Gaussian 09 GINC-KIMIK2131 CBGUSER 000027272 EM64L-G09RevD.01 30-Apr-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 254.09019999999987 0 1 AuxInfo=1/0/N:17,18,14,13,16,15,12,9,10,11,2,3,6,4,7,5,8,1/E:(1,2)(8,9,10)(12,13,14,15,16,17)/CRV:6.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1O1O1O1NNNCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;s3s6;s4s7;s5s8;s9s10s11;s12;s13;s1s2s14;s1;s16;s16;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26330.inp" -scrdir="/scratch/" chk=000027272.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 000027272 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 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 15 16 15 9 10 11 9 10 11 12 12 12 13 14 19 20 15 21 22 17 18 23 24 25 26 27 28 29 1.3663 1.4313 1.2233 1.2392 1.2405 1.24 1.2398 1.2385 1.2386 1.5276 1.5322 1.527 1.5416 1.537 1.1001 1.0993 1.5133 1.0948 1.0947 1.5211 1.5212 1.0973 1.0941 1.0953 1.0955 1.095 1.0939 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 6 4 4 7 5 5 8 9 9 9 10 10 11 12 12 12 14 14 19 13 13 13 15 15 21 1 1 2 1 1 1 17 17 18 16 16 16 24 24 25 16 16 16 27 27 28 1 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 6 12 12 7 12 12 8 12 12 10 11 13 11 13 13 14 19 20 19 20 20 15 21 22 21 22 22 2 14 14 17 18 23 18 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.5011 124.4577 118.2053 117.234 124.52 117.6643 117.803 124.3149 118.0956 117.5222 108.1643 111.1735 108.7202 104.4935 111.3741 112.7953 115.4126 109.5001 110.0619 107.5547 108.3993 105.4172 111.7989 110.2636 110.4321 107.208 107.8065 109.2265 125.867 108.8474 125.2841 109.2153 109.2247 108.7405 111.8735 107.9341 109.7942 111.4311 110.3526 110.8693 108.6462 108.7339 106.6592 110.8427 112.5097 110.8823 107.1884 108.3828 106.8276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 19 19 20 20 20 13 13 21 21 22 22 1 1 1 18 18 18 23 23 23 1 1 1 17 17 17 23 23 23 1 1 1 1 1 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 15 15 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 14 17 18 23 10 11 13 10 11 13 9 11 13 9 11 13 9 10 13 9 10 13 14 19 20 14 19 20 14 19 20 15 21 22 15 21 22 15 21 22 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -30.015 150.4062 178.6795 -58.6789 61.1248 -31.0757 -145.2523 90.0005 145.4022 31.2256 -93.5216 119.4014 -122.0801 -0.0138 -59.3659 59.1527 -178.781 -152.4264 91.1229 -30.006 24.7207 -91.73 147.1412 59.9981 -61.5013 -176.9411 179.0822 57.5828 -57.8569 -63.7882 174.7125 59.2727 177.5027 -63.3338 57.4722 -59.9553 59.2082 -179.9858 53.5655 172.729 -66.465 -179.3885 1.0297 59.6569 -119.9249 -57.8306 122.5876 -178.7795 -57.9857 59.9619 60.1779 -179.0282 -61.0807 -60.7181 60.0758 178.0233 -173.5408 66.4554 -53.1154 -52.5037 -172.5075 67.9217 67.307 -52.6968 -172.2676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7354 LenP2D= 24042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.89D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00083 0.00159 0.00174 0.00336 0.00438 0.00511 0.00596 0.00683 0.02169 0.03782 0.04040 0.04164 0.04403 0.04801 0.04836 0.05289 0.05408 0.05446 0.05667 0.05669 0.05744 0.05884 0.06005 0.06667 0.07585 0.08079 0.08616 0.09280 0.09807 0.12680 0.12849 0.13674 0.15659 0.15847 0.15945 0.16125 0.16139 0.16558 0.17441 0.18934 0.19268 0.19404 0.20341 0.22676 0.24045 0.24862 0.25426 0.26160 0.27079 0.27634 0.27842 0.28973 0.29269 0.30063 0.30546 0.30952 0.31927 0.32350 0.33521 0.33862 0.33988 0.34049 0.34185 0.34190 0.34235 0.34295 0.34524 0.34671 0.34907 0.35291 0.38317 0.41745 0.54270 0.70241 0.77998 0.84298 0.86784 0.87434 0.90161 0.99271 RFO step: Lambda=-6.04765337D-08. 1 2 3 0.00130191 0.00000205 0.00000000 0.00000189 0.00000003 0.00000003 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 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 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 2.61388 2.86967 2.37112 2.41614 2.41541 2.41475 2.41004 2.40325 2.41037 2.96115 2.99565 2.97564 2.87786 2.91811 2.08774 2.08487 2.88310 2.08876 2.08313 2.88885 2.89912 2.08991 2.08786 2.08471 2.08625 2.08869 2.08406 2.08664 2.04698 2.22327 1.99715 2.06268 2.22910 1.99033 2.06369 2.21494 2.03137 2.03683 1.86605 1.87238 1.95930 1.82671 1.92945 2.00056 2.01197 1.87394 1.88374 1.90236 1.92996 1.85477 1.90741 1.95210 1.95011 1.88358 1.89738 1.87124 2.17752 1.92149 2.18417 1.83366 1.89579 1.86022 1.99529 1.94821 1.92293 1.91478 1.93799 1.93314 1.89203 1.89154 1.89324 1.91398 1.93793 1.93116 1.88467 1.88972 1.90515 -0.01876 