Gaussian 09 GINC-KIMIK2133 CBGUSER 000031992 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:19,18,11,10,14,15,16,17,8,12,9,6,7,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s8;s7;s9s10;;s3s4s12;s12;s12;s5s14;s5s15;s1;s2;s8;s10;s11;s14;s15;s4;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18771.inp" -scrdir="/scratch/" chk=000031992.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031992 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 12 14 14 15 15 16 17 18 18 18 19 19 19 7 18 9 19 6 13 13 25 26 16 17 7 8 10 9 20 11 11 21 22 13 14 15 16 23 17 24 27 28 29 30 31 32 33 34 1.3627 1.4262 1.361 1.4267 1.3999 1.3081 1.3812 1.0143 1.0141 1.352 1.352 1.3949 1.3949 1.3949 1.3949 1.0874 1.3948 1.3948 1.0867 1.0846 1.4998 1.368 1.3681 1.3855 1.0834 1.3855 1.0827 1.0851 1.0851 1.0946 1.0946 1.0934 1.0952 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 6 13 13 25 16 3 3 7 1 1 6 6 6 9 2 2 8 7 7 11 9 9 10 13 13 14 3 3 4 12 12 16 12 12 17 5 5 14 5 5 15 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 13 25 26 26 17 7 8 8 6 10 10 9 20 20 8 11 11 11 21 21 10 22 22 14 15 15 4 12 12 16 23 23 17 24 24 14 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.0203 117.0803 119.2869 121.4897 122.6394 115.7465 116.3625 120.5838 119.4206 119.9956 120.7413 119.2604 119.9983 119.997 120.2477 119.7553 120.0182 119.9725 120.0093 120.0082 120.3364 119.6554 119.9916 123.8551 116.1533 118.4794 118.4626 123.058 126.3256 116.2749 117.3992 116.2481 123.7645 119.9841 116.2467 124.1838 119.554 124.043 115.1594 120.7974 124.0417 115.1569 120.8006 110.6892 110.4942 108.24 110.0844 108.6111 108.6562 111.5609 107.1685 111.5551 106.9609 112.283 106.9558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 7 7 7 19 19 9 9 9 13 13 6 6 25 25 26 26 17 17 16 16 3 3 8 8 3 3 7 7 1 1 6 6 6 6 20 20 2 2 8 8 7 7 21 21 14 14 15 15 13 13 15 15 13 13 14 14 12 12 23 23 12 12 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 7 7 18 18 18 9 9 19 19 19 6 6 13 13 13 13 13 13 16 16 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9105 LenP2D= 29449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.58D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00377 0.00984 0.01223 0.01340 0.01693 0.01962 0.01988 0.02061 0.02149 0.02156 0.02159 0.02166 0.02184 0.02191 0.02212 0.02229 0.02291 0.02301 0.02321 0.02398 0.02415 0.02464 0.02569 0.02616 0.03813 0.10011 0.10176 0.10662 0.10697 0.11428 0.14166 0.14770 0.15063 0.15857 0.15927 0.15977 0.16004 0.16011 0.16025 0.16030 0.16039 0.16106 0.16228 0.16291 0.16556 0.19059 0.21850 0.22282 0.22710 0.22972 0.23634 0.24050 0.24325 0.25172 0.25347 0.26730 0.27089 0.29391 0.31179 0.33634 0.34203 0.34218 0.34241 0.34336 0.34424 0.34894 0.35132 0.35216 0.35388 0.35441 0.35603 0.35690 0.36116 0.37313 0.39648 0.41758 0.41897 0.42661 0.42960 0.44060 0.44686 0.45530 0.46578 0.46808 0.47167 0.48247 0.49748 0.50490 0.51314 0.51630 0.53478 0.54981 0.57839 0.61875 1.19928 RFO step: Lambda=-7.10552192D-08. 1 2 3 0.00097854 0.00000123 0.00000000 0.00000117 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 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 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 2.70488 2.79816 2.65665 2.76565 2.66762 2.49992 2.61737 1.94794 1.92302 2.58948 2.58024 2.71542 2.68647 2.65568 2.66620 2.06541 2.68221 2.66718 2.06951 2.06576 2.83986 2.68011 2.68240 2.66389 2.06554 2.67153 2.07047 2.07040 2.07137 2.08994 2.08909 2.08034 2.09349 2.07856 2.09343 1.98704 2.04821 2.22859 2.06538 2.10680 2.10383 2.03406 2.22724 2.01689 2.03826 2.11417 2.05358 2.11520 2.12645 2.06976 2.08684 2.00922 2.17061 2.10335 2.11607 2.06068 2.10639 2.06600 2.12567 2.09146 2.09217 2.14092 2.05009 2.21353 2.03388 2.03538 2.08254 2.07273 2.12789 2.08060 2.12343 2.07848 2.15939 2.01712 2.10667 2.15960 2.02004 2.10352 1.93589 1.91549 1.85016 1.91523 1.92475 1.92150 1.94485 1.83506 1.94450 1.91347 1.91129 1.91324 -1.34959 1.81533 1.04071 -1.07846 3.13013 3.13604 -0.00339 -1.07313 3.13842 1.06725 -0.70017 2.48593 0.05107 -3.05935 0.38384 -2.78894 -2.88549 0.22491 0.00806 -3.13650 -0.00745 3.12753 0.03046 -3.13529 3.12708 -0.03867 -3.13192 -0.00852 0.04916 -3.11062 3.12286 -0.00904 0.00461 -3.12729 3.11796 -0.02570 -0.00527 3.13425 3.12911 -0.00135 -0.01021 -3.14067 0.02045 -3.13204 -3.13109 -0.00040 0.33555 -2.77814 -2.80320 0.36630 3.13339 -0.01557 -0.01090 3.12333 -3.13292 0.04836 0.01145 -3.09046 0.00113 -3.13735 -3.13286 0.01184 -0.00231 -3.13699 3.10062 -0.03405 0.00000 -0.00002 0.00008 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00005 0.00005 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00003 0.00001 -0.00003 -0.00011 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00006 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00006 0.00007 0.00001 -0.00002 -0.00010 -0.00001 -0.00006 0.00007 -0.00001 -0.00008 0.00007 0.00001 0.00001 0.00003 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00005 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00003 0.00005 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00003 0.00004 -0.00006 0.00007 -0.00007 -0.00131 -0.00135 -0.00131 -0.00020 -0.00026 -0.00004 -0.00002 0.00003 -0.00002 -0.00012 0.00000 0.00011 0.00060 0.00049 -0.00040 -0.00051 -0.00002 0.00000 0.00004 0.00015 -0.00039 -0.00024 -0.00029 -0.00014 0.00021 0.00008 0.00013 0.00000 0.00020 0.00015 0.00006 0.00001 -0.00009 -0.00003 0.00004 0.00010 0.00001 0.00019 -0.00006 0.00013 0.00004 -0.00014 0.00009 -0.00009 -0.00058 -0.00048 -0.00065 -0.00056 0.00008 0.00010 0.00015 0.00017 -0.00006 -0.00020 -0.00014 -0.00027 -0.00007 -0.00010 -0.00009 -0.00012 0.00004 -0.00007 0.00017 0.00006 0.00000 -0.00001 0.00011 -0.00003 0.00001 -0.00004 0.00002 -0.00004 -0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00004 