Gaussian 09 GINC-KIMIK2064 CBGUSER 000212375 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:16,17,13,14,11,10,6,7,8,9,15,12,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:12.3,16.1/rA:42OO1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3856.inp" -scrdir="/scratch/" chk=000212375.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212375 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 15 12 6 7 10 8 9 12 11 13 14 8 18 19 9 20 21 22 23 24 25 11 26 27 28 29 30 31 32 33 34 35 16 17 36 37 38 39 40 41 42 1.3787 1.4838 1.2169 1.5002 1.5004 1.4993 1.4896 1.4925 1.4099 1.4995 1.4934 1.4932 1.5422 1.1114 1.1115 1.5421 1.1113 1.1124 1.1132 1.1148 1.1145 1.1142 1.5451 1.1095 1.1134 1.1128 1.109 1.0996 1.1021 1.1013 1.1023 1.102 1.0994 1.5186 1.5194 1.1131 1.0953 1.1013 1.0961 1.0956 1.0982 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 6 6 7 8 8 9 11 11 13 3 3 3 8 8 18 3 3 3 9 9 20 4 4 4 6 6 22 4 4 4 7 7 24 3 3 3 11 11 26 5 5 5 10 10 28 1 1 2 5 5 5 30 30 31 5 5 5 33 33 34 1 1 1 16 16 17 15 15 15 37 37 38 15 15 15 40 40 41 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 7 10 10 9 12 12 13 14 14 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 2 4 4 30 31 32 31 32 32 33 34 35 34 35 35 16 17 36 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.733 110.3849 111.0966 110.8574 112.2416 119.0979 115.7195 111.08 110.7818 110.2344 109.3139 108.0904 113.1902 109.2814 109.9312 106.9354 109.4827 113.2066 108.0003 110.0161 109.0109 107.0042 111.7705 109.7124 106.9325 110.5076 110.1786 107.5911 111.9834 106.8552 109.5383 110.302 110.4104 107.5963 108.0427 113.5104 109.8636 110.7921 108.4971 106.0345 107.6414 110.0462 113.5819 108.6164 110.8259 106.0487 122.8887 110.7831 126.0437 114.9732 108.7967 109.1808 108.2533 108.3363 107.0128 108.8726 108.9802 115.0351 106.8776 108.5011 108.2727 108.012 102.1767 107.1569 114.2869 111.8231 112.5757 111.6112 110.5583 111.8308 107.5175 107.8286 107.2852 111.2308 111.1053 111.5731 108.0918 107.8868 106.7557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 12 12 12 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 26 26 26 27 27 27 1 1 1 17 17 17 36 36 36 1 1 1 16 16 16 36 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 12 12 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 8 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 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 4 16 17 36 8 18 19 8 18 19 9 20 21 9 20 21 11 26 27 11 26 27 6 22 23 6 22 23 7 24 25 7 24 25 1 2 1 2 10 28 29 10 28 29 30 31 32 30 31 32 33 34 35 33 34 35 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 5 28 29 5 28 29 5 28 29 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -4.7597 169.449 79.6585 -159.5031 -40.9712 -60.2725 -179.1267 62.6233 176.3275 57.4734 -60.7767 59.8241 -63.3178 178.3964 -176.6373 60.2208 -58.065 -83.8106 39.477 157.9956 153.0604 -83.6519 34.8666 -52.9421 -175.8858 67.7123 86.8906 -36.0531 -152.455 52.5161 -68.3661 175.3581 -88.7583 150.3595 34.0836 20.7737 -165.2416 159.269 -26.7463 -85.7596 156.0355 37.3257 151.3696 33.1647 -85.5452 -63.842 174.5901 58.1263 59.3438 -62.2241 -178.6879 -61.5185 -177.7524 60.4724 175.1219 58.888 -62.8873 56.4404 178.9309 -62.3033 174.5522 -62.9573 55.8085 -68.3753 54.1152 172.881 -55.5129 63.3521 -177.859 69.4979 -171.6372 -52.8483 -173.4558 -54.5909 64.198 -173.8326 -54.7101 61.4092 61.2454 -179.6322 -63.5128 -54.768 64.3545 -179.5262 173.2997 -67.0732 52.4051 60.3418 179.9689 -60.5528 -69.0327 50.5944 170.0727 179.5974 59.1295 -59.8769 -64.0165 175.5157 56.5093 64.9813 -55.4866 -174.493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10106 LenP2D= 31857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.38D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00160 0.00314 0.00406 0.00427 0.00467 0.00494 0.00510 0.00546 0.00639 0.00745 0.01021 0.01574 0.01696 0.01990 0.02120 0.02613 0.03986 0.04011 0.04174 0.04452 0.04632 0.04683 0.05181 0.05323 0.05363 0.05429 0.05507 0.05660 0.05691 0.05757 0.05779 0.05983 0.06061 0.06839 0.06878 0.07220 0.07288 0.07589 0.07741 0.07857 0.08751 0.08837 0.08857 0.08962 0.08977 0.09192 0.09307 0.09827 0.12630 0.12754 0.12782 0.14656 0.15541 0.15879 0.15977 0.15995 0.16000 0.16004 0.16016 0.16019 0.16033 0.16061 0.16117 0.16165 0.16430 0.17106 0.17607 0.17999 0.19242 0.19437 0.21599 0.22228 0.24340 0.24959 0.25276 0.27135 0.27488 0.27915 0.28659 0.29234 0.29634 0.30557 0.30773 0.31447 0.31906 0.32079 0.32125 0.32206 0.32232 0.32297 0.32310 0.32353 0.32442 0.32467 0.32485 0.32588 0.32617 0.32744 0.32796 0.33062 0.33224 0.33400 0.33448 0.33458 0.33516 0.33566 0.33699 0.33769 0.33889 0.33905 0.34059 0.34146 0.34178 0.34233 0.34572 0.37873 0.45279 0.52445 0.88762 RFO step: Lambda=-6.54290148D-09. 1 2 0.00063002 0.00000024 0.00000019 0.00000007 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 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.66565 2.83982 2.38906 2.80887 2.80949 2.80667 2.78704 2.78815 2.60625 2.80255 2.79304 2.79278 2.91409 2.08654 2.11866 2.91031 2.11693 2.08877 2.07728 2.09608 2.09518 2.08189 2.91787 2.11495 2.08857 2.08832 2.11950 2.11879 2.08758 2.08411 2.08688 2.08827 2.11762 2.90188 2.89303 2.08960 2.08969 2.08394 2.08801 2.08851 2.08522 2.08755 2.01692 1.92233 1.97478 1.95689 2.00468 2.18410 2.09378 1.97769 1.95382 1.94493 1.93257 1.90703 1.93990 1.89745 1.90237 1.88340 1.92794 1.95003 1.89602 1.90126 1.90303 1.88456 1.92077 1.90354 1.90570 1.93360 1.89847 1.90146 1.92015 1.90708 1.88920 1.90288 1.94172 1.90247 1.95773 1.94093 1.89061 1.93409 1.86720 1.86899 1.95828 1.89093 1.94188 1.86882 1.93124 1.86847 2.15609 1.94301 2.18408 1.97243 1.90991 1.92852 1.88425 1.88590 1.88007 1.91516 1.91237 1.98086 1.88530 1.88562 1.88193 1.90726 1.83498 1.86816 1.98817 1.91600 1.94363 1.92059 1.92688 1.92969 1.88856 1.89108 1.90618 1.91823 1.93384 1.93305 1.89383 1.89059 1.89324 0.03910 -3.10575 1.41562 -2.72693 -0.65826 -1.03429 -3.12372 1.08287 3.04331 0.95388 -1.12271 1.04020 -1.07924 3.12677 -3.02737 1.13637 -0.94080 -1.31435 0.86260 2.91193 2.78175 -1.32449 0.72484 -0.92068 -3.04522 1.16196 2.25924 0.13471 -1.94130 0.92858 -1.15995 3.05359 -2.24920 1.94547 -0.12419 -0.01536 3.12292 -3.11681 0.02147 -1.25690 2.96686 0.91743 2.80863 0.74920 -1.30023 -1.08699 3.09596 1.02859 1.13533 -0.96491 -3.03228 -0.99028 -3.05752 1.12106 3.05771 0.99048 -1.11413 0.95329 3.05984 -1.13376 3.04846 -1.12818 0.96141 -1.18588 0.92067 3.01026 -0.96655 1.12452 -3.05999 1.18153 -3.01058 -0.91191 -3.04889 -0.95781 1.14086 -2.98375 -0.91125 1.11923 1.11871 -3.09197 -1.06150 -0.91298 1.15953 -3.09318 3.11910 -1.08060 1.03072 1.07289 -3.12681 -1.01548 -1.12020 0.96329 3.07461 3.11387 1.02096 -1.08093 -1.08174 3.10853 1.00665 1.09667 -0.99625 -3.09813 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00023 -0.00004 -0.00007 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00015 -0.00013 -0.00015 -0.00016 -0.00014 -0.00017 0.00005 0.00002 0.00006 0.00006 0.00004 0.00007 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00004 -0.00006 -0.00009 -0.00002 -0.00008 -0.00011 -0.00004 -0.00005 -0.00009 -0.00002 0.00015 0.00011 0.00016 0.00015 0.00010 0.00015 0.00012 0.00008 0.00013 0.00042 0.00036 0.00041 0.00039 0.00034 0.00039 0.00048 0.00043 0.00048 0.00028 0.00028 0.00024 0.00036 0.00035 0.00032 0.00027 0.00027 0.00023 0.00010 -0.00006 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00001 -0.00010 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00008 0.00000 0.00005 0.00003 0.00000 -0.00005 -0.00004 0.00006 0.00002 0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00006 0.00002 0.00006 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 0.00005 -0.00005 0.00003 0.00002 -0.00006 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00007 0.00015 0.00044 0.00044 0.00044 -0.00003 -0.00003 -0.00004 0.00016 0.00016 0.00015 0.00005 0.00006 0.00007 -0.00008 -0.00007 -0.00007 0.00038 0.00038 0.00035 0.00055 0.00055 0.00052 0.00005 0.00005 0.00004 0.00013 0.00013 0.00012 -0.00004 -0.00006 -0.00004 -0.00011 -0.00013 -0.00011 0.00001 0.00009 0.00009 0.00017 -0.00003 -0.00008 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 -0.00004 -0.00004 -0.00007 -0.00009 -0.00009 -0.00011 -0.00012 -0.00010 -0.00005 -0.00007 -0.00004 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00004 0.00006 0.00004 -0.00003 -0.00004 -0.00003 -0.00007 -0.00008 -0.00007 -0.00003 -0.00005 -0.00004 0.00034 0.00032 0.00038 0.00035 0.00033 0.00038 0.00028 0.00026 0.00032 0.00081 0.00071 0.00076 0.00077 0.00067 0.00072 0.00089 0.00079 0.00084 0.00037 0.00037 0.00034 0.00044 0.00044 0.00041 0.00031 0.00031 0.00028 2.66575 2.83977 2.38905 2.80889 2.80952 2.80669 2.78703 2.78815 2.60625 2.80259 2.79306 2.79280 2.91410 2.08654 2.11867 2.91029 2.11693 2.08877 2.07728 2.09609 2.09519 2.08189 2.91781 2.11497 2.08856 2.08831 2.11950 2.11880 2.08757 2.08411 2.08687 2.08826 2.11763 2.90191 2.89303 2.08960 2.08969 2.08394 2.08801 2.08851 2.08522 2.08754 2.01688 1.92227 1.97477 1.95679 2.00469 2.18409 2.09378 1.97765 1.95380 1.94495 1.93258 1.90704 1.93987 1.89744 1.90238 1.88342 1.92796 1.94999 1.89602 1.90126 1.90304 1.88458 1.92078 1.90356 1.90570 1.93359 1.89846 1.90146 1.92014 1.90706 1.88920 1.90291 1.94172 1.90246 1.95776 1.94092 1.89053 1.93409 1.86725 1.86902 1.95828 1.89088 1.94184 1.86888 1.93126 1.86848 2.15612 1.94297 2.18410 1.97241 1.90992 1.92850 1.88427 1.88591 1.88008 1.91515 1.91234 1.98085 1.88533 1.88564 1.88193 1.90732 1.83500 1.86822 1.98814 1.91595 1.94359 1.92056 1.92686 1.92974 1.88850 1.89110 1.90621 1.91818 1.93386 1.93304 1.89384 1.89059 1.89326 0.03917 -3.10559 1.41607 -2.72649 -0.65782 -1.03432 -3.12375 1.08283 3.04347 0.95404 -1.12256 1.04026 -1.07918 3.12684 -3.02746 1.13630 -0.94087 -1.31397 0.86297 2.91228 2.78229 -1.32394 0.72536 -0.92064 -3.04517 1.16200 2.25937 0.13483 -1.94118 0.92854 -1.16000 3.05355 -2.24931 1.94533 -0.12430 -0.01535 3.12301 -3.11672 0.02165 -1.25693 2.96678 0.91739 2.80862 0.74915 -1.30024 -1.08701 3.09592 1.02855 1.13526 -0.96500 -3.03237 -0.99039 -3.05764 1.12096 3.05766 0.99041 -1.11418 0.95329 3.05986 -1.13376 3.04847 -1.12815 0.96142 -1.18584 0.92073 3.01030 -0.96658 1.12448 -3.06003 1.18147 -3.01066 -0.91198 -3.04892 -0.95786 1.14082 -2.98341 -0.91093 1.11960 1.11906 -3.09164 -1.06111 -0.91269 1.15979 -3.09286 3.11991 -1.07989 1.03148 1.07366 -3.12614 -1.01477 -1.11931 0.96407 3.07545 3.11425 1.02133 -1.08059 -1.08129 3.10897 1.00705 1.09699 -0.99593 -3.09785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.002994 0.000630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.088186e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 15 12 6 7 10 8 9 12 11 13 14 8 18 19 9 20 21 22 23 24 25 11 26 27 28 29 30 31 32 33 34 35 16 17 36 37 38 39 40 41 42 1.4106 1.5028 1.2642 1.4864 1.4867 1.4852 1.4748 1.4754 1.3792 1.483 1.478 1.4779 1.5421 1.1042 1.1211 1.5401 1.1202 1.1053 1.0993 1.1092 1.1087 1.1017 1.5441 1.1192 1.1052 1.1051 1.1216 1.1212 1.1047 1.1029 1.1043 1.1051 1.1206 1.5356 1.5309 1.1058 1.1058 1.1028 1.1049 1.1052 1.1035 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 6 6 7 8 8 9 11 11 13 3 3 3 8 8 18 3 3 3 9 9 20 4 4 4 6 6 22 4 4 4 7 7 24 3 3 3 11 11 26 5 5 5 10 10 28 1 1 2 5 5 5 30 30 31 5 5 5 33 33 34 1 1 1 16 16 17 15 15 15 37 37 38 15 15 15 40 40 41 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 7 10 10 9 12 12 13 14 14 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 2 4 4 30 31 32 31 32 32 33 34 35 34 35 35 16 17 36 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 115.5611 110.1412 113.1466 112.1217 114.8595 125.1396 119.9649 113.3132 111.9457 111.4364 110.728 109.2648 111.1483 108.7158 108.9979 107.9107 110.4628 111.7288 108.6342 108.9341 109.0357 107.9772 110.0521 109.065 109.1883 110.7872 108.7744 108.9458 110.0164 109.2676 108.2429 109.0271 111.2526 109.0034 112.1699 111.2072 108.3239 110.8151 106.9825 107.0855 112.2012 108.3422 111.2616 107.0753 110.6518 107.0552 123.5349 111.3265 125.1383 113.0117 109.43 110.496 107.9597 108.0542 107.7201 109.7307 109.5706 113.495 108.0198 108.0378 107.8265 109.2778 105.1367 107.0377 113.9139 109.7787 111.3618 110.0417 110.4023 110.563 108.2063 108.3507 109.2162 109.9066 110.8008 110.7555 108.5084 108.3227 108.4746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 15 15 12 12 12 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 26 26 26 27 27 27 1 1 1 17 17 17 36 36 36 1 1 1 16 16 16 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 12 12 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 8 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 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 4 16 17 36 8 18 19 8 18 19 9 20 21 9 20 21 11 26 27 11 26 27 6 22 23 6 22 23 7 24 25 7 24 25 1 2 1 2 10 28 29 10 28 29 30 31 32 30 31 32 33 34 35 33 34 35 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 5 28 29 5 28 29 5 28 29 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 2.2401 -177.9463 81.1093 -156.2418 -37.7153 -59.2606 -178.9761 62.044 174.3686 54.6531 -64.3268 59.5993 -61.8359 179.1509 -173.4558 65.1091 -53.9041 -75.3067 49.4231 166.841 159.3824 -75.8878 41.5301 -52.7514 -174.4781 66.5753 129.4448 7.7181 -111.2285 53.2035 -66.46 174.9577 -128.8695 111.467 -7.1153 -0.8801 178.93 -178.5799 1.2302 -72.015 169.9884 52.5649 160.9226 42.9259 -74.4975 -62.2798 177.3853 58.9336 65.0496 -55.2853 -173.737 -56.7391 -175.1828 64.2321 175.1939 56.7501 -63.835 54.6193 175.3156 -64.9595 