3.12752 2.71242 -1.42866 0.64288 -1.26412 3.06743 0.85461 1.89087 -0.06077 -2.27358 2.97786 -1.32247 0.84035 -0.17491 1.80795 -2.31242 -1.67000 2.63480 0.51826 1.46185 -0.51653 -2.63307 0.84221 -1.28118 3.00903 2.92420 0.80082 -1.19216 -1.29981 2.85999 0.86701 -3.10806 -1.02342 1.07451 -1.00008 1.08456 -3.10069 1.03275 3.11739 -1.06786 3.11426 -0.02262 0.98777 -2.14911 -1.03633 2.10998 -3.12017 -1.02909 1.07561 1.08645 -3.10566 -1.00096 -1.11086 0.98022 3.08492 -3.11872 1.08308 -1.03531 -1.07759 3.12422 1.00582 1.13287 -0.94851 -3.06690 -0.00003 0.00003 -0.00002 -0.00008 0.00001 0.00004 0.00008 0.00006 -0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00007 0.00004 -0.00001 -0.00002 -0.00005 0.00005 0.00018 -0.00006 -0.00007 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00013 0.00007 -0.00005 -0.00002 -0.00005 0.00009 -0.00005 -0.00007 -0.00021 0.00028 -0.00016 -0.00002 -0.00011 0.00018 0.00011 0.00001 0.00007 -0.00004 0.00009 -0.00005 0.00004 -0.00013 0.00004 -0.00004 0.00010 -0.00011 0.00021 -0.00020 0.00002 -0.00003 0.00000 0.00002 -0.00007 0.00000 -0.00004 0.00002 0.00007 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00008 0.00006 -0.00008 0.00002 -0.00003 -0.00006 -0.00019 -0.00007 -0.00126 -0.00134 -0.00129 0.00027 0.00015 0.00024 0.00028 0.00016 0.00024 -0.00134 -0.00135 -0.00117 -0.00155 -0.00156 -0.00138 0.00259 0.00270 0.00243 0.00259 0.00270 0.00244 0.00002 0.00006 0.00019 -0.00019 -0.00014 -0.00001 0.00013 0.00017 0.00030 0.00116 0.00102 0.00081 0.00112 0.00098 0.00077 0.00096 0.00082 0.00060 0.00048 0.00060 0.00058 0.00070 0.00076 0.00088 0.00017 0.00016 0.00017 0.00026 0.00025 0.00027 0.00018 0.00017 0.00019 0.00030 0.00018 0.00027 0.00025 0.00014 0.00022 0.00030 0.00019 0.00027 -0.00002 0.00006 0.00000 -0.00003 -0.00003 0.00005 0.00004 0.00009 -0.00006 -0.00005 -0.00005 0.00004 0.00006 -0.00010 0.00000 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00000 0.00001 -0.00003 0.00013 -0.00010 0.00005 -0.00007 0.00001 -0.00006 -0.00003 0.00004 0.00006 0.00001 -0.00002 -0.00001 -0.00011 0.00000 0.00001 0.00007 0.00004 0.00001 -0.00001 0.00010 -0.00006 0.00000 -0.00005 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00006 -0.00001 0.00002 0.00000 0.00001 0.00004 0.00016 0.00014 0.00022 0.00019 0.00021 -0.00056 -0.00059 -0.00057 -0.00060 -0.00063 -0.00061 -0.00051 -0.00053 -0.00052 -0.00045 -0.00048 -0.00046 0.00146 0.00151 0.00147 0.00144 0.00150 0.00145 0.00003 0.00010 0.00011 -0.00002 0.00005 0.00006 0.00005 0.00012 0.00013 -0.00006 -0.00013 -0.00013 -0.00020 -0.00027 -0.00027 -0.00011 -0.00018 -0.00018 0.00018 0.00017 0.00022 0.00020 0.00030 0.00029 0.00024 0.00023 0.00023 0.00027 0.00025 0.00025 0.00024 0.00022 0.00022 -0.00013 -0.00009 -0.00014 -0.00017 -0.00013 -0.00018 -0.00013 -0.00009 -0.00014 -0.00005 0.00007 0.00000 -0.00010 0.00002 0.00004 0.00002 0.00004 -0.00001 0.00013 -0.00011 -0.00002 0.00003 -0.00008 0.00000 0.00001 0.00002 0.00007 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00007 0.00006 -0.00005 -0.00001 -0.00008 0.00023 -0.00015 -0.00002 -0.00027 0.00029 -0.00022 -0.00005 -0.00007 0.00024 0.00012 -0.00001 0.00007 -0.00015 0.00008 -0.00004 0.00011 -0.00009 0.00005 -0.00005 0.00020 -0.00017 0.00021 -0.00025 0.00005 -0.00004 -0.00001 -0.00001 -0.00008 0.00000 -0.00005 0.00004 0.00009 0.00001 -0.00003 -0.00005 -0.00001 0.00003 0.00006 0.00002 0.00005 -0.00006 0.00003 -0.00001 -0.00002 -0.00003 0.00007 -0.00104 -0.00114 -0.00109 -0.00028 -0.00044 -0.00033 -0.00032 -0.00047 -0.00037 -0.00184 -0.00188 -0.00168 -0.00200 -0.00204 -0.00184 0.00404 0.00421 0.00390 0.00404 0.00420 0.00390 0.00004 0.00016 0.00030 -0.00021 -0.00009 0.00005 0.00017 0.00030 0.00043 0.00110 0.00089 0.00068 0.00092 0.00071 0.00050 0.00085 0.00064 0.00043 0.00066 0.00077 0.00080 0.00090 0.00107 0.00118 0.00041 0.00038 0.00040 0.00053 0.00051 0.00052 0.00042 0.00039 0.00041 0.00017 0.00010 0.00013 0.00008 0.00001 0.00004 0.00018 0.00010 0.00013 2.61384 2.86974 2.37112 2.41605 2.41543 2.41479 2.41006 2.40329 2.41035 2.96129 2.99554 2.97561 2.87790 2.91804 2.08775 2.08489 2.88312 2.08883 2.08310 2.88886 2.89911 2.08990 2.08786 2.08471 2.08624 2.08868 2.08406 2.08666 2.04705 2.22333 1.99709 2.06267 2.22902 1.99056 2.06355 2.21492 2.03110 2.03712 1.86583 1.87234 1.95923 1.82696 1.92957 2.00054 2.01204 1.87379 1.88382 1.90232 1.93007 1.85468 1.90746 1.95205 1.95031 1.88341 1.89759 1.87100 2.17758 1.92144 2.18416 1.83365 1.89571 1.86021 1.99524 1.94825 1.92302 1.91479 