Gaussian 09 GINC-KIMIK2034 CBGUSER 000249718 EM64L-G09RevD.01 3-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 110.09230000000001 0 1 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s6;s2;s3;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17302.inp" -scrdir="/scratch/" chk=000249718.chk nprocshared=4 mem=7GB #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 000249718 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 14 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 14.0030740 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 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 5 15 3 4 6 10 5 7 11 8 12 13 14 9 16 17 18 19 20 21 22 23 24 25 26 1.501 1.4951 1.025 1.5581 1.5639 1.5339 1.1158 1.5563 1.5258 1.1153 1.5273 1.1205 1.1035 1.1115 1.5276 1.1075 1.1094 1.0964 1.0954 1.0994 1.0951 1.0981 1.0957 1.0994 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 4 4 6 2 2 2 5 5 7 1 1 1 2 2 8 1 1 1 3 3 13 2 2 2 9 9 16 3 3 3 18 18 19 4 4 4 21 21 22 6 6 6 24 24 25 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 15 15 4 6 10 6 10 10 5 7 11 7 11 11 2 8 12 8 12 12 3 13 14 13 14 14 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 105.8459 110.3826 109.9145 105.156 116.7231 107.2937 110.8998 108.6881 107.8122 105.4729 115.9349 107.6843 110.692 108.99 107.8765 107.0244 111.5619 106.1209 112.7724 109.6845 109.4392 108.6331 111.4805 107.0777 111.9532 110.9927 106.599 112.6416 110.3642 108.9889 110.0046 109.0853 105.493 111.8624 111.2167 111.1149 107.5639 107.2915 107.5768 112.6214 110.823 111.0532 107.3816 107.335 107.3848 111.1498 111.7512 111.2083 107.4186 107.5665 107.5378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 15 15 15 4 4 4 15 15 15 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 7 7 7 11 11 11 2 2 2 5 5 5 11 11 11 1 1 1 2 2 2 12 12 12 2 2 2 16 16 16 17 17 17 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 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 8 12 2 8 12 3 13 14 3 13 14 5 7 11 5 7 11 5 7 11 1 8 12 1 8 12 1 8 12 9 16 17 9 16 17 9 16 17 1 13 14 1 13 14 1 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 28.9491 152.7471 -88.1284 -89.9444 33.8536 152.9781 -24.2611 -148.0864 95.6788 94.9417 -28.8837 -145.1184 7.5018 -115.3394 123.7746 130.8795 8.0383 -112.8477 -108.0937 129.0652 8.1791 -22.4844 -145.5351 92.221 -149.5069 87.4424 -34.8015 92.1449 -30.9058 -153.1497 73.095 -50.2857 -165.6933 -166.5354 70.0839 -45.3238 -47.6577 -171.0384 73.554 10.0186 133.5615 -107.4542 136.1503 -100.3068 18.6775 -105.3601 18.1829 137.1672 58.8782 179.1803 -61.0068 -61.175 59.1271 178.94 179.661 -60.0369 59.776 -63.2298 57.0836 176.3539 57.255 177.5684 -63.1613 179.6366 -60.05 59.2203 -60.5185 59.4767 179.6639 63.0621 -176.9427 -56.7556 178.3248 -61.6799 58.5072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3843 LenP2D= 13769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.16D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00338 0.00396 0.00408 0.00494 0.00698 0.01986 0.02194 0.03472 0.03714 0.03886 0.04061 0.04113 0.04575 0.04792 0.04915 0.05184 0.05420 0.05475 0.05527 0.05550 0.05593 0.05673 0.05710 0.05940 0.06647 0.07152 0.08363 0.08498 0.10192 0.10614 0.12462 0.13787 0.15057 0.15808 0.15912 0.15964 0.15993 0.16004 0.16030 0.16059 0.16146 0.16310 0.17923 0.19545 0.21420 0.24728 0.25292 0.27848 0.29246 0.29467 0.29522 0.29899 0.30269 0.31560 0.31619 0.32066 0.32095 0.32440 0.32766 0.33179 0.33305 0.33780 0.33847 0.33954 0.34152 0.34157 0.34195 0.34212 0.34266 0.34943 0.43463 RFO step: Lambda=-1.95384347D-08. 1 2 0.00097572 0.00000041 0.00000400 0.00000399 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 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 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 2.82639 2.83154 1.95012 2.96654 2.95288 2.91692 2.10536 2.98521 2.92256 2.09133 2.90016 2.10001 2.08959 2.09239 2.92117 2.09336 2.09578 2.09102 2.09055 2.08795 2.09480 2.08744 2.08686 2.08908 2.09128 2.08963 1.85820 1.90779 1.93537 1.79287 2.03560 1.87706 2.01153 1.85273 1.88224 1.80340 1.99891 1.91639 1.93005 1.92441 1.88959 1.82426 1.94162 1.88540 2.01289 1.89538 1.89953 1.88624 1.92299 1.91131 1.96219 1.90760 1.87325 1.98206 1.91642 1.89826 1.91517 1.89580 1.85136 1.94189 1.92225 1.96194 1.87368 1.88431 1.87633 1.93340 1.93005 1.94114 1.88938 1.88204 1.88597 1.94608 1.93418 1.94307 1.87641 1.88059 1.88057 0.59659 2.77987 -1.41952 -1.49495 0.68833 2.77213 -0.27533 -2.42544 1.80118 1.79824 -0.35187 -2.40844 0.49507 -1.60540 2.54784 2.71246 0.61199 -1.51795 -1.45531 2.72740 0.59746 -0.68076 -2.81817 1.32837 -2.91342 1.23236 -0.90429 1.28762 -0.84979 -2.98643 1.18279 -0.96859 -2.98735 -2.99564 