174.6637 -64.64 55.0848 -67.946 52.7503 172.4752 -55.3795 64.4301 -175.3245 67.6967 -172.4936 -52.2483 -174.6884 -54.8787 65.3666 -170.9564 -52.2107 64.127 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:16,17,13,14,11,10,6,7,8,9,15,12,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:12.3,16.1/rA:42OO1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281176 0.000000 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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|42 H 1S|2S 1.13232 0.85936 0.94319 0.89459 1.09956 1.10338 1.24346 0.30689 0.27611 0.44360 1.13241 0.85928 0.96713 0.83506 1.15746 1.16278 1.10370 0.36952 0.31921 0.35453 1.15953 0.83074 0.83852 0.78542 0.92842 0.89915 1.14602 0.10222 0.04521 0.35083 1.15931 0.83094 0.82889 0.73081 0.98402 0.95008 1.10978 0.15132 0.08465 0.30659 1.15954 0.83078 0.84229 0.76143 0.88466 1.08880 0.99485 0.07152 0.27597 0.18527 1.17434 0.81417 0.73315 0.62019 0.87252 0.83960 0.91724 0.09968 0.11478 0.16860 1.17435 0.81418 0.73329 0.61931 0.87859 0.84722 0.90077 0.12545 0.11465 0.16138 1.17431 0.81418 0.73019 0.65668 0.88147 0.84304 0.90874 0.10839 0.14016 0.16280 1.17432 0.81418 0.72944 0.65635 0.87156 0.83139 0.92809 0.11102 0.12993 0.17646 1.17438 0.81412 0.73607 0.61951 0.82145 0.93340 0.86343 0.04920 0.19633 0.13836 1.17438 0.81413 0.73442 0.62752 0.81542 0.92945 0.87057 0.06056 0.21776 0.13158 1.17443 0.81428 0.79819 0.13963 0.85992 0.82598 0.81939 0.07454 0.08505 0.11460 1.17429 0.81431 0.73561 0.68560 0.94863 0.83970 0.89049 0.23307 0.13519 0.17286 1.17430 0.81431 0.73590 0.68019 0.83611 0.94232 0.89796 0.13332 0.22416 0.19114 1.17450 0.81409 0.75354 0.51810 0.73639 0.93287 0.86227 0.06012 0.05593 0.03736 1.17420 0.81432 0.72771 0.67560 0.92565 0.94375 0.86558 0.21844 0.24493 0.12009 1.17421 0.81428 0.72787 0.68345 0.92685 0.87891 0.92395 0.21736 0.14242 0.21794 0.51397 0.28091 0.51263 0.28342 0.51319 0.28273 0.51234 0.27014 0.50490 0.25389 0.50941 0.27142 0.50974 0.26542 0.50438 0.25116 0.51689 0.29035 0.51032 0.26430 0.51095 0.26069 0.51771 0.28765 0.51591 0.28728 0.51443 0.25745 0.51622 0.25950 0.51477 0.25337 0.51456 0.26328 0.51665 0.28676 0.51090 0.25876 0.51226 0.27287 0.50850 0.22602 0.51144 0.27007 0.51233 0.27749 0.51161 0.25431 0.51134 0.26595 -1.4431 2.8326 -0.0145 3.1790 -101.8209 -104.4135 -105.5376 5.4112 -2.8569 -2.2691 2.1031 -0.4895 -1.6136 5.4112 -2.8569 -2.2691 25.4377 -35.4320 3.9504 -7.3887 49.8480 4.0553 11.7861 -6.5350 5.4058 -0.5544 -7069.3570 -1073.8545 -685.0351 56.2973 -65.6614 35.6510 110.7438 8.1761 115.7570 -1464.3666 -1369.2236 -294.1251 -22.5316 11.1784 -1.4379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:16,17,13,14,11,10,6,7,8,9,15,12,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:12.3,16.1/rA:42OO1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357644 0.000000 4.907348 4.982281 0.000000 2.303681 2.346797 2.871642 0.000000 8.478716 8.771356 3.822192 6.659730 0.000000 3.958967 4.688899 1.486393 2.472394 4.530314 0.000000 4.649007 4.054910 1.486717 2.470675 4.926833 2.437528 0.000000 2.743243 3.708469 2.491957 1.474839 5.914603 1.542070 2.905669 0.000000 3.691983 2.854316 2.486577 1.475424 6.223497 2.903019 1.540072 2.486280 0.000000 6.221554 6.292589 1.485226 4.293989 2.512792 2.480087 2.465616 3.835214 3.820853 0.000000 7.090821 7.476124 2.514125 5.280171 1.483045 3.155190 3.812232 4.467094 4.955915 1.544071 0.000000 1.410602 1.264238 4.191571 1.379166 7.958816 3.643032 3.596566 2.533520 2.472179 5.554651 6.600678 0.000000 8.801678 9.216938 4.503930 7.201361 1.478011 4.935069 5.537855 6.442403 6.920108 3.117348 2.473643 8.394046 0.000000 9.492319 9.899423 4.921806 7.693810 1.477876 5.564974 6.116376 6.820077 7.278561 3.805926 2.453932 9.032750 2.442383 0.000000 1.502770 2.774299 6.347712 3.677789 9.916201 5.407798 5.947314 4.245110 4.934068 7.628885 8.553749 2.465238 10.160551 10.963455 0.000000 2.477933 3.255766 6.719158 4.331557 10.130757 5.785073 6.219870 4.951657 5.472163 7.827744 8.880356 3.163259 10.178273 11.300690 1.535606 0.000000 2.409053 4.187701 7.205931 4.677577 10.595301 6.087322 7.054875 4.856732 6.052519 8.480370 9.202251 3.681255 10.829603 11.523075 1.530924 2.570554 0.000000 4.641059 5.674364 2.124027 3.415848 4.157285 1.104152 3.394988 2.165599 3.895998 2.689108 2.790990 4.550543 4.544265 5.007049 6.080257 6.511480 6.537233 0.000000 3.896440 4.650216 2.160741 2.785954 4.869738 1.121149 2.728866 2.181875 3.329406 2.800936 3.682058 3.674375 4.959346 6.053008 5.205637 5.289166 5.964806 1.799314 0.000000 4.619415 3.972343 2.167580 2.780459 5.265720 2.735557 1.120232 3.329900 2.178612 2.797495 4.290622 3.620428 5.594567 6.593602 5.781749 5.776381 6.984476 3.746196 2.547286 0.000000 5.648254 4.761662 2.117130 3.418356 4.864781 3.390856 1.105329 3.899949 2.168871 2.654851 3.954287 4.492981 5.609957 6.007564 6.905691 7.180057 8.054747 4.222109 3.735505 1.800278 0.000000 2.248233 3.896279 3.446692 2.107751 6.610241 2.188498 3.876881 1.099252 3.415157 4.656970 5.191262 2.633243 6.982226 7.488589 3.665677 4.389139 4.039315 2.541098 2.477506 4.101315 4.921821 0.000000 3.410089 4.286822 2.771446 2.116796 5.956175 2.170093 3.346605 1.109200 2.797227 4.113660 4.473535 3.187284 6.690330 6.663189 4.874698 5.797613 5.320204 2.452939 3.091903 4.040958 4.155228 1.797337 0.000000 4.260694 3.522447 2.764261 2.117952 6.280626 3.339976 2.171274 2.797385 1.108721 4.097061 4.990446 3.136853 7.178932 7.159733 5.525104 6.278136 6.499457 4.146950 4.037083 3.090950 2.459081 3.793025 2.652610 0.000000 3.907161 2.370421 3.448591 2.099591 7.085780 3.877754 2.194440 3.410300 1.101690 4.648475 5.904216 2.517372 7.728312 8.197632 4.896285 5.319046 6.178863 4.921072 4.104749 2.479556 2.557601 4.197342 3.788059 1.799573 0.000000 6.272914 6.423148 2.158951 4.586308 2.825879 2.687733 2.878715 4.163318 4.289497 1.119182 2.205651 5.700757 2.861288 4.254393 7.592940 7.581320 8.468872 2.922750 2.543525 2.764384 3.213860 4.813947 4.679556 4.797417 5.008612 0.000000 6.887870 6.603830 2.111768 4.798375 2.668255 3.406341 2.560957 4.600834 3.997199 1.105226 2.145362 6.039272 3.416222 3.927072 8.263514 8.444159 9.225896 3.738010 3.713786 2.929584 2.272936 5.519356 4.813387 4.196501 4.671297 1.789111 0.000000 7.217851 7.523268 2.669680 5.296412 2.110009 3.468981 3.924294 4.503029 4.861065 2.146494 1.105089 6.666748 3.403328 2.559866 8.712555 9.208001 9.329300 3.125744 4.243872 4.646390 3.939059 5.321456 4.249946 4.649636 5.839915 3.090919 2.478420 0.000000 6.788005 7.525598 2.825584 5.258768 2.159573 2.902837 4.265488 4.199270 5.247899 2.205381 1.121590 6.520299 2.708179 2.858228 8.235428 8.577390 8.728816 2.192264 3.398040 4.670880 4.652988 4.724921 4.228268 5.331671 6.258846 2.566797 3.090900 1.790596 