Gaussian 09 GINC-KIMIK2023 CBGUSER 000209969 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.15859999999992 0 1 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,11,12,9,10,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,17.1/rA:36O1NN2NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s2s3s4;s3;s11;s12;s12;s13;s14;s15s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s11;s13;s14;s4;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25791.inp" -scrdir="/scratch/" chk=000209969.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 000209969 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13 14 14 15 15 16 16 17 9 9 10 27 10 11 10 32 33 6 7 8 9 18 19 20 21 22 23 24 25 26 12 28 29 13 14 15 30 16 31 17 34 17 35 36 1.2196 1.4081 1.4457 1.0296 1.3065 1.4725 1.4225 1.0131 1.0258 1.5333 1.5336 1.5337 1.5543 1.097 1.098 1.0954 1.0994 1.0972 1.0943 1.0954 1.0972 1.0979 1.514 1.1169 1.1162 1.4029 1.4026 1.3969 1.0899 1.398 1.0876 1.399 1.0883 1.398 1.0883 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 9 10 10 10 10 32 6 6 6 7 7 8 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 2 2 2 3 3 3 3 12 12 28 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 27 27 11 32 33 33 7 8 9 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 5 5 3 4 4 12 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 34 34 17 35 35 16 36 36 126.1558 119.7464 113.8917 122.0695 114.9747 116.9074 111.1177 109.9927 111.2473 110.0047 110.3961 107.3323 107.7644 111.8108 110.6915 112.9183 106.84 107.6863 106.562 111.3902 111.6593 111.5773 106.2362 107.842 107.8838 112.7414 110.8664 111.6102 107.0176 107.3736 106.9289 120.6974 123.5889 115.7021 113.8518 117.8699 128.0571 108.503 110.8932 111.7573 108.6803 110.3799 106.5864 120.6493 119.581 119.7495 120.0135 119.569 120.4087 119.9665 120.3653 119.6671 120.2196 119.8407 119.9396 120.2425 119.7781 119.9792 119.8066 120.0848 120.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 27 27 9 9 27 27 11 11 10 10 10 32 32 33 33 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 3 3 28 28 29 29 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 10 10 10 10 10 10 11 11 11 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 1 5 1 5 3 4 3 4 2 4 12 28 29 2 3 2 3 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 1 2 1 2 1 2 13 14 13 14 13 14 15 30 15 30 16 31 16 31 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 2.9144 -178.2794 177.3645 -3.8293 163.1488 -21.8168 -11.5819 163.4525 175.4034 0.9801 -169.2277 71.4802 -47.2927 144.6866 -41.0837 11.6805 -174.0898 -65.6432 53.3499 172.7241 171.716 -69.2909 50.0833 52.3799 171.373 -69.2528 174.6059 56.0088 -64.8128 -62.2528 179.1501 58.3285 54.9431 -63.654 175.5244 -57.1811 62.7786 -178.1312 -179.5891 -59.6295 59.4607 63.4825 -176.5579 -57.4677 -129.2519 51.9804 -9.5968 171.6355 109.3077 -69.46 -49.157 132.4851 71.5152 -106.8427 -171.9296 9.7125 -178.1175 2.9553 0.2376 -178.6895 177.9366 -2.4488 -0.4362 179.1783 0.1621 -179.7691 179.0801 -0.8511 0.2365 -179.9522 -179.3807 0.4305 -0.3628 179.8366 179.5683 -0.2323 0.1631 179.9636 -179.6478 0.1527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8469 LenP2D= 27131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.88D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00095 0.00229 0.00289 0.00329 0.00492 0.00861 0.01303 0.01344 0.01466 0.01583 0.02032 0.02087 0.02097 0.02105 0.02109 0.02115 0.02117 0.02147 0.02619 0.03085 0.03760 0.04770 0.05005 0.05212 0.05502 0.05546 0.05615 0.05662 0.05709 0.05838 0.06019 0.06690 0.07491 0.11537 0.13563 0.14701 0.14995 0.15201 0.15599 0.15708 0.15902 0.15978 0.16000 0.16001 0.16002 0.16014 0.16023 0.16051 0.16098 0.16129 0.16271 0.16374 0.16580 0.16647 0.21927 0.21999 0.22235 0.22652 0.23509 0.24061 0.24662 0.25869 0.26940 0.27399 0.28706 0.29560 0.30221 0.31737 0.31934 0.32121 0.33262 0.33834 0.33912 0.33946 0.34006 0.34028 0.34057 0.34249 0.34341 0.34459 0.34995 0.35016 0.35056 0.35115 0.35150 0.36159 0.36451 0.41422 0.41686 0.41850 0.43042 0.43715 0.45182 0.45397 0.45689 0.45793 0.45910 0.48812 0.58037 0.82302 1.19064 RFO step: Lambda=-9.45059187D-09. 1 2 3 0.00157108 0.00000130 0.00000000 0.00000072 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.41590 2.61711 2.70569 1.93217 2.47898 2.78018 2.60924 1.91893 1.94818 2.92756 2.94209 2.94162 2.92951 2.09203 2.08708 2.09219 2.08405 2.08949 2.08886 2.08957 2.08901 2.08408 2.88913 2.11101 2.11161 2.67200 2.67996 2.67290 2.06639 2.66848 2.07593 2.67115 2.07196 2.67460 2.07150 2.07119 2.24351 2.09315 1.94652 2.06399 2.09148 2.05754 2.13416 1.91549 1.91582 1.99077 1.90934 1.86482 1.86545 1.95860 1.90421 1.95918 1.86556 1.90605 1.86556 1.92436 1.94294 1.91636 1.89105 1.89983 1.88833 1.94274 1.91689 1.92434 1.88830 1.89102 1.89958 2.13516 2.09966 2.04837 2.00542 2.01719 2.26058 1.95628 1.93997 1.94180 1.88748 1.88562 1.84824 2.11960 2.08694 2.07665 2.10187 2.05768 2.12364 2.10671 2.09032 2.08616 2.10098 2.08960 2.09261 2.09555 2.09224 2.09539 2.08462 2.10077 2.09780 0.00403 -3.13662 -3.13970 0.00284 -3.14020 0.00256 0.00338 -3.13704 -3.13894 0.00128 -3.12784 1.04079 -1.01437 3.13987 -0.00034 -0.00475 3.13823 -1.01437 1.04979 3.11429 -3.11339 -1.04924 1.01527 1.07719 3.14135 -1.07734 3.11970 1.02034 -1.07031 -1.06053 3.12330 1.03265 0.95288 -1.14648 3.04606 -1.01877 1.07206 -3.11793 -3.12153 -1.03069 1.06250 1.14865 -3.04370 -0.95051 3.14009 -0.00243 -1.02326 2.11741 1.01938 -2.12314 0.01906 -3.12549 2.16361 -0.98095 -2.12650 1.01214 3.13828 -0.00384 -0.00037 3.14070 -3.13831 0.00346 0.00040 -3.14102 0.00014 -3.14137 -3.14090 0.00076 -0.00019 -3.14140 3.14123 0.00002 0.00007 3.14143 3.14158 -0.00024 -0.00004 -3.14140 3.14116 -0.00020 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 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 0.00000 