0.00005 0.00002 0.00003 -0.00002 0.00005 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00014 -0.00007 -0.00008 -0.00007 -0.00005 0.00016 0.00006 0.00003 -0.00006 0.00004 -0.00016 0.00017 -0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00006 0.00005 -0.00006 0.00001 -0.00007 0.00009 -0.00003 -0.00002 -0.00022 0.00023 0.00000 -0.00005 0.00005 -0.00004 0.00000 0.00004 -0.00002 -0.00003 0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00047 0.00043 -0.00148 -0.00142 -0.00144 -0.00002 -0.00009 0.00007 0.00006 0.00009 0.00012 -0.00011 0.00016 -0.00016 0.00017 0.00049 0.00056 0.00088 -0.00002 -0.00010 0.00003 -0.00029 -0.00055 -0.00050 -0.00032 -0.00027 0.00035 0.00027 0.00015 0.00007 0.00026 0.00010 0.00022 0.00006 -0.00004 0.00003 0.00005 0.00011 -0.00002 -0.00003 -0.00009 -0.00010 -0.00003 -0.00002 0.00013 0.00014 0.00125 0.00096 0.00129 0.00100 -0.00013 -0.00012 -0.00017 -0.00016 0.00013 0.00029 0.00017 0.00033 0.00010 0.00018 0.00009 0.00017 -0.00010 0.00022 -0.00026 0.00006 0.00003 0.00001 0.00013 -0.00005 -0.00010 -0.00003 0.00003 -0.00005 0.00000 0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 0.00000 0.00002 0.00012 0.00008 -0.00004 0.00000 -0.00002 0.00009 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00011 -0.00001 -0.00001 -0.00007 -0.00006 0.00006 0.00006 -0.00003 0.00002 0.00003 -0.00023 0.00025 -0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 -0.00003 0.00008 -0.00005 0.00003 0.00004 -0.00007 -0.00001 -0.00007 0.00008 0.00001 -0.00007 0.00006 -0.00007 0.00010 -0.00003 -0.00003 -0.00014 0.00016 0.00000 -0.00006 0.00006 -0.00004 -0.00001 0.00005 -0.00001 -0.00008 -0.00001 0.00004 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00007 0.00054 0.00036 -0.00279 -0.00277 -0.00276 -0.00022 -0.00035 0.00003 0.00004 0.00011 0.00010 -0.00022 0.00017 -0.00004 0.00077 0.00098 0.00016 0.00037 -0.00004 -0.00009 0.00006 -0.00014 -0.00093 -0.00074 -0.00061 -0.00042 0.00056 0.00035 0.00028 0.00007 0.00046 0.00025 0.00028 0.00007 -0.00013 -0.00001 0.00009 0.00021 -0.00001 0.00016 -0.00015 0.00002 0.00001 -0.00015 0.00022 0.00006 0.00067 0.00048 0.00064 0.00045 -0.00005 -0.00002 -0.00002 0.00001 0.00007 0.00009 0.00004 0.00006 0.00002 0.00008 0.00000 0.00005 -0.00006 0.00015 -0.00009 0.00012 2.70491 2.79818 2.65677 2.76559 2.66752 2.49989 2.61741 1.94789 1.92302 2.58952 2.58021 2.71547 2.68646 2.65568 2.66620 2.06542 2.68222 2.66723 2.06951 2.06578 2.83998 2.68018 2.68236 2.66389 2.06552 2.67162 2.07046 2.07041 2.07137 2.08994 2.08909 2.08034 2.09350 2.07860 2.09344 1.98693 2.04819 2.22858 2.06531 2.10674 2.10390 2.03412 2.22720 2.01691 2.03829 2.11393 2.05382 2.11519 2.12643 2.06982 2.08680 2.00922 2.17061 2.10335 2.11604 2.06076 2.10635 2.06603 2.12571 2.09139 2.09216 2.14086 2.05017 2.21353 2.03382 2.03545 2.08247 2.07283 2.12786 2.08057 2.12329 2.07865 2.15939 2.01706 2.10673 2.15957 2.02003 2.10357 1.93588 1.91541 1.85016 1.91526 1.92478 1.92153 1.94486 1.83506 1.94451 1.91346 1.91134 1.91317 -1.34904 1.81569 1.03793 -1.08124 3.12737 3.13581 -0.00374 -1.07310 3.13846 1.06736 -0.70007 2.48571 0.05124 -3.05939 0.38462 -2.78796 -2.88533 0.22528 0.00801 -3.13659 -0.00739 3.12738 0.02953 -3.13603 3.12647 -0.03909 -3.13136 -0.00817 0.04944 -3.11055 3.12331 -0.00879 0.00489 -3.12722 3.11783 -0.02571 -0.00518 3.13446 3.12910 -0.00119 -0.01035 -3.14065 0.02047 -3.13219 -3.13086 -0.00034 0.33622 -2.77766 -2.80256 0.36675 3.13334 -0.01559 -0.01092 3.12334 -3.13285 0.04845 0.01149 -3.09040 0.00116 -3.13727 -3.13286 0.01189 -0.00237 -3.13683 3.10053 -0.03393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.005136 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.382208e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 12 14 14 15 15 16 17 18 18 18 19 19 19 7 18 9 19 6 13 13 25 26 16 17 7 8 10 9 20 11 11 21 22 13 14 15 16 23 17 24 27 28 29 30 31 32 33 34 1.4314 1.4807 1.4058 1.4635 1.4116 1.3229 1.3851 1.0308 1.0176 1.3703 1.3654 1.4369 1.4216 1.4053 1.4109 1.093 1.4194 1.4114 1.0951 1.0932 1.5028 1.4183 1.4195 1.4097 1.093 1.4137 1.0956 1.0956 1.0961 1.1059 1.1055 1.1009 1.1078 1.0999 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 9 6 13 13 25 16 3 3 7 1 1 6 6 6 9 2 2 8 7 7 11 9 9 10 13 13 14 3 3 4 12 12 16 12 12 17 5 5 14 5 5 15 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 13 25 26 26 17 7 8 8 6 10 10 9 20 20 8 11 11 11 21 21 10 22 22 14 15 15 4 12 12 16 23 23 17 24 24 14 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 113.849 117.3536 127.6889 118.3373 120.7108 120.5408 116.5431 127.6112 115.5595 116.7838 121.1328 117.6612 121.1922 121.8365 118.5885 119.5668 115.1198 124.367 120.513 121.242 118.0682 120.6874 118.3732 121.7922 119.8316 119.8725 122.6658 117.4615 126.8257 116.533 116.619 119.3208 118.7587 121.9191 119.2097 121.6635 119.0884 123.7238 115.5726 120.7034 123.7362 115.7398 120.5229 110.9181 109.7498 106.0066 109.7344 110.28 110.094 111.4315 105.1411 111.4117 109.6338 109.5089 109.6203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 7 7 7 19 19 9 9 9 13 13 6 6 25 25 26 26 17 17 16 16 3 3 8 8 3 3 7 7 1 1 6 6 6 6 20 20 2 2 8 8 7 7 21 21 14 14 15 15 13 13 15 15 13 13 14 14 12 12 23 23 12 12 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 7 7 18 18 18 9 9 19 19 19 6 6 13 13 13 13 13 13 16 16 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 10 29 30 31 8 11 32 33 34 7 8 4 12 3 12 3 12 14 27 15 28 1 10 1 10 9 20 9 20 11 21 11 21 2 11 2 11 10 22 10 22 9 22 9 22 3 4 3 4 16 23 16 23 17 24 17 24 5 27 5 27 5 28 5 -77.3257 104.011 59.6286 -61.7915 179.3432 179.6817 -0.1943 -61.4857 179.8183 61.1488 -40.1166 142.4334 2.9263 -175.2879 21.9927 -159.7945 -165.3264 12.8865 0.4617 -179.708 -0.4267 179.1941 1.7454 -179.6386 179.1684 -2.2156 -179.4459 -0.4881 2.8168 -178.2254 178.9265 -0.518 0.264 -179.1804 178.6461 -1.4727 -0.3018 179.5794 179.285 -0.0775 -0.5847 -179.9472 1.172 -179.4527 -179.3981 -0.0227 19.2256 -159.1755 -160.6116 20.9873 179.5298 -0.8919 -0.6246 178.9537 -179.5032 2.7708 0.6559 -177.0701 0.065 -179.7569 -179.4994 0.6786 -0.1325 -179.736 177.6527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:19,18,11,10,14,15,16,17,8,12,9,6,7,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s8;s7;s9s10;;s3s4s12;s12;s12;s5s14;s5s15;s1;s2;s8;s10;s11;s14;s15;s4;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513233 0.000000 2.803969 4.800263 0.000000 3.715095 5.419881 2.399856 0.000000 6.835400 9.396290 4.968820 5.036411 0.000000 2.397077 3.658671 1.399921 2.813172 6.349918 0.000000 1.362654 4.150668 2.427518 3.454607 7.152806 1.394950 0.000000 3.665875 2.386954 2.413310 3.446308 7.134340 1.394922 2.416046 0.000000 4.152284 1.360961 3.690657 4.456472 8.503880 2.416050 2.789708 1.394934 0.000000 2.379228 3.658115 3.699956 4.462897 8.519363 2.416069 1.394910 2.789737 2.415824 0.000000 3.654248 2.386313 4.189816 4.886852 9.119078 2.789943 2.416096 2.416119 1.394828 1.394843 0.000000 4.445394 6.818230 2.386933 2.462455 2.749485 3.693539 4.538547 4.521470 5.848121 5.861323 6.415393 0.000000 3.380689 5.482537 1.308086 1.381198 4.249286 2.337193 3.209361 3.194325 4.447689 4.458495 4.961865 1.499801 0.000000 4.555164 7.515978 2.799672 3.642821 2.417623 4.177336 4.879062 5.151178 6.478668 6.264489 6.951893 1.368000 2.465265 0.000000 5.632119 7.514918 3.566965 2.858391 2.417653 4.758961 5.661096 5.381202 6.683299 6.910627 7.353046 1.368077 2.465116 2.405173 0.000000 5.861806 8.793651 4.159347 4.760801 1.351976 5.548889 6.258572 6.458629 7.811261 7.646675 8.330418 2.338313 3.718434 1.385546 2.728733 0.000000 6.696381 8.792768 4.686872 4.218222 1.352039 5.979570 6.858856 6.635366 7.974240 8.161120 8.653184 2.338349 3.718330 2.728732 1.385534 2.297656 0.000000 1.426152 6.291808 3.422818 4.868507 7.061287 3.235671 2.378338 4.469185 4.966252 3.216800 4.455534 4.997980 4.216874 4.709898 6.303775 5.907159 7.187781 0.000000 6.288402 1.426738 6.051706 6.568325 10.760492 4.793250 4.965148 3.670996 2.378171 4.102605 2.708011 8.133760 6.742249 8.819943 8.844531 10.128261 10.148707 7.039886 0.000000 4.550728 2.625950 2.645225 3.603153 6.835725 2.157890 3.403192 1.087418 2.152663 3.877147 3.399888 4.390655 3.267580 5.083816 5.088136 6.281529 6.284851 5.288635 4.043549 0.000000 2.621856 4.533982 4.582274 5.223812 9.236912 3.403150 2.158244 3.876447 3.398339 1.086725 2.150942 6.636182 5.281547 6.962211 7.703645 8.324211 8.926368 3.294169 4.722798 4.963850 0.000000 4.488956 2.693383 5.272671 5.854116 10.196853 3.872789 3.371436 3.423259 2.192606 2.110835 1.084610 7.485278 6.020694 8.026162 8.398919 9.406863 9.712760 5.220689 2.408035 4.329633 2.410780 0.000000 3.950506 7.286374 2.574203 3.994511 3.382476 3.834544 4.371562 4.921755 6.176512 5.747736 6.523554 2.166263 2.717625 1.083421 3.401495 2.143349 3.811239 3.847154 8.530893 5.005081 6.383279 7.576425 0.000000 5.958301 7.279308 3.926800 2.621620 3.378691 4.906899 5.834295 5.342952 6.555714 6.961947 7.275934 2.169906 2.724351 3.403364 1.082747 3.810140 2.138214 6.820565 8.573532 5.003540 7.777203 8.276079 4.325584 0.000000 3.523094 4.739447 2.692553 1.014288 6.037834 2.566433 3.033713 3.024006 3.784084 3.791858 4.115457 3.404498 2.097625 4.503091 3.854298 5.697982 5.223705 4.823784 5.775932 3.366905 4.543575 5.014739 4.697946 3.524859 0.000000 4.496476 6.282289 3.307500 1.014141 4.860335 3.825108 4.387416 4.419051 5.389072 5.363169 5.801807 2.663057 2.108828 3.921500 2.608484 4.827052 3.887121 5.643539 7.401867 4.491406 6.050161 6.725136 4.466194 2.154349 1.717824 0.000000 6.328681 9.507389 4.857035 5.726540 2.062224 6.214188 6.831826 7.169890 8.500273 8.217134 8.961744 3.338318 4.612759 2.153332 3.813103 1.085131 3.261560 6.135891 10.823910 7.029132 8.837555 10.026937 2.482606 4.893755 6.626714 5.843298 0.000000 7.671839 9.503487 5.651816 4.906458 2.062198 6.892222 7.796821 7.451571 8.765600 9.060883 9.493357 3.338318 4.612584 3.813028 2.153301 3.261465 1.085066 8.229285 10.856054 7.031490 9.835411 10.536052 4.894893 2.475278 5.885734 4.414218 4.117258 0.000000 2.082072 6.243262 2.987057 4.855536 6.463532 3.082018 2.685687 4.274901 4.976331 3.701745 4.741191 4.541827 3.932743 4.077755 5.900730 5.241554 6.697103 1.094574 7.133601 4.929801 4.022384 5.601489 3.113672 6.518609 4.958115 5.664251 5.402737 7.767638 0.000000 2.079735 6.239352 4.202617 5.698399 8.110854 3.721582 2.691075 4.754004 4.974116 3.063421 4.258495 6.003017 5.116968 5.733659 7.312183 6.935798 8.232730 1.094644 6.802083 5.655924 2.912444 4.850798 4.836353 7.783299 5.508095 6.522965 7.124465 9.275219 1.794227 0.000000 2.050777 7.326139 4.107624 5.289299 7.038693 4.135583 3.282251 5.442547 5.984021 4.118498 5.429556 5.245851 4.677649 4.828726 6.505901 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13214 0.85961 0.92895 0.88594 1.28116 1.05693 1.15519 0.40740 0.19948 0.36134 1.13220 0.85948 0.93847 0.88028 1.00425 1.17580 1.29616 0.14088 0.35543 0.45601 1.15957 0.83047 0.86307 0.78207 0.94533 0.96315 1.07143 -0.05050 0.29276 0.26922 1.15904 0.83134 0.81830 0.73554 0.99983 1.17749 0.98263 0.22539 0.51588 0.20323 1.15978 0.83032 0.89522 0.72633 1.16198 0.88723 0.87726 0.28350 0.03688 0.12932 1.17429 0.81386 0.75972 0.37141 0.87083 0.93265 0.81985 -0.07126 -0.01938 0.19760 1.17428 0.81389 0.76387 0.28461 0.89805 0.83232 0.86577 -0.01339 0.02163 0.17308 1.17424 0.81403 0.74209 0.54261 0.90521 0.92324 0.84079 0.10752 0.22337 0.24908 1.17437 0.81398 0.77645 0.26496 0.91225 0.82621 0.83484 -0.14130 0.00433 0.15830 1.17434 0.81398 0.74924 0.54835 0.91791 