.715511 13.280293 1.105666 2.674207 12.992205 3.946956 3.571508 4.553746 4.828357 11.672700 6.569120 8.187450 12.795462 9.201563 10.602617 11.626475 14.329425 1.787320 1.798195 0.000000 5.602247 2.128584 4.093077 5.989340 8.269415 6.852157 8.854530 6.543006 2.707282 2.858447 8.144722 9.222378 5.281328 7.733425 10.273687 6.707694 8.990072 9.019530 10.954999 3.404452 1.104001 10.392758 2.895348 3.760611 3.362377 2.219997 10.280116 4.361359 7.770335 10.942103 6.316711 9.903979 8.717750 12.048010 4.227956 3.828781 3.663142 0.000000 6.474693 2.120317 5.450216 7.580197 9.741047 8.314502 10.425692 7.822461 3.414797 4.087845 9.790715 10.581788 6.444381 8.876039 11.843490 8.369524 10.199606 10.697699 12.577889 2.669733 1.105029 12.058364 3.718637 4.214605 4.336704 3.766467 11.655142 5.896886 8.740890 12.457225 8.020174 11.030081 10.411553 13.664434 3.659846 3.115906 2.417563 1.782203 0.000000 6.109082 2.174894 4.803148 6.567523 8.727649 7.365735 9.308401 7.046999 2.822597 3.748388 8.632506 9.636367 5.849233 8.166424 10.690903 7.257363 9.390553 9.485156 11.365756 2.799157 1.121370 10.821980 2.560475 3.712807 4.412008 3.482624 10.670182 5.064127 8.179718 11.337524 6.893796 10.269792 9.195599 12.438096 3.817102 2.691069 3.127431 1.798650 1.801398 0.000000 9.958851 11.816940 8.548309 5.870193 5.423594 6.207952 3.961116 7.636492 10.554432 9.783957 3.448152 6.341324 8.748861 8.261655 3.446568 4.668254 7.704910 2.171373 2.188740 12.919386 11.779127 1.094912 9.970843 10.886338 10.520625 9.637953 6.156495 7.587043 9.354370 4.335602 4.827549 8.475439 2.516032 2.512010 13.120904 12.833703 13.852439 11.132276 12.809049 11.548495 0.000000 C18H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:20,21,22,19,17,18,15,12,14,10,9,16,11,7,5,8,6,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:41O1NNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s2;s3s9;s7;s5;s1s3s8;s8;s7;s4s11;s12s14;s11;s15;s2;s2;s18s19;s9;s9;s10;s10;s12;s3;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5692744 0.1258799 0.1057578 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= 14535 NPrTT= 74439 LenC2= 12011 LenP2D= 37712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.90D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -935.247985449950 -935.229007775783 0.018977674167 -935.116842912277 0.112164863507 -935.363841978022 -0.246999065745 -935.481758625645 -0.117916647623 -935.546756913084 -0.064998287439 -935.575845809981 -0.029088896898 -935.576957338685 -0.001111528704 -935.578275275144 -0.001317936459 -935.578539778423 -0.000264503279 -935.578576562528 -0.000036784105 -935.578581482675 -0.000004920147 -935.578527127507 0.000054355168 -935.578526879173 0.000000248334 -935.578527325751 -0.000000446578 -935.578527361711 -0.000000035961 -935.578527392491 -0.000000030780 -935.578527396404 -0.000000003913 -935.578527396603 -0.000000000199 -935.578527396601 0.000000000002 -935.578527397 20 9.308955046722e+02 -5.457256739904e+03 1.950471903239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567074422. IVT= 223396 IEndB= 223396 NGot= 2818572288 MDV= 2260184727 LenX= 2260184727 LenY= 2260117722 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863237. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 7.78D+02 1.53D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.47D+02 2.59D+00. 123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.03D+00 7.14D-02. 