Gaussian 09 GINC-KIMIK2104 CBGUSER 000162407 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.21269999999987 0 1 AuxInfo=1/0/N:6,7,8,19,17,18,20,13,14,15,21,16,11,12,9,10,5,4,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2/rA:40NN2N2CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s4;s1;s2s9;s9;s10;s11;s11;s12;s3s12;s13;s14;s17s18;s15;s3s20;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19812.inp" -scrdir="/scratch/" chk=000162407.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 000162407 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 5 9 31 5 10 16 21 5 6 7 8 22 23 24 25 26 27 28 29 30 10 11 12 13 14 15 16 17 32 18 33 20 34 35 19 36 19 37 38 21 39 40 1.3304 1.3664 1.0126 1.272 1.3724 1.352 1.3519 1.5478 1.5443 1.5442 1.5445 1.0961 1.0964 1.0963 1.0963 1.0961 1.0959 1.0958 1.0963 1.096 1.3752 1.4417 1.4321 1.3953 1.3953 1.3911 1.3861 1.395 1.0875 1.3949 1.0876 1.3905 1.0873 1.0864 1.3948 1.086 1.3949 1.0861 1.0861 1.3856 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 5 16 5 5 5 6 6 7 1 1 2 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 10 2 2 9 9 9 13 10 10 15 11 11 17 11 11 18 12 12 20 3 3 12 13 13 19 14 14 19 17 17 18 15 15 21 3 3 20 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 9 31 31 10 21 6 7 8 7 8 8 2 4 4 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 11 11 9 12 12 13 14 14 15 16 16 17 32 32 18 33 33 20 34 34 12 35 35 19 36 36 19 37 37 18 38 38 21 39 39 20 40 40 104.7544 128.5832 126.6621 102.1053 116.3608 109.8379 109.8536 113.3072 109.3885 107.1696 107.1729 117.1453 118.7063 124.1483 111.2934 111.2263 111.3635 107.4456 107.7063 107.6119 110.9474 111.2111 111.8989 107.6374 107.4317 107.5089 111.576 110.8185 111.4506 107.9591 107.6879 107.154 104.8286 122.7034 132.468 111.1663 123.2535 125.5802 120.081 119.9964 119.9226 121.0777 121.096 117.8262 120.0477 120.8692 119.0831 120.0379 120.8821 119.08 119.7722 120.9602 119.2676 124.0883 114.4011 121.5106 119.9868 120.009 120.0042 119.9954 120.0082 119.9963 120.0096 119.9943 119.9961 117.9084 121.0111 121.0805 124.0441 115.1771 120.7788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 31 31 5 5 31 31 10 10 5 5 21 21 16 16 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 11 11 1 1 10 10 2 2 9 9 9 9 14 14 9 9 13 13 10 10 16 16 10 10 15 15 11 11 32 32 11 11 33 33 12 12 34 34 13 13 36 36 14 14 37 37 15 15 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 5 5 5 5 9 9 9 9 5 5 10 10 16 16 21 21 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 2 4 2 4 10 11 10 11 1 4 9 12 12 35 20 40 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 12 2 12 13 14 13 14 15 16 15 16 17 32 17 32 18 33 18 33 20 34 20 34 3 35 3 35 19 36 19 36 19 37 19 37 21 39 21 39 18 38 18 38 17 38 17 38 3 40 3 40 -0.0291 -179.9347 -179.8477 0.2467 -0.009 -179.9785 179.8142 -0.1553 0.0523 179.9522 -0.0555 179.9716 0.0018 -179.9862 -0.0132 179.9914 179.9119 0.0134 59.5485 -120.35 -60.2774 119.8241 -179.0693 -59.2963 60.7345 -58.4244 61.3486 -178.6206 57.4463 177.2194 -62.7498 56.464 176.2379 -63.5091 -64.1713 55.6026 175.8555 179.96 -60.2661 59.9868 -178.3361 -57.9986 61.2385 -57.0132 63.3243 -177.4386 60.3192 -179.3433 -60.1062 0.0408 -179.9871 -179.994 -0.0219 -90.0328 90.0151 90.0072 -89.9448 89.9667 -90.0156 -90.0022 90.0155 -179.9497 -0.0042 0.0023 179.9479 179.9529 -0.0015 0.0008 -179.9536 -179.9901 0.0227 -0.0072 -179.9944 179.991 -0.0218 0.0082 179.9953 -0.0003 179.9745 -179.9468 0.028 -0.0059 -179.9831 179.9492 -0.028 -0.003 -179.99 179.9844 -0.0026 -0.0049 179.9896 -179.9797 0.0148 0.008 -179.9865 179.9852 -0.0093 0.014 -179.9909 -179.9991 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12046 LenP2D= 38431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.14D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00230 0.00233 0.00247 0.00290 0.00783 0.01343 0.01668 0.01830 0.02040 0.02108 0.02134 0.02153 0.02156 0.02158 0.02158 0.02159 0.02181 0.02184 0.02231 0.02239 0.02246 0.02264 0.02289 0.02338 0.02388 0.02683 0.03386 0.04682 0.05288 0.05323 0.05354 0.05447 0.05527 0.05559 0.05560 0.05618 0.06540 0.14771 0.15039 0.15325 0.15530 0.15875 0.15900 0.15943 0.15992 0.15996 0.15998 0.15999 0.16000 0.16002 0.16003 0.16005 0.16007 0.16028 0.16038 0.16110 0.16115 0.16865 0.21797 0.21912 0.22018 0.22514 0.22704 0.23318 0.23558 0.23828 0.24516 0.24996 0.25105 0.27712 0.27955 0.28315 0.28846 0.33262 0.33880 0.34073 0.34084 0.34102 0.34104 0.34122 0.34143 0.34160 0.34389 0.35103 0.35170 0.35206 0.35269 0.35277 0.35336 0.35405 0.35560 0.36697 0.37617 0.39651 0.41915 0.42465 0.42566 0.43382 0.45003 0.45195 0.45651 0.46271 0.46487 0.46554 0.46585 0.47729 0.48743 0.50326 0.51962 0.52586 0.53885 0.60667 1.75912 RFO step: Lambda=-3.87410041D-07. 