0.000000 8.720671 9.417940 4.825143 7.340447 2.176531 4.932695 6.002415 6.409193 7.277168 3.623102 2.806884 8.491446 1.121218 2.791731 10.057662 10.083424 10.587637 4.347182 4.920411 6.044747 6.249008 6.794640 6.662462 7.551780 8.149580 3.300369 4.182589 3.747966 2.570422 0.000000 9.880774 10.214901 5.502590 8.243041 2.119240 6.022033 6.449648 7.528258 7.877092 4.063503 3.419318 9.436254 1.104702 2.652651 11.229634 11.204666 11.920849 5.644761 6.025903 6.481615 6.400403 8.084707 7.756560 8.115303 8.641175 3.810118 4.153140 4.217229 3.738477 1.800373 0.000000 8.311394 8.603263 4.178410 6.746658 2.131271 4.608033 5.008968 6.145381 6.454811 2.788941 2.734578 7.857251 1.102863 3.400797 9.608034 9.499141 10.377324 4.427477 4.432710 4.876297 5.117068 6.679263 6.555030 6.862655 7.167715 2.198493 3.064438 3.768113 3.028109 1.799969 1.782782 0.000000 9.511740 9.806426 4.904885 7.605566 2.122646 5.692766 6.044311 6.787782 7.082517 3.986827 2.681061 8.976461 3.397007 1.104329 11.006098 11.465797 11.572229 5.194631 6.343152 6.681662 5.830517 7.542764 6.477852 6.803972 7.999618 4.677179 3.973407 2.312560 3.233831 3.810943 3.648017 4.231469 0.000000 10.487913 10.817158 5.838784 8.664451 2.121179 6.538470 6.935649 7.847081 8.180490 4.598674 3.406150 9.994031 2.666378 1.105067 11.946073 12.212971 12.543253 6.019995 6.937500 7.338035 6.734374 8.519011 7.732983 8.090848 9.046568 4.920755 4.565670 3.583554 3.853033 3.120693 2.396246 3.652904 1.787664 0.000000 9.501493 10.168203 5.271818 7.889253 2.181819 5.638581 6.606325 6.844972 7.670302 4.298190 2.804299 9.201669 2.788758 1.120598 10.962498 11.335745 11.381766 4.892060 6.132617 7.077837 6.657532 7.382376 6.655130 7.552482 8.656217 4.675176 4.660225 2.941502 2.760672 2.673326 3.090031 3.818346 1.800461 1.798641 0.000000 2.110642 2.423148 6.714493 3.886968 10.425497 5.965685 6.133956 4.716303 4.939117 8.061824 9.048773 2.557289 10.773043 11.470197 1.105768 2.174855 2.190824 6.720480 5.863732 6.035471 6.986370 4.330656 5.224524 5.441640 4.714481 8.115430 8.585338 9.116289 8.835696 10.757496 11.831495 10.213005 11.427482 12.454736 11.540682 0.000000 3.442294 4.039856 7.818300 5.376204 11.227059 6.888409 7.273919 6.023380 6.478639 8.923516 9.984265 4.136909 11.244749 12.401731 2.178256 1.105814 2.841852 7.597000 6.380036 6.806709 8.204146 5.425253 6.827141 7.259522 6.235220 8.655137 9.523353 10.312092 9.670178 11.135052 12.262507 10.546235 12.571177 13.310370 12.426244 2.541412 0.000000 2.745520 2.725260 6.356784 4.062927 9.803543 5.620245 5.658050 4.921957 4.976025 7.419044 8.607681 2.915555 9.857185 11.044918 2.180570 1.102773 3.517728 6.476516 5.075954 5.114320 6.541256 4.582016 5.823226 5.873024 4.667097 7.151046 7.923121 8.953107 8.433222 9.875066 10.848129 9.108131 11.201724 11.914635 11.185193 2.487299 1.789119 0.000000 2.725594 3.963775 6.574292 4.512501 9.736029 5.493082 6.266426 4.848912 5.734941 7.562015 8.534772 3.585746 9.658582 10.900296 2.184231 1.104929 2.824109 6.105457 4.873287 5.762127 7.289031 4.159306 5.770632 6.581441 5.746423 7.209501 8.273530 8.960353 8.133189 9.472931 10.678927 8.987139 11.157198 11.793423 10.866325 3.095369 1.792497 1.799741 0.000000 3.389131 4.844438 8.254484 5.666165 11.663637 7.153368 8.023179 5.941449 6.990047 9.521543 10.282133 4.556237 11.860351 12.612457 2.171950 2.842400 1.105192 7.620540 6.971584 7.892861 9.004468 5.135583 6.409299 7.454616 7.005159 9.470713 10.246906 10.423751 9.810448 11.612361 12.945382 11.373588 12.671446 13.625623 12.470611 2.549380 2.666968 3.842937 3.200124 0.000000 2.639056 4.383693 7.194823 4.664637 10.590219 6.126710 7.120543 4.751856 6.005362 8.537440 9.150893 3.809343 10.955694 11.415094 2.182003 3.522429 1.103450 6.508301 6.204503 7.222506 8.079343 3.991199 4.986798 6.267122 6.207197 8.663518 9.273514 9.153420 8.679598 10.716440 12.057560 10.593546 11.374737 12.469485 11.250905 2.525508 3.851243 4.347011 3.825615 1.792572 0.000000 2.668263 4.779459 7.090006 4.860494 10.237282 5.825766 7.120698 4.758784 6.310376 8.258049 8.885107 4.065903 10.364849 11.144497 2.182360 2.821944 1.104682 6.142243 5.621561 7.003551 8.177589 3.788847 5.289304 6.805688 6.573482 8.164290 9.094744 9.096845 8.304835 10.026866 11.451541 9.937247 11.278115 12.151158 10.924162 3.107986 3.191476 3.826178 2.625478 1.791477 1.791777 0.000000 1.1404485 0.1467524 0.1401833 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= 215 215 215 215 215 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 9845 LenP2D= 30902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.52D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -785.535373228307 -785.665990891589 -0.130617663282 -785.785908623382 -0.119917731793 -784.976380818122 0.809527805261 -785.831239771195 -0.854858953074 -785.911384175955 -0.080144404760 -785.914817150695 -0.003432974740 -785.915003697323 -0.000186546628 -785.915036261689 -0.000032564366 -785.914721864236 0.000314397454 -785.914720736576 0.000001127659 -785.914722610192 -0.000001873616 -785.914722669739 -0.000000059546 -785.914722725611 -0.000000055873 -785.914722727502 -0.000000001891 -785.914722727614 -0.000000000112 -785.914722727656 -0.000000000042 -785.914722728 17 7.822884156302e+02 -4.423998760163e+03 1.559794055643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.67749714e-01 1.11442094e+00 -5.69864425e-03 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004621854 0.014178936 0.006257982 0.025567700 -0.052027956 -0.030509563 0.005935572 -0.000437274 -0.018794451 -0.005797214 0.003448087 -0.019542077 -0.004890333 0.015720929 0.013838642 -0.006441109 -0.003389415 0.011182973 -0.004651756 -0.000636446 0.010076555 0.005063258 0.006337448 0.012320346 0.005943212 -0.009968242 0.008454286 -0.001197628 -0.005081280 0.016635641 -0.005357740 -0.013003977 -0.011214714 -0.028401814 0.027695263 0.038892311 -0.000117904 -0.015433871 -0.008026678 0.001478306 -0.011590436 -0.011122658 -0.000668817 0.001552736 0.004245789 0.000700155 -0.007906258 -0.009717600 0.006363505 0.004526800 0.002880529 0.002868987 -0.002490226 -0.000284899 0.002076218 -0.001847263 -0.004742971 0.002376203 0.002934910 -0.003175657 0.002240586 0.003086981 0.000830196 -0.003936466 -0.008079249 -0.001538093 -0.000935723 0.000627913 -0.005992973 -0.000641561 0.001688090 -0.005751322 -0.001896345 0.007595267 0.001777548 0.003698739 0.002598826 -0.002082128 0.001367105 0.004354239 0.004852026 0.000290255 0.000568393 -0.006505408 -0.000904316 0.005379226 -0.000155255 -0.000147363 0.007953948 0.008152007 -0.001953215 0.000498486 -0.001025423 0.001697851 0.000789961 -0.000808359 0.000556472 -0.000866088 0.001681815 -0.001941114 0.001145588 -0.001513839 0.000968050 0.009035384 0.006300038 -0.001001639 0.004152045 -0.003363338 