1.93796 1.93308 1.89202 1.89157 1.89329 1.91400 1.93798 1.93110 1.88469 1.88971 1.90513 -0.01880 3.12759 2.71137 -1.42981 0.64180 -1.26441 3.06699 0.85428 1.89055 -0.06124 -2.27395 2.97601 -1.32435 0.83866 -0.17691 1.80592 -2.31426 -1.66596 2.63901 0.52217 1.46589 -0.51233 -2.62918 0.84225 -1.28101 3.00933 2.92399 0.80073 -1.19212 -1.29964 2.86028 0.86744 -3.10696 -1.02253 1.07519 -0.99916 1.08527 -3.10019 1.03360 3.11803 -1.06744 3.11492 -0.02185 0.98857 -2.14821 -1.03526 2.11115 -3.11976 -1.02871 1.07601 1.08698 -3.10515 -1.00043 -1.11044 0.98062 3.08533 -3.11855 1.08318 -1.03518 -1.07751 3.12422 1.00586 1.13305 -0.94841 -3.06677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000017 0.009498 0.001302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.024138e-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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 15 16 15 9 10 11 9 10 11 12 12 12 13 14 19 20 15 21 22 17 18 23 24 25 26 27 28 29 1.3832 1.5186 1.2547 1.2786 1.2782 1.2778 1.2753 1.2717 1.2755 1.567 1.5852 1.5746 1.5229 1.5442 1.1048 1.1033 1.5257 1.1053 1.1023 1.5287 1.5341 1.1059 1.1048 1.1032 1.104 1.1053 1.1028 1.1042 -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 = 0.0001|-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 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 15 3 3 6 4 4 7 5 5 8 9 9 9 10 10 11 12 12 12 14 14 19 13 13 13 15 15 21 1 1 2 1 1 1 17 17 18 16 16 16 24 24 25 16 16 16 27 27 28 1 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 6 12 12 7 12 12 8 12 12 10 11 13 11 13 13 14 19 20 19 20 20 15 21 22 21 22 22 2 14 14 17 18 23 18 23 23 24 25 26 25 26 26 27 28 29 28 29 29 117.2836 127.3837 114.4282 118.1829 127.7179 114.0376 118.2409 126.9065 116.3891 116.7016 106.9169 107.2797 112.2599 104.6629 110.5496 114.6236 115.2776 107.3688 107.9302 108.9974 110.5787 106.2706 109.2865 111.8472 111.7328 107.9211 108.7119 107.2144 124.7629 110.093 125.1435 105.0607 108.6206 106.5826 114.3217 111.6244 110.1758 109.7088 111.0385 110.7605 108.4054 108.3771 108.4744 109.6629 111.0353 110.6472 107.9836 108.2729 109.1573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 19 19 20 20 20 13 13 21 21 22 22 1 1 1 18 18 18 23 23 23 1 1 1 17 17 17 23 23 1 1 1 1 1 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 15 15 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 14 17 18 23 10 11 13 10 11 13 9 11 13 9 11 13 9 10 13 9 10 13 14 19 20 14 19 20 14 19 20 15 21 22 15 21 22 15 21 22 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -1.075 179.1937 155.41 -81.8563 36.8344 -72.429 175.7506 48.9656 108.3387 -3.4818 -130.2667 170.6186 -75.7717 48.1482 -10.0217 103.588 -132.492 -95.6841 150.9631 29.6943 83.7578 -29.595 -150.8639 48.2551 -73.4061 172.4046 167.5445 45.8833 -68.306 -74.4737 163.8651 49.6758 -178.0788 -58.6379 61.5647 -57.3002 62.1407 -177.6567 59.1723 178.6132 -61.1842 178.4339 -1.2962 56.5951 -123.1349 -59.3771 120.8928 -178.7724 -58.9624 61.6279 62.249 -177.941 -57.3507 -63.6474 56.1626 176.7529 -178.6897 62.056 -59.3191 -61.7413 179.0044 57.6293 64.9089 -54.3454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.09019999999987 AuxInfo=1/0/N:17,18,14,13,16,15,12,9,10,11,2,3,6,4,7,5,8,1/E:(1,2)(8,9,10)(12,13,14,15,16,17)/CRV:6.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1O1O1O1NNNCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;s3s6;s4s7;s5s8;s9s10s11;s12;s13;s1s2s14;s1;s16;s16;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306895 0.000000 5.991044 5.563259 0.000000 6.326955 4.862953 3.426648 0.000000 5.155938 4.848557 4.678693 3.736609 0.000000 5.153804 5.500371 2.193459 4.548048 3.822361 0.000000 7.297081 6.405969 2.972409 2.194079 3.659085 3.816172 0.000000 6.138529 6.187644 3.759365 4.245283 2.191669 2.579026 3.046087 0.000000 5.235640 5.046802 1.239195 3.399780 3.616409 1.239806 2.893809 2.724223 0.000000 6.230433 5.191083 2.702114 1.240514 3.111795 3.548942 1.238478 3.109636 2.477974 0.000000 5.331579 5.095024 3.588413 3.364524 1.240042 2.749918 2.816946 1.238564 2.519978 2.418791 0.000000 4.944432 4.360516 2.378734 2.377284 2.377611 2.367263 2.377323 2.369338 1.527560 1.532199 1.527022 0.000000 3.711698 2.823413 3.182145 2.691166 2.803328 3.201746 3.680164 3.622237 2.494298 2.538867 2.555856 1.541592 0.000000 2.343634 2.434104 3.906902 4.226587 3.272222 3.201336 4.964348 4.036328 3.042306 3.942031 3.159491 2.602400 1.537002 0.000000 1.366318 1.223273 5.125466 5.032054 4.362010 4.652826 6.198620 5.484193 4.438002 