Gaussian 09 GINC-KIMIK2070 CBGUSER 000258783 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,4,7,3,5,6,2,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.3/rA:36NCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s4;s7s8;s5;s6;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2166.inp" -scrdir="/scratch/" chk=000258783.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 000258783 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 2 5 6 3 7 14 4 15 16 8 17 18 10 19 20 11 21 22 9 23 9 24 25 26 12 27 28 13 29 30 31 32 33 34 35 36 1.4973 1.4984 1.4991 1.5493 1.5118 1.1303 1.5329 1.1038 1.1052 1.5372 1.1073 1.1054 1.5413 1.111 1.1129 1.5405 1.1113 1.1138 1.3357 1.0905 1.5008 1.1082 1.1106 1.0891 1.5262 1.1091 1.1068 1.5258 1.1104 1.1068 1.0948 1.0997 1.0941 1.0947 1.1001 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 7 2 2 2 4 4 15 3 3 3 8 8 17 1 1 1 10 10 19 1 1 1 11 11 21 2 2 9 4 4 4 9 9 24 7 7 8 5 5 5 12 12 27 6 6 6 13 13 29 10 10 10 31 31 32 11 11 11 34 34 35 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 6 3 7 14 7 14 14 4 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 9 23 23 9 24 25 24 25 25 8 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.3311 112.4753 111.4386 115.0826 109.0378 106.059 111.3201 108.123 106.7624 110.0119 110.146 110.2999 110.382 109.6433 106.2953 111.1005 109.7814 110.1237 109.5916 109.9923 106.1282 110.2276 112.6427 108.8926 109.5027 109.1439 106.3082 110.9535 112.6341 107.9896 109.5743 108.9967 106.5269 123.0797 114.6131 122.2847 112.789 109.6542 109.7981 109.9855 108.5193 105.8542 123.7236 121.4856 114.7838 112.2646 109.8105 108.909 109.4257 110.0134 106.2368 112.2682 109.7374 108.9473 109.5138 110.0504 106.1364 111.7863 110.328 111.5142 107.2223 107.9458 107.8578 111.8021 110.3938 111.5692 107.0456 107.9428 107.8913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 1 7 7 7 14 14 14 1 1 3 3 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 23 23 4 4 24 24 25 25 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 7 14 3 7 14 10 19 20 10 19 20 11 21 22 11 21 22 4 15 16 4 15 16 4 15 16 9 23 9 23 9 23 8 17 18 8 17 18 8 17 18 9 24 25 9 24 25 9 24 25 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 8 26 8 26 7 26 7 26 7 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 59.2124 -66.6736 178.693 -68.32 165.794 51.1606 153.5178 -83.8522 33.8151 -78.411 44.219 161.8863 -69.9421 53.3122 170.663 161.5288 -75.2169 42.134 -172.9759 65.1249 -51.8995 -48.2749 -170.1741 72.8015 68.6929 -53.2063 -170.2307 148.5541 -33.1377 20.5241 -161.1677 -97.2692 81.039 60.5561 -60.8254 -177.3245 -177.6851 60.9335 -55.5657 -60.9131 177.7054 61.2062 -42.5154 -165.4518 78.6429 78.9772 -43.9593 -159.8645 -164.711 72.3525 -43.5527 -71.3142 50.6551 166.6026 164.2305 -73.8002 42.1473 48.2363 170.2056 -73.8469 -70.4675 51.5651 167.3733 164.5354 -73.432 42.3762 48.322 170.3545 -73.8373 -3.125 177.891 178.6944 -0.2896 14.0639 -166.8904 136.8154 -44.1389 -107.8188 71.2268 -63.1612 56.0549 175.893 174.6507 -66.1332 53.7049 58.2919 177.508 -62.6539 -65.1478 53.9003 173.8606 172.6926 -68.2593 51.701 56.3826 175.4307 -64.609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 216 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 7379 LenP2D= 24638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.84D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00200 0.00252 0.00362 0.00420 0.00477 0.00549 0.00575 0.00859 0.01191 0.01269 0.01449 0.01797 0.02993 0.03047 0.03391 0.03664 0.03999 0.04207 0.04628 0.04820 0.04830 0.04842 0.05082 0.05244 0.05429 0.05471 0.05525 0.05562 0.05608 0.05682 0.05842 0.05908 0.06723 0.07789 0.07862 0.08064 0.08382 0.08435 0.09176 0.09358 0.09547 0.10019 0.12055 0.12214 0.12303 0.13041 0.13107 0.14259 0.15129 0.15854 0.15979 0.15995 0.16002 0.16038 0.16089 0.16405 0.18658 0.19197 0.19705 0.20757 0.21596 0.21900 0.22683 0.23185 0.24306 0.26310 0.27579 0.28138 0.28324 0.28768 0.29738 0.29993 0.30712 0.30794 0.31416 0.31845 0.32201 0.32343 0.32428 0.32539 0.32580 0.32635 0.32701 0.32800 0.32912 0.32949 0.33003 0.33099 0.33227 0.33279 0.33558 0.33830 0.34047 0.34295 0.34330 0.34383 0.34770 0.34902 0.35677 0.36918 0.55724 RFO step: Lambda=-4.01809564D-08. 1 2 3 0.00837850 0.00003567 0.00000000 0.00002103 0.00000008 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.82526 2.80867 2.80454 2.94809 2.87899 2.10000 2.92238 2.09150 2.09439 2.92534 2.09561 2.09213 2.92680 2.11438 2.09197 2.92433 2.11660 2.09099 2.56853 2.07620 2.87216 2.09498 2.10035 2.07778 2.91471 2.09471 2.09634 2.91519 2.09417 2.09563 2.09169 2.08686 2.08953 2.09129 2.08628 2.08942 2.00035 1.99787 1.97320 2.01369 1.92398 1.84531 1.92768 1.87672 1.86853 1.93176 1.92421 1.90523 1.92430 1.90564 1.87154 1.93841 1.90434 1.92855 1.90453 1.92189 1.86442 1.97687 1.94971 1.87863 1.90089 1.88991 1.86338 1.99546 1.95468 1.86994 1.90188 1.88228 1.85249 2.16526 2.01163 2.10621 1.95083 1.92359 1.91991 1.91456 1.90791 1.84400 2.15424 2.08266 2.04628 1.97239 1.91670 1.88514 1.91107 1.92153 1.85311 1.97664 1.92426 1.87759 1.91382 1.91953 1.84728 1.93662 1.91772 1.94547 1.88347 1.88373 1.89512 1.93547 1.92524 1.94341 1.87579 1.88490 1.89705 1.08905 -1.10904 -3.12282 -1.23189 2.85320 0.83943 2.57980 -1.54909 0.49111 -1.37093 0.78338 2.82357 -1.17840 0.99574 3.02026 2.77113 -1.33790 0.68661 -3.01246 1.13699 -0.91456 -0.81627 -2.95000 1.28163 1.21692 -0.91682 -2.96837 2.53587 -0.62012 0.29006 -2.86594 -1.74821 1.37897 1.08781 -1.01230 -3.05720 -3.06170 1.12138 -0.92352 -1.00985 -3.10996 1.12833 -0.76701 -2.90092 1.35585 1.33298 -0.80093 -2.82734 -2.90904 1.24023 -0.78618 -1.10969 1.02973 3.04340 2.99259 -1.15117 0.86250 0.97253 3.11195 -1.15756 -1.01680 1.13484 3.14139 3.06444 -1.06710 0.93945 1.06077 -3.07077 -1.06422 0.00500 -3.14137 -3.12144 0.01537 0.23451 -2.90240 2.37359 -0.76332 -1.89526 1.25102 -1.09104 0.99043 3.09211 3.04959 -1.15213 0.94955 1.01851 3.09997 -1.08153 -1.06276 1.01326 3.12106 3.06304 -1.14413 0.96368 1.03856 3.11459 -1.06080 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 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 0.00002 0.00008 -0.00001 -0.00008 -0.00010 -0.00001 0.00006 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00004 0.00004 -0.00003 -0.00027 0.00016 0.00001 -0.00002 0.00002 -0.00004 0.00000 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00017 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00008 -0.00001 -0.00001 0.00001 0.00029 -0.00096 0.00001 -0.00010 -0.00001 0.00012 0.00018 -0.00022 0.00011 0.00002 -0.00004 -0.00008 0.00000 -0.00002 0.00005 -0.00003 -0.00004 -0.00003 0.00006 0.00000 0.00011 -0.00007 -0.00005 -0.00007 0.00003 0.00006 0.00054 -0.00004 -0.00033 -0.00015 -0.00001 -0.00006 0.00006 0.00009 -0.00016 -0.00008 -0.00002 0.00002 -0.00003 0.00010 0.00002 0.00000 -0.00010 0.00009 0.00003 0.00018 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-0.00033 -0.00024 -0.00027 -0.00030 -0.00020 -0.00024 0.00211 0.00228 0.00221 0.00234 0.00251 0.00244 0.00230 0.00247 0.00240 0.00438 0.00486 0.00457 0.00420 0.00468 0.00439 0.00435 0.00483 0.00454 -0.00009 -0.00012 0.00014 0.00011 0.00049 0.00052 0.00040 0.00042 0.00048 0.00051 0.00018 0.00009 0.00022 -0.00010 -0.00018 -0.00005 -0.00003 -0.00012 0.00001 -0.00126 -0.00133 -0.00120 -0.00183 -0.00190 -0.00176 -0.00156 -0.00163 -0.00149 2.82524 2.80870 2.80450 2.94800 2.87889 2.09998 2.92240 2.09151 2.09443 2.92532 2.09561 2.09211 2.92683 2.11442 2.09196 2.92409 2.11676 2.09101 2.56852 2.07622 2.87212 2.09498 2.10033 2.07777 2.91472 2.09470 2.09632 2.91535 2.09417 2.09558 2.09169 2.08684 2.08952 2.09122 2.08631 2.08941 2.00040 1.99818 1.97229 2.01368 1.92389 1.84530 1.92780 1.87689 1.86833 1.93186 1.92420 1.90521 1.92421 1.90565 1.87154 1.93843 1.90434 1.92850 1.90450 1.92192 1.86445 1.97696 1.94956 1.87869 1.90075 1.88999 1.86344 1.99594 1.95466 1.86965 1.90168 1.88234 1.85242 2.16531 2.01174 2.10605 1.95074 1.92357 1.91991 1.91454 1.90800 1.84403 2.15423 2.08255 2.04639 1.97238 1.91691 1.88496 1.91108 1.92156 1.85304 1.97690 1.92450 1.87728 1.91390 1.91942 1.84706 1.93658 1.91763 1.94543 1.88347 1.88374 1.89530 1.93546 1.92539 1.94332 1.87566 1.88490 1.89712 1.09289 -1.10528 -3.11878 -1.22705 2.85797 0.84447 2.58007 -1.54904 0.49119 -1.37108 0.78299 2.82322 -1.16957 1.00468 3.02892 2.78052 -1.32842 0.69583 -3.01187 1.13763 -0.91390 -0.81571 -2.94939 1.28226 1.21741 -0.91627 -2.96781 2.53544 -0.62078 0.28962 -2.86660 -1.74881 1.37815 1.08763 -1.01246 -3.05736 -3.06189 1.12122 -0.92369 -1.01008 -3.11016 1.12812 -0.76734 -2.90115 1.35559 1.33265 -0.80116 -2.82761 -2.90934 1.24003 -0.78642 -1.10757 1.03201 3.04561 2.99494 -1.14866 0.86494 0.97483 3.11442 -1.15516 -1.01243 1.13970 -3.13723 3.06864 -1.06242 0.94384 1.06512 -3.06594 -1.05968 0.00491 -3.14149 -3.12130 0.01548 0.23500 -2.90188 2.37399 -0.76289 -1.89477 1.25153 -1.09086 0.99052 3.09233 3.04950 -1.15231 0.94950 1.01847 3.09985 -1.08152 -1.06403 1.01192 3.11986 3.06121 -1.14603 0.96191 1.03700 3.11295 -1.06229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.039692 0.008384 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.115971e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 2 5 6 3 7 14 4 15 16 8 17 18 10 19 20 11 21 22 9 23 9 24 25 26 12 27 28 13 29 30 31 32 33 34 35 36 1.4951 1.4863 1.4841 1.5601 1.5235 1.1113 1.5465 1.1068 1.1083 1.548 1.1089 1.1071 1.5488 1.1189 1.107 1.5475 1.1201 1.1065 1.3592 1.0987 1.5199 1.1086 1.1115 1.0995 1.5424 1.1085 1.1093 1.5427 1.1082 1.109 1.1069 1.1043 1.1057 1.1067 1.104 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 3 7 2 2 2 4 4 15 3 3 3 8 8 17 1 1 1 10 10 19 1 1 1 11 11 21 2 2 9 4 4 4 9 9 24 7 7 8 5 5 5 12 12 27 6 6 6 13 13 29 10 10 10 31 31 32 11 11 11 34 34 35 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 6 3 7 14 7 14 14 4 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 9 23 23 9 24 25 24 25 25 8 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 114.6118 114.4695 113.0562 115.3761 110.2357 105.7287 110.4481 107.5282 107.0588 110.6816 110.249 109.1618 110.2545 109.1849 107.2311 111.0625 109.1107 110.4977 109.1216 110.116 106.8234 113.2664 111.7101 107.6375 108.9128 108.284 106.7639 114.3312 111.995 107.1397 108.9697 107.8469 106.1399 124.0601 115.258 120.6767 111.7741 110.2139 110.0025 109.6962 109.3151 105.6532 123.4289 119.3275 117.2431 113.0094 109.8189 108.0104 109.4963 110.0957 106.1752 113.2533 110.2519 107.578 109.6536 109.9809 105.8411 110.9602 109.8771 111.4671 107.9147 107.9298 108.5826 110.8943 110.3081 111.3493 107.475 107.9969 108.6928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 1 7 7 7 14 14 14 1 1 3 3 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 23 23 4 4 24 24 25 25 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 7 14 3 7 14 10 19 20 10 19 20 11 21 22 11 21 22 4 15 16 4 15 16 4 15 16 9 23 9 23 9 23 8 17 18 8 17 18 8 17 18 9 24 25 9 24 25 9 24 25 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 8 26 8 26 7 26 7 26 7 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 62.3978 -63.5434 -178.9241 -70.5822 163.4765 48.0958 147.8114 -88.7561 28.1385 -78.5483 44.8841 161.7787 -67.5175 57.0519 173.0479 158.7743 -76.6563 39.3397 -172.6012 65.1449 -52.4003 -46.7688 -169.0227 73.4321 69.7242 -52.5298 -170.0749 145.2949 -35.5305 16.6192 -164.2063 -100.1651 79.0094 62.3268 -58.0005 -175.1646 -175.4225 64.2502 -52.9139 -57.8603 -178.1876 64.6484 -43.9465 -166.2107 77.6845 76.3744 -45.8898 -161.9946 -166.6758 71.0599 -45.0448 -63.5805 58.9991 174.3742 171.463 -65.9574 49.4177 55.7218 178.3014 -66.3235 -58.2586 65.0215 -180.0118 175.5796 -61.1404 53.8264 60.7778 -175.9421 -60.9754 0.2866 -179.9872 -178.8454 0.8808 13.4364 -166.2951 135.9967 -43.7348 -108.5902 71.6783 -62.5119 56.7473 177.1647 174.7288 -66.012 54.4054 58.3561 177.6152 -61.9674 -60.8919 58.0553 178.8235 175.4992 -65.5536 55.2146 59.5054 