0.006277917 0.002222286 -0.002260478 0.000598789 -0.001791453 0.000381450 -0.003478088 0.005780571 0.001913001 0.005721298 0.001217794 -0.002905467 0.001257906 -0.001998824 0.003662225 -0.004066085 0.001458149 -0.003302006 0.052027956 0.009768787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.929375427631 -785.929384750114 -0.000009322483 -785.929384706216 0.000000043898 -785.929384813676 -0.000000107460 -785.929384816213 -0.000000002537 -785.929384818935 -0.000000002722 -785.929384819111 -0.000000000176 -785.929384819093 0.000000000018 -785.929384819 8 7.820263210342e+02 -4.371326083415e+03 1.533566942167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783405 -18.728102 -14.025709 -13.992715 -13.988982 -10.028134 -9.953428 -9.929178 -9.926553 -9.922706 -9.921848 -9.916481 -9.915558 -9.909128 -9.909102 -9.886537 -9.881536 -0.988793 -0.907383 -0.868933 -0.837355 -0.825627 -0.714212 -0.698464 -0.683861 -0.638960 -0.634610 -0.620753 -0.590205 -0.580891 -0.549369 -0.520171 -0.513343 -0.483368 -0.474246 -0.434490 -0.428093 -0.421191 -0.416480 -0.414050 -0.405600 -0.399456 -0.393092 -0.386971 -0.382047 -0.370528 -0.364884 -0.350619 -0.344570 -0.343964 -0.342226 -0.336979 -0.325103 -0.323216 -0.320495 -0.315925 -0.310835 -0.308466 -0.304892 -0.298303 -0.290372 -0.278104 -0.234411 -0.212077 -0.198923 -0.170699 -0.157844 0.006695 0.057010 0.069725 0.078446 0.086491 0.089351 0.097175 0.104148 0.107321 0.110652 0.117994 0.121747 0.123286 0.125968 0.129577 0.136587 0.141105 0.144976 0.151060 0.151573 0.155892 0.157266 0.167984 0.172146 0.176494 0.180753 0.181694 0.187180 0.188797 0.190693 0.196291 0.198516 0.204646 0.205818 0.207907 0.216573 0.216982 0.226230 0.233095 0.239765 0.247212 0.254188 0.261891 0.269293 0.276885 0.280061 0.284566 0.289497 0.297307 0.299945 0.311529 0.320161 0.330137 0.332531 0.337780 0.341711 0.353172 0.358244 0.360487 0.372209 0.375814 0.376760 0.385252 0.389984 0.408700 0.413367 0.422465 0.443452 0.452700 0.459674 0.472406 0.478718 0.493772 0.502693 0.507705 0.515317 0.535922 0.557033 0.609004 0.633007 0.640126 0.680580 0.689136 0.698066 0.757171 0.783868 0.798630 0.814513 0.823382 0.831037 0.836831 0.856220 0.867556 0.884398 0.892261 0.900716 0.906896 0.933776 0.942214 0.943483 0.954496 0.969251 0.990206 1.012568 1.016292 1.028125 1.034167 1.040694 1.051743 1.058260 1.073772 1.095582 1.107333 1.109048 1.112020 1.122404 1.126937 1.136164 1.142114 1.172327 1.175493 1.186796 1.223685 1.234149 1.261332 1.272402 1.279931 1.296368 1.337026 1.381819 1.477679 1.487426 1.503067 1.573252 1.697859 1.761107 22.379722 22.482308 22.499983 22.528849 22.568672 22.583737 22.594856 22.617830 22.631582 22.636026 22.659165 22.669619 31.509846 31.527543 31.543882 41.541313 41.569749 29.116168 29.117778 22.046197 22.049399 22.050293 15.959350 15.961064 15.957489 15.957369 15.957492 15.957712 15.957810 15.958016 15.957500 15.958016 15.956235 15.956290 2.390038 2.715975 1.847288 1.786952 1.875600 1.512312 1.495474 1.528363 1.649292 1.418433 1.364255 1.491345 1.623835 1.588224 1.540962 1.388946 1.347444 1.375603 1.261178 1.100782 1.226948 1.202598 1.194485 1.250933 1.210106 1.244097 1.447265 1.288372 1.546135 1.372350 1.194708 1.143643 1.394979 1.068064 1.210263 1.295967 1.255052 1.288104 1.269879 1.427995 1.277889 1.397844 1.487052 1.281278 1.818656 2.306911 2.439624 1.958307 1.652410 1.684769 2.362374 2.023201 1.544843 1.193507 1.298726 1.444461 1.297065 1.295827 1.359697 1.182616 1.079718 1.232410 1.217680 1.184740 1.299540 1.348964 1.288649 1.351582 1.411092 1.321696 1.018980 1.297755 1.245280 1.218801 1.386973 1.359813 1.309257 1.128714 1.236088 1.125094 1.173824 1.176315 1.390370 1.167963 1.301241 1.790349 1.325542 1.593885 1.354692 1.420314 1.681112 1.518955 1.692619 1.727784 1.559585 1.536793 1.567430 1.700681 1.370361 1.357616 1.771541 1.807611 1.149695 1.150402 1.657324 1.546504 2.111102 1.972926 1.881520 2.150884 2.405958 1.781629 2.522877 1.980481 2.433690 2.271643 1.919850 2.225408 2.221224 2.315504 1.905149 2.256359 2.226283 2.240725 2.095013 2.995998 2.152932 1.899960 2.382027 2.028732 2.162379 2.339866 2.267710 2.339060 2.654841 2.480436 2.509922 2.558462 2.467576 2.823263 2.698722 2.857318 2.762494 2.883364 2.794513 2.783702 2.833528 2.980104 2.948278 2.813688 2.898486 3.077300 2.872366 2.857914 2.849932 2.635377 2.810457 2.677276 2.781758 2.639516 2.604375 2.654411 2.555229 2.665127 2.663947 2.598436 2.655658 2.637220 2.647415 2.656964 2.774308 2.827283 2.689878 2.628260 2.764373 2.748428 2.806934 2.741696 3.113442 3.352779 3.827422 3.627622 3.424386 3.627288 5.164950 5.299831 57.394889 57.407488 57.406527 57.394466 57.412384 57.404272 57.397118 57.380782 57.373123 57.397285 57.385959 57.389569 80.073074 80.072195 80.072439 105.847569 105.842638 7.820263210342D+02 PT4128S 2017-11-18T16:26:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.302448 -0.261084 -0.086061 -0.136395 -0.095099 -0.354277 -0.369184 -0.419972 -0.422743 -0.346249 -0.375791 0.293994 -0.629753 -0.629722 0.054835 -0.710270 -0.707254 0.205122 0.203951 0.204079 0.217524 0.241216 0.219171 0.224845 0.244463 0.192755 0.225380 0.228360 0.194646 0.196811 0.228114 0.224274 0.231863 0.222158 0.196594 0.230339 0.214862 0.265484 0.218488 0.210186 0.234074 0.222712 0.00000 -10.02813 -9.95343 -9.92918 -9.92655 -9.92271 -9.92185 -9.91648 -9.91556 -9.90913 -9.90910 -9.88654 -9.88154 -0.98879 -0.90738 -0.86893 -0.83735 -0.82563 -0.71421 -0.69846 -0.68386 -0.63896 -0.63461 -0.62075 -0.59020 -0.58089 -0.54937 -0.52017 -0.51334 -0.48337 -0.47425 -0.43449 -0.42809 -0.42119 -0.41648 -0.41405 -0.40560 -0.39946 -0.39309 -0.38697 -0.38205 -0.37053 -0.36488 -0.35062 -0.34457 -0.34396 -0.34223 -0.33698 -0.32510 -0.32322 -0.32049 -0.31593 -0.31084 -0.30847 -0.30489 -0.29830 -0.29037 -0.27810 -0.23441 -0.21208 -0.19892 -0.17070 -0.15784 0.00670 0.05701 0.06972 0.07845 0.08649 0.08935 0.09718 0.10415 0.10732 0.11065 0.11799 0.12175 0.12329 0.12597 0.12958 0.13659 0.14111 0.14498 0.15106 0.15157 0.15589 0.15727 0.16798 0.17215 0.17649 0.18075 0.18169 0.18718 0.18880 0.19069 0.19629 0.19852 0.20465 0.20582 0.20791 0.21657 0.21698 0.22623 0.23309 0.23977 0.24721 0.25419 0.26189 0.26929 0.27688 0.28006 0.28457 0.28950 0.29731 0.29994 0.31153 0.32016 0.33014 0.33253 0.33778 0.34171 0.35317 0.35824 0.36049 0.37221 0.37581 0.37676 0.38525 0.38998 0.40870 0.41337 0.42247 0.44345 0.45270 0.45967 0.47241 0.47872 0.49377 0.50269 0.50770 0.51532 0.53592 0.55703 0.60900 0.63301 0.64013 0.68058 0.68914 0.69807 0.75717 0.78387 0.79863 0.81451 0.82338 0.83104 0.83683 0.85622 0.86756 0.88440 0.89226 0.90072 0.90690 0.93378 0.94221 0.94348 0.95450 0.96925 0.99021 1.01257 1.01629 1.02812 1.03417 1.04069 1.05174 1.05826 1.07377 1.09558 1.10733 