1 2 3 0.00128967 0.00000160 0.00000000 0.00000208 0.00000197 0.00000197 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.63307 2.65832 1.92626 2.54523 2.67147 2.57735 2.58308 2.87219 2.92799 2.94046 2.94879 2.08938 2.08607 2.08330 2.08781 2.08838 2.09335 2.08965 2.08696 2.09083 2.67178 2.78613 2.78406 2.69193 2.68861 2.68840 2.69188 2.66758 2.07359 2.66400 2.06918 2.66268 2.06735 2.06958 2.67181 2.07061 2.67467 2.07016 2.06995 2.67276 2.06902 2.07126 1.90742 2.20426 2.16995 1.86567 2.05228 1.90374 1.92515 1.90206 1.91307 1.90858 1.91110 1.91463 2.15470 2.21308 1.91404 1.93780 1.93392 1.89882 1.90334 1.87500 1.94004 1.91404 1.96100 1.88740 1.88990 1.86867 1.91986 1.93072 1.95091 1.89019 1.88406 1.88634 1.82110 2.10330 2.35779 1.91578 2.07855 2.28782 2.10392 2.11185 2.06672 2.08562 2.15439 2.04231 2.10846 2.08981 2.08416 2.10620 2.08400 2.09292 2.08708 2.07040 2.12564 2.16499 2.01182 2.10627 2.09813 2.08933 2.09564 2.10202 2.08627 2.09486 2.08479 2.09928 2.09912 2.07497 2.11115 2.09706 2.14411 2.02305 2.11598 -0.01250 3.08924 -3.09588 0.00586 0.01748 -3.08291 3.10226 0.00187 0.00181 -3.09827 0.00949 -3.08863 0.01392 -3.11200 0.01581 -3.13542 2.89030 -0.29814 0.78827 -2.40017 -1.31028 1.78445 3.10759 -1.07666 1.00550 -1.06616 1.03278 3.11494 1.02904 3.12798 -1.07305 1.02110 3.10723 -1.09994 -1.07532 1.01081 3.08682 3.11421 -1.08285 0.99316 -3.12355 -1.03609 1.06690 -1.04396 1.04350 -3.13670 1.05244 3.13990 -1.04030 -0.01650 3.07469 3.07481 -0.11718 -0.69955 2.40125 2.49859 -0.68380 -0.40501 2.69047 2.79087 -0.39684 3.10277 -0.08088 0.00093 3.10047 -3.11074 0.01803 -0.00909 3.11967 3.12694 -0.00293 0.02854 -3.10133 -3.13244 -0.00733 -0.03591 3.08921 0.00506 3.13250 -3.09461 0.03283 0.01133 -3.13804 -3.11737 0.01644 -0.00200 3.13910 3.12748 -0.01460 -0.00295 3.13539 -3.13034 0.00800 -0.00519 3.13965 -3.13897 0.00587 -0.02161 3.13011 3.12046 -0.01100 -0.00001 0.00000 0.00001 0.00019 -0.00003 -0.00003 0.00000 0.00010 0.00002 -0.00006 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00009 0.00007 -0.00011 -0.00008 0.00000 -0.00008 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 0.00006 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00005 -0.00009 0.00001 -0.00005 0.00005 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00006 0.00005 0.00006 0.00005 -0.00006 -0.00003 -0.00005 -0.00003 -0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 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-0.00006 0.00015 0.00044 0.00066 0.00004 0.00014 -0.00047 -0.00037 0.00028 0.00034 -0.00004 0.00002 -0.00035 -0.00024 -0.00001 0.00009 -0.00011 -0.00011 -0.00032 -0.00032 0.00016 0.00056 0.00006 0.00046 0.00020 0.00003 0.00014 -0.00003 -0.00021 -0.00017 -0.00021 -0.00017 0.00018 0.00014 -0.00022 -0.00026 -0.00034 -0.00031 -0.00017 -0.00014 -0.00006 0.00017 0.00003 0.00022 -0.00001 0.00002 0.00000 0.00006 0.00005 -0.00014 0.00015 0.00003 -0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00013 0.00032 -0.00032 -0.00019 0.00004 -0.00009 0.00001 -0.00004 -0.00001 0.00004 -0.00004 -0.00006 0.00003 -0.00008 -0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 0.00014 -0.00029 -0.00005 -0.00010 0.00018 -0.00004 0.00002 -0.00002 -0.00004 -0.00010 -0.00003 0.00021 -0.00016 -0.00008 -0.00010 0.00012 0.00007 0.00008 -0.00008 -0.00002 0.00001 0.00000 0.00003 -0.00013 0.00012 0.00009 -0.00004 -0.00016 0.00009 -0.00002 0.00006 -0.00001 -0.00032 0.00024 0.00009 0.00022 -0.00040 -0.00003 -0.00013 0.00015 0.00013 -0.00018 0.00007 -0.00006 -0.00011 0.00018 -0.00011 0.00015 -0.00004 -0.00004 -0.00002 0.00006 0.00000 0.00008 -0.00008 0.00000 0.00004 -0.00004 -0.00003 -0.00003 0.00006 0.00005 -0.00016 0.00011 -0.00001 0.00015 -0.00014 0.00007 0.00011 -0.00018 0.00128 0.00201 0.00369 0.00441 -0.00155 0.00030 -0.00388 -0.00203 -0.00043 -0.00120 -0.00056 0.00119 0.00011 -0.00002 0.00024 0.00015 0.00013 0.00098 0.00006 0.00092 0.00020 0.00105 0.00011 0.00008 -0.00002 0.00016 0.00013 0.00004 0.00000 -0.00003 -0.00013 0.00013 0.00016 0.00032 -0.00005 -0.00002 0.00014 0.00007 0.00010 0.00026 0.00002 0.00016 0.00010 0.00023 0.00037 0.00030 0.00012 0.00026 0.00019 0.00129 -0.00071 -0.00099 -0.00299 -0.00089 -0.00104 0.00167 0.00151 0.00040 0.00085 0.00256 0.00301 -0.00009 0.00000 0.00006 0.00016 0.00003 -0.00026 -0.00013 -0.00041 0.00051 0.00066 0.00010 0.00025 -0.00072 -0.00058 -0.00028 -0.00014 0.00006 -0.00018 -0.00002 -0.00026 0.00006 0.00006 0.00035 0.00034 0.00022 0.00008 0.00006 -0.00007 -0.00013 0.00005 0.00011 0.00029 0.00006 -0.00011 0.00007 -0.00011 -0.00040 -0.00032 -0.00027 -0.00018 2.63301 2.65849 1.92629 2.54545 2.67146 2.57737 2.58308 2.87225 2.92804 2.94032 2.94895 2.08940 2.08605 2.08328 2.08783 2.08834 2.09333 2.08969 2.08695 2.09086 2.67165 2.78645 2.78374 2.69174 2.68865 2.68831 2.69189 2.66754 2.07358 2.66404 2.06913 2.66262 2.06738 2.06950 2.67178 2.07061 2.67465 2.07015 2.06997 2.67279 2.06904 2.07126 1.90744 2.20440 2.16966 1.86562 2.05218 1.90392 1.92512 1.90208 1.91305 1.90854 1.91100 1.91461 2.15491 2.21292 1.91396 1.93770 1.93404 1.89889 1.90342 1.87492 1.94002 1.91406 1.96100 1.88742 1.88977 1.86879 1.91994 1.93068 1.95075 1.89027 1.88404 1.88639 1.82108 2.10297 2.35803 1.91588 2.07877 2.28742 2.10389 2.11172 2.06687 2.08575 2.15420 2.04238 2.10840 2.08970 2.08434 2.10609 2.08415 2.09287 2.08704 2.07038 2.12570 2.16498 2.01191 2.10619 2.09813 2.08937 2.09560 2.10199 2.08624 2.09493 2.08484 2.09912 2.09923 2.07497 2.11129 2.09692 2.14418 2.02316 2.11580 -0.01122 3.09125 -3.09219 0.01027 0.01593 -3.08262 3.09838 -0.00017 0.00137 -3.09946 0.00893 -3.08745 0.01403 -3.11202 0.01604 -3.13527 2.89043 -0.29716 0.78833 -2.39926 -1.31008 1.78551 3.10769 -1.07658 1.00548 -1.06600 1.03291 3.11497 1.02903 3.12795 -1.07318 1.02123 3.10740 -1.09962 -1.07538 1.01079 3.08695 3.11428 -1.08274 0.99342 -3.12352 -1.03593 1.06699 -1.04373 1.04387 -3.13640 1.05256 3.14016 -1.04011 -0.01521 3.07398 3.07383 -0.12017 -0.70044 2.40021 2.50026 -0.68228 -0.40461 2.69132 2.79343 -0.39383 3.10268 -0.08088 0.00100 3.10062 -3.11071 0.01777 -0.00922 3.11926 3.12745 -0.00227 0.02864 -3.10108 -3.13316 -0.00791 -0.03619 3.08907 0.00512 3.13233 -3.09463 0.03257 0.01139 -3.13799 -3.11702 0.01679 -0.00179 3.13918 3.12755 -0.01467 -0.00308 3.13544 -3.13023 0.00829 -0.00513 3.13954 -3.13890 0.00577 -0.02202 3.12980 3.12019 -0.01118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000029 0.007459 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.616178e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 5 9 31 5 10 16 21 5 6 7 8 22 23 24 25 26 27 28 29 30 10 11 12 13 14 15 16 17 32 18 33 20 34 35 19 36 19 37 38 21 39 40 1.3934 1.4067 1.0193 1.3469 1.4137 1.3639 1.3669 1.5199 1.5494 1.556 1.5604 1.1057 1.1039 1.1024 1.1048 1.1051 1.1078 1.1058 1.1044 1.1064 1.4138 1.4744 1.4733 1.4245 1.4228 1.4226 1.4245 1.4116 1.0973 1.4097 1.095 1.409 1.094 1.0952 1.4139 1.0957 1.4154 1.0955 1.0954 1.4144 1.0949 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 9 5 16 5 5 5 6 6 7 1 1 2 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 10 2 2 9 9 9 13 10 10 15 11 11 17 11 11 18 12 12 20 3 3 12 13 13 19 14 14 19 17 17 18 15 15 21 3 3 20 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 9 31 31 10 21 6 7 8 7 8 8 2 4 4 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 11 11 9 12 12 13 14 14 15 16 16 17 32 32 18 33 33 20 34 34 12 35 35 19 36 36 19 37 37 18 38 38 21 39 39 20 40 40 109.2869 126.2946 124.329 106.8951 117.5868 109.0764 110.3032 108.98 109.6106 109.3533 109.4982 109.7004 123.4551 126.7999 109.6662 111.028 110.8055 108.7945 109.0532 107.4298 111.1562 109.6666 112.357 108.1398 108.2833 107.0669 109.9997 110.6223 111.7788 108.2997 107.9488 108.0792 104.3411 120.5101 135.0913 109.7663 119.0923 131.0823 120.5457 120.9999 118.4143 119.4973 123.4373 117.0158 120.8057 119.7373 119.4136 120.6764 119.4042 119.9153 119.5809 118.6252 121.7903 124.0445 115.2689 120.6805 120.2139 119.71 120.0711 120.4371 119.5346 120.0267 119.4495 120.2798 120.2705 118.8873 120.9599 120.1528 122.8487 115.912 121.237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 31 31 5 5 31 31 10 10 5 5 21 21 16 16 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 11 11 1 1 10 10 2 2 9 9 9 9 14 14 9 9 13 13 10 10 16 16 10 10 15 15 11 11 32 32 11 11 33 33 12 12 34 34 13 13 36 36 14 14 37 37 15 15 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 5 5 5 5 9 9 9 9 5 5 10 10 16 16 21 21 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 2 4 2 4 10 11 10 11 1 4 9 12 12 35 20 40 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 12 2 12 13 14 13 14 15 16 15 16 17 32 17 32 18 33 18 33 20 34 20 34 3 35 3 35 19 36 19 36 19 37 19 37 21 39 21 39 18 38 18 38 17 38 17 38 3 40 3 -0.7164 177.0006 -177.3811 0.3358 1.0017 -176.638 177.7466 0.1069 0.1036 -177.5175 0.5439 -176.9655 0.7977 -178.3046 0.9057 -179.6461 165.6022 -17.0824 45.1647 -137.5199 -75.0736 102.2417 178.0516 -61.688 57.6108 -61.0864 59.1739 178.4728 58.9596 179.22 -61.4812 58.5048 178.0313 -63.022 -61.6116 57.915 176.8616 178.4309 -62.0425 56.9041 -178.9661 -59.3635 61.1286 -59.8144 59.7882 -179.7197 60.3005 179.9031 -59.6048 -0.9455 176.1669 176.1737 -6.7139 -40.0814 137.5813 143.1585 -39.1788 -23.2052 154.1525 159.9049 -22.7375 177.7755 -4.6342 0.0533 177.6436 -178.2323 1.0328 -0.5209 178.7442 179.1603 -0.1682 1.6353 -177.6931 -179.4758 -0.4198 -2.0573 176.9987 0.29 179.4792 -177.308 1.8813 0.6491 -179.7966 -178.6122 0.9421 -0.1148 179.8572 179.1916 -0.8363 -0.169 179.6448 -179.3553 0.4585 -0.2976 179.8886 -179.8497 0.3365 -1.2384 179.3421 178.7893 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 AuxInfo=1/0/N:6,7,8,19,17,18,20,13,14,15,21,16,11,12,9,10,5,4,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2/rA:40NN2N2CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s4;s1;s2s9;s9;s10;s11;s11;s12;s3s12;s13;s14;s17s18;s15;s3s20;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.220859 0.000000 5.751175 4.579005 0.000000 2.478650 2.494808 7.004604 0.000000 1.330390 1.272030 5.622806 1.547789 0.000000 3.769695 2.814448 7.129032 1.544271 2.530357 0.000000 3.017269 3.539191 8.064315 1.544154 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5.958268 5.156334 7.384005 6.025520 8.510100 7.806754 7.644272 3.814176 4.686258 2.461327 4.870394 2.820136 1.409730 6.097218 4.354757 2.443362 0.000000 5.168044 6.618788 6.153537 7.721113 6.463755 8.955168 7.866607 8.041958 4.326524 5.432459 2.852655 5.815858 2.449572 2.451983 7.145837 5.283680 1.413859 1.415373 0.000000 6.006037 4.296952 2.442580 6.800360 5.614399 6.621594 7.975618 7.473383 5.052365 3.791336 5.772436 2.447112 7.049253 5.584006 1.409028 2.765833 7.974096 6.709002 7.831241 0.000000 6.466624 5.102435 1.366907 7.665099 6.339084 7.647188 8.697373 8.406879 5.308172 4.267751 5.706531 2.794581 6.892071 5.345603 2.431308 2.335654 7.629709 6.261835 7.357340 1.414364 0.000000 4.699034 3.973167 8.746819 2.185461 3.461894 1.105650 2.780060 2.760015 5.739819 5.349962 7.126846 6.393983 7.650634 8.168351 6.382702 7.684547 9.032716 9.474128 9.866639 7.643351 8.711929 0.000000 4.025609 2.947479 7.353785 2.201539 2.772330 1.103899 2.784275 3.511063 4.807469 4.247678 6.224645 5.153551 6.772930 7.298564 5.221541 6.335210 8.183453 8.620651 9.017834 6.429998 7.377321 1.796525 0.000000 4.119715 2.687917 7.261274 2.197616 2.735338 1.102432 3.506860 2.796986 