0.92083 0.79785 0.05373 0.16750 0.23699 1.17424 0.81410 0.74317 0.52564 0.93962 0.89931 0.83321 0.14402 0.05631 0.26056 1.17431 0.81381 0.76612 0.37138 0.90706 0.88145 0.85153 -0.09685 -0.06274 0.05099 1.17444 0.81401 0.77890 0.30532 0.92675 0.78657 0.83094 -0.00188 0.16658 0.07835 1.17430 0.81393 0.75611 0.52898 0.93983 0.88508 0.83304 0.03480 0.18070 0.13522 1.17427 0.81398 0.74946 0.52275 0.93377 0.88531 0.85258 0.02064 0.16407 0.22530 1.17439 0.81412 0.76933 0.48134 0.92118 0.85016 0.83404 0.15418 0.16093 0.20233 1.17438 0.81412 0.76896 0.48150 0.93921 0.85565 0.81061 0.17400 0.17003 0.17290 1.17431 0.81432 0.74838 0.66736 0.97012 0.84751 0.84105 0.19607 0.13307 0.13760 1.17428 0.81430 0.74870 0.67741 0.71757 0.98420 0.96558 0.06365 0.23308 0.18408 0.51232 0.21175 0.51720 0.23639 0.52011 0.23083 0.51189 0.21657 0.51902 0.23896 0.48966 0.16504 0.49475 0.18512 0.52201 0.22962 0.52241 0.23067 0.51756 0.25428 0.51940 0.26781 0.51797 0.25281 0.51675 0.26019 0.51665 0.23416 0.51692 0.26280 -3.6430 -0.1000 -2.6142 4.4851 -108.8477 -103.2574 -107.3687 -0.1885 -3.6001 10.9180 -2.3564 3.2339 -0.8775 -0.1885 -3.6001 10.9180 -258.6941 22.0159 -15.4472 15.4329 -17.3690 -28.7804 21.4085 -10.8729 5.5058 18.4768 -7005.0825 -1388.5410 -411.1896 180.2061 -122.3575 -51.6048 14.7478 -6.4484 12.5686 -1261.5065 -1207.0629 -320.2660 72.2250 -8.7624 -4.7634 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 0 242.1686999999999 AuxInfo=1/0/N:19,18,11,10,14,15,16,17,8,12,9,6,7,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s8;s7;s9s10;;s3s4s12;s12;s12;s5s14;s5s15;s1;s2;s8;s10;s11;s14;s15;s4;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.648722 0.000000 3.040600 4.766755 0.000000 2.715829 6.521115 2.421761 0.000000 7.321607 9.346477 5.085455 5.154906 0.000000 2.498077 3.709033 1.411641 3.016665 6.493760 0.000000 1.431360 4.217529 2.556060 3.191397 7.474499 1.436939 0.000000 3.762992 2.377188 2.396959 4.280393 7.203119 1.421620 2.434514 0.000000 4.245644 1.405837 3.716370 5.308725 8.609976 2.475415 2.815301 1.410892 0.000000 2.427223 3.753178 3.813502 4.475462 8.832174 2.476176 1.405327 2.806597 2.431189 0.000000 3.738054 2.498749 4.288134 5.403193 9.357964 2.881662 2.454491 2.457390 1.419366 1.411413 0.000000 4.532116 7.008124 2.405121 2.458039 2.866598 3.770046 4.646825 4.704520 6.061706 6.011480 6.633577 0.000000 3.138526 5.940635 1.322900 1.385055 4.369078 2.454837 3.187930 3.591583 4.845118 4.548951 5.250315 1.502790 0.000000 5.538199 6.898795 2.829358 3.728261 2.451481 4.203954 5.360549 4.775353 6.185086 6.640631 7.013951 1.418251 2.528424 0.000000 5.212691 8.372932 3.698093 2.923603 2.450911 4.991376 5.643364 6.046150 7.365685 7.034117 7.810166 1.419465 2.564361 2.425503 0.000000 6.838301 8.169234 4.229802 4.877600 1.370296 5.609100 6.749048 6.132130 7.539939 8.042944 8.411079 2.440631 3.817687 1.409669 2.763356 0.000000 6.591906 9.401404 4.833241 4.322582 1.365404 6.200647 6.970245 7.130045 8.500025 8.361252 9.062604 2.443778 3.843735 2.763543 1.413713 2.326852 0.000000 1.480724 6.401468 3.438947 3.407115 7.207567 3.210210 2.440335 4.465167 5.043450 3.375691 4.613102 4.661858 3.546216 5.613199 5.217357 6.795968 6.489867 0.000000 6.514065 1.463517 6.107282 7.693666 10.796406 4.924180 5.121832 3.716204 2.451325 4.292004 2.882375 8.397300 7.249935 8.349068 9.736887 9.629979 10.811077 7.295287 0.000000 4.656187 2.567309 2.572896 4.691937 6.788608 2.168547 3.427355 1.092966 2.169565 3.899496 3.443444 4.585408 3.768046 4.340902 5.991614 5.603601 6.913588 5.248231 4.027288 0.000000 2.602646 4.669967 4.699326 4.972124 9.593578 3.452745 2.150016 3.901349 3.434218 1.095140 2.183831 6.750611 5.269984 7.509775 7.641959 8.898366 9.009364 3.479913 4.973914 4.994250 0.000000 4.599808 2.798442 5.381127 6.408294 10.447843 3.974663 3.438893 3.457239 2.201014 2.173040 1.093154 7.722109 6.328042 8.095470 8.886745 9.489374 10.149330 5.450696 2.588813 4.358467 2.514121 0.000000 5.474116 5.982319 2.492396 4.042737 3.439160 3.710429 5.022821 4.002922 5.398681 6.185543 6.366978 2.167449 2.714688 1.093037 3.416331 2.193451 3.856459 5.622922 7.443622 3.416582 7.141159 7.423469 0.000000 4.917604 8.763951 4.085790 2.669638 3.419617 5.214791 5.598145 6.416521 7.645276 6.968991 7.899832 2.201838 2.825840 3.436953 1.095645 3.856864 2.169117 4.928514 10.059702 6.533021 7.436912 8.944691 4.347674 0.000000 1.844023 6.252138 2.697611 1.030804 6.131059 2.809999 2.525956 4.130611 4.945438 3.710703 4.788455 3.377369 2.082379 4.588279 3.875742 5.805892 5.287670 2.798165 7.297866 4.763431 4.067330 5.732845 4.762139 3.510390 0.000000 3.567817 7.430139 3.310102 1.017619 4.950041 4.009690 4.169853 5.220809 6.254056 5.407221 6.346347 2.631605 2.096082 3.976318 2.626203 4.917295 3.956253 4.188642 8.601908 5.556126 5.830113 7.326486 4.496619 2.144638 1.778813 0.000000 7.687833 8.381730 4.905676 5.852650 2.091450 6.218076 7.458245 6.534529 7.916341 8.687256 8.912563 3.441072 4.708236 2.182818 3.858480 1.095609 3.301838 7.631166 9.842738 5.854311 9.601716 9.967118 2.547056 4.951216 6.752363 5.948843 0.000000 7.286962 10.441773 5.817078 5.007492 2.089438 7.151616 7.810517 8.148035 9.499004 9.206418 9.989008 3.443621 4.743639 3.859235 2.184970 3.304414 1.096121 7.131113 11.837079 7.977919 9.781169 11.068329 4.951973 2.503315 5.937155 4.481873 4.172911 0.000000 2.141265 6.319517 2.840835 3.256592 6.323448 2.977713 2.727118 4.218819 5.039979 3.867807 4.913432 3.912123 3.002138 4.731969 4.542490 5.865020 5.722861 1.105947 7.366812 4.814534 4.228095 5.851235 4.750133 4.435171 2.967119 4.055216 6.659105 6.427052 0.000000 2.126252 6.313908 4.130563 4.441731 8.124238 3.639152 2.725496 4.672761 5.006336 3.254179 4.419648 5.614176 4.484397 6.435256 6.250073 7.630644 7.485056 1.105496 