1.13616 -0.88260 -0.92989 -3.08127 1.18315 -0.15069 1.97543 -2.22956 1.99614 -2.16092 -0.08272 -2.19783 -0.07171 2.00649 0.98345 3.05898 -1.13237 -1.04522 1.03032 3.12215 3.12793 -1.07972 1.01211 -1.09458 1.00019 3.09576 0.97882 3.07359 -1.11402 3.11325 -1.07516 1.02041 -1.05891 1.03062 3.12341 1.09315 -3.10050 -1.00771 3.10985 -1.08381 1.00898 -0.00002 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00020 -0.00021 -0.00005 0.00017 0.00010 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00015 0.00031 0.00024 0.00012 0.00001 -0.00004 -0.00008 0.00000 0.00000 0.00008 0.00020 -0.00010 0.00007 -0.00018 -0.00009 0.00014 0.00007 0.00006 -0.00009 -0.00012 -0.00005 0.00001 0.00008 0.00008 -0.00013 -0.00008 0.00004 -0.00004 0.00003 0.00003 0.00001 0.00000 -0.00003 0.00014 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 0.00006 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00007 -0.00002 -0.00002 0.00000 -0.00025 -0.00023 -0.00021 -0.00080 -0.00077 -0.00075 -0.00036 -0.00027 -0.00041 0.00024 0.00033 0.00019 -0.00098 -0.00123 -0.00119 -0.00099 -0.00124 -0.00120 -0.00101 -0.00126 -0.00122 0.00082 0.00068 0.00090 0.00077 0.00063 0.00085 0.00082 0.00068 0.00090 0.00038 0.00036 0.00037 0.00047 0.00046 0.00047 0.00042 0.00041 0.00042 0.00081 0.00085 0.00076 0.00114 0.00117 0.00108 0.00096 0.00100 0.00091 0.00037 0.00042 0.00034 0.00009 0.00014 0.00006 0.00032 0.00037 0.00029 0.00052 0.00052 0.00055 0.00070 0.00070 0.00073 0.00043 0.00044 0.00047 0.00013 0.00008 0.00011 0.00015 0.00010 0.00013 0.00012 0.00007 0.00010 -0.00006 -0.00013 -0.00004 0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00003 0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00011 0.00014 0.00002 -0.00002 0.00002 -0.00006 0.00005 0.00001 -0.00005 0.00001 0.00002 -0.00008 0.00001 0.00008 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00002 0.00004 0.00002 0.00000 -0.00008 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00007 -0.00004 0.00000 -0.00002 -0.00003 0.00006 -0.00005 -0.00007 0.00003 0.00000 0.00002 -0.00002 -0.00009 -0.00004 -0.00027 -0.00034 -0.00029 0.00003 -0.00001 -0.00004 0.00026 0.00022 0.00019 0.00003 0.00016 0.00002 -0.00005 0.00008 -0.00006 -0.00003 0.00009 -0.00004 -0.00001 0.00002 0.00001 0.00005 0.00007 0.00006 0.00004 0.00006 0.00005 0.00013 0.00011 0.00013 0.00008 0.00007 0.00008 0.00011 0.00009 0.00011 -0.00004 0.00003 -0.00003 -0.00010 -0.00003 -0.00009 -0.00004 0.00003 -0.00003 -0.00060 -0.00059 -0.00058 -0.00049 -0.00048 -0.00047 -0.00051 -0.00050 -0.00049 0.00014 0.00019 0.00018 0.00007 0.00012 0.00011 0.00009 0.00014 0.00013 0.00014 0.00019 0.00014 0.00017 0.00022 0.00017 0.00012 0.00017 0.00012 -0.00027 -0.00034 -0.00009 0.00018 0.00009 -0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00005 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00021 0.00041 0.00038 0.00015 -0.00002 -0.00002 -0.00015 0.00004 0.00002 0.00004 0.00021 -0.00008 -0.00001 -0.00017 0.00000 0.00011 0.00010 0.00007 -0.00015 -0.00009 -0.00003 0.00006 0.00012 0.00009 -0.00014 -0.00017 0.00004 -0.00001 0.00005 0.00004 0.00000 -0.00002 -0.00006 0.00013 0.00001 -0.00002 -0.00002 -0.00006 -0.00005 -0.00001 0.00013 -0.00006 -0.00003 -0.00003 -0.00002 0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00002 -0.00026 -0.00032 -0.00024 -0.00106 -0.00112 -0.00104 -0.00033 -0.00028 -0.00045 0.00050 0.00056 0.00039 -0.00095 -0.00107 -0.00116 -0.00104 -0.00117 -0.00125 -0.00105 -0.00117 -0.00126 0.00081 0.00069 0.00090 0.00082 0.00070 0.00091 0.00086 0.00074 0.00095 0.00050 0.00048 0.00050 0.00056 0.00053 0.00056 0.00053 0.00050 0.00053 0.00077 0.00087 0.00072 0.00104 0.00114 0.00099 0.00092 0.00103 0.00088 -0.00023 -0.00017 -0.00023 -0.00041 -0.00034 -0.00041 -0.00019 -0.00013 -0.00020 0.00066 0.00071 0.00073 0.00077 0.00082 0.00084 0.00052 0.00057 0.00060 0.00027 0.00027 0.00025 0.00032 0.00032 0.00030 0.00024 0.00024 0.00023 2.82612 2.83119 1.95003 2.96672 2.95296 2.91688 2.10535 2.98522 2.92254 2.09133 2.90014 2.10001 2.08962 2.09242 2.92122 2.09334 2.09580 2.09104 2.09057 2.08797 2.09482 2.08745 2.08687 2.08910 2.09129 2.08963 1.85841 1.90821 1.93575 1.79301 2.03558 1.87704 2.01138 1.85277 1.88225 1.80344 1.99912 1.91630 1.93004 1.92424 1.88959 1.82437 1.94172 1.88548 2.01274 1.89529 1.89950 1.88630 1.92311 1.91140 1.96205 1.90743 1.87329 1.98205 1.91647 1.89830 1.91517 1.89578 1.85130 1.94202 1.92226 1.96193 1.87366 1.88425 1.87628 1.93339 1.93019 1.94108 1.88936 1.88201 1.88595 1.94612 1.93412 1.94308 1.87642 1.88057 1.88059 0.59633 2.77955 -1.41976 -1.49601 0.68722 2.77109 -0.27566 -2.42572 1.80073 1.79874 -0.35131 -2.40805 0.49413 -1.60648 2.54668 2.71142 0.61082 -1.51921 -1.45636 