4.812287 4.090895 6.270475 4.925846 7.083873 7.109419 4.716474 6.295948 8.467643 8.487696 9.097660 5.952356 7.096776 1.798231 1.778485 0.000000 3.224892 3.768327 8.015607 2.209692 2.778497 2.808291 1.104820 3.519089 4.372985 4.601943 5.441543 5.875899 5.449159 6.782580 6.521256 6.774155 6.766464 7.877433 7.878609 7.825502 8.460082 3.168547 2.600866 3.814521 0.000000 4.074035 4.612914 9.315224 2.190878 3.479751 2.755399 1.105121 2.794265 5.415072 5.648440 6.500972 6.994379 6.563031 7.758296 7.475798 8.060515 7.833324 8.858074 8.898398 8.838833 9.641911 2.537605 3.095956 3.780545 1.789463 0.000000 2.807402 4.151809 8.481530 2.227022 2.833800 3.521790 1.107753 2.794396 4.184280 4.806684 5.026888 6.252443 4.923265 6.319190 7.021900 7.149059 6.130140 7.298299 7.224274 8.402360 9.014717 3.789147 3.825312 4.386313 1.793220 1.779603 0.000000 4.237008 4.423228 9.265872 2.199555 3.471488 2.775256 2.786159 1.105794 5.460133 5.525719 6.599810 6.805529 7.050048 7.538012 7.027895 8.069261 8.284867 8.705426 9.045040 8.397620 9.390168 2.537018 3.790395 3.147105 3.810850 2.579064 3.122489 0.000000 3.587267 3.335356 7.905763 2.206470 2.755327 2.783966 3.513799 1.104373 4.485309 4.335934 5.671507 5.471897 6.438523 6.378708 5.580896 6.785155 7.670505 7.622089 8.202446 6.918695 7.941382 3.110508 3.806533 2.589158 4.379385 3.804555 3.819380 1.791454 0.000000 3.013185 3.890977 8.372035 2.222672 2.787991 3.516954 2.807800 1.106422 4.204552 4.612129 5.123477 5.985448 5.540593 6.009503 6.483026 7.106798 6.685520 7.081298 7.384186 7.875423 8.685242 3.783109 4.385257 3.818731 3.822788 3.167712 2.601830 1.789138 1.789469 0.000000 1.019331 3.220339 6.711862 2.869593 2.159153 4.313840 2.897446 3.318049 2.152953 3.213469 2.763498 4.643313 2.863162 4.009925 5.672846 5.350255 4.129254 4.992834 5.048609 6.998365 7.403924 5.034502 4.584190 4.762749 3.226886 3.897744 2.324614 4.212622 3.879520 2.815834 0.000000 2.814710 4.688024 6.348235 5.084792 4.096417 6.331704 4.800920 5.783751 2.737960 4.025140 2.187225 5.041597 1.097296 3.443327 6.391108 5.081403 2.172134 3.916780 3.438874 7.463500 7.404266 7.138152 6.262772 6.796893 4.638850 5.819914 4.180334 6.654407 6.297722 5.274151 2.480772 0.000000 3.970673 4.341697 3.829407 6.166499 4.738687 7.066955 6.965351 6.409570 2.737358 3.073654 2.180111 3.071779 3.439394 1.094961 4.113016 2.937333 3.919533 2.173919 3.442319 4.799933 4.640400 8.077534 7.232461 6.829791 7.099966 7.999974 6.715449 7.512206 6.152911 6.080475 4.467911 4.351216 0.000000 4.591360 2.553059 3.931546 4.831529 3.857777 4.580218 6.156742 5.413892 4.067526 2.691491 5.211388 2.170705 6.485229 5.394229 1.093993 3.419893 7.647497 6.744068 7.765213 2.192329 3.438402 5.568104 4.579838 3.826618 6.171842 6.922850 6.674332 6.278815 4.821294 5.943323 5.592813 6.713106 4.697764 0.000000 4.328439 4.143360 2.082013 6.352672 4.850883 6.914413 6.958410 7.190214 2.989002 2.809856 2.839518 2.195583 3.749642 2.770011 3.433942 1.095175 4.428113 3.627485 4.381533 3.859671 3.304603 8.008601 6.653771 6.785631 6.670308 8.041080 6.946382 8.249373 7.092622 7.140531 5.032449 4.305741 2.729075 4.343917 0.000000 5.077649 6.918480 7.361971 7.460531 6.439819 8.771975 7.168629 7.932035 4.689817 5.986711 3.454901 6.696209 2.174036 3.920398 8.104404 6.321250 1.095717 3.438677 2.179934 8.965523 8.598321 9.570100 8.746063 9.172903 7.065933 8.127683 6.397498 8.803550 8.376268 7.233402 4.658952 2.493766 5.015240 8.609240 5.336718 0.000000 5.808015 6.688966 5.304947 8.248563 6.873907 9.324136 8.777678 8.423225 4.689950 5.387570 3.449251 5.354872 3.915605 2.170248 6.447198 4.739182 3.437938 1.095482 2.180626 6.885641 6.342192 10.300410 9.464860 9.205380 8.881015 9.820936 8.294268 9.493927 8.293182 7.869850 5.974124 5.012214 2.495878 7.143260 4.132138 4.347153 0.000000 6.236603 7.712702 6.938737 8.779400 7.547477 10.036549 8.871321 9.057858 5.421868 6.513471 3.948019 6.826663 3.443030 3.444329 8.137339 6.191843 2.181881 2.183147 1.095368 8.739238 8.166810 10.934824 10.099475 10.187376 8.881340 9.884855 8.177898 10.042800 9.225456 8.350881 6.056729 4.343082 4.346368 8.793813 5.270267 2.515217 2.515721 0.000000 6.848923 4.965917 3.421997 7.349435 6.303654 6.985071 8.604987 7.955228 6.000505 4.682975 6.797300 3.448002 8.094813 6.596134 2.184351 3.860048 9.041023 7.723783 8.882559 1.094879 2.180571 7.936005 6.817230 6.202156 8.485501 9.390328 9.115543 8.808362 7.308669 8.451898 7.853437 8.486003 5.754670 2.548657 4.953165 10.039348 7.847537 9.784831 0.000000 7.557141 6.179367 2.092656 8.737991 7.428946 8.658685 9.773698 9.472992 6.377821 5.363094 6.689485 3.889952 7.841356 6.223705 3.436056 3.309762 8.483990 7.009862 8.115582 2.193086 1.096066 9.708282 8.360441 8.074147 9.511165 10.709086 10.104187 10.445423 8.974517 9.763634 8.486966 8.386154 5.506560 4.366234 4.169046 9.438673 6.969371 8.845730 2.532766 0.000000 0.3308120 0.2504127 0.1522445 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= 239 239 239 240 240 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11926 LenP2D= 37935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.55D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -860.019304704427 -860.131175612223 -0.111870907796 -860.325832170692 -0.194656558469 -859.965379731819 0.360452438872 -860.331353067693 -0.365973335873 -860.372776701503 -0.041423633811 -860.372853951662 -0.000077250159 -860.372867552513 -0.000013600851 -860.372870247422 -0.000002694908 -860.372737471375 0.000132776046 -860.372737956862 -0.000000485486 -860.372737871113 0.000000085749 -860.372738093895 -0.000000222782 -860.372738102196 -0.000000008301 -860.372738102640 -0.000000000445 -860.372738102726 -0.000000000086 -860.372738102777 -0.000000000050 -860.372738103 17 8.577403638139e+02 -5.163660019325e+03 1.863636786296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 2818572288 MDV= 2341686549 LenX= 2341686549 LenY= 2341624604 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.42867510e-01 -1.90931153e+00 8.54022265e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 0.011128814 -0.030033704 -0.000489348 0.025714746 0.056618201 0.000237194 0.004505681 0.003464784 -0.008497233 -0.006216818 0.007001272 0.001318395 -0.149726486 -0.031993209 -0.004499402 0.003970301 0.002561060 0.003313687 0.003473595 0.002567028 0.005380197 0.010850529 -0.001043440 -0.005701482 0.021355062 -0.004296525 -0.000064314 0.026386574 0.001715852 -0.000275923 0.001726852 0.001844682 -0.000168999 0.004552273 0.004400050 0.005784246 0.002571557 -0.002906752 0.013060332 0.002553144 -0.002822977 -0.013145053 -0.000680238 -0.000296636 0.018929909 0.006022711 0.005094803 -0.022075269 0.003923930 -0.003679481 0.009987933 0.004076505 -0.003681478 -0.009983227 0.010101600 -0.008611943 -0.000111136 0.001723474 0.001398125 0.013029255 0.015335889 0.012455361 -0.010114871 -0.006491583 -0.003860277 -0.000149395 0.003057932 0.003098610 0.003103167 0.003086722 0.002351471 -0.003175558 0.001791984 0.002782645 0.005463332 -0.005758957 0.000120961 -0.001205974 0.001874665 -0.007654596 -0.000031458 -0.005262139 0.000722475 0.002300355 0.001064681 0.003096270 -0.005509722 0.001406741 -0.008254877 -0.001018156 -0.002284947 -0.002684581 -0.000058807 -0.003754118 0.003607069 0.003502280 -0.003585166 0.003762844 -0.003336577 -0.004407976 -0.003159006 0.003536247 -0.005057282 -0.003676420 -0.004695204 0.002668829 -0.002078532 0.005732167 0.002678360 -0.001850449 -0.005660671 0.005292441 -0.004180995 -0.000030997 0.003779943 0.002890266 0.005263316 0.006550172 0.005212052 0.000056764 0.149726486 0.016647847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.417263046655 -860.417309251566 -0.000046204912 -860.417309108307 0.000000143259 -860.417309496581 -0.000000388273 -860.417309610496 -0.000000113916 -860.417309617127 -0.000000006631 -860.417309617469 -0.000000000342 -860.417309617515 -0.000000000046 -860.417309617503 0.000000000012 -860.417309618 9 8.560215689782e+02 -5.099881099444e+03 1.832723446116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 2818572288 MDV= 2341686549 LenX= 2341686549 LenY= 2341624604 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -14.057130 -13.988650 -13.986033 -9.962574 -9.948870 -9.935143 -9.933495 -9.931139 -9.925020 -9.924767 -9.920496 -9.918089 -9.916643 -9.914455 -9.914107 -9.913392 -9.908879 -9.907366 -9.898915 -9.893926 -9.881418 -0.940506 -0.853091 -0.808849 -0.786596 -0.758380 -0.728719 -0.709155 -0.689115 -0.683788 -0.653354 -0.628468 -0.619901 -0.587362 -0.576285 -0.563638 -0.554358 -0.549977 -0.519917 -0.514111 -0.477483 -0.455164 -0.453327 -0.430925 -0.421981 -0.418021 -0.409712 -0.404705 -0.398732 -0.391948 -0.384042 -0.382761 -0.378934 -0.374103 -0.351002 -0.345159 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57.392615 57.389491 57.379742 80.071680 80.068324 80.070280 8.560215689782D+02 PT8694.500S Tue Sep 5 07:28:57 2017 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 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 -0.361582 0.060411 0.014547 0.148215 0.088276 -0.713901 -0.719660 -0.714153 0.134539 -0.107770 0.297107 0.351081 -0.410392 -0.407143 -0.349536 -0.510676 -0.233280 -0.230771 -0.245160 -0.195131 -0.365837 0.199667 0.228847 0.229874 0.233324 0.229192 0.187449 0.228729 0.233316 0.187589 0.318385 0.247805 0.250374 0.249917 0.255620 0.235196 0.236492 0.237945 0.235128 0.245969 0.00000 -9.93514 -9.93349 -9.93114 -9.92502 -9.92477 -9.92050 -9.91809 -9.91664 -9.91446 -9.91411 -9.91339 -9.90888 -9.90737 -9.89891 -9.89393 -9.88142 -0.94051 -0.85309 -0.80885 -0.78660 -0.75838 -0.72872 -0.70916 -0.68911 -0.68379 -0.65335 -0.62847 -0.61990 -0.58736 -0.57628 -0.56364 -0.55436 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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 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 -14.05713 -13.98865 -13.98603 -9.96257 -9.94887 -9.93514 -9.93349 -9.93114 -9.92502 -9.92477 -9.92050 -9.91809 -9.91664 -9.91446 -9.91411 -9.91339 -9.90888 -9.90737 -9.89891 -9.89393 -9.88142 -0.94051 -0.85309 -0.80885 -0.78660 -0.75838 -0.72872 -0.70916 -0.68911 -0.68379 -0.65335 -0.62847 -0.61990 -0.58736 -0.57628 -0.56364 -0.55436 -0.54998 -0.51992 -0.51411 -0.47748 -0.45516 -0.45333 -0.43092 -0.42198 -0.41802 -0.40971 -0.40470 -0.39873 -0.39195 -0.38404 -0.38276 -0.37893 -0.37410 -0.35100 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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 1 N 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 C 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 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15919 0.83101 0.83123 0.75537 0.98359 1.00411 1.12492 0.13349 0.18762 0.45419 1.15979 0.83023 0.88417 0.77583 0.91561 1.11626 0.88274 -0.04482 0.27401 