5.062336 4.516772 3.929693 2.525813 1.513253 0.000000 1.431347 2.778478 7.358606 7.320152 6.045936 6.546883 8.466394 7.303131 6.602542 7.355709 6.436723 6.155902 4.835249 3.611843 2.366332 0.000000 2.407376 4.244614 8.317528 8.672340 7.105502 7.263064 9.637809 8.160549 7.532178 8.589539 7.448696 7.275521 6.081978 4.693933 3.671075 1.521056 0.000000 2.407614 3.073681 7.799369 7.210053 5.531912 6.920717 8.373027 7.125853 6.924849 7.280322 6.195771 6.177773 4.917084 3.909459 2.845185 1.521175 2.520245 0.000000 3.988536 2.747175 2.999256 2.601784 3.851321 3.632900 3.926618 4.478557 2.737204 2.758980 3.495201 2.172291 1.100072 2.143009 2.739907 5.095981 6.373518 5.383079 0.000000 3.963819 2.681890 4.125064 2.612434 2.603061 4.164882 3.947732 4.017438 3.456332 2.769567 2.804344 2.178938 1.099343 2.153507 2.702593 4.832077 6.198315 4.612941 1.749776 0.000000 2.567306 3.098910 3.501241 4.696715 3.999618 2.694021 5.188626 4.220739 2.740013 4.282307 3.593176 2.890445 2.174048 1.094782 2.113933 3.985013 4.832185 4.600024 2.470899 3.064356 0.000000 2.562122 3.119348 4.475670 4.710949 2.731579 3.291798 5.166862 3.618780 3.405256 4.267156 2.832173 2.848686 2.176084 1.094652 2.121630 3.686751 4.624662 3.704369 3.061178 2.534010 1.784962 0.000000 2.064461 2.618989 7.632343 7.446012 6.684780 7.109080 8.809206 7.986577 7.019300 7.640859 7.043527 6.569455 5.131237 4.093775 2.643842 1.097284 2.132021 2.156039 5.178094 5.086711 4.444348 4.403873 0.000000 3.367181 4.898156 9.341398 9.485847 7.902556 8.322696 10.553320 9.100546 8.557752 9.477732 8.349373 8.213378 6.967454 5.648553 4.517577 2.174139 1.094126 2.790703 7.246165 6.968104 5.870559 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7.650261 7.188916 4.970701 6.515983 8.095976 6.508234 6.655670 7.094762 5.683581 5.908808 4.849086 3.777285 3.106978 2.168716 2.845562 1.095874 5.507292 4.585423 4.473697 3.274291 3.069718 3.244796 3.825059 2.676396 1.776777 1.758341 0.000000 0.7902049 0.2028842 0.2003416 -18.85802 -18.82305 -18.78913 -14.27675 -14.27540 -14.27455 -10.10634 -10.05683 -9.97578 -9.97050 -9.95212 -9.90083 -9.90051 -1.22551 -1.20743 -1.20625 -1.05465 -1.05064 -1.04687 -1.04223 -0.97767 -0.88888 -0.77303 -0.74164 -0.71822 -0.70439 -0.66444 -0.64664 -0.58950 -0.56757 -0.56321 -0.55200 -0.54643 -0.52722 -0.51689 -0.51382 -0.50189 -0.49741 -0.49333 -0.48688 -0.47853 -0.44694 -0.44013 -0.43264 -0.41541 -0.38980 -0.38236 -0.37094 -0.36210 -0.35723 -0.34119 -0.33761 -0.33434 -0.33059 -0.32883 -0.32355 -0.31644 -0.30766 -0.30748 -0.29856 -0.29410 -0.28638 -0.27272 -0.25708 -0.18473 -0.17287 -0.16772 -0.07143 -0.01342 0.00426 0.01612 0.05479 0.06997 0.07654 0.08445 0.09321 0.10455 0.10669 0.11645 0.12550 0.13544 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H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85934 0.94454 0.88981 1.01648 1.19870 1.24742 0.13851 0.36131 0.45024 1.13249 0.85917 0.97536 0.84725 1.31505 1.07447 1.00756 0.42706 0.20134 0.35984 1.13272 0.85879 0.99339 0.92438 0.99307 1.32075 0.99397 0.29121 0.40026 0.22430 1.13272 0.85879 0.99386 0.92798 1.34904 0.93916 1.01974 0.39619 0.17890 0.32880 1.13270 0.85880 0.99177 0.92420 1.03696 1.18086 1.09476 0.29817 0.35763 0.27454 1.13272 0.85878 0.99351 0.92997 1.06820 0.93597 1.30186 0.33106 0.17458 0.39573 1.13272 0.85876 0.99421 0.92336 0.95369 1.32558 1.02838 0.18344 0.38975 0.33118 1.13273 0.85875 0.99618 0.92752 1.00983 0.93704 1.35596 0.27432 0.20394 0.40287 1.15956 0.83054 0.90096 0.56377 0.98912 0.98003 0.98871 0.24959 0.09136 0.15343 1.15956 0.83054 0.90005 0.56124 0.98130 0.98092 0.99604 0.09630 0.10006 0.29304 1.15955 0.83056 0.89840 0.57569 0.98510 0.98308 0.99353 0.19179 0.13770 0.15867 1.17455 0.81350 0.76420 0.52136 0.90619 0.80431 0.76301 0.00758 -0.00093 -0.01191 1.17420 0.81420 0.72401 0.63561 0.80666 0.91346 0.97687 0.01509 0.09693 0.25921 1.17417 0.81412 0.72343 0.65705 0.84742 0.91123 0.95659 0.07270 0.14025 0.24152 1.17455 0.81392 0.80445 0.21996 0.88137 0.85555 0.73354 0.04210 0.07542 0.15691 1.17438 0.81413 0.74936 0.49944 0.73642 0.92739 0.90966 0.00673 0.08085 0.07483 1.17419 0.81429 0.72678 0.68573 0.90144 0.89531 0.93897 0.17326 0.16113 0.22828 1.17418 0.81431 0.72657 0.68201 0.93807 0.93591 0.86801 0.24416 0.22158 0.11864 0.50354 0.20838 0.50134 0.20247 0.50938 0.21869 0.50989 0.21315 0.51908 0.24907 0.51164 0.26987 0.51269 0.25142 0.51187 0.26417 0.51166 0.25704 0.51402 0.22483 0.51126 0.26478 5.0268 0.2319 0.4799 5.0550 -101.9783 -117.0734 -109.3780 4.1066 2.1980 -1.9517 7.4983 -7.5968 0.0985 4.1066 2.1980 -1.9517 95.5967 7.4938 -13.1534 -9.1516 5.6181 15.4117 -2.7552 -6.3540 5.5908 -1.3290 -5091.1147 -899.9158 -816.8786 -47.7302 3.7151 -4.4644 -1.6691 -44.9509 6.9330 -1121.5829 -1050.6611 -269.7854 -21.2780 1.0097 16.1149 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 0 254.09019999999987 AuxInfo=1/0/N:17,18,14,13,16,15,12,9,10,11,2,3,6,4,7,5,8,1/E:(1,2)(8,9,10)(12,13,14,15,16,17)/CRV:6.