2.72622 0.59620 -0.67995 -2.81748 1.32927 -2.91260 1.23306 -0.90338 1.28848 -0.84904 -2.98548 1.18329 -0.96812 -2.98686 -2.99508 1.13670 -0.88204 -0.92936 -3.08076 1.18368 -0.14992 1.97630 -2.22883 1.99718 -2.15978 -0.08173 -2.19691 -0.07068 2.00737 0.98322 3.05882 -1.13260 -1.04562 1.02997 3.12174 3.12774 -1.07985 1.01192 -1.09392 1.00090 3.09650 0.97959 3.07441 -1.11318 3.11377 -1.07459 1.02101 -1.05865 1.03089 3.12366 1.09347 -3.10018 -1.00741 3.11009 -1.08357 1.00921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.003980 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.285513e-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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 5 15 3 4 6 10 5 7 11 8 12 13 14 9 16 17 18 19 20 21 22 23 24 25 26 1.4957 1.4984 1.032 1.5698 1.5626 1.5436 1.1141 1.5797 1.5466 1.1067 1.5347 1.1113 1.1058 1.1072 1.5458 1.1078 1.109 1.1065 1.1063 1.1049 1.1085 1.1046 1.1043 1.1055 1.1067 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 3 4 4 6 2 2 2 5 5 7 1 1 1 2 2 8 1 1 1 3 3 13 2 2 2 9 9 16 3 3 3 18 18 19 4 4 4 21 21 22 6 6 6 24 24 25 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 15 15 4 6 10 6 10 10 5 7 11 7 11 11 2 8 12 8 12 12 3 13 14 13 14 14 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 106.4668 109.3085 110.8885 102.7238 116.6314 107.5475 115.2519 106.1538 107.8441 103.3273 114.529 109.801 110.5839 110.2606 108.2654 104.5226 111.2469 108.0256 115.3299 108.5973 108.835 108.0735 110.1793 109.5103 112.425 109.2974 107.3293 113.5637 109.8029 108.7625 109.7311 108.6212 106.075 111.2621 110.1368 112.4112 107.3537 107.963 107.5059 110.7757 110.5838 111.219 108.2535 107.8327 108.0584 111.5019 110.8204 111.3298 107.5101 107.7498 107.7487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 15 15 15 4 4 4 15 15 15 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 7 7 7 11 11 11 2 2 2 5 5 5 11 11 11 1 1 1 2 2 2 12 12 12 2 2 2 16 16 16 17 17 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 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 8 12 2 8 12 3 13 14 3 13 14 5 7 11 5 7 11 5 7 11 1 8 12 1 8 12 1 8 12 9 16 17 9 16 17 9 16 17 1 13 14 1 13 14 1 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 34.182 159.2747 -81.3325 -85.654 39.4386 158.8314 -15.7751 -138.9673 103.2 103.0317 -20.1605 -137.9933 28.3656 -91.9827 145.9807 155.4125 35.0642 -86.9724 -83.3833 156.2684 34.2318 -39.0045 -161.4691 76.11 -166.9265 70.6089 -51.812 73.7755 -48.6891 -171.11 67.7688 -55.4962 -171.1627 -171.6377 65.0973 -50.5693 -53.2787 -176.5437 67.7898 -8.6341 113.1837 -127.7441 114.3704 -123.8117 -4.7396 -125.9267 -4.1088 114.9633 56.3477 175.2669 -64.8799 -59.8864 59.0327 178.886 179.2174 -61.8635 57.9898 -62.7149 57.3069 177.3742 56.0821 176.1039 -63.8288 178.3759 -61.6024 58.4649 -60.6712 59.0499 178.9582 62.6331 -177.6458 -57.7375 178.1811 -62.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s6;s2;s3;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.464389 0.000000 2.478783 1.558132 0.000000 1.501002 1.563868 2.479437 0.000000 1.495076 2.478687 1.556348 2.390350 0.000000 3.763342 1.533880 2.632493 2.551456 3.729446 0.000000 3.685403 2.614439 1.525787 3.587988 2.535425 2.921517 0.000000 2.504141 2.574380 3.781981 1.527316 3.717812 3.340442 5.002161 0.000000 4.990015 2.547628 3.278811 3.912804 4.700821 1.527597 3.287779 4.559597 0.000000 2.977272 1.115774 2.169412 2.192907 3.112948 2.155180 3.376235 2.618982 2.676994 0.000000 3.107436 2.174271 1.115300 3.241559 2.189926 3.290531 2.148640 4.293633 3.538780 2.233778 0.000000 2.107731 2.209460 3.002354 1.120503 2.838343 2.622254 3.704743 2.174241 4.134309 3.082938 3.968366 0.000000 2.159027 3.332755 2.219056 3.314892 1.103548 4.676954 3.146108 4.453827 5.478154 3.716749 2.355035 3.883151 0.000000 2.108694 3.143957 2.212912 2.914837 1.111463 4.086332 2.554637 4.349031 5.136416 3.988025 3.027312 2.943147 1.775937 0.000000 1.024977 2.918834 2.971691 2.091713 2.080810 4.354701 4.358797 2.554794 5.447417 3.063011 3.270795 2.937619 2.303276 2.906692 0.000000 3.947060 2.182106 2.834135 2.883627 3.756717 1.107484 2.650577 3.927005 2.171999 3.081498 3.706778 2.553032 4.778597 3.801932 4.730564 0.000000 4.102163 2.165898 3.550165 2.663795 4.429311 1.109449 3.987959 2.984544 2.161652 2.568763 4.197982 2.626271 5.408907 4.792957 4.634067 1.764601 0.000000 3.759624 2.892374 2.185408 3.543763 2.810130 2.893648 1.096401 5.012564 3.548706 3.870029 3.082907 3.320890 3.620169 2.461662 4.612266 2.235139 3.840249 0.000000 4.174196 3.556184 2.176593 4.406952 2.783547 4.012752 1.095377 5.848576 4.276541 4.223444 2.492979 4.549298 3.060608 2.656407 4.779866 3.713680 5.077578 1.768271 0.000000 