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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 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0.00015 0.00011 0.00026 0.00006 0.00021 -0.00072 -0.00064 -0.00076 -0.00067 -0.00073 -0.00065 0.00011 0.00011 0.00003 0.00003 -0.00011 -0.00012 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00007 -0.00005 -0.00002 0.00004 0.00002 -0.00001 -0.00008 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00008 -0.00006 -0.00005 0.00000 -0.00008 0.00008 0.00006 0.00001 0.00000 -0.00010 0.00010 -0.00008 0.00001 0.00003 0.00002 -0.00007 -0.00003 0.00004 0.00003 0.00006 -0.00003 -0.00001 -0.00005 -0.00001 0.00001 -0.00009 -0.00002 0.00004 -0.00002 0.00008 -0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00001 0.00004 0.00001 -0.00003 -0.00011 0.00005 0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00047 -0.00070 0.00012 -0.00011 0.00040 0.00037 -0.00015 -0.00018 -0.00007 -0.00004 -0.00103 -0.00092 -0.00095 0.00012 0.00008 -0.00033 -0.00036 -0.00035 -0.00041 -0.00033 -0.00027 -0.00033 -0.00025 -0.00018 -0.00024 -0.00016 -0.00072 -0.00077 -0.00077 -0.00073 -0.00078 -0.00079 -0.00081 -0.00087 -0.00087 -0.00067 -0.00067 -0.00064 -0.00069 -0.00069 -0.00066 -0.00071 -0.00071 -0.00068 0.00089 0.00112 0.00103 0.00126 0.00093 0.00116 -0.00162 -0.00140 -0.00166 -0.00144 -0.00165 -0.00143 0.00028 0.00039 0.00006 0.00017 -0.00027 -0.00032 -0.00006 -0.00010 -0.00001 0.00002 -0.00013 -0.00010 0.00002 -0.00002 0.00006 0.00002 -0.00003 -0.00002 -0.00006 -0.00005 0.00003 0.00002 0.00006 0.00005 2.41589 2.61710 2.70570 1.93217 2.47903 2.78024 2.60924 1.91893 1.94820 2.92754 2.94200 2.94172 2.92950 2.09205 2.08708 2.09218 2.08407 2.08950 2.08888 2.08957 2.08901 2.08408 2.88912 2.11104 2.11157 2.67200 2.67997 2.67290 2.06640 2.66848 2.07593 2.67115 2.07197 2.67460 2.07151 2.07119 2.24349 2.09324 1.94646 2.06395 2.09148 2.05746 2.13424 1.91555 1.91583 1.99077 1.90924 1.86492 1.86537 1.95861 1.90424 1.95919 1.86549 1.90603 1.86559 1.92439 1.94300 1.91634 1.89104 1.89978 1.88832 1.94275 1.91680 1.92432 1.88835 1.89100 1.89966 2.13516 2.09962 2.04841 2.00544 2.01716 2.26059 1.95632 1.93998 1.94178 1.88737 1.88567 1.84827 2.11964 2.08690 2.07664 2.10187 2.05768 2.12364 2.10672 2.09032 2.08614 2.10098 2.08960 2.09260 2.09555 2.09223 2.09541 2.08461 2.10075 2.09782 0.00357 -3.13732 -3.13958 0.00273 -3.13980 0.00294 0.00323 -3.13721 -3.13901 0.00124 -3.12886 1.03987 -1.01532 3.13999 -0.00026 -0.00508 3.13786 -1.01472 1.04938 3.11396 -3.11366 -1.04957 1.01501 1.07701 3.14111 -1.07750 3.11898 1.01958 -1.07108 -1.06126 3.12252 1.03186 0.95206 -1.14734 3.04518 -1.01944 1.07140 -3.11857 -3.12221 -1.03138 1.06184 1.14794 -3.04441 -0.95119 3.14097 -0.00131 -1.02222 2.11867 1.02031 -2.12197 0.01744 -3.12689 2.16194 -0.98238 -2.12815 1.01071 3.13856 -0.00345 -0.00032 3.14086 -3.13859 0.00314 0.00034 -3.14112 0.00013 -3.14136 -3.14103 0.00066 -0.00017 -3.14141 3.14128 0.00005 0.00004 3.14141 3.14153 -0.00029 -0.00002 -3.14138 3.14122 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.007223 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.554093e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13 14 14 15 15 16 16 17 9 9 10 27 10 11 10 32 33 6 7 8 9 18 19 20 21 22 23 24 25 26 12 28 29 13 14 15 30 16 31 17 34 17 35 36 1.2784 1.3849 1.4318 1.0225 1.3118 1.4712 1.3807 1.0155 1.0309 1.5492 1.5569 1.5566 1.5502 1.1071 1.1044 1.1071 1.1028 1.1057 1.1054 1.1058 1.1055 1.1028 1.5289 1.1171 1.1174 1.414 1.4182 1.4144 1.0935 1.4121 1.0985 1.4135 1.0964 1.4153 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 9 10 10 10 10 32 6 6 6 7 7 8 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 2 2 2 3 3 3 3 12 12 28 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 27 27 11 32 33 33 7 8 9 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 5 5 3 4 4 12 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 34 34 17 35 35 16 36 36 128.5436 119.9288 111.5275 118.258 119.833 117.8884 122.2784 109.7496 109.7685 114.0627 109.3971 106.8463 106.8822 112.2198 109.1032 112.2525 106.8888 109.2087 106.8886 110.2577 111.3225 109.7996 108.3493 108.8524 108.1934 111.311 109.8299 110.2566 108.1918 108.3473 108.8378 122.3358 120.3014 117.3627 114.9019 115.5762 129.5218 112.0864 111.1523 111.2571 108.1446 108.0379 105.8964 121.4439 119.5726 118.9832 120.4281 117.8963 121.6755 120.7054 119.7666 119.528 120.377 119.7254 119.8976 120.0664 119.8766 120.057 119.4398 120.3651 120.1951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 27 27 9 9 27 27 11 11 10 10 10 32 32 33 33 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 3 3 28 28 29 29 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 9 10 10 10 10 10 10 11 11 11 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 1 5 1 5 3 4 3 4 2 4 12 28 29 2 3 2 3 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 1 2 1 2 1 2 13 14 13 14 13 14 15 30 15 30 16 31 16 31 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 0.231 -179.7149 -179.8915 0.1627 -179.9204 0.1468 0.1936 -179.7391 -179.8479 0.0734 -179.2118 59.6327 -58.1193 179.9015 -0.0194 -0.2719 179.8072 -58.1191 60.1483 178.4355 -178.3842 -60.1168 58.1704 61.7184 179.9859 -61.7269 178.7454 58.4614 -61.3241 -60.764 178.952 59.1665 54.5957 -65.6883 174.5262 -58.3713 61.4247 -178.6445 -178.8503 -59.0543 60.8765 65.8129 -174.3911 -54.4602 179.9137 -0.1393 -58.6283 121.3187 58.4062 -121.6468 1.0921 -179.0774 123.9654 -56.2041 -121.8392 57.9913 179.8102 -0.2199 -0.0212 179.9486 -179.812 0.1981 0.0227 -179.9672 0.0082 -179.9875 -179.9606 0.0438 -0.0109 -179.9887 179.979 0.0012 0.0039 179.9906 179.9995 -0.0138 -0.0025 -179.9892 179.