178.4526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:12,13,10,11,8,9,4,7,3,5,6,2,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.3/rA:36NCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s4;s7s8;s5;s6;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497349 0.000000 2.570843 1.549293 0.000000 3.889438 2.524982 1.532894 0.000000 1.498413 2.502891 3.071603 4.418354 0.000000 1.499057 2.491062 3.144718 4.553456 2.476774 0.000000 2.450398 1.511816 2.527662 2.870681 3.009146 3.790930 0.000000 4.330813 2.994881 2.531647 1.537172 4.623116 5.374821 2.502419 0.000000 3.661680 2.504779 2.858883 2.530275 3.990615 4.949037 1.335680 1.500759 0.000000 2.493549 3.798503 4.585389 5.924731 1.541280 3.143268 4.115022 6.026629 5.184466 0.000000 2.504368 3.081462 3.957000 5.089318 3.816900 1.540474 4.290039 5.964862 5.473280 4.310808 0.000000 3.107457 4.204831 5.305428 6.438971 2.547026 4.042060 4.050818 6.256896 5.114882 1.526203 4.852177 0.000000 3.111197 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0.01963 -0.05385 -0.01708 0.05340 0.06149 -0.01212 0.00403 0.00643 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 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 1.15946 0.83079 0.82903 0.80869 0.95209 0.89125 1.14637 0.14792 0.04414 0.33254 1.17436 0.81404 0.73176 0.58252 0.79865 0.91493 0.87929 0.00406 0.11423 0.03663 1.17425 0.81422 0.72187 0.62628 0.86498 0.92161 0.88705 0.06004 0.22753 0.14465 1.17428 0.81424 0.72181 0.62988 0.87392 0.88823 0.90158 0.10223 0.14431 0.17672 1.17435 0.81418 0.73099 0.64201 0.90426 0.81542 0.90533 0.12920 0.07931 0.14863 1.17435 0.81416 0.73203 0.62957 0.90405 0.84201 0.87782 0.15705 0.05338 0.14334 1.17442 0.81398 0.75361 0.50638 0.93738 0.80759 0.86012 0.05982 0.17222 0.18481 1.17425 0.81425 0.72579 0.63391 0.90134 0.89069 0.88873 0.16753 0.13929 0.10599 1.17441 0.81414 0.75041 0.51083 0.91947 0.82416 0.86237 0.02488 0.20265 0.11442 1.17430 0.81421 0.72649 0.61043 0.87431 0.90661 0.87624 0.12368 0.16968 0.10046 1.17429 0.81424 0.72618 0.61078 0.89726 0.88078 0.88206 0.15465 0.14065 0.10051 1.17423 0.81436 0.72732 0.66562 0.91994 0.92299 0.87625 0.22484 0.22460 0.14301 1.17422 0.81436 0.72699 0.66689 0.89411 0.92868 0.89719 0.17957 0.22770 0.18083 0.50884 0.29565 0.51767 0.27518 0.51607 0.26408 0.51465 0.27995 0.51573 0.27804 0.51759 0.29150 0.51209 0.27090 0.51785 0.28923 0.51414 0.29660 0.51659 0.23894 0.51303 0.27632 0.51062 0.27893 0.52072 0.27178 0.51482 0.29190 0.51467 0.29296 0.51538 0.28788 0.51451 0.28937 0.51580 0.27776 0.51039 0.25643 0.51646 0.27098 0.51579 0.27884 0.50964 0.25124 0.51638 0.27088 -0.7835 -0.2015 -1.0925 1.3594 -80.8766 -82.1988 -83.4398 -0.6985 -1.0820 0.5352 1.2951 -0.0271 -1.2680 -0.6985 -1.0820 0.5352 -31.2475 3.1275 8.2202 -8.7321 4.6864 -0.5273 -8.3859 3.7884 2.7429 -1.0605 -2434.0843 -1183.6857 -534.0941 38.2161 -53.0302 43.8342 -46.6253 -32.0561 -36.6713 -613.2373 -503.6375 -279.1272 -6.3018 -18.2142 7.3501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:12,13,10,11,8,9,4,7,3,5,6,2,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.3/rA:36NCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s4;s7s8;s5;s6;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495062 0.000000 2.582273 1.560063 0.000000 3.916609 2.555278 1.546458 0.000000 1.486284 2.509004 3.129017 4.479156 0.000000 1.484097 2.505167 3.203871 4.626204 2.477762 0.000000 2.476269 1.523498 2.532888 2.874599 3.020438 3.810876 0.000000 4.375289 3.049778 2.551197 1.548021 4.671588 5.448482 2.536457 0.000000 3.699092 2.547153 2.873635 2.540067 4.006249 4.997898 1.359207 1.519879 0.000000 2.535030 3.814150 4.655108 5.980544 1.548796 3.208783 4.097351 6.044705 5.156204 0.000000 2.547495 3.144082 4.035078 5.189929 3.842361 1.547489 4.363097 6.089764 5.584759 4.386526 0.000000 3.107379 4.166315 5.334613 6.450641 2.577846 4.011931 3.999902 6.264482 5.074059 1.542399 4.810097 0.000000 3.079385 3.805427 5.060450 6.120589 4.273446 2.580588 4.606093 6.742184 5.919964 4.387269 1.542650 4.344187 0.000000 2.090670 1.111274 2.170944 2.848096 3.419649 2.617606 2.132906 3.547085 3.103998 4.565777 2.664945 4.779563 3.322642 0.000000 2.898274 2.203162 1.106774 2.191243 3.581418 2.972233 3.486219 3.512169 3.939609 5.052413 3.706271 5.894626 4.981605 2.459828 0.000000 2.787835 2.190248 1.108302 2.178608 2.762674 3.524642 2.883379 2.767632 3.099911 4.300055 4.665363 5.145834 5.650735 3.083089 1.783258 0.000000 4.208912 2.767920 2.178124 1.108948 5.068237 4.773322 3.127222 2.179635 2.918772 6.507520 4.998279 6.848029 5.880161 2.611821 2.546980 3.091282 0.000000 4.758857 3.521036 2.194598 1.107107 5.189403 5.309091 3.936068 2.191095 3.484452 6.729497 5.933381 7.348693 7.008559 3.813991 2.494943 2.554192 1.779358 0.000000 2.165925 3.038314 3.135276 4.570111 1.118879 2.662906 3.793168 4.954086 4.606551 2.184957 4.191223 3.525614 4.909663 3.948221 3.370454 2.539783 5.272144 5.068548 0.000000 2.105136 2.531081 3.049009 4.130820 1.107023 3.389477 2.516907 3.984584 3.249404 2.167965 4.644643 2.772081 5.005420 3.583413 3.791570 2.545062 4.829136 4.861763 1.786589 0.000000 2.168457 2.785291 2.897839 4.341709 2.910627 1.120059 4.247639 5.386176 5.248053 3.886788 2.185435 4.908075 3.532417 2.938805 2.341037 3.176210 4.557586 4.818450 2.680965 3.752103 0.000000 2.096377 3.424691 4.118794 5.602920 2.544500 1.106506 4.566240 6.328780 5.787222 2.765348 2.160702 3.718613 2.808704 3.655454 3.908633 4.222276 5.835840 6.253638 2.641730 3.618019 1.779867 0.000000 2.642655 2.226338 3.515301 3.965382 3.125216 4.007622 1.098680 3.535516 2.139701 3.804860 4.440087 3.319779 4.312276 2.662325 4.385070 3.797512 4.124396 5.033665 4.108050 2.682562 4.685693 4.597488 0.000000 5.351786 3.951625 3.502215 2.193477 5.742429 6.389290 3.325845 1.108613 2.162136 7.081698 6.870081 7.185492 7.471659 4.240044 4.353120 3.827480 2.434478 2.608737 6.058065 5.041398 6.329810 7.317903 4.223836 0.000000 4.792975 3.669194 2.949686 2.192892 4.757259 5.896699 3.177363 1.111456 2.159369 6.113026 