4.530456 2.898137 2.178364 4.171609 3.502444 2.796694 1.099398 5.443376 2.643368 3.473812 2.491808 4.317593 4.075351 3.638240 5.133839 2.634591 3.899948 1.768426 1.770835 0.000000 2.819613 2.836632 3.935140 2.195142 3.939943 3.815992 5.319017 1.095112 4.780884 2.454135 4.163454 3.108634 4.461385 4.774778 2.481201 4.582631 3.567882 5.540205 6.098207 5.702557 0.000000 2.746347 3.529249 4.567180 2.175069 4.168322 4.279747 5.760746 1.098105 5.589765 3.673031 5.137157 2.516711 4.847431 4.665584 2.747111 4.704409 3.865590 5.660326 6.539638 6.319612 1.767368 0.000000 3.457935 2.859297 4.304093 2.176179 4.523768 3.118637 5.355125 1.095748 4.254533 2.867064 4.839092 2.513581 5.350559 5.084698 3.616410 3.763142 2.431257 5.292550 6.313083 5.622026 1.764939 1.767916 0.000000 5.125336 2.819708 2.990263 4.315177 4.515960 2.180408 2.687685 5.190950 1.099412 3.002122 3.099695 4.575318 5.168770 4.910679 5.590536 2.544008 3.087125 3.159379 3.527901 1.811811 5.350383 6.212626 5.071654 0.000000 5.254078 2.819004 3.691533 4.176389 5.101025 2.184842 4.025171 4.522962 1.095366 2.491344 3.694487 4.616563 5.771135 5.721166 5.519770 3.095097 2.528865 4.448650 4.957024 3.412861 4.518805 5.605106 4.178547 1.769046 0.000000 5.889279 3.501381 4.253510 4.713712 5.631254 2.178027 4.021759 5.291652 1.095298 3.703077 4.588733 4.741977 6.464749 5.940620 6.414767 2.502592 2.500383 4.086859 4.993263 3.281455 5.614261 6.272927 4.814671 1.770666 1.767077 0.000000 1.9508562 1.4319393 0.9077633 -9.88546 -9.87841 -9.87465 -9.87361 -0.82324 -0.72165 -0.69063 -0.66039 -0.61157 -0.58302 -0.54246 -0.52062 -0.47522 -0.43570 -0.40864 -0.39585 -0.38881 -0.38232 -0.35531 -0.34747 -0.33934 -0.33871 -0.31623 -0.30999 -0.30413 -0.29587 -0.28788 -0.26511 -0.25952 -0.25522 -0.16147 0.06777 0.07478 0.09858 0.10137 0.10798 0.12035 0.13119 0.13230 0.13804 0.14589 0.15316 0.16017 0.16499 0.16879 0.17760 0.18362 0.18731 0.19669 0.20471 0.21116 0.21839 0.23068 0.23639 0.24978 0.26700 0.27660 0.28405 0.29789 0.30318 0.31191 0.32124 0.33787 0.34972 0.36449 0.37399 0.37916 0.39180 0.42063 0.43211 0.45831 0.46575 0.47183 0.47907 0.50191 0.51521 0.52273 0.57264 0.57924 0.60418 0.60949 0.64329 0.74218 0.76600 0.84758 0.89838 0.91183 0.92634 0.93798 0.98019 0.99227 1.02926 1.04465 1.05705 1.08505 1.09535 1.10388 1.11427 1.13069 1.14436 1.14622 1.16477 1.20692 1.22196 1.26426 1.31456 1.33513 1.46133 1.54965 1.56860 22.46263 22.57333 22.57669 22.63419 22.65353 22.68015 22.70270 22.72859 31.53449 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 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-0.15028 -0.91996 0.83766 -0.19440 -0.45386 -0.06855 -0.66172 -0.44731 0.22889 -0.10979 -1.01524 0.51793 -0.28653 0.54831 0.55776 0.39915 -0.23210 -0.33261 0.33881 0.13493 -1.61300 0.24571 0.98254 0.37540 1.28764 -0.12355 -0.20055 -0.00137 -0.86813 0.76318 0.27885 0.35923 -0.28684 -0.03414 0.22858 -0.07583 -0.06190 -0.02934 -0.08975 -0.03173 0.02320 0.07505 0.00649 0.00413 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.15949 0.83082 0.84607 0.77589 1.05573 0.88652 1.06787 0.33480 0.07534 0.23564 1.17436 0.81404 0.72531 0.56346 0.86853 0.85854 0.88366 0.02569 0.02600 0.10331 1.17435 0.81409 0.72506 0.55031 0.85924 0.85773 0.89701 0.03844 0.03091 0.13407 1.17442 0.81407 0.73267 0.56870 0.81708 0.83905 0.91366 0.07472 0.02596 0.19679 1.17437 0.81418 0.73317 0.64127 0.85074 0.83139 0.93981 0.12778 0.11050 0.28573 1.17428 0.81423 0.72508 0.62656 0.86175 0.91419 0.88997 0.06326 0.18367 0.16498 1.17422 0.81427 0.72604 0.69700 0.91097 0.90760 0.90389 0.20751 0.20968 0.20363 1.17421 0.81429 0.72702 0.68108 0.92666 0.88644 0.91366 0.24560 0.16681 0.21569 1.17422 0.81432 0.72547 0.68090 0.88630 0.92349 0.91027 0.15704 0.22914 0.21272 0.51615 0.28545 0.51767 0.26311 0.51444 0.26814 0.51779 0.26278 0.51535 0.26767 0.51186 0.24414 0.51544 0.27715 0.51490 0.28177 0.51516 0.26965 0.51546 0.26322 0.51711 0.26994 0.51483 0.27510 0.51217 0.24942 0.51399 0.26304 0.51701 0.26624 0.51517 0.27139 0.51577 0.26507 1.1357 -0.2156 1.1269 1.6144 -63.7931 -56.8558 -56.8561 0.3149 -3.6577 0.5176 -4.6248 2.3126 2.3122 0.3149 -3.6577 0.5176 10.0333 7.2669 -0.1247 -4.0563 -0.8096 8.9266 -3.6531 2.2456 0.2684 -0.5221 -1042.6204 -760.5942 -157.8378 -18.0111 -5.1156 -33.5215 11.9347 24.8457 1.6857 -288.2894 -186.5977 -154.1002 6.8595 10.1216 -11.2922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s6;s2;s3;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418845 0.000000 2.491842 1.569823 0.000000 1.495659 1.562595 2.446752 0.000000 1.498384 2.470443 1.579704 2.398470 0.000000 3.837071 1.543570 2.649394 2.623395 3.875472 0.000000 3.539278 2.621451 1.546553 3.314301 2.570053 