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,11,12,9,10,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,17.1/rA:36O1NN2NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s2s3s4;s3;s11;s12;s12;s13;s14;s15s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s11;s13;s14;s4;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285521 0.000000 4.140030 2.307495 0.000000 2.725189 2.456923 2.453941 0.000000 2.449651 2.509342 4.781283 4.509179 0.000000 3.541528 2.943983 4.852928 5.232602 1.533264 0.000000 2.730652 3.781865 6.049087 5.326817 1.533629 2.512139 0.000000 3.379384 3.061809 5.200965 5.027019 1.533666 2.531281 2.518647 0.000000 1.219636 1.408076 3.631433 2.978498 1.554286 2.529274 2.487587 2.494498 0.000000 2.886638 1.445718 1.306476 1.422535 3.899613 4.303796 5.025634 4.409278 2.544565 0.000000 5.255723 3.706611 1.472501 2.968031 6.207461 6.309778 7.413311 6.596106 4.954242 2.432694 0.000000 6.537358 4.687606 2.423906 4.427689 7.105289 6.976540 8.436171 7.374532 6.047045 3.662592 1.513966 0.000000 6.932647 4.946463 2.910830 5.225501 7.154284 6.723769 8.511340 7.520954 6.294940 4.205541 2.534886 1.402884 0.000000 7.599110 5.781490 3.589833 5.298700 8.206002 8.174475 9.561969 8.295749 7.142477 4.722512 2.521074 1.402577 2.426527 0.000000 8.262908 6.192384 4.246036 6.585404 8.286373 7.736366 9.689175 8.551318 7.552790 5.546915 3.816409 2.424821 1.396866 2.797588 0.000000 8.829932 6.878204 4.737662 6.644876 9.209843 9.024847 10.623904 9.241360 8.272765 5.949087 3.807904 2.424987 2.797029 1.398029 2.419955 0.000000 9.126550 7.058408 5.005163 7.200142 9.249500 8.833535 10.685056 9.360778 8.456604 6.298181 4.316250 2.802752 2.423985 2.424410 1.399023 1.398029 0.000000 3.536877 3.142661 4.827360 5.185935 2.191879 1.097048 2.825059 3.492175 2.732772 4.305927 6.212986 6.924272 6.595368 8.214357 7.650342 9.081508 8.835612 0.000000 4.423035 4.006270 5.910225 6.298934 2.178580 1.098002 2.710288 2.862783 3.488777 5.389455 7.370231 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85931 0.96524 0.84235 1.29615 1.07756 1.05446 0.43576 0.30280 0.27663 1.15918 0.83108 0.82584 0.74284 0.97238 1.06880 1.06666 0.10537 0.34628 0.31780 1.15966 0.83044 0.87099 0.73086 0.89505 1.07134 0.98049 -0.05587 0.32836 0.31039 1.15922 0.83118 0.83311 0.75987 1.01725 1.03557 1.05960 0.20585 0.34445 0.36376 1.17433 0.81396 0.72798 0.48958 0.85996 0.85718 0.87350 0.05618 -0.00171 -0.00096 1.17423 0.81426 0.72542 0.69829 0.92240 0.86998 0.92921 0.21668 0.13425 0.23258 1.17422 0.81426 0.72520 0.69744 0.87764 0.93738 0.90673 0.16768 0.23245 0.17783 1.17423 0.81426 0.72602 0.69263 0.92515 0.92743 0.86794 0.22320 0.22397 0.13261 1.17456 0.81394 0.79093 0.26986 0.86329 0.81904 0.79864 0.06701 0.10178 0.08476 1.17445 0.81448 0.77997 0.21643 0.86947 0.81193 0.83305 -0.01609 0.13179 0.18452 1.17428 0.81418 0.72865 0.71743 0.82144 0.91136 0.92538 0.07370 0.21441 0.21061 1.17439 0.81393 0.76121 0.36167 0.84923 0.92147 0.82009 -0.00471 -0.23699 0.03280 1.17436 0.81402 0.75396 0.53179 0.86723 0.92517 0.83558 0.16585 0.08990 0.21456 1.17436 0.81403 0.75238 0.53885 0.85925 0.93840 0.83223 0.15523 0.22740 0.18136 1.17439 0.81412 0.75553 0.50579 0.85369 0.94235 0.82571 0.07613 0.16054 0.12581 1.17439 0.81412 0.75622 0.50133 0.86100 0.92693 0.83334 0.16207 -0.00024 0.19472 1.17439 0.81415 0.75535 0.51381 0.86519 0.92151 0.83557 0.17168 0.00967 0.18819 0.51284 0.25173 0.51210 0.25966 0.51754 0.27763 0.51020 0.25061 0.51270 0.26229 0.51498 0.27455 0.51545 0.27101 0.51264 0.26180 0.51250 0.25346 0.48477 0.18544 0.50911 0.27794 0.51008 0.26540 0.51644 0.22987 0.52098 0.24330 0.50232 0.18665 0.47785 0.17021 0.52037 0.25349 0.52033 0.25325 0.52033 0.25043 -1.1234 0.6990 -0.0744 1.3253 -98.0229 -96.4925 -101.9488 -7.7973 -4.5305 2.0035 0.7985 2.3289 -3.1274 -7.7973 -4.5305 2.0035 36.8635 49.0306 -2.6281 37.8191 39.5033 53.8314 43.1268 8.4702 -2.6585 9.6698 -7392.9623 -934.3540 -970.4715 29.2491 -714.7854 115.8474 -98.1044 -832.6194 -107.5735 -1334.9459 -1398.7456 -283.0226 -70.7226 -246.9103 10.1646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,11,12,9,10,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,17.1/rA:36O1NN2NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s2s3s4;s3;s11;s12;s12;s13;s14;s15s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s11;s13;s14;s4;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333761 0.000000 4.244281 2.313573 0.000000 2.684133 2.379794 2.435705 0.000000 2.457139 2.508935 4.792618 4.435835 0.000000 3.785979 2.824472 4.735905 5.149956 1.549196 0.000000 2.954652 3.549264 5.763517 5.164366 1.556888 2.540460 0.000000 2.953424 3.552112 5.768461 5.172920 1.556641 2.540552 2.541021 0.000000 1.278441 1.384914 3.643179 2.895379 1.550230 2.600321 2.495200 2.495581 0.000000 2.961158 1.431787 1.311820 1.380750 3.894972 4.224064 4.812143 4.817839 2.537545 0.000000 5.283084 3.681059 1.471208 2.896233 6.188979 6.206239 7.098395 7.106084 4.918509 2.390141 0.000000 6.663570 4.792986 2.488642 4.407444 7.234157 6.965169 8.185846 8.186225 6.131716 3.705305 1.528861 0.000000 7.024572 4.872949 2.824122 5.154962 7.105598 6.539640 8.104262 8.089475 6.257770 4.134544 2.567510 1.413960 0.000000 7.830379 6.117431 3.805462 5.375206 8.593052 8.377122 9.511222 9.518627 7.418252 4.918495 2.547304 1.418175 2.440041 0.000000 8.421180 6.228473 4.237871 6.557348 8.360636 7.647726 9.354801 9.336013 7.610282 5.547424 3.865593 2.454733 1.414440 2.817574 0.000000 9.104073 7.244428 4.947314 6.731483 9.657430 9.269444 10.597594 10.598994 8.590350 6.154356 3.852904 2.459755 2.824457 1.412098 2.442915 0.000000 9.369904 7.296715 5.125843 7.243178 9.559241 8.951944 10.532192 10.521857 8.679147 6.422184 4.374046 2.845347 2.453718 2.449452 1.413513 1.415340 0.000000 4.116193 2.806239 4.424725 5.112827 2.218715 1.107053 2.798363 3.524104 2.904981 4.079285 5.868915 6.527604 6.042937 7.930398 7.109192 8.771658 8.415375 0.000000 4.614480 