0.29675 1.15980 0.83030 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H H H H H H H H H H H H H H H H H H -0.464713 -0.090563 0.002836 0.160375 0.153513 -0.697474 -0.712195 -0.695235 0.195975 -0.008061 0.293943 0.292291 -0.423191 -0.396047 -0.321346 -0.494188 -0.234245 -0.223837 -0.244265 -0.202948 -0.361948 0.198209 0.222346 0.236869 0.233234 0.228029 0.186174 0.219564 0.235264 0.200442 0.314607 0.235452 0.261046 0.276162 0.264423 0.228115 0.233054 0.232707 0.226451 0.239176 0.00000 -1.38894438e+00 -1.36680656e+00 -3.40737305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5303 -3.4741 -0.8661 5.0282 -121.6966 -110.0656 -125.5523 -1.5225 -6.4893 -6.6588 -2.5917 9.0392 -6.4475 -1.5225 -6.4893 -6.6588 -48.5365 25.0027 -13.3916 39.5101 -36.2838 -26.2729 7.8553 1.2585 -5.6400 1.3008 -5293.2693 -3524.6268 -514.6421 -94.2636 99.0898 34.3891 -145.5240 205.7738 -12.9895 -1439.8248 -981.0672 -773.2845 4.1373 53.6811 -14.2954 0 -860.4173096 6.423E-9 5.153E-5 -1.926878,6.7204253,-4.7935473,-1.1319071,-4.8246544,-4.9506273 C01 [X(C18H19N3)] -1.3889444 -1.3668066 -0.3407373 @ 0.000034390 0.000089155 0.000013092 0.000157776 0.000123228 -0.000086988 0.000006706 -0.000014229 0.000000201 0.000039972 0.000031117 0.000114167 -0.000083378 -0.000240549 0.000068741 -0.000065645 0.000011228 -0.000000352 -0.000020861 0.000027925 -0.000055477 -0.000039818 -0.000011329 -0.000020565 0.000018864 0.000123232 0.000174067 -0.000005334 0.000008274 -0.000163781 0.000081092 -0.000175837 0.000043947 -0.000070357 0.000008887 0.000055908 0.000002986 0.000048781 -0.000024332 -0.000003429 0.000063477 -0.000019865 0.000021036 -0.000095538 0.000010870 0.000033695 -0.000004662 0.000027398 0.000010835 0.000000163 -0.000021787 0.000005348 -0.000002968 0.000000959 -0.000024878 0.000034412 -0.000002426 -0.000031950 0.000007232 -0.000009659 -0.000004842 -0.000035700 -0.000004843 -0.000027092 -0.000003358 0.000005486 0.000006750 -0.000010839 -0.000018427 0.000004861 -0.000012000 0.000022204 0.000007471 0.000002105 -0.000007181 -0.000016496 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GINC-KIMIK2158 CBGUSER 000162407 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:6,7,8,19,17,18,20,13,14,15,21,16,11,12,9,10,5,4,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2/rA:40NN2N2CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s4;s1;s2s9;s9;s10;s11;s11;s12;s3s12;s13;s14;s17s18;s15;s3s20;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4624.inp" -scrdir="/scratch/" chk=000162407-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 000162407 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 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 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 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 (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| 0.000253 0.000068 0.075443 0.027327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.168540e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.7187156554 248 580 248 74 74 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 40 40 40 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 0 258.21269999999987 AuxInfo=1/0/N:6,7,8,19,17,18,20,13,14,15,21,16,11,12,9,10,5,4,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2/rA:40NN2N2CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s4;s1;s2s9;s9;s10;s11;s11;s12;s3s12;s13;s14;s17s18;s15;s3s20;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240714 0.000000 5.856230 4.920167 0.000000 2.566421 2.564509 7.433875 0.000000 1.393360 1.346878 5.997428 1.519897 0.000000 3.821282 2.883522 7.647420 1.549423 2.500028 0.000000 3.014323 3.719129 8.297897 1.556023 2.524391 2.537767 0.000000 3.234223 3.471053 8.232589 1.560435 2.507545 2.537347 2.545003 0.000000 1.406724 2.312863 4.575893 3.741882 2.283670 4.740666 4.338527 4.395577 0.000000 2.227802 1.413683 3.816576 3.703972 2.217948 4.265943 4.635728 4.479889 1.413845 0.000000 2.501700 3.773254 4.718495 5.044235 3.676829 6.164576 5.422880 5.546135 1.474354 2.669328 0.000000 3.683214 2.488837 2.462645 5.017364 3.604091 5.294967 6.009389 5.780505 2.628129 1.473260 3.429193 0.000000 3.030072 4.754556 5.790076 5.533750 4.364265 6.774995 5.515151 6.090310 2.517483 3.833951 1.424507 4.677988 0.000000 3.697616 4.568903 4.347644 6.132477 4.724396 7.179735 6.698701 6.451681 2.521641 3.300083 1.422753 3.580409 2.445865 0.000000 4.669151 2.904031 2.837891 5.411748 4.216984 5.335593 6.606721 6.086150 3.843842 2.501677 4.775349 1.422640 6.061884 4.817899 0.000000 4.505342 3.776025 1.363878 6.211506 4.737090 6.579138 7.020130 7.021511 3.220370 2.551944 3.460293 1.424478 4.572986 3.331603 2.427773 0.000000 4.395763 6.104424 6.425464 6.895650 5.749210 8.173177 6.819708 7.340436 3.814465 5.079794 2.466078 5.730089 1.411623 2.824715 7.124679 5.370186 0.000000 4.878485 5.958268 5.156333 7.384004 6.025519 8.510099 7.806754 7.644272 3.814175 4.686257 2.461326 4.870393 2.820136 1.409729 6.097218 4.354757 2.443362 0.000000 5.168044 6.618788 6.153537 7.721113 6.463754 8.955168 7.866608 8.041959 4.326523 5.432459 2.852655 5.815859 2.449572 2.451983 7.145838 5.283680 1.413859 1.415374 0.000000 6.006037 4.296952 2.442580 6.800361 5.614399 6.621595 7.975619 7.473383 5.052365 3.791336 5.772436 2.447112 7.049253 5.584006 1.409029 2.765833 7.974097 6.709002 7.831241 0.000000 6.466624 5.102436 