7.053652 5.519529 3.207224 5.118474 6.319384 6.009040 3.770214 5.263497 8.391551 8.146385 1.808564 0.000000 2.074471 7.442934 4.204979 3.579991 7.357982 4.148547 3.344838 5.471293 6.065511 4.241426 5.562009 4.964948 3.994506 6.071485 5.227078 7.147027 6.478631 1.100866 8.316235 6.235722 4.161417 6.353642 6.257567 4.732119 2.983734 4.144729 8.060863 6.968105 1.810806 1.808386 0.000000 6.509188 2.134009 6.407921 8.023617 11.221055 5.164466 5.177457 4.086377 2.777530 4.218688 2.871567 8.775497 7.588266 8.774966 10.096749 10.071318 11.199566 7.134554 1.107830 4.522331 4.769144 2.387242 7.886237 10.377412 7.544995 8.977527 10.306343 12.213816 7.257774 6.731148 8.160611 0.000000 7.514541 2.047598 6.810357 8.515243 11.255751 5.742087 6.100954 4.424585 3.329025 5.358359 3.955926 9.017354 7.976692 8.820566 10.391057 10.030075 11.384608 8.268572 1.099929 4.495835 6.070060 3.682183 7.852318 10.795720 8.201831 9.402949 10.133065 12.435662 8.257679 8.043563 9.308085 1.804439 0.000000 6.505007 2.133739 6.399624 7.682098 11.154403 5.154487 5.175835 4.087622 2.774820 4.218959 2.864181 8.652200 7.422411 8.734935 9.936291 10.049932 11.071910 7.455625 1.107796 4.528551 4.771144 2.374831 7.898827 10.173550 7.218945 8.539630 10.338540 12.064191 7.654754 7.259688 8.409131 1.809471 1.804262 0.000000 0.7216842 0.1822943 0.1517967 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9029 LenP2D= 29139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -855.757856927910 -855.851408395588 -0.093551467678 -855.955225241845 -0.103816846257 -855.241214406354 0.714010835491 -855.919509878527 -0.678295472173 -856.016637699992 -0.097127821465 -856.017436533577 -0.000798833586 -856.017592138972 -0.000155605394 -856.017618274540 -0.000026135569 -856.017669243875 -0.000050969335 -856.017668614625 0.000000629250 -856.017669592936 -0.000000978311 -856.017669607666 -0.000000014729 -856.017669675337 -0.000000067671 -856.017669676575 -0.000000001238 -856.017669676650 -0.000000000075 -856.017669676693 -0.000000000042 -856.017669677 17 8.533132059634e+02 -4.708677963091e+03 1.643383006115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 4160749568 MDV= 3865082466 LenX= 3865082466 LenY= 3865033625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43328087e+00 -3.93561358e-02 -1.02851888e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023872290 0.015553269 -0.032496899 0.005711924 -0.033501108 0.013877590 0.007049468 0.002161451 0.004545120 -0.001340328 -0.004723239 -0.005756927 0.012389409 -0.002064530 0.001175833 0.008354731 -0.012098397 0.004411298 -0.022833982 0.003598946 0.001307272 -0.001877920 -0.015808866 0.004698135 -0.003386168 0.013997953 -0.004776209 -0.002458316 0.001133228 0.000762676 -0.009635365 0.018586286 -0.009926598 -0.066604309 -0.001209751 -0.020921189 0.008104675 0.005536388 0.005183552 0.011614176 0.019716226 0.018598915 0.019392360 -0.016826958 -0.010821398 0.015633232 0.009834240 0.012082548 0.022198973 -0.011083837 -0.003012358 0.004033191 0.009391927 0.010365868 -0.015129301 -0.012317656 0.002496587 0.001998118 -0.003339744 0.001999693 0.000402869 0.005782939 -0.002516828 -0.005431183 -0.004015313 0.000533943 -0.007769341 0.000655114 0.000214600 -0.004373530 -0.004573094 -0.003454304 -0.005567869 0.001669235 0.003337113 0.004388191 0.001653145 0.000690195 0.003171808 0.005275690 0.004934405 0.005102552 -0.005595300 -0.003247615 0.002726679 -0.002765258 0.008873803 -0.007916856 0.004037422 0.005188228 0.003119526 0.002941314 -0.004293753 -0.003831660 0.008499501 0.000325506 0.001655689 -0.005847893 0.002559258 -0.002763733 0.005746667 -0.006938061 0.066604309 0.011945580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.047799087102 -856.047812883817 -0.000013796715 -856.047812658142 0.000000225674 -856.047812937583 -0.000000279440 -856.047812956858 -0.000000019275 -856.047812960150 -0.000000003292 -856.047812960403 -0.000000000253 -856.047812960391 0.000000000012 -856.047812960 8 8.519383393714e+02 -4.661195824453e+03 1.620477901083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 4160749568 MDV= 3865082466 LenX= 3865082466 LenY= 3865033625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791591 -18.790035 -14.013046 -14.000585 -13.984993 -9.989601 -9.963400 -9.954986 -9.950315 -9.949619 -9.945586 -9.939954 -9.938491 -9.936334 -9.924296 -9.914166 -9.910798 -9.907496 -9.897478 -0.965735 -0.960876 -0.880862 -0.863867 -0.808841 -0.766208 -0.741614 -0.695266 -0.689568 -0.678281 -0.648201 -0.612705 -0.606528 -0.574937 -0.557040 -0.545810 -0.517283 -0.502057 -0.492193 -0.463179 -0.458462 -0.442889 -0.439031 -0.424991 -0.423227 -0.412325 -0.407331 -0.397457 -0.385888 -0.383746 -0.377218 -0.373743 -0.369763 -0.357591 -0.342642 -0.334578 -0.329320 -0.321013 -0.309897 -0.280796 -0.276949 -0.256350 -0.250529 -0.243217 -0.239251 -0.207978 -0.203123 -0.191821 -0.183760 -0.087670 -0.052599 -0.036825 -0.025460 0.015104 0.034457 0.045347 0.065651 0.089043 0.090854 0.093575 0.101068 0.111553 0.112482 0.135008 0.141429 0.145275 0.151159 0.153295 0.156282 0.158879 0.162325 0.165475 0.168493 0.172012 0.178002 0.191493 0.200120 0.204477 0.208744 0.225737 0.228220 0.231607 0.236298 0.247084 0.261831 0.267336 0.272358 0.277223 0.283885 0.289824 0.294375 0.297929 0.301228 0.310662 0.320233 0.326005 0.334954 0.342256 0.343594 0.344660 0.359441 0.362910 0.369315 0.372821 0.387569 0.391028 0.397118 0.401202 0.404197 0.409586 0.417754 0.422867 0.431714 0.436703 0.441589 0.448665 0.451712 0.461384 0.466869 0.497980 0.509774 0.517266 0.538397 0.548776 0.555804 0.567817 0.586976 0.591466 0.611706 0.621394 0.627259 0.629803 0.646145 0.662218 0.663455 0.676586 0.685344 0.709191 0.722580 0.769957 0.784881 0.790362 0.826251 0.830727 0.845911 0.864827 0.872794 