6.752681 6.453225 7.454898 4.370917 3.899206 2.739860 3.085586 2.443063 4.887842 3.956319 5.753340 6.671096 4.119624 1.768976 0.000000 4.540782 3.535493 3.964578 3.535461 4.714172 5.914767 2.126115 2.246986 1.099516 5.664107 6.461104 5.339694 6.605451 4.040716 5.037654 4.093889 3.848985 4.398480 5.400910 3.840258 6.258765 6.632173 2.458371 2.513048 2.669685 0.000000 2.791736 4.249993 5.091390 6.523005 2.188980 2.927083 4.810228 6.798170 5.973758 1.108473 3.998495 2.179202 3.984954 4.826685 5.270680 4.841194 6.961434 7.242697 2.557361 3.089548 3.635373 2.151993 4.529944 7.838386 6.937689 6.566082 0.000000 3.462556 4.626130 5.237085 6.532915 2.166068 4.112795 4.813210 6.498927 5.695925 1.109336 5.401790 2.187558 5.476060 5.489119 5.658612 4.667840 7.191544 7.181850 2.421370 2.518090 4.613572 3.598431 4.581682 7.556284 6.381905 6.133540 1.773259 0.000000 2.861249 2.891470 3.667561 4.570568 4.297044 2.193175 4.109278 5.561618 5.194407 5.098290 1.108185 5.446025 2.181237 2.097832 3.312450 4.508062 4.191365 5.307863 4.650607 4.916374 2.531338 3.086860 4.346114 6.223415 6.337963 6.101555 4.885231 6.110714 0.000000 3.467682 4.113327 4.769250 5.947331 4.609621 2.158946 5.421086 6.989366 6.607169 5.064611 1.108957 5.633041 2.186022 3.636949 4.222673 5.361566 5.740280 6.564633 4.762709 5.510607 2.442222 2.466092 5.539193 7.767848 7.617693 7.520657 4.485261 6.008880 1.768836 0.000000 3.529979 4.272287 5.363945 6.293673 2.865493 4.697116 3.738594 5.850000 4.591702 2.196722 5.546912 1.106873 5.143102 4.994014 6.095199 5.094923 6.760239 7.192868 3.828144 2.609122 5.508549 4.570907 3.024963 6.719507 5.954238 4.674144 3.104747 2.530601 6.030096 6.456052 0.000000 2.758099 3.729140 5.100180 6.155593 2.802512 3.614968 3.600968 6.056770 4.808129 2.181002 4.103880 1.104318 3.442080 4.121398 5.621265 5.145692 6.382181 7.130307 3.850642 3.076847 4.632201 3.491673 2.813309 6.910178 6.432870 5.115744 2.553853 3.100228 4.677863 4.997274 1.787924 0.000000 4.093239 5.234209 6.409369 7.552927 3.540694 4.793624 5.077791 7.358639 6.139541 2.202258 5.491041 1.105733 4.840726 5.783375 6.916024 6.199335 7.934575 8.445083 4.367699 3.803380 5.718407 4.307510 4.326558 8.267100 7.525449 6.331891 2.503515 2.560699 6.234365 6.210110 1.789239 1.794551 0.000000 3.446997 4.488469 5.717501 6.915489 4.343365 2.855516 5.258101 7.490534 6.610163 4.096443 2.195952 4.075248 1.106665 4.208584 5.631434 6.146474 6.793733 7.780310 4.938715 5.186835 3.845426 2.633977 4.864700 8.294890 8.103847 7.258339 3.484223 5.124789 3.105766 2.535084 5.026643 3.303910 4.353439 0.000000 2.744833 3.333291 4.777260 5.725437 3.910939 2.823274 3.813255 6.118903 5.127906 4.035821 2.186504 3.707438 1.104013 2.936470 4.939836 5.345877 5.514705 6.708011 4.741860 4.449362 3.857057 3.161052 3.358605 6.818586 6.845407 5.704267 3.896132 5.143763 2.559315 3.102822 4.361197 2.689914 4.293756 1.782504 0.000000 4.089160 4.596915 5.819834 6.729125 5.351590 3.541663 5.341916 7.391962 6.595517 5.475838 2.200951 5.320886 1.105672 3.908046 5.679427 6.525996 6.324168 7.610625 5.980293 6.037174 4.369497 3.820821 5.038480 8.013598 8.197570 7.245995 5.055334 6.566272 2.509183 2.549567 6.087533 4.350806 5.749697 1.789783 1.795492 0.000000 0.9750208 0.5138328 0.4170136 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= 175 175 175 175 175 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 7384 LenP2D= 24597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.91D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.698540975996 -524.804259188596 -0.105718212601 -525.043226738047 -0.238967549451 -525.041414866704 0.001811871343 -525.045279114225 -0.003864247521 -525.045429977679 -0.000150863454 -525.045450662574 -0.000020684894 -525.045457648482 -0.000006985909 -525.045457816038 -0.000000167555 -525.045457979015 -0.000000162977 -525.045458025218 -0.000000046203 -525.045458030220 -0.000000005002 -525.045458030378 -0.000000000158 -525.045458030371 0.000000000008 -525.045458030370 0.000000000001 -525.045458030 15 5.224108130063e+02 -2.942258203780e+03 1.032699758673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 402653184 MDV= 281225847 LenX= 281225847 LenY= 281194430 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.08251369e-01 -7.92853009e-02 -4.29819548e-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 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 0.000660168 -0.000214414 -0.011323620 0.005485262 -0.006981064 0.003108978 0.002191519 -0.003117609 -0.001537049 -0.004765915 -0.003328013 -0.003757976 0.001115001 -0.001654515 0.005663489 0.001119378 0.002964176 0.006180091 0.016161061 -0.007230808 -0.000167037 -0.009137557 -0.001440894 -0.004595687 -0.018005481 0.008305419 0.003258802 0.000395145 0.001920388 -0.005262836 -0.001265698 -0.003408610 -0.004221321 0.001051096 -0.003166496 0.005065271 -0.000384008 0.003227405 0.005945551 -0.000863209 0.010514188 -0.005356321 -0.000003028 -0.001992585 -0.000992703 0.000129485 0.002483765 0.001058437 0.001117347 -0.000462008 0.001280408 -0.001352124 -0.000136589 -0.000944780 -0.000511188 -0.002358921 -0.003739032 0.002593324 -0.003229199 0.000237032 -0.002608247 0.000742795 -0.003128147 -0.004508240 -0.002349203 0.001572238 0.002094864 0.001344395 0.004711893 -0.000662938 0.000931832 0.000077904 -0.001307810 0.000416105 -0.000407277 0.001571172 0.005132580 0.006275215 -0.000889051 0.001054659 -0.000459294 0.000267983 0.001359335 -0.001074551 0.002457067 -0.000759903 -0.001889924 0.000334064 -0.000993079 -0.000965416 -0.004742688 0.006282103 0.000401202 -0.000699594 -0.003447049 0.001261161 0.006968020 0.002847918 0.001825568 0.006782696 0.000360803 -0.003999233 -0.001857210 0.002524519 0.001348928 0.001069333 -0.006141426 0.004550034 0.018005481 0.004263181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -525.049975409197 -525.050412947855 -0.000437538657 -525.050411594581 0.000001353274 -525.050414266260 -0.000002671678 -525.050457078901 -0.000042812642 -525.050457294804 -0.000000215902 -525.050457284292 0.000000010512 -525.050457454085 -0.000000169793 -525.050457461924 -0.000000007839 -525.050457462049 -0.000000000125 -525.050457462089 -0.000000000040 -525.050457462086 0.000000000003 -525.050457462 12 5.220763382276e+02 -2.933499470293e+03 1.028528840572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 402653184 MDV= 281225847 LenX= 281225847 LenY= 281194430 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.973996 -9.919095 -9.907793 -9.904506 -9.893085 -9.891941 -9.890203 -9.886385 -9.886232 -9.883961 -9.882244 -9.870205 -9.867407 -0.825609 -0.741556 -0.697329 -0.682181 -0.661826 -0.648546 -0.604877 -0.580684 -0.542385 -0.534495 -0.519498 -0.485470 -0.452803 -0.436132 -0.411193 -0.410326 -0.398962 -0.382419 -0.378020 -0.368791 -0.358334 -0.348596 -0.346781 -0.338285 -0.327109 -0.324903 -0.318486 -0.302235 -0.290590 -0.289455 -0.284427 -0.283479 -0.275522 -0.272845 -0.268395 -0.259837 -0.205228 -0.147990 -0.011366 0.086627 0.087856 0.093465 0.096596 0.106881 0.116068 0.118852 0.125993 0.128082 0.133856 0.137578 0.138751 0.144226 0.153992 0.158839 0.165243 0.171871 0.176654 0.180920 0.186619 0.190279 0.193110 0.195923 0.203524 0.205969 0.209831 0.218235 0.219932 0.225886 0.229489 0.239692 0.241376 0.253873 0.257505 0.274600 0.278110 0.283598 0.287252 0.296388 0.303220 0.316985 0.327919 0.329255 0.338753 0.348700 0.354373 0.361046 0.366781 0.374177 0.383117 0.395396 0.405753 0.409510 0.422238 0.431636 0.441865 0.450279 0.454945 0.468973 0.481300 0.497863 0.503676 0.506779 0.527165 0.544299 0.560184 0.569834 0.608691 0.620952 0.658931 0.665065 0.689453 0.728080 0.810050 0.867374 0.877771 0.886696 0.904891 0.918865 0.940086 0.943392 0.957911 0.989824 0.996702 1.007472 1.011817 1.032317 1.041035 1.061351 1.081060 1.090860 1.098926 1.114421 1.124525 1.143420 1.147340 1.155931 1.158336 1.176353 1.199873 1.218435 1.234723 1.258027 1.294119 1.334519 1.369850 1.386620 1.391929 1.432014 1.501720 1.581764 22.419329 22.515949 22.547545 22.568133 22.607208 22.634989 22.649628 22.668448 22.674347 22.676847 22.684441 22.740908 31.574560 22.049127 15.958929 15.958429 15.958582 15.958074 15.956680 15.958439 15.955288 15.958505 15.957398 15.958401 15.957826 15.957743 1.680163 1.393445 1.363139 1.409690 1.510241 1.480434 1.425520 1.436723 1.409733 1.345468 1.311593 1.371529 1.149879 1.002613 1.075447 1.089689 0.986795 1.010788 1.003004 1.001030 1.169118 1.147927 1.147349 1.154054 1.104212 1.150707 1.280197 1.254341 1.101803 1.186935 1.130019 1.236295 1.250822 1.258165 1.229957 1.329020 1.169227 1.737679 1.371637 1.107053 1.048452 1.115291 1.088822 1.093110 1.076580 1.018686 1.199301 1.133824 1.151108 1.127339 1.173382 1.168011 1.181641 1.174821 1.175770 1.251184 1.092183 1.164081 1.292662 1.165754 1.113656 1.264361 1.091833 1.291638 1.203152 1.342920 1.464404 1.226433 1.326562 1.174698 1.250860 1.548849 1.290501 1.295825 1.325696 1.408108 1.438733 1.447949 1.311172 1.497714 1.448956 1.652796 1.452279 1.712435 1.441085 1.546559 1.511909 1.818245 1.795171 2.110835 1.766128 1.731803 2.112162 2.070154 1.987783 2.433162 2.486048 2.124168 2.518823 1.998137 2.250205 2.134960 2.032181 2.213041 1.875966 2.083501 1.767581 1.693025 2.674501 1.820744 1.856372 2.076219 2.423111 2.822059 2.589103 2.913298 2.991112 2.776392 3.004551 3.005374 2.931650 2.948880 3.001737 2.979828 2.946220 2.844472 2.710238 2.673282 2.619938 2.620320 2.700819 2.640203 2.677869 2.691107 2.691167 2.778376 2.660837 2.669885 2.617687 2.708694 2.705280 2.723415 2.709473 2.719868 2.781142 2.875959 2.833923 2.863792 3.178624 3.738227 57.407709 57.408810 57.413194 57.407963 57.400153 57.404207 57.398847 57.379331 57.384774 57.378849 57.385947 57.387787 80.071670 5.220763382276D+02 PT3369.500S 2018-02-21T20:23:56.000+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 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 -0.142278 -0.050472 -0.442489 -0.427181 -0.343673 -0.327757 -0.270332 -0.441781 -0.197745 -0.376409 -0.381391 -0.693172 -0.690562 0.195506 0.207149 0.219849 0.205405 0.206231 0.190903 0.217013 0.192924 0.189262 0.244474 0.210650 0.210453 0.207494 0.193278 0.192373 0.196731 0.196129 0.206431 0.233188 0.212564 0.205370 0.239122 0.212743 0.00000 -9.89194 -9.89020 -9.88638 -9.88623 -9.88396 -9.88224 -9.87021 -9.86741 -0.82561 -0.74156 -0.69733 -0.68218 -0.66183 -0.64855 -0.60488 -0.58068 -0.54239 -0.53450 -0.51950 -0.48547 -0.45280 -0.43613 -0.41119 -0.41033 -0.39896 -0.38242 -0.37802 -0.36879 -0.35833 -0.34860 -0.34678 -0.33829 -0.32711 -0.32490 -0.31849 -0.30223 -0.29059 -0.28946 -0.28443 -0.28348 -0.27552 -0.27284 -0.26840 -0.25984 -0.20523 -0.14799 -0.01137 0.08663 0.08786 0.09347 0.09660 0.10688 0.11607 0.11885 0.12599 0.12808 0.13386 0.13758 0.13875 0.14423 0.15399 0.15884 0.16524 0.17187 0.17665 0.18092 0.18662 0.19028 0.19311 0.19592 0.20352 0.20597 0.20983 0.21824 0.21993 0.22589 0.22949 0.23969 0.24138 0.25387 0.25750 0.27460 0.27811 0.28360 0.28725 0.29639 0.30322 0.31698 0.32792 0.32925 0.33875 0.34870 0.35437 0.36105 0.36678 0.37418 0.38312 0.39540 0.40575 0.40951 0.42224 0.43164 0.44187 0.45028 0.45495 0.46897 0.48130 0.49786 0.50368 0.50678 0.52717 0.54430 0.56018 0.56983 0.60869 0.62095 0.65893 0.66506 0.68945 0.72808 0.81005 0.86737 0.87777 0.88670 0.90489 0.91886 0.94009 0.94339 0.95791 0.98982 0.99670 1.00747 1.01182 1.03232 1.04104 1.06135 1.08106 1.09086 1.09893 1.11442 1.12452 1.14342 1.14734 1.15593 1.15834 1.17635 1.19987 1.21843 1.23472 1.25803 1.29412 1.33452 1.36985 1.38662 1.39193 1.43201 1.50172 1.58176 22.41933 22.51595 22.54754 22.56813 22.60721 22.63499 22.64963 22.66845 22.67435 22.67685 22.68444 22.74091 31.57456 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 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 1.15936 0.83093 0.82069 0.78605 0.95734 0.89801 1.16258 0.15212 0.03778 0.34023 1.17437 0.81405 0.73217 0.58377 0.79821 0.91908 0.87444 0.00486 0.11970 0.03938 1.17428 