1.10905 1.11202 1.12240 1.12694 1.13616 1.14211 1.17233 1.17549 1.18680 1.22369 1.23415 1.26133 1.27240 1.27993 1.29637 1.33703 1.38182 1.47768 1.48743 1.50307 1.57325 1.69786 1.76111 22.37972 22.48231 22.49998 22.52885 22.56867 22.58374 22.59486 22.61783 22.63158 22.63603 22.65916 22.66962 31.50985 31.52754 31.54388 41.54131 41.56975 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 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1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13238 0.85933 0.94472 0.90972 1.04967 1.09951 1.27073 0.27390 0.31169 0.47635 1.13250 0.85922 0.96908 0.85969 1.19676 1.10656 1.08372 0.38576 0.31661 0.40465 1.15942 0.83087 0.83063 0.76247 0.90281 0.90565 1.19593 0.06899 0.03949 0.39025 1.15913 0.83118 0.81623 0.67865 0.96073 0.96260 1.17386 0.09674 0.08663 0.38088 1.15940 0.83094 0.83270 0.73170 0.89856 1.19956 0.90814 0.07688 0.38909 0.05827 1.17433 0.81418 0.73190 0.62481 0.87400 0.83905 0.92077 0.06502 0.10722 0.18340 1.17434 0.81418 0.73265 0.62227 0.87307 0.85781 0.89950 0.08728 0.12112 0.17165 1.17429 0.81420 0.73177 0.64361 0.87909 0.84914 0.91768 0.08104 0.13253 0.17534 1.17429 0.81418 0.73122 0.64193 0.88295 0.81974 0.94247 0.08335 0.10912 0.19157 1.17435 0.81415 0.73373 0.62113 0.80627 0.93703 0.88411 0.03932 0.18038 0.15989 1.17436 0.81415 0.73315 0.62170 0.79759 0.92020 0.90433 0.03591 0.20801 0.15313 1.17450 0.81438 0.79714 0.13642 0.85838 0.81712 0.79852 0.06767 0.07966 0.14619 1.17430 0.81434 0.73388 0.69022 0.94533 0.88965 0.83928 0.22617 0.18247 0.12374 1.17431 0.81432 0.73479 0.68159 0.87191 0.92538 0.87298 0.16310 0.21139 0.16437 1.17451 0.81409 0.75125 0.52564 0.67739 0.94997 0.89236 0.04300 0.06471 0.05070 1.17424 0.81434 0.72742 0.68025 0.92230 0.93563 0.85831 0.21523 0.23815 0.11967 1.17424 0.81431 0.72668 0.68918 0.91643 0.88327 0.91597 0.20314 0.15641 0.21016 0.51641 0.27468 0.50919 0.30551 0.50974 0.30173 0.51501 0.26770 0.50933 0.23868 0.51181 0.27213 0.51199 0.26762 0.50713 0.24150 0.51386 0.30193 0.51328 0.26123 0.51386 0.25810 0.51313 0.30851 0.50808 0.30739 0.51318 0.26487 0.51551 0.25509 0.51383 0.25772 0.51317 0.26579 0.50892 0.30544 0.51295 0.25416 0.50829 0.28299 0.50826 0.23504 0.50867 0.27861 0.50828 0.28465 0.50945 0.25906 0.50900 0.27311 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.327987 -0.314552 -0.086515 -0.146630 -0.085254 -0.334689 -0.353870 -0.398688 -0.390829 -0.350364 -0.362533 0.310031 -0.619374 -0.614144 0.056367 -0.685544 -0.689786 0.208905 0.185299 0.188524 0.217288 0.251988 0.216060 0.220393 0.251375 0.184214 0.225492 0.228038 0.178350 0.184524 0.221945 0.229398 0.228447 0.221037 0.185636 0.232885 0.208712 0.256694 0.212722 0.207062 0.231490 0.217884 0.00000 -6.73525287e-01 1.08368509e+00 -1.38478889e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7119 2.7545 -0.0352 3.2433 -101.5610 -106.3897 -104.0791 5.3556 0.2985 -1.2685 2.4490 -2.3798 -0.0692 5.3556 0.2985 -1.2685 40.4307 -39.3723 16.2525 -3.3973 60.0845 5.9967 6.4077 -13.1310 7.3483 -2.9298 -8339.1837 -946.6526 -541.6823 -33.5064 15.0470 -43.4813 13.0418 62.8643 15.2694 -1734.8555 -1551.7212 -255.4814 -35.5051 19.8226 -26.9815 0 -785.9293848 7.952E-9 8.432E-6 1.8207531,-1.7693212,-0.0514319,3.9817646,0.2219063,-0.943065 C01 [X(C12H25N3O2)] -0.6735253 1.0836851 -0.0138479 @ 0.000019326 0.000030678 0.000005778 -0.000006150 0.000002152 -0.000007870 -0.000009191 0.000001100 0.000003204 -0.000009769 -0.000004074 -0.000003823 -0.000008189 -0.000000768 0.000003258 0.000004980 0.000002859 0.000006893 0.000009114 -0.000005281 -0.000009179 0.000000034 0.000004799 0.000000578 -0.000011343 -0.000009646 -0.000012757 -0.000017614 0.000005707 0.000003891 0.000027676 -0.000004235 -0.000004460 0.000005699 -0.000040570 -0.000002375 -0.000004640 0.000013016 -0.000009420 -0.000005944 -0.000000836 0.000011755 -0.000025035 -0.000015490 0.000004236 0.000001166 0.000009231 -0.000013381 -0.000002913 -0.000000476 0.000014612 0.000000059 -0.000001571 0.000003214 0.000001026 0.000000792 -0.000000486 -0.000001862 0.000007543 -0.000005530 -0.000004416 0.000002572 -0.000009657 0.000000415 -0.000005888 0.000004680 0.000001380 -0.000007692 -0.000000444 0.000001442 -0.000004032 -0.000005716 -0.000001643 -0.000000839 -0.000009079 -0.000000089 0.000008334 -0.000004520 0.000004267 0.000005041 -0.000004857 -0.000005799 0.000000883 -0.000000860 -0.000000192 0.000000722 0.000003477 0.000001275 0.000009145 0.000008790 0.000002960 0.000011000 0.000004613 0.000001849 0.000010318 0.000004444 0.000002026 -0.000000425 -0.000002675 0.000003772 0.000006115 -0.000000734 0.000001378 0.000001940 0.000004192 0.000006983 -0.000004204 -0.000001372 0.000003558 -0.000005660 0.000003002 0.000000647 0.000003841 0.000000910 0.000005795 0.000004008 0.000005745 0.000001517 -0.000009927 -0.000000123 0.000004445 -0.000011220 0.000003680 0.000001996 -0.000008961 0.000008366 218.14729999999992 AuxInfo=1/0/N:16,17,13,14,11,10,6,7,8,9,15,12,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:12.3,16.1/rA:42OO1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000212375 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:16,17,13,14,11,10,6,7,8,9,15,12,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:12.3,16.1/rA:42OO1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4699.inp" -scrdir="/scratch/" chk=000212375-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212375 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000294 0.000065 0.085808 0.026715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.350088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1269.8034631368 220 508 220 67 67 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:16,17,13,14,11,10,6,7,8,9,15,12,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:12.3,16.1/rA:42OO1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357645 0.000000 4.907347 4.982281 0.000000 2.303681 2.346797 2.871641 0.000000 8.478716 8.771356 3.822193 6.659731 0.000000 3.958967 4.688899 1.486392 2.472394 4.530314 0.000000 4.649006 4.054910 1.486717 2.470675 4.926834 2.437528 0.000000 2.743242 3.708468 2.491956 1.474839 5.914604 1.542070 2.905669 0.000000 3.691983 2.854316 2.486577 1.475424 6.223497 2.903019 1.540071 2.486281 0.000000 6.221553 6.292589 1.485227 4.293989 2.512793 2.480086 2.465616 3.835214 3.820853 0.000000 7.090820 7.476123 2.514125 5.280171 1.483046 3.155189 3.812232 4.467094 4.955914 1.544071 0.000000 1.410602 1.264238 4.191571 1.379166 7.958817 3.643033 3.596565 2.533520 2.472179 5.554651 6.600678 0.000000 8.801678 9.216938 4.503930 7.201362 1.478012 4.935069 5.537856 6.442403 6.920108 3.117349 2.473643 8.394047 0.000000 9.492319 9.899422 4.921806 7.693810 1.477875 5.564974 6.116376 6.820077 7.278561 