1.366908 7.665100 6.339084 7.647188 8.697374 8.406879 5.308173 4.267751 5.706532 2.794581 6.892072 5.345604 2.431308 2.335654 7.629710 6.261835 7.357341 1.414364 0.000000 4.699034 3.973167 8.746819 2.185461 3.461894 1.105650 2.780059 2.760016 5.739819 5.349962 7.126846 6.393983 7.650634 8.168351 6.382701 7.684547 9.032716 9.474127 9.866639 7.643351 8.711929 0.000000 4.025608 2.947478 7.353785 2.201539 2.772330 1.103899 2.784275 3.511064 4.807469 4.247678 6.224645 5.153551 6.772930 7.298564 5.221541 6.335210 8.183453 8.620650 9.017834 6.429998 7.377321 1.796525 0.000000 4.119715 2.687917 7.261275 2.197616 2.735339 1.102433 3.506861 2.796986 4.812288 4.090896 6.270476 4.925846 7.083874 7.109419 4.716474 6.295948 8.467643 8.487696 9.097661 5.952356 7.096776 1.798231 1.778485 0.000000 3.224892 3.768327 8.015607 2.209692 2.778497 2.808291 1.104821 3.519089 4.372986 4.601943 5.441543 5.875899 5.449159 6.782581 6.521255 6.774155 6.766464 7.877432 7.878609 7.825502 8.460082 3.168547 2.600866 3.814521 0.000000 4.074035 4.612914 9.315224 2.190878 3.479751 2.755399 1.105121 2.794265 5.415073 5.648440 6.500972 6.994380 6.563031 7.758296 7.475797 8.060515 7.833325 8.858074 8.898399 8.838834 9.641911 2.537605 3.095956 3.780545 1.789464 0.000000 2.807402 4.151810 8.481530 2.227022 2.833800 3.521790 1.107753 2.794396 4.184281 4.806685 5.026889 6.252444 4.923265 6.319190 7.021900 7.149059 6.130141 7.298299 7.224274 8.402360 9.014718 3.789147 3.825312 4.386313 1.793220 1.779603 0.000000 4.237008 4.423228 9.265873 2.199555 3.471488 2.775255 2.786159 1.105793 5.460133 5.525719 6.599810 6.805529 7.050048 7.538013 7.027894 8.069260 8.284868 8.705425 9.045040 8.397620 9.390168 2.537018 3.790395 3.147105 3.810850 2.579064 3.122489 0.000000 3.587267 3.335355 7.905763 2.206470 2.755327 2.783965 3.513799 1.104373 4.485309 4.335934 5.671507 5.471898 6.438523 6.378708 5.580896 6.785155 7.670505 7.622088 8.202446 6.918695 7.941382 3.110507 3.806532 2.589158 4.379385 3.804555 3.819380 1.791454 0.000000 3.013185 3.890977 8.372035 2.222672 2.787991 3.516954 2.807800 1.106422 4.204552 4.612129 5.123478 5.985449 5.540593 6.009503 6.483026 7.106798 6.685520 7.081298 7.384186 7.875423 8.685242 3.783109 4.385257 3.818731 3.822789 3.167712 2.601830 1.789138 1.789469 0.000000 1.019331 3.220339 6.711863 2.869593 2.159153 4.313840 2.897446 3.318050 2.152953 3.213470 2.763499 4.643313 2.863162 4.009926 5.672846 5.350255 4.129254 4.992833 5.048609 6.998366 7.403925 5.034502 4.584190 4.762750 3.226886 3.897744 2.324614 4.212622 3.879520 2.815834 0.000000 2.814710 4.688024 6.348234 5.084792 4.096417 6.331704 4.800921 5.783751 2.737960 4.025139 2.187226 5.041597 1.097296 3.443327 6.391108 5.081402 2.172135 3.916779 3.438874 7.463500 7.404266 7.138152 6.262772 6.796894 4.638850 5.819914 4.180334 6.654407 6.297722 5.274151 2.480772 0.000000 3.970674 4.341698 3.829407 6.166499 4.738687 7.066956 6.965351 6.409570 2.737358 3.073654 2.180111 3.071780 3.439394 1.094961 4.113017 2.937333 3.919533 2.173918 3.442318 4.799934 4.640400 8.077535 7.232461 6.829792 7.099967 7.999975 6.715449 7.512207 6.152911 6.080475 4.467912 4.351216 0.000000 4.591360 2.553059 3.931547 4.831529 3.857778 4.580219 6.156743 5.413893 4.067526 2.691491 5.211388 2.170705 6.485229 5.394229 1.093992 3.419893 7.647497 6.744067 7.765213 2.192329 3.438402 5.568104 4.579838 3.826618 6.171842 6.922850 6.674332 6.278815 4.821294 5.943322 5.592814 6.713106 4.697764 0.000000 4.328439 4.143360 2.082013 6.352671 4.850883 6.914413 6.958410 7.190214 2.989002 2.809855 2.839518 2.195582 3.749643 2.770012 3.433942 1.095175 4.428113 3.627485 4.381533 3.859671 3.304603 8.008600 6.653770 6.785631 6.670307 8.041080 6.946382 8.249373 7.092621 7.140531 5.032448 4.305741 2.729076 4.343917 0.000000 5.077649 6.918480 7.361971 7.460531 6.439818 8.771975 7.168628 7.932035 4.689816 5.986711 3.454901 6.696209 2.174036 3.920399 8.104404 6.321250 1.095717 3.438677 2.179934 8.965523 8.598321 9.570099 8.746063 9.172903 7.065933 8.127683 6.397498 8.803549 8.376268 7.233402 4.658951 2.493766 5.015239 8.609239 5.336719 0.000000 5.808015 6.688967 5.304946 8.248563 6.873907 9.324136 8.777678 8.423225 4.689949 5.387570 3.449251 5.354872 3.915606 2.170247 6.447198 4.739182 3.437938 1.095482 2.180626 6.885641 6.342193 10.300410 9.464860 9.205380 8.881015 9.820936 8.294268 9.493926 8.293182 7.869850 5.974124 5.012214 2.495877 7.143260 4.132138 4.347153 0.000000 6.236604 7.712703 6.938736 8.779399 7.547476 10.036549 8.871321 9.057858 5.421867 6.513471 3.948018 6.826663 3.443031 3.444329 8.137340 6.191843 2.181881 2.183147 1.095368 8.739238 8.166811 10.934823 10.099475 10.187376 8.881340 9.884855 8.177898 10.042800 9.225457 8.350881 6.056729 4.343083 4.346368 8.793813 5.270268 2.515217 2.515721 0.000000 6.848923 4.965917 3.421997 7.349435 6.303654 6.985071 8.604987 7.955228 6.000504 4.682974 6.797299 3.448001 8.094813 6.596134 2.184350 3.860048 9.041023 7.723782 8.882559 1.094879 2.180571 7.936005 6.817230 6.202156 8.485501 9.390328 9.115543 8.808361 7.308669 8.451898 7.853437 8.486002 5.754671 2.548657 4.953164 10.039348 7.847537 9.784831 0.000000 7.557142 6.179367 2.092656 8.737991 7.428946 8.658686 9.773699 9.472993 6.377821 5.363094 6.689485 3.889952 7.841357 6.223706 3.436057 3.309763 8.483991 7.009862 8.115582 2.193085 1.096065 9.708282 8.360441 8.074148 9.511165 10.709086 