3.919742 5.821307 6.217695 2.177082 1.104433 2.766146 2.766096 3.537340 5.326671 7.292499 7.994284 7.477618 9.410900 8.506871 10.249278 9.849053 1.776441 0.000000 4.116083 2.808671 4.428782 5.118995 2.219188 1.107137 3.524442 2.799528 2.905579 4.083841 5.875022 6.527242 6.027963 7.936030 7.090660 8.772076 8.405279 1.804945 1.776506 0.000000 2.625492 3.929263 6.130021 5.078164 2.197528 3.503615 1.102832 2.788000 2.682480 5.025263 7.359771 8.581074 8.666285 9.845656 9.977085 11.017226 11.081192 3.811203 3.781632 4.380532 0.000000 3.334650 3.533111 5.516925 5.111683 2.213234 2.788949 1.105710 3.517276 2.793461 4.681931 6.809400 7.828605 7.728513 9.130379 8.943386 10.179971 10.100954 2.590300 3.116799 3.825179 1.790698 0.000000 3.961125 4.480650 6.695282 6.234103 2.193546 2.788970 1.105379 2.768807 3.467322 5.812740 8.075400 9.089757 8.892931 10.444681 10.084790 11.477257 11.319163 3.145154 2.556313 3.804562 1.796086 1.791000 0.000000 3.334092 3.538641 5.526421 5.127833 2.212901 2.788219 3.517261 1.105753 2.794879 4.692884 6.823970 7.829782 7.701885 9.144279 8.909449 10.182911 10.082511 3.824540 3.115424 2.590624 3.811961 4.387424 3.785724 0.000000 3.959788 4.483596 6.700435 6.241353 2.193778 2.790446 2.768311 1.105458 3.467791 5.818046 8.082965 9.091167 8.880803 10.452426 10.068845 11.479719 11.310932 3.805355 2.557762 3.148055 3.124592 3.785933 2.535584 1.791081 0.000000 2.623027 3.930729 6.133373 5.085534 2.197306 3.503642 2.788858 1.102846 2.681880 5.029420 7.365816 8.579996 8.650931 9.851409 9.957916 11.017116 11.069842 4.380002 3.782041 3.811835 2.581278 3.812157 3.127067 1.790721 1.795998 0.000000 3.242965 1.022458 2.371389 3.255714 2.653327 2.364540 3.766061 3.768521 2.091978 2.042013 3.841779 4.668659 4.452598 6.064934 5.718453 7.048157 6.906114 2.189075 3.453441 2.191544 4.388463 3.669804 4.543715 3.674268 4.546841 4.389636 0.000000 5.381729 4.062289 2.144403 2.888040 6.520413 6.673293 7.220488 7.538972 5.177324 2.725864 1.117100 2.156167 3.293607 2.798349 4.489976 4.140437 4.834995 6.246590 7.762279 6.507973 7.388259 6.825401 8.246486 7.396953 8.526815 7.703152 4.356871 0.000000 5.367021 4.059485 2.145951 2.868700 6.520029 6.680256 7.526119 7.230603 5.170619 2.717644 1.117414 2.154996 3.280462 2.808988 4.478323 4.145466 4.830772 6.507642 7.770954 6.264716 7.687270 7.375609 8.517286 6.847086 8.258570 7.391968 4.361723 1.783346 0.000000 6.350603 4.088822 2.394144 4.829232 6.165099 5.498217 7.188173 7.164773 5.458578 3.623608 2.744016 2.154484 1.093489 3.420129 2.195610 3.917658 3.454175 5.006061 6.409652 4.981232 7.820976 6.840817 7.922455 6.798322 7.902661 7.797930 3.525087 3.536468 3.517702 0.000000 7.872778 6.424383 4.180725 5.269469 8.932685 8.896039 9.800061 9.817122 7.635977 5.098484 2.743997 2.182866 3.437115 1.098534 3.916092 2.174821 3.441671 8.491376 9.964790 8.504801 10.017748 9.439271 10.789339 9.470611 10.805649 10.033131 6.538722 2.712930 2.735892 4.325530 0.000000 3.617292 3.315021 2.723870 1.015452 5.450907 6.122494 6.147416 6.157313 3.910706 2.081493 2.629341 4.144240 5.130296 4.884841 6.479023 6.285695 6.976291 6.033318 7.201684 6.040457 6.018232 6.043463 7.226942 6.062117 7.235512 6.026980 4.102298 2.431982 2.406156 5.019985 4.600301 0.000000 1.871016 2.510068 3.313058 1.030933 4.011388 5.001466 4.609651 4.616625 2.483243 2.073871 3.921391 5.423623 6.103315 6.405856 7.514475 7.761688 8.250443 5.095416 6.000250 5.100136 4.348598 4.687126 5.679544 4.700363 5.685062 4.354715 3.514528 3.877470 3.857360 5.684218 6.277428 1.792228 0.000000 8.880374 6.599632 4.854375 7.261103 8.518806 7.625614 9.516184 9.487618 7.953163 6.129821 4.743105 3.444741 2.177330 3.914001 1.096437 3.437819 2.178353 7.067665 8.382492 7.039278 10.234481 9.103254 10.149557 9.051431 10.124421 10.206346 5.945017 5.405752 5.390136 2.532393 5.012524 7.298679 8.166863 0.000000 10.006151 8.239353 5.928222 7.537637 10.682480 10.341225 11.603649 11.609554 9.564291 7.084530 4.723284 3.450079 3.920634 2.176652 3.438374 1.096193 2.181509 9.844065 11.330940 9.848250 11.981721 11.176456 12.506038 11.187531 12.512635 11.986011 8.094963 4.882529 4.892045 5.013768 2.499565 6.989696 8.566683 4.346693 0.000000 10.432063 8.319845 6.190995 8.337233 10.523135 9.830307 11.496129 11.482925 9.704576 7.494144 5.470057 3.941374 3.448022 3.443380 2.183028 2.182854 1.096027 9.273660 10.680245 9.261082 12.084916 11.047148 12.246043 11.023495 12.235117 12.070811 7.873240 5.908582 5.903986 4.365512 4.346683 8.069714 9.342309 2.514090 2.515623 0.000000 1.1764191 0.1622772 0.1474613 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= 200 200 200 200 200 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8400 LenP2D= 26899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.05D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.869453781997 -744.877004162848 -0.007550380851 -745.166522907504 -0.289518744656 -745.128759289706 0.037763617798 -745.261318742433 -0.132559452727 -745.283780198548 -0.022461456115 -745.284493076483 -0.000712877934 -745.284768008686 -0.000274932204 -745.284784860423 -0.000016851737 -745.284715267577 0.000069592846 -745.284714745146 0.000000522431 -745.284715658162 -0.000000913016 -745.284715714564 -0.000000056402 -745.284715741404 -0.000000026840 -745.284715746510 -0.000000005106 -745.284715746579 -0.000000000069 -745.284715746588 -0.000000000009 -745.284715746587 0.000000000001 -745.284715747 18 7.420613752530e+02 -4.020961792749e+03 1.390816276269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.41998381e-01 2.75017583e-01 -2.92521585e-02 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018513976 -0.046123567 -0.053199775 -0.003171110 -0.005667437 -0.001583483 -0.003172255 0.002859035 -0.004076744 -0.003565973 0.016927767 0.001787963 0.003898854 -0.004377694 -0.007060009 0.000223433 