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1O1O1O1NNNCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;s3s6;s4s7;s5s8;s9s10s11;s12;s13;s1s2s14;s1;s16;s16;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338123 0.000000 5.167167 4.959283 0.000000 6.515031 5.020327 4.138681 0.000000 5.001507 4.931979 4.386915 3.969775 0.000000 5.875224 6.071138 2.289384 4.560748 3.277392 0.000000 7.141125 6.137531 2.960579 2.289099 4.551292 3.388263 0.000000 6.855106 6.344804 4.345038 3.146221 2.284145 3.048928 3.183558 0.000000 5.224306 5.076696 1.278569 3.691406 3.269586 1.275339 2.679549 3.161552 0.000000 6.255967 5.126946 3.021198 1.278180 3.633611 3.399510 1.271744 2.666267 2.532586 0.000000 5.582082 5.176171 3.698405 3.013556 1.277832 2.665356 3.326113 1.275511 2.529966 2.501233 0.000000 4.969668 4.313066 2.397340 2.407780 2.429194 2.443269 2.457267 2.431338 1.566975 1.585232 1.574639 0.000000 3.728514 2.791662 2.886204 2.854262 2.861125 3.583263 3.585238 3.702984 2.565651 2.554800 2.607105 1.522899 0.000000 2.385564 2.471017 3.243794 4.381696 3.045095 3.767571 4.853459 4.563070 3.010272 3.962511 3.314366 2.590774 1.544199 0.000000 1.383207 1.254742 4.397099 5.197255 4.280360 5.265958 5.993819 5.907792 4.423553 5.039944 4.661893 3.900687 2.503701 1.525672 0.000000 1.518562 2.812953 6.504601 7.628710 6.370525 7.378083 8.428937 8.252966 6.671429 7.512921 6.982704 6.343626 4.982233 3.810443 2.478910 0.000000 2.418555 4.212423 7.112863 8.854306 7.315808 7.944385 9.385441 9.229329 7.368498 8.582303 7.958323 7.320682 6.090270 4.752008 3.673199 1.528711 0.000000 2.479391 3.300304 7.509563 7.977411 6.493044 8.120714 9.097030 8.518303 7.471901 8.045669 7.273196 6.893299 5.523016 4.469799 3.178237 1.534147 2.573404 0.000000 3.984980 2.688100 2.737744 2.898065 3.939666 4.091530 3.490817 4.462539 2.885442 2.634400 3.514909 2.131733 1.104787 2.171589 2.708666 5.077257 6.175167 5.787831 0.000000 4.037026 2.717945 3.939910 2.639452 2.851102 4.412877 4.041900 3.769512 3.500753 2.829274 2.747675 2.137972 1.103266 2.190753 2.747683 5.126474 6.403926 5.377717 1.766563 0.000000 2.601809 3.168033 2.663175 4.923864 3.625372 3.378922 4.898263 4.927079 2.683131 4.253741 3.754352 2.875514 2.208309 1.105322 2.141780 4.054124 4.687858 4.992809 2.549923 3.119164 0.000000 2.634298 3.164024 3.902654 4.790474 2.399215 3.780233 5.327394 4.328032 3.353019 4.395289 3.061484 2.894105 2.204614 1.102345 2.149867 4.073973 4.946623 4.466632 3.102051 2.563627 1.777102 0.000000 2.118424 2.476436 6.464090 7.444250 6.787185 7.640106 8.285875 8.480341 6.782380 7.398987 7.237299 6.407816 4.966265 4.039878 2.577046 1.105932 2.192287 2.178774 4.831124 5.097630 4.285010 4.547764 0.000000 3.398988 4.887221 8.117765 9.724743 8.322358 9.031971 10.347381 10.249985 8.418924 9.525729 8.976023 8.320613 7.027667 5.759037 4.557388 2.167220 1.104849 2.845878 7.047198 7.267396 5.742679 5.973077 2.553501 0.000000 2.651949 4.398489 6.622222 8.804116 7.460482 7.621959 9.091498 9.217057 7.032398 8.412235 7.969424 7.183723 6.035149 4.718734 3.796975 2.182847 1.103181 3.525300 6.001658 6.518087 4.419150 5.065112 2.525450 1.790915 0.000000 2.671103 4.789034 7.346289 9.168089 7.146268 7.870762 9.651416 9.173379 7.459275 8.841143 7.913426 7.462943 6.351700 4.897301 4.045380 2.179957 1.103996 2.824008 6.607255 6.667438 4.816814 4.858459 3.107986 1.791257 1.791000 0.000000 3.444667 4.099974 8.482977 8.906455 7.581626 9.194380 10.080035 9.591612 8.514967 9.030082 8.352582 7.935272 6.526175 5.521325 4.155899 2.171728 2.842638 1.105286 6.701270 6.349005 6.004883 5.567248 2.545039 2.669095 3.851562 3.192462 0.000000 2.752057 2.782880 7.333048 7.253869 6.050481 7.942002 8.587915 7.987352 7.224333 7.468026 6.783923 6.437919 5.034929 4.236032 2.951403 2.187340 3.524077 1.102837 5.312233 4.700383 4.961111 4.257190 2.496839 3.848404 4.354897 3.830482 1.786224 0.000000 2.724228 3.989203 7.734222 8.301045 6.277449 8.047339 9.360286 8.436842 7.558594 8.305080 7.203761 7.030151 5.793434 4.613397 3.588171 2.183467 2.825833 