3.022812 0.000000 2.501185 2.617052 3.856922 1.534697 3.753493 3.296702 4.793844 0.000000 4.998015 2.584552 3.268292 3.995722 4.735850 1.545816 3.582556 4.632469 0.000000 2.725332 1.114107 2.181784 2.156763 2.875283 2.162816 3.512205 2.739720 2.756822 0.000000 3.276672 2.205930 1.106684 3.358177 2.220587 3.128591 2.165511 4.618311 3.237923 2.363232 0.000000 2.121457 2.187285 2.792820 1.111277 2.801908 2.805943 3.121705 2.165972 4.293550 3.072617 3.853349 0.000000 2.147316 3.192672 2.247417 3.269220 1.105765 4.654232 3.356533 4.435582 5.296841 3.259601 2.385956 3.841137 0.000000 2.139937 3.271747 2.208512 3.013975 1.107245 4.491462 2.523779 4.425797 5.408403 3.877655 2.917074 3.032649 1.782718 0.000000 1.031958 2.824993 3.064389 2.079096 2.100652 4.293431 4.344130 2.563078 5.322852 2.713251 3.595596 2.956406 2.276079 2.917951 0.000000 4.130052 2.183646 2.876835 2.920233 4.073490 1.107757 2.676168 3.767173 2.184696 3.086475 3.534907 2.664573 4.994102 4.428779 4.794751 0.000000 4.189299 2.171131 3.572773 2.793522 4.576185 1.109039 4.044165 2.918160 2.171253 2.531918 4.086617 3.004556 5.355494 5.235200 4.529986 1.771284 0.000000 3.453831 2.868511 2.203943 3.089678 2.825986 3.163118 1.106521 4.528075 4.073874 3.919172 3.098478 2.542066 3.808823 2.547941 4.401171 2.546118 4.014530 0.000000 4.047367 3.567468 2.189444 4.162517 2.801669 4.103419 1.106271 5.685953 4.509461 4.340577 2.515153 3.976079 3.362733 2.461234 4.828795 3.764869 5.138711 1.782823 0.000000 4.433765 2.950637 2.217108 3.942679 3.552096 2.815898 1.104896 5.295687 3.000874 3.785102 2.523368 3.748490 4.268075 3.621156 5.174474 2.380157 3.885825 1.788655 1.783252 0.000000 2.791637 2.859503 4.107534 2.188836 3.985214 3.665452 5.295500 1.108519 4.747772 2.525807 4.647661 3.096547 4.423694 4.839514 2.439601 4.380129 3.280125 5.232162 6.145798 5.771034 0.000000 2.744428 3.562972 4.598976 2.183466 4.176609 4.292996 5.444662 1.104625 5.692505 3.748026 5.436240 2.519483 4.843010 4.682032 2.795341 4.606203 3.911964 5.028348 6.252513 6.062650 1.793347 0.000000 3.464477 2.923549 4.349808 2.191259 4.562913 3.050052 5.096900 1.104318 4.376545 3.123501 5.102375 2.508377 5.325986 5.193701 3.623199 3.469595 2.351919 4.773110 6.095674 5.402678 1.788324 1.787733 0.000000 5.132929 2.868657 2.978458 4.368738 4.543699 2.205537 3.081443 5.278947 1.105495 3.121331 2.729833 4.617402 5.022454 5.119871 5.520106 2.562186 3.104364 3.796541 3.833764 2.360289 5.410257 6.301391 5.183728 0.000000 5.162358 2.846189 3.651528 4.264337 4.989087 2.197802 4.323724 4.684678 1.106659 2.561293 3.419195 4.801879 5.374148 5.821907 5.272549 3.108575 2.533031 4.898551 5.192622 3.881463 4.539963 5.785978 4.486258 1.784095 0.000000 5.950272 3.543558 4.267059 4.815346 5.745756 2.203589 4.329250 5.317549 1.105785 3.775451 4.285462 4.965400 6.365932 6.342245 6.315762 2.528509 2.512383 4.697302 5.255965 3.574984 5.502432 6.353301 4.858837 1.786121 1.787049 0.000000 1.8804640 1.4027197 0.9226610 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3843 LenP2D= 13741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -369.003651690423 -369.083586117245 -0.079934426822 -369.261809412571 -0.178223295326 -369.262256930374 -0.000447517803 -369.264022619404 -0.001765689030 -369.264050674142 -0.000028054738 -369.264056102571 -0.000005428429 -369.264142605005 -0.000086502434 -369.264142789768 -0.000000184763 -369.264142793654 -0.000000003886 -369.264142813454 -0.000000019801 -369.264142813725 -0.000000000270 -369.264142813740 -0.000000000015 -369.264142813736 0.000000000004 -369.264142814 14 3.674742894999e+02 -1.850904526269e+03 6.170891625782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31126433. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.46812199e-01 -8.48325558e-02 4.43357085e-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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004337679 0.001451356 0.003523013 -0.004270671 -0.005374230 -0.001230923 0.001800317 0.005915944 0.009304189 -0.006302897 0.005045160 -0.000729128 -0.009715667 0.000002803 -0.007941382 0.000523254 -0.002890824 -0.002327515 0.006872744 0.002036424 -0.000776940 -0.004517030 -0.002616841 -0.007067668 0.005885553 0.001120495 -0.001073698 -0.001852120 -0.001534886 -0.003727276 -0.000948189 0.000302538 -0.004340641 0.003202363 -0.001225583 0.005913865 -0.002752681 -0.000867349 0.000723379 0.004577954 0.000884396 0.001553315 -0.002566048 -0.003702104 0.005130250 -0.000348523 0.000248062 0.000424179 -0.000227267 -0.000190815 0.000549545 -0.002080621 -0.000456088 -0.005850292 -0.002073548 0.006504392 0.001210114 0.001760417 0.003708306 -0.000840991 0.000765114 0.002838217 0.008185246 -0.004313302 -0.001430219 -0.002537717 0.004480447 -0.003788595 -0.002009649 0.002534372 0.000236753 0.001658401 -0.000764464 -0.004169328 0.005880243 0.005992815 -0.002047982 -0.003601919 0.009715667 0.003818455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -369.270344988663 -369.270472441043 -0.000127452380 -369.270472313326 0.000000127716 -369.270472799800 -0.000000486474 -369.270647910035 -0.000175110235 -369.270648083626 -0.000000173590 -369.270648077175 0.000000006451 -369.270648099595 -0.000000022420 -369.270648099929 -0.000000000334 -369.270648099994 -0.000000000065 -369.270648100001 -0.000000000007 -369.270648100 11 3.672105199790e+02 -1.845684182975e+03 6.146389881461e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31125963. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 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 O O O O O O O O O O O O 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 -13.966932 -9.914638 -9.905306 -9.894423 -9.890107 -9.887675 -9.881539 -9.880010 -9.877795 -0.824183 -0.715602 -0.685915 -0.657981 -0.607652 -0.583033 -0.543597 -0.518041 -0.474614 -0.430253 -0.409618 -0.395052 -0.383943 -0.378851 -0.361064 -0.344063 -0.340430 -0.331755 -0.313659 -0.310427 -0.304832 -0.294892 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3.672105199790D+02 PT1348.900S Sat Feb 3 03:44:22 2018 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.268172 -0.042899 -0.081212 -0.157119 -0.508936 -0.417952 -0.754808 -0.751472 -0.713877 0.198395 0.219212 0.217421 0.219431 0.216981 0.244009 0.207408 0.203330 0.215187 0.221322 0.212955 0.210063 0.238411 0.222975 0.216745 0.213441 0.219163 0.00000 -9.88767 -9.88154 -9.88001 -9.87780 -0.82418 -0.71560 -0.68591 -0.65798 -0.60765 -0.58303 -0.54360 -0.51804 -0.47461 -0.43025 -0.40962 -0.39505 -0.38394 -0.37885 -0.36106 -0.34406 -0.34043 -0.33176 -0.31366 -0.31043 -0.30483 -0.29489 -0.28669 -0.27044 -0.26235 -0.25637 -0.16103 0.06936 0.07887 0.09096 0.09918 0.10904 0.12170 0.12341 0.13303 0.13582 0.14582 0.15078 0.15978 0.16153 0.16673 0.17440 0.18321 0.18904 0.19605 0.20236 0.20833 0.21560 0.22622 0.23091 0.24125 0.26124 0.26848 0.27586 0.29453 0.30126 0.31522 0.32389 0.33261 0.35465 0.35985 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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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.15947 0.83084 0.84438 0.76993 1.08892 0.89487 1.02874 0.36651 0.08814 0.17416 1.17439 0.81404 0.72522 0.57159 0.86345 0.85294 0.88284 0.01816 0.01808 0.11631 1.17438 0.81410 0.72353 0.57335 0.85834 0.85521 0.88291 0.06970 0.03962 0.11458 1.17441 0.81408 0.73172 0.56104 0.82109 0.84567 0.90643 0.08012 0.04906 0.18356 1.17437 0.81419 0.73124 0.65016 0.84232 0.83358 0.93937 0.11419 0.11761 0.26844 1.17429 0.81425 0.72265 0.64142 0.85456 0.91073 0.89288 0.06154 0.18126 0.17084 1.17426 0.81430 0.72488 0.70241 0.91375 0.90302 0.88498 0.24068 0.22792 0.17984 1.17424 0.81431 0.72494 0.69118 0.92276 0.87574 0.91341 0.23985 0.15411 0.22139 1.17426 0.81436 0.72433 0.68921 0.88163 0.91732 0.90083 0.16223 0.23595 0.20588 0.51568 0.29505 0.51940 0.25502 0.51773 0.27252 0.51740 0.27391 0.51711 0.26133 0.50855 0.25223 0.51524 0.27222 0.51479 0.28446 0.51125 0.26807 0.51119 0.27031 0.51324 0.26449 0.50971 0.29064 0.50875 0.25400 0.51066 0.27105 0.51270 0.26667 0.51091 0.27877 0.51126 0.27389 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.245967 -0.037033 -0.105722 -0.167197 -0.485469 -0.424406 -0.766048 -0.731924 -0.705999 0.189266 0.225580 0.209749 0.208684 0.221563 0.239217 0.212536 0.200743 0.220673 0.218497 0.222273 0.199648 0.237251 0.218291 0.220624 0.210321 0.214849 0.00000 4.79504497e-01 -1.37494403e-01 3.67572263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2188 -0.3495 0.9343 1.5749 -64.0667 -56.9830 -56.4494 1.0016 -2.7784 0.4864 -4.9003 2.1834 2.7169 1.0016 -2.7784 0.4864 11.3907 7.2266 -1.2393 -3.5807 -2.8285 4.1826 -6.3978 1.2487 -0.7796 0.1336 -1040.6740 -745.0540 -194.6168 6.7874 -12.0140 -13.0891 6.3663 8.1532 1.5674 -284.8418 -189.1785 -156.9671 4.0417 5.1189 -3.9032 0 -369.2706481 5.083E-9 1.575E-5 -3.6432662,1.62329,2.0199763,0.7446294,-2.0656497,0.361624 C01 [X(C8H17N1)] 0.4795045 -0.1374944 0.3675723 @ 0.000071045 0.000018432 0.000025168 0.000013311 -0.000028883 -0.000008194 0.000011739 0.000028323 -0.000004023 -0.000038089 -0.000002376 0.000006869 -0.000042902 -0.000058556 -0.000013630 -0.000027226 0.000015610 -0.000004139 -0.000021240 0.000002113 0.000013421 0.000010794 0.000016081 -0.000002980 0.000011297 0.000011088 0.000006476 0.000003248 0.000001126 0.000002670 -0.000012702 0.000000783 0.000003951 -0.000000510 -0.000007163 0.000006019 0.000006314 