123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.89D-04 1.42D-03. 84 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 6.90D-08 2.34D-05. 14 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.06D-11 4.27D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.48D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.654 -30.337 261.369 15.894 9.715 110.468 593.511 -78.256 587.784 48.072 30.707 177.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3172.400S Fri Sep 1 05:07:04 2017 -18.71059 -14.02178 -13.99555 -13.97787 -9.98274 -9.96057 -9.96033 -9.94686 -9.94028 -9.93977 -9.93309 -9.93307 -9.93044 -9.92983 -9.92574 -9.92340 -9.92013 -9.91251 -9.91188 -9.90223 -9.90196 -9.89893 -0.92276 -0.88621 -0.82708 -0.81468 -0.80371 -0.78734 -0.73035 -0.71625 -0.69459 -0.67892 -0.66163 -0.62595 -0.60516 -0.59803 -0.58830 -0.57831 -0.54640 -0.51546 -0.50838 -0.50253 -0.49574 -0.46665 -0.46180 -0.44342 -0.43517 -0.41623 -0.41064 -0.40745 -0.40644 -0.39854 -0.39434 -0.39204 -0.38813 -0.37541 -0.36000 -0.35666 -0.34809 -0.33877 -0.33681 -0.33521 -0.33214 -0.32269 -0.32225 -0.31632 -0.31194 -0.30910 -0.30352 -0.28367 -0.27112 -0.26204 -0.22944 -0.22471 -0.22086 -0.19517 -0.18696 -0.14829 -0.10565 -0.08552 -0.05894 -0.03390 0.00339 0.02256 0.07389 0.08041 0.08374 0.09089 0.09179 0.10264 0.11261 0.11434 0.11498 0.11975 0.12553 0.13245 0.13835 0.14182 0.14698 0.15520 0.15772 0.16424 0.17502 0.17780 0.17943 0.18693 0.18867 0.19316 0.19691 0.20205 0.20744 0.21522 0.21852 0.22341 0.22686 0.23655 0.23871 0.23891 0.24355 0.24699 0.24956 0.25946 0.26745 0.26958 0.27084 0.27573 0.28812 0.29477 0.30126 0.30667 0.30908 0.31527 0.32110 0.32443 0.33191 0.33654 0.34374 0.34726 0.35015 0.35254 0.35515 0.35587 0.36201 0.36998 0.37067 0.37742 0.38013 0.38447 0.38678 0.39074 0.39964 0.40490 0.40943 0.41182 0.41274 0.42436 0.43348 0.44238 0.44894 0.45693 0.45772 0.46992 0.48117 0.50544 0.51076 0.52490 0.52789 0.54368 0.55091 0.55643 0.56475 0.57153 0.59724 0.60570 0.60962 0.61156 0.62588 0.64261 0.65044 0.66636 0.67036 0.68971 0.70291 0.71384 0.72482 0.77790 0.79022 0.79453 0.81320 0.82922 0.84304 0.84882 0.86521 0.87199 0.90122 0.91243 0.92448 0.92928 0.94244 0.95116 0.95591 0.96703 0.97735 0.98344 0.99485 1.00790 1.01511 1.02949 1.04589 1.06722 1.08604 1.08749 1.09788 1.11500 1.12296 1.13459 1.15152 1.15797 1.16840 1.17506 1.19795 1.22786 1.24003 1.25285 1.25353 1.27971 1.32398 1.34273 1.37535 1.38445 1.43066 1.46486 1.48411 1.49884 1.54490 1.74200 22.25268 22.43790 22.50652 22.51844 22.54232 22.55680 22.57601 22.59568 22.60243 22.61134 22.63001 22.65393 22.66378 22.67982 22.71541 22.73639 22.76000 22.78927 31.53401 31.53837 31.54678 41.59263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 H H -0.302064 -0.086895 -0.371254 -0.133666 0.328422 -0.040090 0.256970 0.162275 -0.336388 -0.392892 0.334899 -0.388703 0.128063 -0.370074 -0.355385 -0.550749 -0.253793 -0.389988 -0.238325 -0.619270 -0.617595 -0.242076 0.176523 0.258189 0.250887 0.207282 0.224138 0.376112 0.289634 0.228782 0.257899 0.233782 0.237939 0.234064 0.236434 0.184517 0.217329 0.219312 0.223427 0.185396 0.236931 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 -0.302064 -0.086895 0.004858 -0.133666 0.328422 -0.040090 0.256970 0.162275 0.098325 0.065277 0.334899 -0.164565 0.128063 -0.080440 -0.126603 -0.292850 -0.020011 -0.152049 -0.004261 0.019009 0.010541 -0.005145 0.00000 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