1.104202 6.234649 5.662105 5.115658 4.353043 3.097945 3.201258 3.827907 2.627321 1.790601 1.798542 0.000000 0.7885465 0.1891127 0.1864624 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7280 LenP2D= 23606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.27D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1036.97245846277 -1036.78363964439 0.188818818378 -1034.70273741742 2.080902226966 -1034.66910830039 0.033629117033 -1036.90281025138 -2.233701950990 -1037.14774799588 -0.244937744503 -1037.58154128012 -0.433793284241 -1037.56923717139 0.012304108739 -1037.78429320340 -0.215056032010 -1037.84150714083 -0.057213937435 -1037.85953038820 -0.018023247367 -1037.87115714440 -0.011626756199 -1037.87270552466 -0.001548380268 -1037.87306812124 -0.000362596573 -1037.87309442548 -0.000026304240 -1037.87319107215 -0.000096646671 -1037.87316413776 0.000026934388 -1037.87319170769 -0.000027569933 -1037.87319301367 -0.000001305980 -1037.87319314497 -0.000000131299 -1037.87319316232 -0.000000017348 -1037.87319320741 -0.000000045091 -1037.87319321084 -0.000000003425 -1037.87319321113 -0.000000000295 -1037.87319321125 -0.000000000116 -1037.87319321126 -0.000000000011 -1037.87319321 26 1.035044133232e+03 -5.326334211312e+03 1.806988406565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97768688e+00 9.12202013e-02 1.88808215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015287901 0.023504916 -0.002376901 0.006077318 -0.040521155 -0.002944668 -0.021176923 -0.030948005 -0.042339717 0.021871967 -0.046764594 -0.008772527 0.034018708 -0.035195043 0.033386147 0.026278853 0.045733288 0.011410796 -0.047608593 0.029457075 0.011702177 -0.037670291 0.038486524 0.002246627 -0.011738595 0.001472881 0.020075214 0.009836458 0.000913324 -0.006896038 0.001395335 0.011217517 -0.016261899 0.033153072 -0.018136739 -0.007976719 0.004018046 -0.004718038 -0.001268525 -0.012646026 0.001700934 -0.001233987 -0.023659515 0.025772533 -0.002225524 0.040283979 -0.013858905 0.006073052 -0.006418685 0.008644373 -0.005156384 -0.001042198 -0.004748152 0.008653236 -0.006198109 -0.002085499 -0.002051913 -0.004593197 -0.000948379 0.003142041 0.001051515 0.009346728 -0.001505557 0.002009616 0.006687138 0.003199147 0.000415909 -0.007144591 -0.003427022 0.003908636 -0.003603291 0.001607100 0.001868021 0.001316149 -0.006188297 -0.001061932 0.004152175 0.005373489 0.005114324 -0.000514564 0.001569005 -0.002319663 -0.006076009 -0.001340116 0.000119872 0.006857408 0.003527764 0.047608593 0.017831834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.90722834255 -1037.90731479085 -0.000086448309 -1037.90731204664 0.000002744216 -1037.90731463791 -0.000002591275 -1037.90728981511 0.000024822806 -1037.90728476337 0.000005051736 -1037.90729003438 -0.000005271007 -1037.90729016738 -0.000000133004 -1037.90729020801 -0.000000040626 -1037.90729021785 -0.000000009845 -1037.90729022314 -0.000000005283 -1037.90729022356 -0.000000000425 -1037.90729022363 -0.000000000072 -1037.90729022362 0.000000000012 -1037.90729022 14 1.033707400699e+03 -5.263400687293e+03 1.776774026998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 -18.865790 -18.864600 -18.864577 -18.863856 -18.863670 -18.862996 -18.822620 -18.782368 -14.270471 -14.269494 -14.268882 -10.106288 -10.052774 -9.980206 -9.972207 -9.952118 -9.905886 -9.904615 -1.187933 -1.170559 -1.169514 -1.027267 -1.026778 -1.025229 -1.024311 -0.950660 -0.864938 -0.762734 -0.735695 -0.695408 -0.690679 -0.658714 -0.642883 -0.576897 -0.563680 -0.558234 -0.552305 -0.526017 -0.513034 -0.510090 -0.504517 -0.496127 -0.494204 -0.493231 -0.479521 -0.465756 -0.439332 -0.429781 -0.422867 -0.405887 -0.392254 -0.381460 -0.367098 -0.361299 -0.353148 -0.336083 -0.333242 -0.330954 -0.326937 -0.323871 -0.322494 -0.309664 -0.307835 -0.305755 -0.298625 -0.295458 -0.294387 -0.274915 -0.250527 -0.187919 -0.185254 -0.179315 -0.066816 -0.033215 -0.021119 -0.019988 0.037992 0.061331 0.069371 0.078265 0.085377 0.089710 0.096921 0.098417 0.104037 0.117928 0.124144 0.128135 0.134354 0.141382 0.160401 0.164373 0.172327 0.175701 0.180305 0.187983 0.196450 0.202886 0.209239 0.217082 0.242283 0.247306 0.258322 0.260580 0.266051 0.273818 0.275909 0.283264 0.303216 0.308612 0.315718 0.329842 0.347798 0.362529 0.363736 0.381814 0.393068 0.410141 0.419889 0.438538 0.445415 0.454704 0.472887 0.476955 0.496028 0.502066 0.511251 0.513303 0.524453 0.539237 0.547015 0.560036 0.575810 0.592324 0.599588 0.614089 0.628159 0.644256 0.662759 