3.805925 2.453931 9.032750 2.442382 0.000000 1.502770 2.774299 6.347711 3.677789 9.916201 5.407799 5.947313 4.245109 4.934068 7.628885 8.553749 2.465238 10.160552 10.963455 0.000000 2.477932 3.255766 6.719157 4.331557 10.130757 5.785073 6.219869 4.951656 5.472163 7.827744 8.880356 3.163259 10.178273 11.300690 1.535606 0.000000 2.409053 4.187701 7.205930 4.677577 10.595300 6.087322 7.054874 4.856731 6.052519 8.480369 9.202250 3.681254 10.829603 11.523074 1.530924 2.570553 0.000000 4.641059 5.674364 2.124027 3.415848 4.157285 1.104152 3.394988 2.165599 3.895998 2.689108 2.790991 4.550543 4.544266 5.007049 6.080257 6.511480 6.537232 0.000000 3.896440 4.650216 2.160740 2.785954 4.869738 1.121149 2.728866 2.181875 3.329406 2.800935 3.682058 3.674375 4.959346 6.053007 5.205637 5.289166 5.964806 1.799314 0.000000 4.619415 3.972342 2.167580 2.780459 5.265721 2.735556 1.120232 3.329900 2.178612 2.797495 4.290622 3.620427 5.594568 6.593602 5.781750 5.776381 6.984475 3.746196 2.547286 0.000000 5.648253 4.761662 2.117130 3.418356 4.864781 3.390855 1.105330 3.899950 2.168870 2.654851 3.954286 4.492981 5.609957 6.007563 6.905692 7.180057 8.054746 4.222109 3.735504 1.800278 0.000000 2.248233 3.896279 3.446692 2.107752 6.610242 2.188498 3.876881 1.099251 3.415158 4.656970 5.191263 2.633244 6.982227 7.488589 3.665677 4.389138 4.039315 2.541097 2.477506 4.101315 4.921821 0.000000 3.410089 4.286821 2.771445 2.116795 5.956175 2.170092 3.346604 1.109200 2.797227 4.113659 4.473535 3.187284 6.690331 6.663189 4.874698 5.797612 5.320203 2.452939 3.091903 4.040958 4.155227 1.797337 0.000000 4.260694 3.522447 2.764260 2.117952 6.280626 3.339976 2.171273 2.797385 1.108721 4.097060 4.990446 3.136853 7.178932 7.159732 5.525105 6.278136 6.499456 4.146950 4.037082 3.090949 2.459081 3.793025 2.652610 0.000000 3.907161 2.370421 3.448591 2.099591 7.085780 3.877754 2.194439 3.410300 1.101690 4.648474 5.904216 2.517372 7.728313 8.197632 4.896285 5.319046 6.178863 4.921073 4.104748 2.479555 2.557601 4.197342 3.788059 1.799573 0.000000 6.272913 6.423148 2.158951 4.586308 2.825880 2.687733 2.878715 4.163318 4.289497 1.119181 2.205651 5.700757 2.861289 4.254393 7.592940 7.581319 8.468871 2.922750 2.543524 2.764384 3.213859 4.813947 4.679556 4.797416 5.008611 0.000000 6.887870 6.603829 2.111769 4.798375 2.668256 3.406341 2.560957 4.600834 3.997199 1.105227 2.145362 6.039272 3.416223 3.927072 8.263515 8.444159 9.225896 3.738011 3.713785 2.929584 2.272935 5.519356 4.813387 4.196501 4.671297 1.789111 0.000000 7.217850 7.523267 2.669680 5.296412 2.110009 3.468980 3.924294 4.503029 4.861065 2.146494 1.105089 6.666748 3.403329 2.559866 8.712555 9.208001 9.329299 3.125744 4.243872 4.646390 3.939059 5.321456 4.249946 4.649635 5.839915 3.090918 2.478420 0.000000 6.788005 7.525598 2.825585 5.258769 2.159573 2.902837 4.265489 4.199270 5.247900 2.205381 1.121591 6.520299 2.708179 2.858228 8.235428 8.577390 8.728816 2.192264 3.398040 4.670880 4.652988 4.724922 4.228269 5.331672 6.258846 2.566798 3.090901 1.790596 0.000000 8.720670 9.417940 4.825143 7.340447 2.176531 4.932695 6.002416 6.409193 7.277168 3.623102 2.806885 8.491446 1.121218 2.791730 10.057662 10.083424 10.587637 4.347182 4.920410 6.044747 6.249008 6.794640 6.662461 7.551780 8.149580 3.300369 4.182590 3.747966 2.570421 0.000000 9.880774 10.214900 5.502590 8.243041 2.119240 6.022032 6.449648 7.528258 7.877092 4.063502 3.419318 9.436254 1.104701 2.652651 11.229634 11.204665 11.920848 5.644761 6.025902 6.481615 6.400402 8.084707 7.756560 8.115303 8.641174 3.810118 4.153140 4.217229 3.738477 1.800373 0.000000 8.311394 8.603263 4.178410 6.746658 2.131271 4.608033 5.008968 6.145382 6.454811 2.788941 2.734579 7.857251 1.102863 3.400796 9.608034 9.499140 10.377323 4.427477 4.432710 4.876298 5.117068 6.679263 6.555030 6.862654 7.167715 2.198493 3.064438 3.768113 3.028109 1.799969 1.782782 0.000000 9.511739 9.806426 4.904886 7.605567 2.122645 5.692766 6.044311 6.787783 7.082517 3.986827 2.681061 8.976461 3.397007 1.104329 11.006098 11.465797 11.572229 5.194631 6.343151 6.681662 5.830517 7.542765 6.477853 6.803972 7.999618 4.677179 3.973407 2.312560 3.233831 3.810942 3.648017 4.231469 0.000000 10.487913 10.817157 5.838784 8.664451 2.121178 6.538470 6.935649 7.847081 8.180489 4.598674 3.406149 9.994031 2.666378 1.105067 11.946073 12.212971 12.543252 6.019995 6.937499 7.338034 6.734374 8.519011 7.732983 8.090848 9.046567 4.920755 4.565670 3.583554 3.853032 3.120693 2.396246 3.652903 1.787663 0.000000 9.501492 10.168202 5.271817 7.889252 2.181818 5.638580 6.606325 6.844972 7.670301 4.298190 2.804298 9.201669 2.788758 1.120598 10.962498 11.335745 11.381765 4.892060 6.132616 7.077836 6.657531 7.382376 6.655130 7.552482 8.656216 4.675175 4.660225 2.941501 2.760671 2.673326 3.090030 3.818345 1.800460 1.798641 0.000000 2.110643 2.423149 6.714493 3.886968 10.425497 5.965686 6.133956 4.716303 4.939118 8.061824 9.048773 2.557290 10.773043 11.470197 1.105768 2.174854 2.190824 6.720480 5.863733 6.035472 6.986371 4.330656 5.224524 5.441641 4.714482 8.115430 8.585338 9.116289 8.835697 10.757496 11.831495 10.213005 11.427483 12.454736 11.540682 0.000000 3.442294 4.039856 7.818300 5.376204 11.227060 6.888410 7.273919 6.023380 6.478640 8.923516 9.984265 4.136909 11.244750 12.401731 2.178256 1.105814 2.841852 7.597000 6.380037 6.806709 8.204146 5.425253 6.827141 7.259522 6.235220 8.655137 9.523353 10.312092 9.670178 11.135052 12.262506 10.546235 12.571177 13.310370 12.426244 2.541413 0.000000 2.745521 2.725260 6.356784 4.062927 9.803544 5.620246 5.658050 4.921957 4.976026 7.419044 8.607681 2.915555 9.857186 11.044918 2.180570 1.102773 3.517728 6.476516 5.075954 5.114320 6.541257 4.582017 5.823226 5.873025 4.667097 7.151046 7.923121 8.953107 8.433222 9.875067 10.848129 9.108131 11.201725 11.914635 11.185193 2.487300 1.789119 0.000000 2.725594 3.963775 6.574292 4.512501 9.736030 5.493083 6.266426 4.848912 5.734942 7.562014 8.534772 3.585747 9.658583 10.900296 2.184231 1.104929 2.824109 6.105458 4.873288 5.762127 7.289031 4.159307 5.770632 6.581441 5.746423 7.209501 8.273531 8.960353 8.133190 9.472932 10.678927 8.987140 11.157199 11.793423 10.866325 3.095369 1.792496 1.799741 0.000000 3.389132 4.844438 8.254484 5.666165 11.663637 7.153369 8.023179 5.941449 6.990048 9.521543 10.282134 4.556237 11.860352 12.612457 2.171950 2.842401 1.105193 7.620540 6.971585 7.892861 9.004469 5.135584 6.409299 7.454617 7.005159 9.470713 10.246906 10.423751 9.810448 11.612361 12.945382 11.373588 12.671447 13.625624 12.470611 2.549379 2.666969 3.842938 3.200125 0.000000 2.639057 4.383693 7.194823 4.664637 10.590219 6.126710 7.120543 4.751856 6.005363 8.537440 9.150893 3.809343 10.955695 11.415094 2.182003 3.522428 1.103451 6.508301 