0.81423 0.72167 0.63342 0.85749 0.91934 0.88379 0.05838 0.22674 0.14800 1.17430 0.81425 0.72199 0.63572 0.87069 0.88165 0.90016 0.10620 0.13724 0.17534 1.17434 0.81421 0.73086 0.64028 0.90753 0.81395 0.90355 0.13428 0.07454 0.14660 1.17434 0.81418 0.73193 0.62756 0.90177 0.84604 0.87770 0.15527 0.05358 0.14808 1.17446 0.81400 0.75351 0.52436 0.92620 0.80404 0.85188 0.05700 0.17290 0.18448 1.17428 0.81426 0.72518 0.64359 0.89561 0.88532 0.88748 0.16687 0.13297 0.11532 1.17446 0.81417 0.75041 0.52926 0.90528 0.82286 0.85068 0.02363 0.19880 0.12305 1.17432 0.81422 0.72603 0.61587 0.87621 0.90182 0.86890 0.13133 0.16720 0.09757 1.17431 0.81425 0.72548 0.61794 0.90063 0.87763 0.87245 0.17426 0.14549 0.08589 1.17426 0.81438 0.72554 0.67800 0.91170 0.92276 0.86645 0.21856 0.22956 0.14039 1.17426 0.81439 0.72565 0.67806 0.90078 0.91897 0.88124 0.20079 0.20999 0.16527 0.51601 0.27561 0.51629 0.27812 0.51472 0.27241 0.51367 0.28427 0.51467 0.28159 0.51466 0.29864 0.51437 0.26949 0.51448 0.29788 0.51719 0.28780 0.51367 0.25202 0.51252 0.27628 0.51019 0.27961 0.51588 0.28398 0.51524 0.29336 0.51324 0.29342 0.51588 0.28782 0.51325 0.28806 0.51105 0.28772 0.50863 0.25510 0.51178 0.28099 0.51070 0.28837 0.50874 0.25734 0.51159 0.28201 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 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 -0.145070 -0.060035 -0.437328 -0.417545 -0.340132 -0.330467 -0.262838 -0.440870 -0.192599 -0.373452 -0.388333 -0.681609 -0.669416 0.208380 0.205587 0.212868 0.202060 0.203734 0.186696 0.216144 0.187642 0.195014 0.234310 0.211203 0.210197 0.200138 0.191399 0.193335 0.196296 0.198688 0.201239 0.236270 0.207234 0.200934 0.233920 0.206403 0.00000 -2.81833295e-01 -9.16468279e-02 -3.87629610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7163 -0.2329 -0.9853 1.2402 -80.6894 -82.0968 -83.6972 -0.8891 -1.0784 0.6823 1.4717 0.0644 -1.5361 -0.8891 -1.0784 0.6823 -31.2917 2.5148 9.7748 -8.2588 4.1006 -0.5911 -8.7046 3.9878 3.5118 -1.2823 -2426.5195 -1187.6878 -558.0872 37.1772 -44.8056 44.1061 -43.8656 -27.9504 -32.7176 -610.4708 -507.2377 -283.8837 -5.0775 -16.4740 7.7145 0 -525.0504575 2.06E-9 5.805E-6 1.0941796,0.0478676,-1.1420472,-0.6609985,-0.8017399,0.5072769 C01 [X(C12H23N1)] -0.2818333 -0.0916468 -0.3876296 @ 0.000004041 -0.000007227 0.000007098 -0.000007494 -0.000009635 0.000006786 0.000008287 0.000007768 -0.000010945 0.000005233 -0.000005096 0.000009210 -0.000012133 0.000012124 0.000012929 0.000003690 -0.000002525 0.000006172 0.000008581 -0.000000829 -0.000005414 0.000000392 -0.000007493 -0.000012368 -0.000010615 0.000005817 -0.000002585 -0.000002973 -0.000004704 -0.000005829 0.000002051 0.000011443 0.000007607 -0.000004497 0.000004461 0.000007264 0.000002150 0.000007812 0.000001429 0.000009768 0.000002437 -0.000003779 -0.000003771 -0.000005149 0.000004464 -0.000001187 -0.000001244 0.000003113 0.000002078 -0.000002404 0.000004273 0.000004531 -0.000000480 -0.000001016 0.000005017 -0.000005305 0.000000524 -0.000006050 0.000003521 -0.000001005 0.000001222 -0.000006652 -0.000000485 -0.000004590 0.000000086 -0.000003364 -0.000004217 0.000003309 -0.000002880 0.000001318 -0.000005592 0.000000974 -0.000001045 -0.000003732 -0.000002438 0.000007020 -0.000001656 -0.000000988 0.000006566 0.000003754 -0.000002178 -0.000007776 -0.000002744 0.000001727 0.000002950 -0.000010557 -0.000006443 0.000006108 0.000008829 0.000000323 -0.000002409 0.000003570 -0.000003764 -0.000003934 0.000002784 -0.000007867 -0.000000782 0.000005481 -0.000003386 0.000008134 -0.000006150 -0.000000241 -0.000014784 0.000000903 -0.000003119 -0.000000880 0.000005077 0.000006201 158.13509999999997 AuxInfo=1/0/N:12,13,10,11,8,9,4,7,3,5,6,2,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.3/rA:36NCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s4;s7s8;s5;s6;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000258783 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,4,7,3,5,6,2,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.3/rA:36NCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s4;s7s8;s5;s6;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3052.inp" -scrdir="/scratch/" chk=000258783-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 000258783 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000293 0.000093 0.085467 0.023123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.146183e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.8438400538 176 404 176 51 51 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 36 36 36 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,10,11,8,9,4,7,3,5,6,2,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.3/rA:36NCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s4;s7s8;s5;s6;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495062 0.000000 2.582273 1.560063 0.000000 3.916609 2.555278 1.546458 0.000000 1.486283 2.509004 3.129017 4.479156 0.000000 1.484097 2.505167 3.203871 4.626204 2.477761 0.000000 2.476269 1.523497 2.532888 2.874599 3.020439 3.810876 0.000000 4.375289 3.049778 2.551198 1.548021 4.671588 5.448482 2.536457 0.000000 3.699092 2.547153 2.873635 2.540068 4.006249 4.997898 1.359207 1.519880 0.000000 2.535029 3.814150 4.655108 5.980544 1.548796 3.208782 4.097351 6.044706 5.156204 0.000000 2.547496 3.144083 4.035079 5.189930 3.842362 1.547490 4.363097 6.089765 5.584759 4.386526 0.000000 3.107379 4.166315 5.334613 6.450641 2.577846 4.011930 3.999903 6.264482 5.074059 1.542399 4.810098 0.000000 3.079385 3.805427 5.060450 6.120589 4.273446 2.580588 4.606093 6.742184 5.919963 4.387269 1.542650 4.344188 0.000000 2.090671 1.111275 2.170944 2.848096 3.419649 2.617606 2.132906 3.547086 3.103999 4.565777 2.664945 4.779564 3.322641 0.000000 2.898274 2.203163 1.106774 2.191244 3.581418 2.972233 3.486219 3.512169 3.939610 5.052413 3.706271 5.894626 4.981605 2.459828 0.000000 2.787834 2.190248 1.108302 2.178608 2.762674 3.524642 2.883379 2.767633 3.099911 