0.673649 0.686457 0.707173 0.724608 0.734140 0.752614 0.765601 0.775925 0.797102 0.799792 0.816562 0.825590 0.832138 0.856771 0.865550 0.889657 0.911562 0.923436 0.952455 0.982899 0.985734 1.020688 1.046071 1.054310 1.061625 1.085858 1.100406 1.114842 1.151623 1.171829 1.195180 1.206788 1.235748 1.255239 1.269369 1.297002 1.410499 1.556714 1.575773 1.638202 1.646592 1.670575 1.691451 1.733144 1.768456 22.355108 22.444905 22.468815 22.569728 22.607365 22.614353 22.633912 31.203217 31.233024 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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 1.13242 0.85924 0.95167 0.90846 0.98305 1.18227 1.24506 0.16192 0.37630 0.46774 1.13254 0.85915 0.97586 0.86076 1.30964 1.04887 1.01723 0.44216 0.21541 0.37971 1.13281 0.85871 0.99833 0.93901 1.03147 1.31742 0.92343 0.33168 0.42121 0.19902 1.13281 0.85871 0.99937 0.93459 1.24433 0.94625 1.08181 0.39796 0.21394 0.33809 1.13279 0.85874 0.99794 0.93229 1.11665 1.03081 1.13006 0.29866 0.33605 0.31721 1.13282 0.85872 1.00006 0.93524 1.00070 0.99036 1.27954 0.31309 0.22791 0.39286 1.13282 0.85872 1.00086 0.93393 1.01547 1.29791 0.95803 0.26955 0.39891 0.25761 1.13282 0.85871 1.00041 0.93485 0.89011 1.06180 1.31869 0.16891 0.35055 0.40856 1.15970 0.83052 0.90028 0.61706 0.96935 0.96952 0.96179 0.25875 0.13116 0.10267 1.15971 0.83051 0.90193 0.60772 0.97206 0.96159 0.96231 0.19049 0.11892 0.18047 1.15971 0.83051 0.90207 0.61138 0.94883 0.97561 0.97328 0.03179 0.28453 0.17784 1.17474 0.81340 0.76775 0.56195 0.90465 0.76633 0.73609 -0.00613 -0.01174 0.00733 1.17422 0.81422 0.72621 0.64425 0.80603 0.90987 0.97856 -0.00077 0.11118 0.23513 1.17419 0.81413 0.72115 0.68200 0.83280 0.90225 0.96565 0.06987 0.14320 0.22836 1.17464 0.81399 0.80557 0.23493 0.86750 0.84749 0.72082 0.03274 0.06846 0.17206 1.17453 0.81406 0.75268 0.53853 0.67180 0.91137 0.93255 0.01616 0.07277 0.08311 1.17422 0.81432 0.72639 0.69213 0.90305 0.88958 0.92772 0.17645 0.15664 0.22056 1.17423 0.81435 0.72706 0.68481 0.92606 0.92945 0.86478 0.21365 0.21932 0.12563 0.50062 0.22271 0.50026 0.20726 0.50526 0.22960 0.50259 0.19841 0.51335 0.25129 0.50729 0.27966 0.50898 0.25715 0.50806 0.26522 0.50717 0.27388 0.50893 0.23880 0.50782 0.26851 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 O O O O O O O O N N N C C C C C C C H H H H H H H H H H H -0.268132 -0.241340 -0.153087 -0.147849 -0.151192 -0.131291 -0.123797 -0.125418 0.099215 0.114288 0.104460 0.285626 -0.398899 -0.533601 0.261789 0.032429 -0.681063 -0.679323 0.276671 0.292484 0.265139 0.299003 0.235368 0.213054 0.233865 0.226725 0.218950 0.252264 0.223662 0.00000 2.16423275e+00 1.08545943e-01 1.14360311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5009 0.2759 0.2907 5.5155 -100.7660 -114.9958 -110.2743 3.2123 0.2618 -0.7515 7.9127 -6.3171 -1.5956 3.2123 0.2618 -0.7515 139.8937 7.6161 -6.6824 -1.8818 2.8010 1.7504 11.3950 -11.0088 1.1797 -1.0531 -5464.8968 -880.8442 -841.3827 -42.6881 -102.5635 18.1119 37.0258 -104.4640 27.0108 -1195.1150 -1149.1221 -267.1420 -10.1254 -34.5326 17.2248 0 -1037.9072902 9.227E-9 3.28E-5 5.882867,-4.6966082,-1.1862589,2.3882582,0.1946725,-0.5587293 C01 [X(C7H11N3O8)] 2.1642327 0.1085459 0.1143603 @ -0.000056338 0.000006745 -0.000007979 -0.000009323 0.000019771 0.000004756 -0.000019611 -0.000008207 0.000074283 -0.000023541 -0.000013909 0.000002344 0.000040718 0.000019678 0.000003499 -0.000011990 0.000073809 0.000010750 -0.000041353 0.000008092 -0.000033454 0.000037914 -0.000005696 0.000000166 0.000040652 -0.000112357 -0.000094556 0.000077189 -0.000005342 0.000068982 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AuxInfo=1/0/N:17,18,14,13,16,15,12,9,10,11,2,3,6,4,7,5,8,1/E:(1,2)(8,9,10)(12,13,14,15,16,17)/CRV:6.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1O1O1O1NNNCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;s3s6;s4s7;s5s8;s9s10s11;s12;s13;s1s2s14;s1;s16;s16;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000027272 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H11N3O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.09019999999987 0 1 AuxInfo=1/0/N:17,18,14,13,16,15,12,9,10,11,2,3,6,4,7,5,8,1/E:(1,2)(8,9,10)(12,13,14,15,16,17)/CRV:6.