6.204504 7.222506 8.079343 3.991199 4.986798 6.267123 6.207198 8.663518 9.273515 9.153420 8.679598 10.716440 12.057560 10.593547 11.374737 12.469486 11.250905 2.525507 3.851243 4.347011 3.825615 1.792571 0.000000 2.668263 4.779459 7.090005 4.860494 10.237283 5.825766 7.120698 4.758784 6.310376 8.258049 8.885107 4.065903 10.364850 11.144497 2.182359 2.821944 1.104682 6.142243 5.621561 7.003551 8.177589 3.788847 5.289304 6.805688 6.573482 8.164290 9.094744 9.096845 8.304836 10.026866 11.451541 9.937247 11.278115 12.151158 10.924162 3.107985 3.191476 3.826178 2.625478 1.791477 1.791777 0.000000 C12H25N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:16,17,13,14,11,10,6,7,8,9,15,12,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:12.3,16.1/rA:42OO1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1404486 0.1467524 0.1401833 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= 11628 NPrTT= 57723 LenC2= 9845 LenP2D= 30902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.52D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -785.550372571866 -785.672791221247 -0.122418649381 -785.760779553595 -0.087988332348 -785.110535387390 0.650244166205 -785.873558462743 -0.763023075353 -785.926650961280 -0.053092498537 -785.929187734007 -0.002536772727 -785.929295469400 -0.000107735394 -785.929314240744 -0.000018771344 -785.929378562265 -0.000064321521 -785.929377424554 0.000001137711 -785.929379143196 -0.000001718641 -785.929379167899 -0.000000024703 -785.929379178965 -0.000000011066 -785.929379179454 -0.000000000488 -785.929379179512 -0.000000000058 -785.929379179516 -0.000000000004 -785.929379180 17 7.820263518824e+02 -4.371326308753e+03 1.533567114554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 402653184 MDV= 106986134 LenX= 106986134 LenY= 106937293 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= 24310 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909255. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.80D+02 6.59D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.02D+01 2.44D+00. 126 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 8.00D-02 2.19D-02. 126 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.84D-05 4.03D-04. 55 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.10D-09 4.94D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.47D-14 4.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 562 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.870 -2.322 144.040 4.997 2.625 130.398 276.319 4.801 247.554 14.892 9.927 213.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2575S 2017-11-18T16:37:37.000+01:00 -18.78340 -18.72810 -14.02571 -13.99271 -13.98899 -10.02813 -9.95343 -9.92918 -9.92655 -9.92271 -9.92184 -9.91648 -9.91555 -9.90912 -9.90910 -9.88653 -9.88154 -0.98879 -0.90738 -0.86893 -0.83735 -0.82562 -0.71421 -0.69846 -0.68386 -0.63896 -0.63461 -0.62075 -0.59020 -0.58089 -0.54937 -0.52017 -0.51334 -0.48337 -0.47425 -0.43449 -0.42809 -0.42119 -0.41648 -0.41405 -0.40560 -0.39946 -0.39309 -0.38697 -0.38205 -0.37053 -0.36488 -0.35062 -0.34457 -0.34396 -0.34223 -0.33698 -0.32510 -0.32322 -0.32049 -0.31592 -0.31083 -0.30847 -0.30489 -0.29830 -0.29037 -0.27810 -0.23441 -0.21207 -0.19892 -0.17070 -0.15785 0.00670 0.05701 0.06972 0.07845 0.08649 0.08935 0.09717 0.10415 0.10732 0.11066 0.11799 0.12175 0.12329 0.12597 0.12958 0.13659 0.14111 0.14498 0.15106 0.15158 0.15590 0.15727 0.16799 0.17215 0.17650 0.18075 0.18169 0.18718 0.18880 0.19070 0.19629 0.19851 0.20465 0.20582 0.20791 0.21658 0.21698 0.22623 0.23310 0.23977 0.24722 0.25419 0.26190 0.26930 0.27690 0.28006 0.28457 0.28950 0.29731 0.29996 0.31153 0.32016 0.33014 0.33253 0.33780 0.34172 0.35318 0.35825 0.36049 0.37221 0.37581 0.37675 0.38526 0.38999 0.40870 0.41336 0.42248 0.44346 0.45271 0.45968 0.47245 0.47873 0.49378 0.50269 0.50770 0.51532 0.53593 0.55703 0.60902 0.63301 0.64012 0.68059 0.68913 0.69807 0.75717 0.78386 0.79862 0.81452 0.82338 0.83105 0.83682 0.85621 0.86755 0.88440 0.89225 0.90072 0.90689 0.93378 0.94221 0.94348 0.95450 0.96925 0.99021 1.01257 1.01630 1.02812 1.03418 1.04069 1.05175 1.05827 1.07377 1.09559 1.10734 1.10905 1.11203 1.12240 1.12694 1.13617 1.14212 1.17233 1.17550 1.18680 1.22369 1.23415 1.26134 1.27240 1.27993 1.29637 1.33703 1.38182 1.47768 1.48741 1.50307 1.57325 1.69787 1.76111 22.37973 22.48231 22.49998 22.52885 22.56867 22.58373 22.59485 22.61783 22.63158 22.63603 22.65916 22.66962 31.50985 31.52754 31.54389 41.54131 41.56975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.327980 -0.314572 -0.086554 -0.146793 -0.085297 -0.334441 -0.353810 -0.398760 -0.390662 -0.350621 -0.362284 0.310100 -0.619385 -0.614148 0.056282 -0.685551 -0.689721 0.208848 0.185240 0.188498 0.217268 0.252020 0.216082 0.220343 0.251354 0.184251 0.225540 0.228006 0.178310 0.184513 0.221950 0.229397 0.228447 0.221040 0.185639 0.232902 0.208716 0.256709 0.212726 0.207042 0.231478 0.217876 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 O O N N N C C C C C C C C C C C C -0.327980 -0.314572 -0.086554 -0.146793 -0.085297 0.059647 0.051956 0.069342 0.081035 0.059170 0.044032 0.310100 0.016475 0.020978 0.289184 -0.007399 -0.033324 0.00000 -6.51126207e-01 -1.09660105e+00 -4.09758579e-02 2.09869656e+02 -2.32150799e+00 1.44039892e+02 4.99713972e+00 2.62494533e+00 1.30397534e+02 -3.1439 -1.7477 -0.0009 -0.0007 0.0003 9.0050 16.8642 23.0679 44.2039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0778 21.4394 44.1411 51.1386 60.9451 87.9772 94.9345 112.9960 127.9648 176.4691 192.4589 205.7115 209.7712 223.4664 236.7783 240.8979 270.7580 290.1952 313.2100 325.6134 352.5097 372.1028 392.8544 405.1282 425.1724 448.0052 460.3137 474.8799 517.5704 581.2843 632.4683 690.4486 756.0564 772.1312 795.5881 804.0031 826.2668 842.7655 900.5636 925.4590 941.5088 944.0443 988.0295 1001.0983 1024.6696 1031.4385 1049.9593 1058.3324 1061.7452 1075.1453 1090.7249 1099.1663 1106.9845 1128.0914 1140.6796 1151.7625 1156.3022 1179.1460 1182.1405 1199.3116 1208.4862 1222.9062 1261.3618 1266.6013 1281.8076 1290.4530 1299.1402 1318.3403 1321.4242 1334.9707 1339.6629 1352.5761 1365.0671 1369.4735 1378.8026 1394.3217 1394.7266 1412.4363 1417.4177 1441.4552 1454.7442 1457.1090 1459.4844 1460.7355 1462.6919 1463.7998 1464.4046 1467.8065 1473.0792 1474.8168 1477.1015 1480.7479 1486.6149 1487.1223 1633.9180 2832.3682 2840.2130 2848.2274 2854.7303 2859.1734 2871.1160 2976.3299 2980.2616 2985.7888 2990.1421 3019.2339 3027.5634 3028.2601 3034.6133 3039.8284 3049.6398 3050.7215 3078.7866 3079.9799 3086.8463 3090.3685 3094.8743 3096.2730 3102.9083 3117.1018 2.6307 3.6230 3.1579 2.9588 3.9775 3.8961 2.4023 5.3957 3.1395 2.9315 1.0691 2.2514 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