0.007450320 0.000065722 -0.004024707 -0.004572625 -0.004614805 -0.003835541 -0.002503192 0.007446277 0.021438579 0.039545834 0.049924366 -0.003270325 -0.004387340 0.003595710 -0.006692602 -0.002051103 -0.001676151 -0.003259781 -0.010559354 -0.006221183 -0.005022686 0.004008831 -0.004246854 -0.000180957 -0.002453855 -0.000797192 -0.000008587 0.009391366 -0.000773159 0.007406872 -0.005268940 0.006593237 0.007281737 0.003625970 0.005882375 0.001995176 0.000590521 -0.004965677 -0.004718342 0.001738537 0.002115319 0.005309428 0.000905210 0.004780465 0.000016417 -0.002810775 0.000606974 0.002153706 0.002234681 -0.003970983 -0.003854094 0.004942581 0.004788397 0.005973344 0.000463981 0.003553002 -0.004289697 0.004391220 0.000973391 -0.001120880 -0.004775602 -0.001302227 0.002874349 -0.004777519 -0.005888357 -0.001315747 -0.000628547 0.000235185 0.000280727 0.001742566 -0.000717093 -0.003099041 0.000867012 -0.001831177 -0.001297760 -0.006092810 -0.000777822 0.012754034 -0.004180567 0.000149628 -0.005442768 0.004359708 0.004401574 0.000662894 0.005431186 0.000014340 0.003420404 -0.002766344 0.003319372 0.004166876 0.002520943 0.003469396 0.053199775 0.010496215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.302718544629 -745.302739956118 -0.000021411489 -745.302740019678 -0.000000063560 -745.302740028530 -0.000000008851 -745.302740032358 -0.000000003828 -745.302740032593 -0.000000000235 -745.302740032606 -0.000000000013 -745.302740032610 -0.000000000004 -745.302740033 8 7.415163647401e+02 -4.004074695872e+03 1.382619390209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 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 -18.749197 -14.047212 -14.011629 -13.971696 -10.015106 -10.008791 -9.937127 -9.928827 -9.904454 -9.903116 -9.897055 -9.895290 -9.894827 -9.894494 -9.890987 -9.890899 -9.886645 -0.964986 -0.901827 -0.831755 -0.799259 -0.762985 -0.750090 -0.688396 -0.661593 -0.635959 -0.629732 -0.623655 -0.586988 -0.550965 -0.537225 -0.526050 -0.507303 -0.488783 -0.457910 -0.448224 -0.435888 -0.421854 -0.416420 -0.401705 -0.395509 -0.393484 -0.379341 -0.373777 -0.370840 -0.359221 -0.357386 -0.352091 -0.350191 -0.329013 -0.321369 -0.318718 -0.304934 -0.299579 -0.292901 -0.292215 -0.287738 -0.243879 -0.220032 -0.214877 -0.209014 -0.208814 -0.190838 -0.052310 -0.028262 -0.022320 0.025230 0.051828 0.064830 0.091072 0.102747 0.104230 0.105335 0.110810 0.111813 0.118714 0.124862 0.128239 0.133590 0.140900 0.151832 0.153775 0.156712 0.161505 0.161803 0.168204 0.174280 0.183306 0.188778 0.207265 0.207651 0.212669 0.215904 0.226371 0.230447 0.231312 0.247645 0.253898 0.255480 0.270166 0.275645 0.282343 0.284037 0.288983 0.289136 0.295557 0.308767 0.319653 0.329183 0.330499 0.342180 0.344872 0.349388 0.357765 0.371314 0.376190 0.379328 0.388202 0.389728 0.400341 0.406339 0.413247 0.414286 0.417280 0.428526 0.430923 0.438649 0.450104 0.459755 0.463553 0.471691 0.474224 0.484455 0.492599 0.499207 0.510300 0.535139 0.560269 0.563956 0.610244 0.622700 0.632148 0.640723 0.645263 0.660015 0.668373 0.690380 0.691804 0.735475 0.765285 0.778207 0.788754 0.818202 0.839398 0.863836 0.870552 0.881704 0.915945 0.928716 0.942378 0.946094 0.960789 0.970391 0.996899 1.015211 1.025133 1.038170 1.060125 1.069363 1.076468 1.077655 1.090747 1.120081 1.126913 1.130613 1.145902 1.152991 1.167643 1.185244 1.222906 1.245649 1.256745 1.275811 1.308886 1.325826 1.343550 1.409783 1.454083 1.499939 1.528333 1.710816 22.344212 22.414384 22.427093 22.545749 22.567724 22.571058 22.621387 22.623686 22.638604 22.667681 22.677600 22.693748 22.789252 31.449648 31.487746 31.582566 41.559977 29.117298 22.043830 22.045952 22.046373 15.957391 15.959283 15.959771 15.957694 15.955187 15.956115 15.956020 15.955026 15.955996 15.956254 15.956525 15.956626 15.954498 2.351844 2.090495 2.039348 1.955054 1.540265 1.418596 1.606690 1.605593 1.517813 1.530644 1.337659 1.635484 1.600129 1.414617 1.498094 1.528058 1.459469 1.528501 1.035196 1.365324 1.514752 1.098538 0.984976 1.227049 1.242744 1.135861 1.844718 1.574245 1.211968 1.313418 1.156215 1.111819 1.065855 1.458487 1.310792 1.021779 1.303723 1.446446 1.446906 1.381812 1.907102 2.342737 1.145905 1.234842 1.846151 1.680632 2.060608 1.391617 1.407697 2.115110 1.333741 1.279280 1.069372 1.522585 1.596981 1.248716 1.335744 1.406984 1.127352 1.208355 1.277567 1.434989 1.146694 1.042434 1.161570 1.316883 1.371121 0.783699 1.398599 1.504862 1.327031 1.296582 1.256837 1.250376 1.799897 1.443831 1.285414 1.614879 1.480429 1.242944 1.025611 1.647052 1.486693 1.969860 1.151495 1.241306 1.360803 1.608846 1.572387 1.240240 1.315800 1.238642 2.042034 2.010331 1.366342 1.997713 1.888898 1.851626 1.882064 0.968439 1.402797 1.462189 1.764983 2.579681 1.911904 1.523208 1.965924 1.590621 2.236367 2.537170 2.494135 2.233653 1.999863 2.230976 1.577528 2.509238 1.598046 2.461650 3.011295 1.863614 2.050184 2.890408 2.209329 1.895719 2.789446 2.092647 3.058317 2.366815 2.066620 2.246333 2.526285 2.742672 2.520583 2.405305 2.584701 2.539759 2.643275 2.870995 2.860139 2.798940 2.911478 2.955429 2.975180 3.188264 2.970363 2.913518 2.991458 2.925888 2.849910 2.686031 3.045046 2.617937 2.812589 2.596056 2.806627 2.793605 2.675761 2.596023 2.730383 2.589740 2.689536 2.661952 2.785760 3.197789 2.569814 2.701065 3.312007 2.920481 3.007648 2.935497 3.294181 3.012618 3.996265 5.218547 57.407129 57.399722 57.403107 57.410314 57.406306 57.401628 57.400361 57.398120 57.398410 57.382527 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13248 0.85924 0.96619 0.87170 1.28155 1.05740 1.04965 0.44911 0.25234 0.38287 1.15916 0.83109 0.82977 0.72642 0.97703 1.01448 1.13269 0.07028 0.25062 0.43479 1.15964 0.83045 0.86877 0.73420 0.88973 1.08274 0.97837 -0.04026 0.33122 0.32106 1.15907 0.83136 0.81963 0.73971 1.02765 0.97015 1.15800 