0.889064 0.903004 0.919140 0.935311 0.947917 0.957656 0.966194 0.983176 0.997475 1.004551 1.021674 1.032425 1.042512 1.047987 1.060829 1.090269 1.099707 1.105775 1.109701 1.144934 1.154419 1.164099 1.179642 1.180841 1.202025 1.261572 1.301955 1.330632 1.347186 1.408742 1.455627 1.502227 1.531960 1.723516 1.803424 22.271552 22.351540 22.510811 22.513524 22.514176 22.522861 22.541826 22.589369 22.629406 22.648595 22.669285 22.703609 22.723709 22.779182 31.495916 31.506699 31.591902 41.542404 41.569858 29.117850 29.116511 22.045285 22.046799 22.045089 15.957489 15.956977 15.955770 15.958339 15.958561 15.955819 15.955540 15.954246 15.955470 15.953984 15.953451 15.954319 15.954805 15.953130 2.534589 2.495688 1.877048 1.850600 1.922055 1.688779 1.726995 1.660926 1.691736 1.743521 1.626159 1.739667 1.661136 1.568027 1.601725 1.547682 1.618803 1.347076 1.508034 1.368090 1.731140 1.383897 1.426798 1.511471 1.354141 1.175440 1.317180 1.188477 1.220175 1.268298 1.412766 1.385768 1.277176 1.308877 1.332342 1.392803 1.369985 1.410434 1.759930 2.083741 1.695644 1.453609 1.406745 1.173663 2.219391 1.887766 1.891479 1.753040 1.649222 1.661252 1.421145 1.489487 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13231 0.85947 0.93304 0.93331 1.24085 1.05203 1.13782 0.40917 0.26092 0.39978 1.13233 0.85936 0.94535 0.90303 0.99745 1.20542 1.22579 0.17506 0.40318 0.42001 1.15955 0.83050 0.86284 0.74667 0.91636 0.94451 1.11758 -0.07729 0.33051 0.28428 1.15910 0.83124 0.82058 0.76000 1.04806 1.13612 0.95950 0.29389 0.48102 0.17249 1.15982 0.83030 0.89634 0.74382 1.12598 0.85005 0.92869 0.22070 0.20518 0.04282 1.17438 0.81399 0.76027 0.36741 0.85584 0.86720 0.85704 -0.03847 0.07393 0.07935 1.17439 0.81391 0.75924 0.35720 0.88761 0.83216 0.82224 -0.03656 0.11164 0.10696 1.17432 0.81400 0.74729 0.57964 0.90082 0.86936 0.86282 0.10957 0.23432 0.22219 1.17447 0.81402 0.77609 0.31226 0.90518 0.80730 0.81763 -0.12101 0.07333 0.08578 1.17437 0.81402 0.74954 0.56059 0.90928 0.85992 0.85036 0.03716 0.18128 0.20154 1.17430 0.81416 0.74398 0.53744 0.93564 0.85521 0.85029 0.14822 0.14569 0.15727 1.17441 0.81388 0.76191 0.43863 0.90268 0.79695 0.88793 -0.13055 0.11201 -0.07539 1.17444 0.81409 0.77392 0.33238 0.91564 0.78405 0.83853 -0.00050 0.18458 0.07150 1.17439 0.81397 0.75626 0.56291 0.95287 0.78336 0.87680 0.09771 0.18076 0.09497 1.17437 0.81402 0.74947 0.55284 0.91653 0.81280 0.89157 -0.02861 0.23217 0.20901 1.17444 0.81416 0.76795 0.50105 0.88288 0.79737 0.89900 0.12264 0.20798 0.17185 1.17443 0.81417 0.76808 0.49910 0.95353 0.78115 0.84510 0.17563 0.19647 0.13613 1.17439 0.81429 0.74711 0.69304 0.93317 0.77889 0.90900 0.18906 0.10614 0.17356 1.17435 0.81432 0.74815 0.68594 0.69355 0.97141 0.97025 0.05887 0.21204 0.20802 0.50874 0.21747 0.51189 0.24318 0.51524 0.24137 0.50736 0.21690 0.51469 0.26380 0.46724 0.13790 0.49478 0.19643 0.51617 0.24156 0.51641 0.24434 0.51144 0.24340 0.51249 0.25598 0.51389 0.25673 0.51189 0.26919 0.51304 0.24191 0.51187 0.26857 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.358686 -0.266985 -0.115504 -0.662009 -0.003695 0.189067 0.171195 -0.514330 0.354950 -0.338054 -0.362198 0.317541 0.111367 -0.293982 -0.324179 -0.339303 -0.343801 -0.518644 -0.536902 0.273793 0.244928 0.243384 0.275749 0.221505 0.394856 0.308797 0.242273 0.239256 0.245159 0.231534 0.229374 0.218924 0.245056 0.219563 0.00000 -1.32976691e+00 9.31962553e-01 -1.03475284e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3799 2.3688 -2.6301 4.8941 -104.3433 -106.6007 -108.0902 6.5048 -11.9589 -3.9721 2.0015 -0.2560 -1.7455 6.5048 -11.9589 -3.9721 -242.9757 40.6543 -9.4306 -2.5953 17.0047 -42.6552 29.9758 -2.0416 -0.2094 -0.6267 -6968.5339 -1055.0433 -861.1676 470.1524 -411.8667 52.1674 318.6065 30.5469 328.0478 -1397.3770 -1317.1281 -328.7416 61.3613 21.0962 10.9430 0 -856.047813 9.521E-9 2.148E-5 1.488035,-0.1903079,-1.2977271,4.8361905,-8.8911143,-2.9531386 C01 [X(C14H15N3O2)] -1.3297669 0.9319626 -1.0347528 @ 0.000010171 0.000023732 0.000007000 -0.000041593 -0.000057796 0.000052421 0.000046118 -0.000034621 -0.000001008 -0.000030251 0.000022456 -0.000045573 0.000000107 0.000018452 -0.000026619 -0.000017902 0.000042505 -0.000000107 -0.000022522 0.000023250 -0.000028433 0.000023770 -0.000000364 0.000014617 0.000020093 0.000051846 -0.000049137 0.000016049 -0.000018035 -0.000018630 -0.000001978 -0.000010054 0.000014492 0.000031276 0.000016886 -0.000009019 -0.000061890 -0.000005057 -0.000028427 -0.000038392 -0.000011976 0.000036450 0.000018786 0.000019302 -0.000026811 -0.000009999 -0.000004430 0.000008874 0.000036674 -0.000030459 0.000032302 0.000005167 -0.000017661 -0.000008497 0.000011464 0.000014259 -0.000005085 -0.000000399 0.000000530 0.000003719 -0.000007414 -0.000001247 -0.000000290 -0.000007153 0.000001769 -0.000005616 0.000013485 0.000001155 0.000007837 -0.000028275 -0.000002004 0.000006736 0.000028508 -0.000009190 0.000032533 -0.000003579 -0.000012067 0.000015088 0.000010084 -0.000004843 0.000004221 0.000007419 0.000003579 0.000004346 0.000000407 -0.000007780 0.000015872 -0.000007679 0.000001694 -0.000002326 0.000003836 -0.000003566 -0.000005190 -0.000000151 0.000003631 0.000001674 -0.000003402 -0.000009467 0.000006846 -0.000000838 -0.000004430 -0.000004262 242.1686999999999 AuxInfo=1/0/N:19,18,11,10,14,15,16,17,8,12,9,6,7,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s8;s7;s9s10;;s3s4s12;s12;s12;s5s14;s5s15;s1;s2;s8;s10;s11;s14;s15;s4;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000031992 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:19,18,11,10,14,15,16,17,8,12,9,6,7,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s8;s7;s9s10;;s3s4s12;s12;s12;s5s14;s5s15;s1;s2;s8;s10;s11;s14;s15;s4;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23831.inp" -scrdir="/scratch/" chk=000031992-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000031992 