4.300055 4.665363 5.145834 5.650734 3.083089 1.783257 0.000000 4.208912 2.767920 2.178124 1.108948 5.068237 4.773322 3.127221 2.179635 2.918772 6.507521 4.998280 6.848029 5.880161 2.611821 2.546981 3.091282 0.000000 4.758857 3.521036 2.194598 1.107107 5.189403 5.309091 3.936068 2.191095 3.484452 6.729497 5.933381 7.348693 7.008558 3.813991 2.494943 2.554191 1.779358 0.000000 2.165925 3.038314 3.135276 4.570111 1.118879 2.662906 3.793168 4.954087 4.606552 2.184957 4.191223 3.525614 4.909663 3.948220 3.370454 2.539783 5.272145 5.068548 0.000000 2.105136 2.531080 3.049009 4.130820 1.107022 3.389477 2.516907 3.984585 3.249404 2.167965 4.644643 2.772080 5.005420 3.583413 3.791570 2.545063 4.829136 4.861763 1.786588 0.000000 2.168457 2.785290 2.897838 4.341708 2.910627 1.120059 4.247638 5.386176 5.248052 3.886787 2.185435 4.908075 3.532417 2.938804 2.341036 3.176209 4.557586 4.818450 2.680965 3.752103 0.000000 2.096376 3.424691 4.118794 5.602919 2.544500 1.106505 4.566240 6.328780 5.787221 2.765347 2.160702 3.718612 2.808704 3.655453 3.908632 4.222275 5.835840 6.253637 2.641729 3.618018 1.779867 0.000000 2.642656 2.226338 3.515301 3.965382 3.125216 4.007622 1.098681 3.535516 2.139700 3.804861 4.440088 3.319780 4.312276 2.662325 4.385071 3.797512 4.124396 5.033664 4.108051 2.682563 4.685693 4.597488 0.000000 5.351786 3.951625 3.502215 2.193477 5.742428 6.389290 3.325845 1.108612 2.162136 7.081698 6.870081 7.185492 7.471658 4.240044 4.353120 3.827480 2.434477 2.608737 6.058064 5.041398 6.329808 7.317902 4.223836 0.000000 4.792975 3.669193 2.949686 2.192892 4.757259 5.896699 3.177362 1.111457 2.159369 6.113026 6.752681 6.453225 7.454897 4.370917 3.899206 2.739861 3.085585 2.443063 4.887842 3.956319 5.753340 6.671095 4.119624 1.768975 0.000000 4.540782 3.535492 3.964579 3.535461 4.714172 5.914767 2.126115 2.246986 1.099516 5.664108 6.461104 5.339694 6.605451 4.040716 5.037655 4.093890 3.848985 4.398480 5.400910 3.840259 6.258765 6.632173 2.458371 2.513048 2.669685 0.000000 2.791735 4.249992 5.091390 6.523004 2.188980 2.927082 4.810228 6.798170 5.973757 1.108472 3.998495 2.179202 3.984955 4.826684 5.270679 4.841193 6.961434 7.242696 2.557360 3.089547 3.635373 2.151992 4.529945 7.838385 6.937688 6.566082 0.000000 3.462556 4.626130 5.237085 6.532915 2.166069 4.112795 4.813210 6.498928 5.695925 1.109337 5.401791 2.187558 5.476060 5.489119 5.658612 4.667840 7.191545 7.181850 2.421369 2.518090 4.613572 3.598431 4.581683 7.556284 6.381905 6.133540 1.773259 0.000000 2.861249 2.891470 3.667561 4.570568 4.297044 2.193175 4.109278 5.561618 5.194407 5.098290 1.108185 5.446025 2.181237 2.097831 3.312450 4.508061 4.191366 5.307862 4.650606 4.916374 2.531338 3.086859 4.346114 6.223415 6.337963 6.101555 4.885231 6.110714 0.000000 3.467683 4.113328 4.769250 5.947332 4.609621 2.158946 5.421086 6.989367 6.607170 5.064611 1.108957 5.633041 2.186022 3.636949 4.222673 5.361566 5.740281 6.564633 4.762709 5.510608 2.442222 2.466093 5.539194 7.767848 7.617693 7.520658 4.485261 6.008880 1.768837 0.000000 3.529979 4.272287 5.363945 6.293673 2.865493 4.697116 3.738595 5.850000 4.591702 2.196722 5.546913 1.106873 5.143103 4.994015 6.095199 5.094923 6.760239 7.192868 3.828143 2.609122 5.508548 4.570907 3.024964 6.719508 5.954239 4.674144 3.104747 2.530601 6.030096 6.456052 0.000000 2.758098 3.729139 5.100179 6.155593 2.802511 3.614967 3.600969 6.056770 4.808129 2.181001 4.103880 1.104318 3.442080 4.121398 5.621264 5.145691 6.382181 7.130306 3.850641 3.076847 4.632201 3.491672 2.813309 6.910178 6.432870 5.115744 2.553852 3.100228 4.677862 4.997274 1.787924 0.000000 4.093239 5.234209 6.409369 7.552927 3.540694 4.793623 5.077791 7.358639 6.139541 2.202259 5.491041 1.105733 4.840726 5.783375 6.916024 6.199335 7.934575 8.445083 4.367698 3.803380 5.718406 4.307509 4.326559 8.267100 7.525449 6.331890 2.503516 2.560699 6.234365 6.210110 1.789239 1.794550 0.000000 3.446998 4.488469 5.717501 6.915490 4.343365 2.855516 5.258102 7.490535 6.610163 4.096443 2.195952 4.075248 1.106666 4.208584 5.631435 6.146474 6.793734 7.780310 4.938715 5.186835 3.845427 2.633977 4.864701 8.294890 8.103848 7.258340 3.484223 5.124789 3.105766 2.535084 5.026644 3.303910 4.353439 0.000000 2.744834 3.333291 4.777261 5.725438 3.910939 2.823273 3.813256 6.118904 5.127907 4.035821 2.186504 3.707439 1.104012 2.936470 4.939836 5.345877 5.514706 6.708011 4.741859 4.449362 3.857057 3.161051 3.358606 6.818586 6.845407 5.704267 3.896132 5.143763 2.559315 3.102821 4.361198 2.689914 4.293756 1.782504 0.000000 4.089160 4.596916 5.819834 6.729125 5.351590 3.541663 5.341916 7.391963 6.595517 5.475838 2.200951 5.320886 1.105672 3.908046 5.679427 6.525996 6.324168 7.610625 5.980292 6.037174 4.369498 3.820821 5.038481 8.013598 8.197570 7.245995 5.055335 6.566273 2.509183 2.549567 6.087533 4.350806 5.749697 1.789783 1.795491 0.000000 C12H23N 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,10,11,8,9,4,7,3,5,6,2,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.3/rA:36NCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s4;s7s8;s5;s6;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9750208 0.5138327 0.4170136 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= 7750 NPrTT= 38017 LenC2= 7384 LenP2D= 24597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.91D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.717571851238 -524.817905659699 -0.100333808461 -525.047530531419 -0.229624871720 -525.044522107235 0.003008424184 -525.050091515817 -0.005569408582 -525.050256987255 -0.000165471439 -525.050280062493 -0.000023075238 -525.050490425420 -0.000210362927 -525.050490595555 -0.000000170134 -525.050490736415 -0.000000140860 -525.050490774283 -0.000000037868 -525.050490779161 -0.000000004878 -525.050490779220 -0.000000000060 -525.050490779256 -0.000000000035 -525.050490779254 0.000000000002 -525.050490779 15 5.220761625771e+02 -2.933499444331e+03 1.028528950921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 402653184 MDV= 281225547 LenX= 281225547 LenY= 281194130 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= 15576 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096565. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.38D-15 1.00D-09 XBig12= 1.69D+02 7.96D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.38D-15 1.00D-09 XBig12= 3.77D+01 2.59D+00. 108 vectors produced by pass 2 Test12= 6.38D-15 1.00D-09 XBig12= 8.15D-02 3.33D-02. 108 vectors produced by pass 3 Test12= 6.38D-15 1.00D-09 XBig12= 1.16D-05 2.74D-04. 41 vectors produced by pass 4 Test12= 6.38D-15 1.00D-09 XBig12= 6.60D-10 1.87D-06. 3 vectors produced by pass 5 Test12= 6.38D-15 1.00D-09 XBig12= 1.20D-14 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 476 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.470 -3.321 129.443 -0.615 4.374 115.439 244.607 -13.127 202.643 -3.448 4.918 189.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949.600S 2018-02-21T20:32:10.000+01:00 -13.97400 -9.91911 -9.90780 -9.90449 -9.89309 -9.89192 -9.89021 -9.88637 -9.88625 -9.88397 -9.88222 -9.87022 -9.86740 -0.82561 -0.74156 -0.69733 -0.68218 -0.66182 -0.64855 -0.60488 -0.58068 -0.54238 -0.53450 -0.51949 -0.48547 -0.45280 -0.43614 -0.41118 -0.41033 -0.39896 -0.38242 -0.37802 -0.36880 -0.35833 -0.34860 -0.34678 -0.33828 -0.32711 -0.32490 -0.31849 -0.30223 -0.29059 -0.28946 -0.28442 -0.28348 -0.27552 -0.27284 -0.26839 -0.25984 -0.20522 -0.14799 -0.01136 0.08662 0.08785 0.09346 0.09660 0.10688 0.11607 0.11885 0.12599 0.12810 0.13385 0.13757 0.13875 0.14423 0.15399 0.15884 0.16525 0.17187 0.17665 0.18092 0.18662 0.19028 0.19311 0.19592 0.20352 0.20597 0.20983 0.21824 0.21993 0.22589 0.22949 0.23969 0.24138 0.25388 0.25750 0.27460 0.27811 0.28359 0.28725 0.29639 0.30322 0.31698 0.32791 0.32925 0.33878 0.34870 0.35437 0.36105 0.36678 0.37417 0.38312 0.39541 0.40576 0.40951 0.42225 0.43163 0.44185 0.45028 0.45494 0.46897 0.48129 0.49786 0.50367 0.50678 0.52716 0.54429 0.56014 0.56984 0.60870 0.62095 0.65892 0.66506 0.68947 0.72808 0.81002 0.86736 0.87781 0.88669 0.90489 0.91886 0.94006 0.94339 0.95792 0.98981 0.99670 1.00748 1.01182 1.03230 1.04106 1.06135 1.08106 1.09086 1.09893 1.11443 1.12452 1.14342 1.14733 1.15593 1.15834 1.17636 1.19988 1.21843 1.23473 1.25803 1.29412 1.33452 1.36985 1.38663 1.39191 1.43202 1.50169 1.58176 22.41933 22.51595 22.54754 22.56813 22.60720 22.63498 22.64962 22.66843 22.67434 22.67686 22.68443 22.74092 31.57456 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 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 -0.145228 -0.059886 -0.437625 -0.417627 -0.339918 -0.330170 -0.262883 -0.440865 -0.192617 -0.373258 -0.388762 -0.681649 -0.669358 0.208389 0.205661 0.212945 0.202096 0.203765 0.186613 0.216133 0.187632 0.194928 0.234313 0.211206 0.210202 0.200148 0.191329 0.193295 0.196382 0.198783 0.201242 0.236260 0.207216 0.200950 0.233932 0.206426 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.145228 0.148503 -0.019020 -0.011765 0.062828 0.052390 -0.028570 -0.019457 0.007531 0.011366 0.006403 -0.036931 -0.028051 0.00000 -2.85623833e-01 -1.58042773e-01 -3.62943371e-01 1.58469821e+02 -3.32138574e+00 1.29443412e+02 -6.14631281e-01 4.37406677e+00 1.15439007e+02 -13.0867 -2.8812 0.0003 0.0005 0.0010 11.2267 15.5563 42.2599 62.7541 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 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 6.0312 41.3006 62.7157 72.0339 85.0644 129.3597 169.3603 188.8903 198.4512 224.3155 240.5586 259.7961 288.6811 334.0168 370.4307 395.8162 406.6305 456.4883 487.7735 527.6745 588.2245 640.9958 726.1652 737.5923 772.4521 795.4813 829.9130 852.7747 861.7522 884.1381 895.3123 902.7679 911.0563 938.7674 966.5645 986.4070 1001.0541 1040.6267 1059.9845 1075.6655 1079.1941 1082.4899 1091.1996 1097.3518 1105.5872 1128.3545 1163.7266 1184.9602 1192.6236 1218.8639 1242.2449 1251.1039 1260.9633 1264.9428 1283.2626 1301.1276 1319.6957 1331.6967 1333.9247 1340.4093 1343.9017 1350.5088 1359.6000 1366.0819 1377.0401 1380.3198 1388.5241 1455.8045 1459.9546 1464.2980 1465.9694 1469.0160 1472.7804 1474.1539 1475.6596 1480.1582 1485.7867 1491.0864 1669.0848 2849.1900 2861.1531 2950.5087 2952.2943 2971.3271 2972.6996 2975.3217 2975.7532 2979.5792 2981.0700 3005.4186 3009.5845 3011.8592 3027.1174 3032.1307 3032.7054 3043.4593 3067.0520 3069.6511 3083.4917 3087.6853 3090.7354 3124.1922 2.8262 2.8708 2.9801 2.7802 2.6286 1.8698 1.3743 1.3347 2.7479 1.9613 1.9403 1.8650 2.0914 2.1371 2.6415 2.7875 2.1959 2.5235 2.6452 2.9353 2.5782 2.0004 1.5620 1.5893 1.2759 1.6921 2.1421 2.5089 2.3865 1.7421 1.7446 1.4738 1.5107 2.1959 2.2827 1.2349 1.6657 1.9710 1.8754 2.0442 2.0086 1.7470 2.5203 2.0864 1.9112 1.1538 2.1889 1.8416 1.5635 1.2767 1.2730 1.1978 1.2375 1.1882 1.2962 1.3274 1.4798 1.4350 1.4998 1.4956 1.4244 1.3728 1.3131 1.3042 1.3626 1.4085 1.2515 1.0895 1.0753 1.0644 1.0536 1.0802 1.0836 1.0612 1.0729 1.0723 1.0706 1.0591 7.0103 1.0713 1.0703 1.0645 1.0806 1.0510 1.0632 1.0509 1.0452 1.0462 1.0606 1.0927 1.0930 1.0929 1.0952 1.0933 1.0992 1.1033 1.0995 1.0994 1.0997 1.0992 1.0841 1.0983 0.0001 0.0029 0.0069 0.0085 0.0112 0.0184 0.0232 0.0281 0.0638 0.0581 0.0662 0.0742 0.1027 0.1405 0.2136 0.2573 0.2139 0.3098 0.3708 0.4815 0.5256 0.4843 0.4853 0.5094 0.4485 0.6309 0.8693 1.0750 1.0442 0.8024 0.8240 0.7077 0.7388 1.1402 1.2565 0.7079 0.9835 1.2576 1.2415 1.3936 1.3783 1.2061 1.7681 1.4803 1.3764 0.8655 1.7465 1.5236 1.3103 1.1175 1.1574 1.1046 1.1593 1.1201 1.2576 1.3241 1.5184 1.4994 1.5723 1.5832 1.5157 1.4752 1.4302 1.4340 1.5224 1.5812 1.4216 1.3604 1.3504 1.3446 1.3341 1.3735 1.3848 1.3588 1.3765 1.3841 1.3925 1.3874 11.5065 5.1238 5.1624 5.4601 5.5490 5.4673 5.5359 5.4811 5.4533 5.4726 5.5534 5.8153 5.8326 5.8409 5.9131 5.9222 5.9562 6.0213 6.0937 6.1038 6.1603 6.1745 6.1018 6.3160 0.0518 0.0132 0.0526 0.0895 0.1887 0.3074 0.1907 0.9229 0.7924 2.2381 0.2557 0.2375 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