0.000001876 0.000008506 0.000003790 -0.000000964 -0.000006082 -0.000013249 0.000001445 -0.000020423 0.000002760 -0.000003776 0.000001291 0.000004898 -0.000002995 -0.000003297 0.000003105 0.000000267 -0.000012029 -0.000006014 0.000004765 -0.000005380 -0.000000482 0.000005801 -0.000000850 0.000002822 -0.000006187 0.000006639 0.000003237 -0.000014574 0.000001292 0.000010751 -0.000003548 0.000001179 0.000003181 0.000008718 0.000000055 -0.000000874 0.000003116 -0.000000112 0.000000995 0.000009479 -0.000002398 110.09230000000001 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s6;s2;s3;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000249718 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s6;s2;s3;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6201.inp" -scrdir="/scratch/" chk=000249718-Freq.chk nprocshared=4 mem=7GB #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 000249718 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 14 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 14.0030740 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 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000061 0.045388 0.015564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.060274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 494.5640289043 124 284 124 36 36 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 26 26 26 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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s6;s2;s3;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418845 0.000000 2.491842 1.569823 0.000000 1.495660 1.562594 2.446751 0.000000 1.498384 2.470443 1.579704 2.398470 0.000000 3.837072 1.543570 2.649394 2.623396 3.875472 0.000000 3.539278 2.621451 1.546553 3.314301 2.570053 3.022812 0.000000 2.501186 2.617052 3.856921 1.534697 3.753493 3.296702 4.793844 0.000000 4.998015 2.584552 3.268292 3.995722 4.735850 1.545815 3.582555 4.632468 0.000000 2.725332 1.114107 2.181784 2.156763 2.875284 2.162816 3.512205 2.739720 2.756822 0.000000 3.276673 2.205930 1.106685 3.358177 2.220588 3.128591 2.165512 4.618312 3.237923 2.363232 0.000000 2.121457 2.187285 2.792820 1.111277 2.801908 2.805944 3.121704 2.165972 4.293550 3.072617 3.853349 0.000000 2.147315 3.192672 2.247417 3.269220 1.105765 4.654232 3.356533 4.435582 5.296841 3.259602 2.385957 3.841137 0.000000 2.139936 3.271746 2.208512 3.013974 1.107244 4.491462 2.523779 4.425797 5.408402 3.877655 2.917075 3.032649 1.782718 0.000000 1.031958 2.824994 3.064389 2.079096 2.100652 4.293432 4.344131 2.563078 5.322852 2.713251 3.595597 2.956406 2.276080 2.917951 0.000000 4.130052 2.183646 2.876835 2.920233 4.073490 1.107757 2.676167 3.767173 2.184696 3.086476 3.534907 2.664573 4.994102 4.428779 4.794752 0.000000 4.189299 2.171131 3.572772 2.793522 4.576184 1.109038 4.044164 2.918159 2.171253 2.531917 4.086616 3.004556 5.355494 5.235200 4.529986 1.771284 0.000000 3.453831 2.868511 2.203943 3.089677 2.825985 3.163118 1.106521 4.528076 4.073874 3.919173 3.098478 2.542067 3.808823 2.547941 4.401171 2.546118 4.014530 0.000000 4.047367 3.567468 2.189444 4.162517 2.801668 4.103420 1.106272 5.685954 4.509461 4.340578 2.515153 3.976079 3.362733 2.461234 4.828796 3.764869 5.138711 1.782823 0.000000 4.433766 2.950638 2.217109 3.942679 3.552096 2.815899 1.104897 5.295687 3.000874 3.785103 2.523368 3.748491 4.268075 3.621156 5.174475 2.380157 3.885825 1.788655 1.783252 0.000000 2.791637 2.859503 4.107533 2.188836 3.985214 3.665452 5.295500 1.108519 4.747771 2.525806 4.647661 3.096546 4.423694 4.839513 2.439601 4.380129 3.280124 5.232162 6.145797 5.771034 0.000000 2.744428 3.562971 4.598975 2.183466 4.176609 4.292996 5.444661 1.104625 5.692505 3.748025 5.436240 2.519482 4.843009 4.682032 2.795341 4.606203 3.911963 5.028348 6.252512 6.062650 1.793346 0.000000 3.464478 2.923549 4.349808 2.191259 4.562914 3.050052 5.096899 1.104318 4.376544 3.123501 5.102376 2.508377 5.325986 5.193701 3.623199 3.469595 2.351918 4.773110 6.095675 5.402679 1.788323 1.787734 0.000000 5.132929 2.868657 2.978458 4.368737 4.543699 2.205537 3.081443 5.278947 1.105495 3.121332 2.729833 4.617402 5.022455 5.119871 5.520106 2.562186 3.104363 3.796541 3.833764 2.360289 5.410256 6.301391 5.183728 0.000000 5.162358 2.846190 3.651528 4.264337 4.989088 2.197802 4.323724 4.684678 1.106660 2.561294 3.419195 4.801879 5.374148 5.821907 5.272549 3.108576 2.533031 4.898552 5.192623 3.881464 4.539962 5.785978 4.486258 1.784096 0.000000 5.950272 3.543558 4.267060 4.815345 5.745756 2.203588 4.329250 5.317549 1.105785 3.775452 4.285462 4.965400 6.365932 6.342245 6.315762 2.528509 2.512383 4.697302 5.255966 3.574985 5.502432 6.353300 4.858837 