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000148 0.000037 0.027122 0.006689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.591842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.7317962589 220 516 220 68 68 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 34 34 34 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 0 242.1686999999999 AuxInfo=1/0/N:19,18,11,10,14,15,16,17,8,12,9,6,7,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s8;s7;s9s10;;s3s4s12;s12;s12;s5s14;s5s15;s1;s2;s8;s10;s11;s14;s15;s4;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.648722 0.000000 3.040599 4.766756 0.000000 2.715829 6.521115 2.421760 0.000000 7.321607 9.346478 5.085456 5.154906 0.000000 2.498077 3.709034 1.411641 3.016664 6.493760 0.000000 1.431361 4.217529 2.556060 3.191397 7.474499 1.436939 0.000000 3.762992 2.377189 2.396959 4.280392 7.203119 1.421620 2.434513 0.000000 4.245644 1.405838 3.716371 5.308724 8.609977 2.475415 2.815301 1.410892 0.000000 2.427223 3.753178 3.813502 4.475461 8.832174 2.476175 1.405327 2.806596 2.431189 0.000000 3.738054 2.498749 4.288134 5.403193 9.357963 2.881662 2.454491 2.457389 1.419365 1.411412 0.000000 4.532116 7.008124 2.405121 2.458039 2.866598 3.770045 4.646825 4.704520 6.061706 6.011479 6.633577 0.000000 3.138525 5.940636 1.322899 1.385054 4.369078 2.454836 3.187929 3.591583 4.845118 4.548951 5.250314 1.502790 0.000000 5.538199 6.898795 2.829358 3.728260 2.451482 4.203954 5.360549 4.775353 6.185086 6.640631 7.013950 1.418251 2.528424 0.000000 5.212690 8.372932 3.698093 2.923604 2.450910 4.991376 5.643364 6.046150 7.365686 7.034117 7.810166 1.419465 2.564361 2.425502 0.000000 6.838301 8.169234 4.229801 4.877601 1.370297 5.609100 6.749049 6.132130 7.539939 8.042944 8.411079 2.440631 3.817688 1.409669 2.763356 0.000000 6.591905 9.401405 4.833241 4.322583 1.365404 6.200647 6.970245 7.130045 8.500026 8.361252 9.062604 2.443778 3.843735 2.763544 1.413713 2.326853 0.000000 1.480723 6.401468 3.438947 3.407116 7.207567 3.210210 2.440335 4.465167 5.043450 3.375691 4.613101 4.661859 3.546216 5.613199 5.217358 6.795969 6.489868 0.000000 6.514066 1.463516 6.107282 7.693665 10.796406 4.924180 5.121832 3.716204 2.451324 4.292004 2.882375 8.397300 7.249934 8.349068 9.736886 9.629978 10.811077 7.295286 0.000000 4.656187 2.567310 2.572896 4.691936 6.788608 2.168547 3.427355 1.092966 2.169565 3.899496 3.443444 4.585408 3.768046 4.340902 5.991613 5.603600 6.913588 5.248231 4.027288 0.000000 2.602646 4.669968 4.699326 4.972123 9.593578 3.452745 2.150016 3.901349 3.434218 1.095140 2.183831 6.750611 5.269984 7.509774 7.641959 8.898366 9.009364 3.479913 4.973914 4.994250 0.000000 4.599807 2.798442 5.381127 6.408293 10.447843 3.974663 3.438893 3.457239 2.201013 2.173039 1.093155 7.722109 6.328041 8.095470 8.886745 9.489374 10.149330 5.450695 2.588813 4.358468 2.514121 0.000000 5.474116 5.982319 2.492396 4.042737 3.439160 3.710429 5.022821 4.002922 5.398681 6.185543 6.366978 2.167449 2.714688 1.093036 3.416330 2.193450 3.856459 5.622923 7.443622 3.416582 7.141159 7.423469 0.000000 4.917603 8.763952 4.085790 2.669639 3.419616 5.214791 5.598146 6.416521 7.645276 6.968990 7.899832 2.201838 2.825840 3.436953 1.095645 3.856864 2.169116 4.928514 10.059702 6.533020 7.436912 8.944690 4.347673 0.000000 1.844023 6.252138 2.697610 1.030804 6.131059 2.809998 2.525956 4.130611 4.945438 3.710702 4.788454 3.377369 2.082378 4.588278 3.875743 5.805892 5.287670 2.798165 7.297866 4.763431 4.067329 5.732844 4.762139 3.510390 0.000000 3.567817 7.430140 3.310101 1.017620 4.950041 4.009690 4.169853 5.220810 6.254056 5.407222 6.346347 2.631605 2.096082 3.976318 2.626203 4.917295 3.956253 4.188642 8.601908 5.556126 5.830113 7.326486 4.496618 2.144638 1.778813 0.000000 7.687833 8.381731 4.905676 5.852650 2.091450 6.218076 7.458245 6.534529 7.916341 8.687256 8.912563 3.441072 4.708236 2.182818 3.858479 1.095608 3.301838 7.631167 9.842738 5.854311 9.601716 9.967119 2.547056 4.951215 6.752363 5.948843 0.000000 7.286962 10.441773 5.817078 5.007492 2.089438 7.151616 7.810517 8.148035 9.499004 9.206418 9.989007 3.443622 4.743639 3.859235 2.184970 3.304414 1.096120 7.131114 11.837079 7.977918 9.781168 11.068329 4.951973 2.503314 5.937154 4.481872 4.172911 0.000000 2.141265 6.319517 2.840834 3.256592 6.323448 2.977713 2.727119 4.218819 5.039980 3.867807 4.913432 3.912123 3.002138 4.731969 4.542490 5.865020 5.722861 1.105948 7.366812 4.814534 4.228095 5.851235 4.750132 4.435171 2.967119 4.055216 6.659105 6.427052 0.000000 2.126252 6.313907 4.130562 4.441731 8.124238 3.639152 2.725496 4.672760 5.006335 3.254178 4.419648 5.614176 4.484397 6.435255 6.250073 7.630644 7.485056 1.105496 7.053652 5.519528 3.207224 5.118473 6.319384 6.009040 3.770213 5.263498 8.391551 8.146385 1.808564 0.000000 2.074471 7.442935 4.204978 3.579991 7.357982 4.148546 3.344838 5.471293 6.065511 4.241426 5.562009 4.964948 3.994506 6.071484 5.227078 7.147027 6.478631 1.100866 8.316235 6.235722 4.161417 6.353642 6.257567 4.732119 2.983734 4.144729 8.060862 6.968105 1.810806 1.808387 0.000000 6.509189 2.134009 6.407922 8.023617 11.221056 5.164467 5.177457 4.086377 2.777530 4.218689 2.871568 8.775498 7.588266 8.774966 10.096749 10.071318 11.199567 7.134554 1.107831 4.522331 4.769145 2.387243 7.886237 10.377412 7.544996 8.977528 10.306344 12.213817 7.257775 6.731148 8.160612 0.000000 7.514541 2.047597 6.810357 8.515242 11.255751 5.742087 6.100953 4.424585 3.329025 5.358358 3.955925 9.017353 7.976691 8.820566 10.391056 10.030074 11.384608 8.268571 1.099928 4.495835 6.070060 3.682183 7.852317 10.795720 8.201830 9.402949 10.133065 12.435661 8.257679 