0.25095 0.21011 0.50071 1.17439 0.81398 0.72641 0.50981 0.85519 0.84395 0.86752 0.03677 0.00138 0.01713 1.17425 0.81425 0.72190 0.72220 0.91717 0.88005 0.91206 0.23955 0.16992 0.20034 1.17427 0.81428 0.72530 0.70356 0.90581 0.93458 0.86030 0.21282 0.23187 0.13298 1.17427 0.81428 0.72527 0.70356 0.87902 0.92785 0.89391 0.17828 0.21282 0.18665 1.17460 0.81398 0.78979 0.28988 0.85829 0.87247 0.72976 0.07798 0.04757 0.15615 1.17440 0.81446 0.78259 0.16674 0.87634 0.83350 0.82732 -0.03626 0.10671 0.17365 1.17428 0.81420 0.72695 0.70235 0.83516 0.88617 0.93333 0.07739 0.18673 0.20369 1.17442 0.81393 0.75752 0.40877 0.89804 0.89645 0.77888 -0.14838 -0.14211 0.16055 1.17439 0.81401 0.75192 0.56611 0.94807 0.89284 0.77073 0.16064 0.12448 0.20560 1.17438 0.81409 0.74932 0.54760 0.91117 0.91082 0.79449 0.02373 0.21269 0.24445 1.17442 0.81412 0.75441 0.52212 0.90888 0.91400 0.77859 -0.04274 0.16900 0.23537 1.17442 0.81415 0.75487 0.51721 0.92654 0.89756 0.77861 0.13444 0.02888 0.20774 1.17442 0.81417 0.75481 0.52653 0.92261 0.89614 0.78441 0.09547 0.04620 0.22932 0.51013 0.27135 0.50914 0.25681 0.51008 0.27138 0.50803 0.23878 0.51071 0.27467 0.51040 0.27724 0.51070 0.27474 0.51038 0.27734 0.50801 0.23867 0.48684 0.14845 0.50901 0.27352 0.50893 0.27567 0.51133 0.21055 0.51684 0.26259 0.49448 0.17268 0.46279 0.15439 0.51670 0.26337 0.51678 0.26206 0.51639 0.25969 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.302534 -0.426327 -0.155925 -0.667349 0.153471 -0.751680 -0.695755 -0.695916 0.189544 0.280556 -0.540255 0.401934 -0.408808 -0.382728 -0.228163 -0.234406 -0.244076 0.218525 0.234047 0.218536 0.253195 0.214619 0.212360 0.214564 0.212288 0.253322 0.364712 0.217472 0.215396 0.278120 0.220574 0.332838 0.382819 0.219938 0.221166 0.223928 0.00000 -4.71832834e-01 1.66656693e-01 -4.02520957e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1993 0.4236 -0.1023 1.2760 -98.3695 -93.4341 -106.8490 -13.2331 -3.0277 2.6875 1.1814 6.1168 -7.2981 -13.2331 -3.0277 2.6875 74.1593 34.3852 -15.5995 43.2482 54.1302 18.5286 13.8146 23.0282 -3.8133 20.0530 -7713.0423 -948.6070 -667.9348 -125.5901 -629.4940 44.6441 -74.2734 -747.8754 -116.3828 -1506.1919 -1530.6915 -273.0640 -20.3172 -226.4184 35.1130 0 -745.30274 3.889E-9 6.764E-6 0.8783241,4.5476697,-5.4259938,-9.8385148,-2.2510485,1.9980961 C01 [X(C13H19N3O1)] -0.4718328 0.1666567 -0.0402521 @ 0.000001658 0.000006545 0.000004866 -0.000005744 -0.000007741 -0.000024207 0.000004604 -0.000000854 0.000002545 -0.000000534 0.000002388 -0.000016526 0.000004130 0.000008282 0.000008459 -0.000001721 -0.000009275 0.000006452 0.000008263 -0.000010490 -0.000002160 -0.000019688 -0.000002686 0.000002780 0.000002667 -0.000011548 -0.000002857 -0.000011282 0.000017045 0.000021210 0.000002904 -0.000008326 0.000008930 -0.000007570 0.000002488 -0.000000261 0.000007793 -0.000002381 -0.000007061 0.000004138 0.000002496 0.000003773 0.000001690 0.000001228 -0.000004856 0.000000083 -0.000001244 -0.000001068 -0.000001990 0.000001095 -0.000001518 0.000001735 0.000009475 -0.000009113 0.000000275 0.000004597 -0.000011883 0.000004637 -0.000002107 -0.000008569 -0.000005301 -0.000007601 -0.000000635 0.000002147 0.000000766 -0.000002021 -0.000005160 -0.000004533 -0.000002101 0.000002603 0.000001735 0.000002091 0.000004457 0.000007483 -0.000000578 0.000005060 0.000000906 0.000001682 0.000005282 -0.000000662 0.000006587 0.000002041 0.000004071 0.000001227 0.000004944 0.000002694 0.000004584 -0.000003275 0.000002844 -0.000001375 -0.000000934 -0.000003724 0.000004157 0.000000896 -0.000008816 0.000008135 -0.000010358 -0.000000972 0.000018567 0.000000738 0.000003442 -0.000005386 0.000000223 -0.000000859 0.000000642 0.000000588 0.000004238 -0.000004514 214.15859999999992 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,11,12,9,10,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,17.1/rA:36O1NN2NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s2s3s4;s3;s11;s12;s12;s13;s14;s15s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s11;s13;s14;s4;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000209969 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,11,12,9,10,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,17.1/rA:36O1NN2NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s2s3s4;s3;s11;s12;s12;s13;s14;s15s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s11;s13;s14;s4;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26995.inp" -scrdir="/scratch/" chk=000209969-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 000209969 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000187 0.000050 0.088983 0.024066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.257115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.6361790949 208 484 208 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,11,12,9,10,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,17.1/rA:36O1NN2NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s2s3s4;s3;s11;s12;s12;s13;s14;s15s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s11;s13;s14;s4;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333762 0.000000 4.244282 2.313573 0.000000 2.684134 2.379794 2.435706 0.000000 2.457139 2.508936 4.792618 4.435836 0.000000 3.785979 2.824472 4.735905 5.149955 1.549196 0.000000 2.954651 3.549264 5.763517 5.164365 1.556887 2.540459 0.000000 2.953424 3.552113 5.768462 5.172920 1.556641 2.540552 2.541021 0.000000 1.278441 1.384914 3.643178 2.895379 1.550231 2.600321 2.495200 2.495581 0.000000 2.961158 1.431787 1.311821 1.380750 3.894973 4.224064 4.812143 4.817840 2.537545 0.000000 5.283084 3.681059 1.471207 2.896234 6.188979 6.206239 7.098395 7.106084 4.918508 2.390141 0.000000 6.663571 4.792985 2.488642 4.407444 7.234158 6.965170 8.185846 8.186226 6.131715 3.705305 1.528860 0.000000 