10.104188 10.445423 8.974517 9.763635 8.486967 8.386154 5.506561 4.366234 4.169047 9.438673 6.969371 8.845730 2.532766 0.000000 C18H19N3 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 0 258.21269999999987 AuxInfo=1/0/N:6,7,8,19,17,18,20,13,14,15,21,16,11,12,9,10,5,4,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2/rA:40NN2N2CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s4;s1;s2s9;s9;s10;s11;s11;s12;s3s12;s13;s14;s17s18;s15;s3s20;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3308120 0.2504127 0.1522445 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= 13530 NPrTT= 69133 LenC2= 11926 LenP2D= 37935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.55D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -860.096775216994 -860.184257029372 -0.087481812378 -860.351005906053 -0.166748876681 -859.776035990120 0.574969915933 -860.347504111910 -0.571468121791 -860.416796858083 -0.069292746173 -860.417027342945 -0.000230484862 -860.417110909811 -0.000083566865 -860.417120339760 -0.000009429949 -860.417268277990 -0.000147938230 -860.417268497501 -0.000000219511 -860.417268775664 -0.000000278163 -860.417268997164 -0.000000221500 -860.417269023250 -0.000000026087 -860.417269024531 -0.000000001280 -860.417269024656 -0.000000000126 -860.417269024745 -0.000000000089 -860.417269024736 0.000000000009 -860.417269025 18 8.560218317295e+02 -5.099881203141e+03 1.832723386732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484606144. IVT= 208018 IEndB= 208018 NGot= 2818572288 MDV= 2341685145 LenX= 2341685145 LenY= 2341623200 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409935. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.49D+02 1.65D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.54D+02 1.95D+00. 120 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 9.59D-01 7.95D-02. 120 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.35D-04 2.11D-03. 80 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 7.98D-08 2.18D-05. 9 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 6.55D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.49D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 571 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.270 5.147 276.284 -4.494 16.945 129.363 477.849 15.432 528.203 -10.077 54.657 229.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3185.500S Tue Sep 5 07:33:27 2017 -14.05714 -13.98865 -13.98604 -9.96258 -9.94886 -9.93514 -9.93349 -9.93114 -9.92502 -9.92476 -9.92050 -9.91809 -9.91664 -9.91445 -9.91410 -9.91338 -9.90888 -9.90736 -9.89891 -9.89392 -9.88142 -0.94051 -0.85309 -0.80885 -0.78659 -0.75838 -0.72872 -0.70916 -0.68912 -0.68379 -0.65335 -0.62847 -0.61990 -0.58736 -0.57629 -0.56364 -0.55436 -0.54998 -0.51992 -0.51411 -0.47748 -0.45516 -0.45333 -0.43092 -0.42198 -0.41802 -0.40971 -0.40470 -0.39873 -0.39195 -0.38404 -0.38276 -0.37894 -0.37410 -0.35100 -0.34516 -0.34231 -0.33955 -0.33457 -0.32492 -0.32137 -0.31468 -0.31018 -0.30763 -0.29810 -0.29689 -0.27217 -0.25356 -0.24262 -0.23565 -0.22766 -0.21807 -0.19259 -0.18320 -0.07088 -0.05267 -0.04556 -0.03644 -0.00915 0.03224 0.03847 0.08188 0.08822 0.09605 0.10350 0.10600 0.11255 0.11610 0.11762 0.12213 0.12964 0.13319 0.13729 0.14047 0.14452 0.14923 0.15045 0.15523 0.15774 0.16341 0.16752 0.17321 0.17720 0.19085 0.19396 0.19735 0.20610 0.20914 0.20999 0.21593 0.22603 0.23244 0.23533 0.24614 0.25463 0.25786 0.26287 0.26994 0.27265 0.27685 0.27947 0.28547 0.28871 0.29249 0.30140 0.30897 0.31867 0.32382 0.32651 0.33271 0.33728 0.34639 0.34881 0.35734 0.35959 0.36399 0.36677 0.37280 0.37606 0.37957 0.38258 0.38279 0.39288 0.39624 0.40231 0.40439 0.41535 0.41888 0.42886 0.43025 0.43607 0.45224 0.45596 0.45966 0.46493 0.46890 0.48456 0.49255 0.50078 0.50402 0.51433 0.51562 0.54491 0.56162 0.57002 0.58329 0.58885 0.59856 0.61683 0.62607 0.62890 0.63840 0.64610 0.64983 0.65947 0.66643 0.68301 0.68973 0.69810 0.72207 0.72698 0.73710 0.78609 0.79926 0.84395 0.85425 0.87265 0.88775 0.90282 0.91158 0.91528 0.92453 0.94076 0.94416 0.96009 0.96451 0.97318 0.98481 0.99909 1.03675 1.05925 1.06695 1.07656 1.08881 1.09474 1.10661 1.11248 1.13443 1.14184 1.14614 1.15593 1.16072 1.18107 1.22028 1.23259 1.25453 1.26469 1.27356 1.28792 1.31223 1.33103 1.35707 1.37731 1.44091 1.48845 1.53333 1.57214 22.31076 22.43264 22.47214 22.48932 22.54531 22.56413 22.58785 22.59962 22.61550 22.62443 22.64281 22.65236 22.67467 22.68627 22.70064 22.73590 22.76628 22.76991 31.47791 31.53838 31.59802 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 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 -0.464765 -0.090619 0.002777 0.160566 0.153577 -0.697633 -0.712229 -0.695255 0.196003 -0.008066 0.293924 0.292366 -0.423263 -0.395965 -0.321322 -0.494074 -0.234189 -0.223866 -0.244286 -0.202970 -0.361911 0.198229 0.222367 0.236884 0.233234 0.228028 0.186175 0.219534 0.235237 0.200420 0.314617 0.235452 0.261027 0.276139 0.264365 0.228092 0.233057 0.232716 0.226453 0.239174 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 N N N C C C C C C C C C C C C C C C C C C -0.150148 -0.090619 0.002777 0.160566 0.153577 -0.040154 -0.064792 -0.040063 0.196003 -0.008066 0.293924 0.292366 -0.187810 -0.134938 -0.045183 -0.229709 -0.006097 0.009190 -0.011570 0.023483 -0.122738 0.00000 1.30207220e+00 -1.41644779e+00 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