8.043562 9.308084 1.804439 0.000000 6.505006 2.133738 6.399624 7.682097 11.154403 5.154486 5.175835 4.087622 2.774819 4.218958 2.864180 8.652200 7.422411 8.734935 9.936291 10.049931 11.071910 7.455625 1.107796 4.528551 4.771143 2.374831 7.898826 10.173549 7.218945 8.539630 10.338540 12.064191 7.654753 7.259687 8.409131 1.809471 1.804262 0.000000 C14H15N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:19,18,11,10,14,15,16,17,8,12,9,6,7,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s8;s7;s9s10;;s3s4s12;s12;s12;s5s14;s5s15;s1;s2;s8;s10;s11;s14;s15;s4;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7216842 0.1822943 0.1517967 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= 10440 NPrTT= 53745 LenC2= 9029 LenP2D= 29139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -855.815266640200 -855.899126114311 -0.083859474111 -855.999009424995 -0.099883310684 -856.006860979061 -0.007851554065 -856.044710806023 -0.037849826963 -856.047534404439 -0.002823598415 -856.047834187567 -0.000299783128 -856.047872823211 -0.000038635644 -856.047878351571 -0.000005528360 -856.047843332511 0.000035019060 -856.047843559349 -0.000000226838 -856.047843685072 -0.000000125723 -856.047843844917 -0.000000159845 -856.047843863718 -0.000000018802 -856.047843865063 -0.000000001345 -856.047843865156 -0.000000000092 -856.047843865170 -0.000000000015 -856.047843865151 0.000000000020 -856.047843865 18 8.519381513791e+02 -4.661195635358e+03 1.620477843855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064287. IVT= 167262 IEndB= 167262 NGot= 2818572288 MDV= 2522904822 LenX= 2522904822 LenY= 2522855981 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907172. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 7.83D+02 1.70D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.50D+02 2.06D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.05D+00 9.76D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 9.01D-04 4.42D-03. 77 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.84D-07 5.81D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.15D-11 3.24D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.23D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 498 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.233 8.554 185.729 -2.604 -13.864 96.710 547.376 25.664 386.098 -16.052 -57.340 165.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1696.200S Mon May 1 03:34:50 2017 -18.79160 -18.79003 -14.01303 -14.00059 -13.98499 -9.98960 -9.96340 -9.95499 -9.95031 -9.94962 -9.94558 -9.93996 -9.93850 -9.93634 -9.92431 -9.91417 -9.91080 -9.90750 -9.89748 -0.96573 -0.96088 -0.88086 -0.86387 -0.80884 -0.76621 -0.74162 -0.69527 -0.68957 -0.67828 -0.64820 -0.61270 -0.60653 -0.57494 -0.55704 -0.54581 -0.51728 -0.50206 -0.49220 -0.46318 -0.45846 -0.44289 -0.43903 -0.42499 -0.42323 -0.41232 -0.40733 -0.39746 -0.38589 -0.38374 -0.37722 -0.37375 -0.36976 -0.35759 -0.34264 -0.33458 -0.32932 -0.32102 -0.30990 -0.28079 -0.27695 -0.25635 -0.25052 -0.24322 -0.23925 -0.20798 -0.20313 -0.19182 -0.18376 -0.08767 -0.05260 -0.03682 -0.02546 0.01510 0.03446 0.04535 0.06565 0.08904 0.09085 0.09355 0.10106 0.11155 0.11248 0.13501 0.14144 0.14527 0.15115 0.15329 0.15629 0.15888 0.16232 0.16547 0.16849 0.17201 0.17800 0.19150 0.20011 0.20448 0.20874 0.22573 0.22823 0.23160 0.23629 0.24708 0.26179 0.26730 0.27234 0.27723 0.28386 0.28981 0.29437 0.29793 0.30117 0.31068 0.32027 0.32599 0.33496 0.34226 0.34363 0.34469 0.35945 0.36291 0.36935 0.37280 0.38750 0.39100 0.39713 0.40119 0.40418 0.40955 0.41773 0.42285 0.43171 0.43671 0.44156 0.44866 0.45169 0.46135 0.46686 0.49797 0.50979 0.51726 0.53845 0.54881 0.55581 0.56781 0.58695 0.59146 0.61171 0.62142 0.62727 0.62978 0.64619 0.66224 0.66341 0.67665 0.68535 0.70917 0.72260 0.76996 0.78488 0.79037 0.82623 0.83070 0.84591 0.86483 0.87280 0.88905 0.90301 0.91913 0.93530 0.94789 0.95766 0.96619 0.98317 0.99749 1.00454 1.02167 1.03244 1.04252 1.04801 1.06082 1.09028 1.09971 1.10577 1.10969 1.14495 1.15443 1.16409 1.17962 1.18083 1.20199 1.26159 1.30197 1.33061 1.34720 1.40877 1.45564 1.50222 1.53197 1.72352 1.80341 22.27155 22.35154 22.51081 22.51352 22.51418 22.52286 22.54182 22.58937 22.62940 22.64859 22.66928 22.70361 22.72371 22.77918 31.49593 31.50670 31.59191 41.54240 41.56986 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.358709 -0.266986 -0.115567 -0.661914 -0.003730 0.189192 0.171433 -0.514401 0.355023 -0.338193 -0.362332 0.317427 0.111248 -0.294080 -0.324025 -0.339265 -0.343778 -0.518674 -0.536945 0.273804 0.244970 0.243423 0.275795 0.221471 0.394847 0.308765 0.242256 0.239281 0.245173 0.231548 0.229387 0.218925 0.245062 0.219572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.358709 -0.266986 -0.115567 0.041697 -0.003730 0.189192 0.171433 -0.240598 0.355023 -0.093223 -0.118909 0.317427 0.111248 -0.018286 -0.102554 -0.097009 -0.104497 0.187433 0.146613 0.00000 -1.30570710e+00 1.39943900e+00 -2.09628238e-01 3.14232797e+02 8.55403822e+00 1.85729408e+02 -2.60441465e+00 -1.38644935e+01 9.67095123e+01 -5.5557 -1.2013 -0.0007 -0.0005 -0.0003 6.7056 36.9583 41.0677 58.7930 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 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 36.8694 41.0561 58.7705 78.5709 89.1652 106.9247 113.2213 140.3959 170.4138 186.9887 211.2449 231.0357 256.0384 260.9290 287.5675 311.6125 372.9530 375.3400 403.9155 427.3896 442.1924 472.0012 486.0684 520.2808 552.0428 568.8763 619.2470 654.4693 660.9989 671.3616 686.9960 715.8797 737.8586 749.0225 758.1796 781.6480 798.5171 838.3419 882.2962 891.5901 892.1923 926.1743 946.5132 958.2378 967.6368 990.4751 1001.6635 1043.3229 1056.5821 1082.2627 1108.4978 1111.3012 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