1.786121 1.787049 0.000000 C8H17N 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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s6;s2;s3;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8804640 1.4027197 0.9226609 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= 3916 NPrTT= 19155 LenC2= 3843 LenP2D= 13741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -369.019985203142 -369.096267860433 -0.076282657291 -369.268235415889 -0.171967555456 -369.268505519817 -0.000270103929 -369.270405215867 -0.001899696050 -369.270432757097 -0.000027541230 -369.270438027150 -0.000005270053 -369.270577122076 -0.000139094927 -369.270577240896 -0.000000118819 -369.270577245827 -0.000000004932 -369.270577260208 -0.000000014381 -369.270577260457 -0.000000000249 -369.270577260499 -0.000000000042 -369.270577260499 0.000000000000 -369.270577260 14 3.672108607095e+02 -1.845684549847e+03 6.146390829730e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31126175. IVT= 66430 IEndB= 66430 NGot= 939524096 MDV= 909422542 LenX= 909422542 LenY= 909406725 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= 7750 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31132715. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.91D-15 1.23D-09 XBig12= 7.77D+01 1.71D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.91D-15 1.23D-09 XBig12= 5.79D+00 3.71D-01. 78 vectors produced by pass 2 Test12= 3.91D-15 1.23D-09 XBig12= 8.75D-03 7.66D-03. 78 vectors produced by pass 3 Test12= 3.91D-15 1.23D-09 XBig12= 9.98D-07 9.66D-05. 29 vectors produced by pass 4 Test12= 3.91D-15 1.23D-09 XBig12= 2.96D-11 4.65D-07. 3 vectors produced by pass 5 Test12= 3.91D-15 1.23D-09 XBig12= 1.04D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 344 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.156 -0.386 96.510 -1.730 -0.661 78.805 139.321 -0.145 144.276 -3.168 -0.851 136.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT816.500S Sat Feb 3 03:47:52 2018 -13.96693 -9.91464 -9.90530 -9.89441 -9.89009 -9.88767 -9.88154 -9.88001 -9.87779 -0.82418 -0.71560 -0.68592 -0.65798 -0.60765 -0.58303 -0.54360 -0.51804 -0.47461 -0.43025 -0.40961 -0.39505 -0.38394 -0.37885 -0.36106 -0.34406 -0.34043 -0.33176 -0.31366 -0.31043 -0.30483 -0.29489 -0.28669 -0.27044 -0.26235 -0.25637 -0.16103 0.06935 0.07888 0.09096 0.09919 0.10905 0.12170 0.12341 0.13303 0.13581 0.14583 0.15078 0.15979 0.16153 0.16674 0.17441 0.18321 0.18904 0.19605 0.20236 0.20833 0.21560 0.22622 0.23091 0.24125 0.26125 0.26848 0.27586 0.29453 0.30127 0.31522 0.32389 0.33260 0.35465 0.35986 0.36427 0.37791 0.38627 0.40251 0.40557 0.43631 0.45478 0.46450 0.49347 0.50191 0.50641 0.52692 0.55322 0.56357 0.59501 0.62772 0.65481 0.75062 0.78303 0.82790 0.88807 0.91211 0.92794 0.96377 0.98011 1.01529 1.02358 1.04950 1.05922 1.06251 1.07751 1.08914 1.10524 1.12071 1.13992 1.16568 1.17013 1.20119 1.21041 1.23576 1.30640 1.33812 1.39289 1.48704 1.60060 22.46256 22.57318 22.58880 22.62892 22.65406 22.67776 22.68299 22.70517 31.53472 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.245885 -0.036343 -0.105711 -0.167604 -0.485585 -0.424502 -0.766077 -0.731926 -0.705957 0.189133 0.225560 0.209784 0.208707 0.221578 0.239202 0.212511 0.200734 0.220656 0.218499 0.222265 0.199666 0.237258 0.218302 0.220601 0.210298 0.214835 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.006682 0.152790 0.119849 0.042180 -0.055301 -0.011256 -0.104657 -0.076700 -0.060223 0.00000 -4.58192684e-01 -1.61848213e-01 -3.84483362e-01 9.61560470e+01 -3.85923367e-01 9.65100680e+01 -1.72964316e+00 -6.60923881e-01 7.88051875e+01 -16.4647 -13.0819 -0.0005 0.0005 0.0006 15.5780 47.4004 109.9023 114.6526 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 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 47.3152 109.8857 114.5498 175.3734 195.0635 218.9221 246.8872 265.8315 294.6011 374.0119 387.2339 427.2017 510.7073 572.8842 655.0455 684.9746 729.0989 811.6545 848.5747 870.4399 907.5696 929.1642 938.6067 1013.4886 1020.6206 1038.1326 1043.6802 1080.3347 1098.3069 1131.4037 1137.0148 1152.0453 1170.4350 1228.3187 1243.3272 1251.5855 1261.9173 1305.1842 1306.1682 1322.7552 1335.7028 1345.3331 1347.1529 1383.0435 1386.5091 1390.6407 1428.1947 1466.0090 1471.1244 1472.8215 1476.6019 1478.8523 1483.8467 1485.8924 1490.6740 2926.4233 2954.5247 2970.8297 2971.7719 2973.2276 2976.1321 2979.2941 3000.6037 3022.4927 3042.2509 3063.3205 3065.1420 3068.1673 3070.5314 3073.8348 3087.1362 3400.5218 2.2268 2.5347 2.1510 1.6880 1.4508 1.1063 1.1414 2.5138 1.7325 2.2997 2.6343 2.5926 2.4118 3.0648 4.5505 1.5664 1.8025 1.4753 2.0165 1.6286 2.0339 1.3305 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