7.024573 4.872949 2.824122 5.154962 7.105598 6.539640 8.104262 8.089476 6.257770 4.134544 2.567510 1.413960 0.000000 7.830379 6.117431 3.805461 5.375206 8.593053 8.377122 9.511222 9.518627 7.418251 4.918495 2.547304 1.418175 2.440041 0.000000 8.421180 6.228473 4.237871 6.557348 8.360636 7.647725 9.354800 9.336013 7.610281 5.547424 3.865593 2.454734 1.414441 2.817574 0.000000 9.104073 7.244428 4.947314 6.731483 9.657430 9.269444 10.597594 10.598995 8.590349 6.154356 3.852904 2.459755 2.824457 1.412098 2.442916 0.000000 9.369904 7.296715 5.125843 7.243179 9.559242 8.951944 10.532192 10.521858 8.679147 6.422184 4.374046 2.845348 2.453719 2.449453 1.413514 1.415341 0.000000 4.116193 2.806238 4.424725 5.112827 2.218715 1.107053 2.798363 3.524105 2.904981 4.079285 5.868914 6.527604 6.042937 7.930397 7.109191 8.771658 8.415375 0.000000 4.614480 3.919742 5.821307 6.217695 2.177082 1.104433 2.766146 2.766096 3.537340 5.326671 7.292499 7.994284 7.477618 9.410900 8.506871 10.249278 9.849054 1.776442 0.000000 4.116083 2.808671 4.428782 5.118995 2.219189 1.107138 3.524442 2.799529 2.905579 4.083841 5.875021 6.527242 6.027963 7.936030 7.090659 8.772075 8.405279 1.804945 1.776507 0.000000 2.625491 3.929263 6.130022 5.078164 2.197528 3.503615 1.102833 2.787999 2.682480 5.025263 7.359771 8.581074 8.666285 9.845656 9.977085 11.017226 11.081193 3.811204 3.781631 4.380533 0.000000 3.334650 3.533112 5.516926 5.111683 2.213234 2.788950 1.105710 3.517276 2.793462 4.681932 6.809400 7.828605 7.728513 9.130379 8.943387 10.179972 10.100954 2.590300 3.116799 3.825180 1.790699 0.000000 3.961125 4.480650 6.695282 6.234103 2.193545 2.788969 1.105380 2.768807 3.467322 5.812739 8.075400 9.089757 8.892931 10.444681 10.084790 11.477257 11.319163 3.145155 2.556313 3.804562 1.796087 1.791000 0.000000 3.334092 3.538641 5.526421 5.127833 2.212902 2.788218 3.517261 1.105753 2.794879 4.692884 6.823970 7.829782 7.701885 9.144278 8.909448 10.182911 10.082511 3.824540 3.115423 2.590624 3.811961 4.387425 3.785724 0.000000 3.959787 4.483596 6.700435 6.241352 2.193777 2.790446 2.768311 1.105457 3.467791 5.818046 8.082964 9.091166 8.880802 10.452426 10.068845 11.479719 11.310932 3.805355 2.557761 3.148055 3.124591 3.785933 2.535584 1.791080 0.000000 2.623026 3.930729 6.133373 5.085534 2.197306 3.503642 2.788857 1.102846 2.681880 5.029420 7.365816 8.579995 8.650931 9.851409 9.957916 11.017116 11.069842 4.380002 3.782040 3.811835 2.581277 3.812157 3.127067 1.790722 1.795998 0.000000 3.242965 1.022458 2.371389 3.255713 2.653328 2.364541 3.766060 3.768522 2.091978 2.042013 3.841779 4.668659 4.452598 6.064934 5.718452 7.048157 6.906113 2.189075 3.453442 2.191545 4.388463 3.669804 4.543716 3.674268 4.546841 4.389636 0.000000 5.381730 4.062289 2.144404 2.888041 6.520414 6.673294 7.220488 7.538973 5.177324 2.725865 1.117101 2.156167 3.293607 2.798348 4.489976 4.140436 4.834995 6.246591 7.762280 6.507974 7.388259 6.825402 8.246486 7.396954 8.526815 7.703152 4.356871 0.000000 5.367021 4.059484 2.145950 2.868700 6.520029 6.680255 7.526118 7.230603 5.170618 2.717644 1.117414 2.154995 3.280461 2.808988 4.478322 4.145466 4.830773 6.507641 7.770953 6.264716 7.687269 7.375609 8.517286 6.847086 8.258569 7.391967 4.361722 1.783346 0.000000 6.350603 4.088821 2.394144 4.829232 6.165099 5.498217 7.188173 7.164773 5.458577 3.623608 2.744016 2.154485 1.093489 3.420129 2.195610 3.917658 3.454175 5.006060 6.409651 4.981231 7.820976 6.840817 7.922455 6.798322 7.902660 7.797929 3.525087 3.536468 3.517702 0.000000 7.872778 6.424382 4.180725 5.269470 8.932685 8.896039 9.800060 9.817123 7.635977 5.098484 2.743997 2.182866 3.437115 1.098533 3.916092 2.174820 3.441671 8.491376 9.964790 8.504801 10.017748 9.439272 10.789339 9.470611 10.805648 10.033131 6.538722 2.712929 2.735893 4.325531 0.000000 3.617293 3.315021 2.723871 1.015452 5.450907 6.122494 6.147416 6.157313 3.910706 2.081494 2.629341 4.144239 5.130296 4.884841 6.479024 6.285694 6.976291 6.033319 7.201684 6.040457 6.018232 6.043464 7.226942 6.062118 7.235512 6.026980 4.102298 2.431983 2.406156 5.019986 4.600301 0.000000 1.871016 2.510068 3.313058 1.030932 4.011388 5.001465 4.609651 4.616626 2.483243 2.073871 3.921390 5.423622 6.103315 6.405856 7.514474 7.761687 8.250443 5.095415 6.000250 5.100136 4.348597 4.687126 5.679543 4.700363 5.685061 4.354715 3.514528 3.877470 3.857360 5.684218 6.277428 1.792229 0.000000 8.880375 6.599631 4.854375 7.261104 8.518807 7.625614 9.516183 9.487618 7.953163 6.129821 4.743105 3.444742 2.177330 3.914002 1.096437 3.437819 2.178353 7.067665 8.382492 7.039278 10.234481 9.103254 10.149556 9.051431 10.124421 10.206346 5.945017 5.405752 5.390135 2.532393 5.012524 7.298679 8.166862 0.000000 10.006152 8.239353 5.928222 7.537638 10.682481 10.341225 11.603649 11.609555 9.564291 7.084531 4.723285 3.450080 3.920634 2.176652 3.438375 1.096193 2.181510 9.844065 11.330940 9.848250 11.981721 11.176457 12.506038 11.187531 12.512635 11.986011 8.094963 4.882529 4.892046 5.013768 2.499565 6.989696 8.566683 4.346694 0.000000 10.432063 8.319844 6.190994 8.337233 10.523135 9.830307 11.496129 11.482926 9.704575 7.494144 5.470057 3.941374 3.448022 3.443380 2.183028 2.182854 1.096026 9.273660 10.680245 9.261081 12.084916 11.047148 12.246043 11.023494 12.235116 12.070810 7.873239 5.908582 5.903986 4.365512 4.346683 8.069713 9.342308 2.514090 2.515622 0.000000 C13H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,11,12,9,10,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,17.1/rA:36O1NN2NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s2s3s4;s3;s11;s12;s12;s13;s14;s15s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s11;s13;s14;s4;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1764191 0.1622772 0.1474613 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= 9870 NPrTT= 49869 LenC2= 8400 LenP2D= 26899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.05D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.902269830509 -744.869329146568 0.032940683942 -745.166487631274 -0.297158484706 -745.171980971958 -0.005493340685 -745.258349607233 -0.086368635275 -745.301320545864 -0.042970938632 -745.302104469827 -0.000783923963 -745.302505726209 -0.000401256382 -745.302526108158 -0.000020381949 -745.302766404227 -0.000240296069 -745.302765858900 0.000000545327 -745.302766803728 -0.000000944829 -745.302766842481 -0.000000038753 -745.302766889150 -0.000000046668 -745.302766896058 -0.000000006909 -745.302766896119 -0.000000000060 -745.302766896145 -0.000000000026 -745.302766896151 -0.000000000007 -745.302766896 18 7.415161918104e+02 -4.004074259402e+03 1.382619121600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812890. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 3.82D+02 9.95D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.13D+02 2.02D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 3.23D-01 7.18D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 6.30D-05 8.43D-04. 64 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.40D-08 1.54D-05. 6 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.19D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 5.44D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 504 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.482 -6.811 166.484 -0.483 -0.454 95.802 384.522 -36.337 330.950 -1.645 -0.877 147.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2048.300S 2017-11-11T14:49:31.000+01:00 -18.74920 -14.04722 -14.01163 -13.97171 -10.01511 -10.00880 -9.93713 -9.92883 -9.90445 -9.90311 -9.89705 -9.89529 -9.89483 -9.89450 -9.89099 -9.89091 -9.88664 -0.96499 -0.90183 -0.83176 -0.79926 -0.76299 -0.75009 -0.68840 -0.66159 -0.63596 -0.62973 -0.62366 -0.58699 -0.55097 -0.53723 -0.52605 -0.50731 -0.48878 -0.45791 -0.44822 -0.43589 -0.42186 -0.41642 -0.40171 -0.39551 -0.39348 -0.37934 -0.37378 -0.37084 -0.35922 -0.35739 -0.35209 -0.35020 -0.32901 -0.32137 -0.31872 -0.30493 -0.29958 -0.29290 -0.29221 -0.28774 -0.24388 -0.22003 -0.21488 -0.20901 -0.20882 -0.19084 -0.05231 -0.02826 -0.02232 0.02522 0.05183 0.06483 0.09107 0.10275 0.10423 0.10534 0.11081 0.11182 0.11872 0.12486 0.12823 0.13359 0.14090 0.15183 0.15377 0.15672 0.16150 0.16180 0.16820 0.17428 0.18331 0.18878 0.20724 0.20765 0.21267 0.21590 0.22637 0.23045 0.23131 0.24764 0.25386 0.25548 0.27017 0.27564 0.28236 0.28403 0.28899 0.28914 0.29557 0.30877 0.31965 0.32919 0.33049 0.34216 0.34484 0.34941 0.35775 0.37131 0.37620 0.37933 0.38820 0.38974 0.40034 0.40633 0.41322 0.41428 0.41725 0.42856 0.43091 0.43865 0.45010 0.45977 0.46354 0.47168 0.47426 0.48445 0.49259 0.49920 0.51030 0.53517 0.56027 0.56393 0.61023 0.62268 0.63213 0.64065 0.64525 0.65996 0.66827 0.69037 0.69177 0.73546 0.76533 0.77823 0.78877 0.81819 0.83942 0.86384 0.87054 0.88172 0.91595 0.92871 0.94237 0.94607 0.96078 0.97039 0.99688 1.01519 1.02516 1.03814 1.06013 1.06936 1.07645 1.07766 1.09075 1.12008 1.12693 1.13061 1.14588 1.15299 1.16765 1.18525 1.22291 1.24565 1.25675 1.27581 1.30889 1.32583 1.34355 1.40975 1.45406 1.49991 1.52825 1.71081 22.34421 22.41438 22.42709 22.54575 22.56772 22.57106 22.62138 22.62369 22.63861 22.66768 22.67760 22.69375 22.78925 31.44964 31.48774 31.58255 41.55998 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.302512 -0.426491 -0.155898 -0.667362 0.154058 -0.751828 -0.695950 -0.696090 0.189392 0.280453 -0.540092 0.401845 -0.408814 -0.382725 -0.228192 -0.234360 -0.244081 0.218523 0.234076 0.218548 0.253246 0.214658 0.212370 0.214607 0.212300 0.253364 0.364735 0.217456 0.215372 0.278112 0.220596 0.332822 0.382808 0.219959 0.221162 0.223932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C C C C C C C C -0.302512 -0.061756 -0.155898 0.048268 0.154058 -0.080680 -0.015676 -0.015819 0.189392 0.280453 -0.107264 0.401845 -0.130702 -0.162129 -0.008233 -0.013197 -0.020150 0.00000 4.73823357e-01 1.65459889e-01 1.12672954e-02 2.44481788e+02 -6.81067289e+00 1.66483913e+02 -4.82835320e-01 -4.54434975e-01 9.58022539e+01 -11.8120 -6.3841 -0.0004 0.0002 0.0005 4.3827 8.3561 18.4952 36.1015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.1854 17.3088 36.0902 49.3337 88.8300 101.6466 150.2784 198.1496 199.0751 209.8681 228.6879 249.1956 263.0582 276.2102 303.6386 305.2621 316.6277 365.2637 367.6609 405.3117 445.4799 455.3981 460.2762 465.2964 552.4518 567.7968 616.0426 641.5342 657.0798 703.4743 707.6839 736.8083 747.1030 778.2263 796.5410 809.6549 857.4405 898.3476 905.0725 923.7294 926.4111 936.5208 951.0827 979.0461 983.1000 989.6546 999.1072 1006.4142 1020.3644 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1.2080 1.9489 1.1824 2.2652 1.0518 1.0501 1.1303 1.1120 2.2961 1.0467 1.0706 2.5365 6.2360 1.7204 5.7643 6.3507 1.0553 1.1002 1.0367 1.0348 1.0357 1.1008 1.1003 1.0988 1.0982 1.1004 1.0995 1.0876 1.0862 1.0929 1.0981 1.0958 1.0616 1.0763 1.0902 0.0000 0.0007 0.0040 0.0065 0.0184 0.0315 0.0549 0.0785 0.1261 0.0320 0.0602 0.0900 0.0494 0.1187 0.0581 0.1711 0.1838 0.1796 0.2724 0.2764 0.1545 0.3874 0.6058 0.3129 0.8530 0.7397 1.4047 0.9756 0.8251 0.6930 0.6943 0.4327 0.6288 0.4362 1.3514 1.4898 0.5425 1.7266 0.6496 2.8087 0.8515 0.8483 0.6568 0.8284 0.8915 3.4991 1.6854 0.8480 0.8604 1.1541 1.0202 1.0507 1.6807 0.8934 1.5100 0.9386 2.5498 2.0151 0.9436 2.8200 2.3388 1.4952 1.5782 1.3016 1.3379 6.7311 3.2959 1.3959 2.3701 1.4587 2.8293 1.3158 1.3387 1.4440 1.4339 2.9733 1.3773 1.4193 3.5560 9.3439 2.6484 8.8748 10.4144 5.1135 5.4654 5.3780 5.4123 5.4269 6.0730 6.1216 6.1152 6.1355 6.2220 6.2346 6.1698 6.2360 6.3295 6.4403 6.4901 7.0263 7.9558 8.6033 0.0001 0.0905 0.4798 0.6580 4.2728 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