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1O1O1O1NNNCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;s3s6;s4s7;s5s8;s9s10s11;s12;s13;s1s2s14;s1;s16;s16;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7550.inp" -scrdir="/scratch/" chk=000027272-Freq.chk nprocshared=8 mem=31GB #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 000027272 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 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000198 0.000051 0.071760 0.024645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.932087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1415.0119841498 202 476 202 69 69 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 29 29 29 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 0 254.09019999999987 AuxInfo=1/0/N:17,18,14,13,16,15,12,9,10,11,2,3,6,4,7,5,8,1/E:(1,2)(8,9,10)(12,13,14,15,16,17)/CRV:6.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1O1O1O1NNNCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;s3s6;s4s7;s5s8;s9s10s11;s12;s13;s1s2s14;s1;s16;s16;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338123 0.000000 5.167166 4.959282 0.000000 6.515030 5.020327 4.138681 0.000000 5.001507 4.931978 4.386915 3.969775 0.000000 5.875224 6.071138 2.289384 4.560748 3.277393 0.000000 7.141124 6.137531 2.960579 2.289099 4.551291 3.388263 0.000000 6.855105 6.344804 4.345037 3.146220 2.284145 3.048928 3.183557 0.000000 5.224305 5.076695 1.278569 3.691405 3.269586 1.275340 2.679549 3.161551 0.000000 6.255966 5.126945 3.021198 1.278180 3.633611 3.399510 1.271744 2.666267 2.532585 0.000000 5.582082 5.176171 3.698405 3.013555 1.277833 2.665356 3.326112 1.275511 2.529965 2.501232 0.000000 4.969668 4.313066 2.397340 2.407780 2.429194 2.443270 2.457267 2.431337 1.566975 1.585232 1.574638 0.000000 3.728514 2.791662 2.886204 2.854262 2.861125 3.583264 3.585238 3.702983 2.565651 2.554800 2.607105 1.522899 0.000000 2.385563 2.471017 3.243794 4.381696 3.045096 3.767572 4.853459 4.563070 3.010272 3.962511 3.314367 2.590775 1.544199 0.000000 1.383207 1.254743 4.397098 5.197254 4.280359 5.265958 5.993819 5.907791 4.423553 5.039943 4.661892 3.900687 2.503701 1.525671 0.000000 1.518562 2.812954 6.504601 7.628710 6.370525 7.378083 8.428937 8.252966 6.671428 7.512921 6.982704 6.343626 4.982233 3.810443 2.478910 0.000000 2.418555 4.212424 7.112862 8.854306 7.315808 7.944385 9.385441 9.229329 7.368497 8.582302 7.958324 7.320682 6.090270 4.752007 3.673200 1.528712 0.000000 2.479392 3.300305 7.509563 7.977412 6.493044 8.120715 9.097031 8.518302 7.471901 8.045669 7.273196 6.893299 5.523016 4.469799 3.178238 1.534147 2.573404 0.000000 3.984980 2.688100 2.737744 2.898066 3.939667 4.091531 3.490817 4.462539 2.885442 2.634399 3.514909 2.131734 1.104788 2.171590 2.708666 5.077257 6.175167 5.787832 0.000000 4.037025 2.717944 3.939909 2.639453 2.851102 4.412878 4.041901 3.769512 3.500752 2.829274 2.747675 2.137972 1.103266 2.190753 2.747682 5.126473 6.403926 5.377717 1.766563 0.000000 2.601810 3.168034 2.663174 4.923864 3.625372 3.378922 4.898262 4.927078 2.683130 4.253740 3.754352 2.875514 2.208308 1.105322 2.141781 4.054124 4.687858 4.992809 2.549924 3.119164 0.000000 2.634298 3.164024 3.902653 4.790474 2.399215 3.780234 5.327394 4.328032 3.353019 4.395289 3.061485 2.894105 2.204613 1.102345 2.149866 4.073972 4.946622 4.466631 3.102051 2.563626 1.777102 0.000000 2.118425 2.476436 6.464090 7.444250 6.787185 7.640106 8.285875 8.480340 6.782379 7.398987 7.237299 6.407816 4.966265 4.039878 2.577046 1.105933 2.192288 2.178775 4.831124 5.097630 4.285010 4.547764 0.000000 3.398989 4.887222 8.117764 9.724744 8.322358 9.031971 10.347381 10.249985 8.418924 9.525729 8.976023 8.320613 7.027667 5.759037 4.557389 2.167221 1.104849 2.845878 7.047198 7.267396 5.742680 5.973077 2.553501 0.000000 2.651950 4.398490 6.622222 8.804117 7.460482 7.621960 9.091498 9.217057 7.032398 8.412235 7.969425 7.183724 6.035149 4.718734 3.796975 2.182847 1.103181 3.525300 6.001659 6.518087 4.419151 5.065112 2.525450 1.790915 0.000000 2.671104 4.789035 7.346289 9.168090 7.146268 7.870762 9.651416 9.173379 7.459275 8.841143 7.913427 7.462944 6.351700 4.897301 4.045381 2.179957 1.103996 2.824008 6.607256 6.667438 4.816814 4.858459 3.107987 1.791257 1.791000 0.000000 3.444667 4.099974 8.482977 8.906455 7.581626 9.194380 10.080035 9.591611 8.514966 9.030081 8.352582 7.935272 6.526174 5.521325 4.155899 2.171728 2.842638 1.105286 6.701270 6.349004 6.004884 5.567247 2.545039 2.669095 3.851562 3.192463 0.000000 2.752057 2.782880 7.333047 7.253869 6.050481 7.942003 8.587915 7.987352 7.224333 7.468025 6.783923 6.437919 5.034929 4.236032 2.951403 2.187340 3.524078 1.102838 5.312233 4.700382 4.961112 4.257190 2.496840 3.848404 4.354898 3.830483 1.786224 0.000000 2.724229 3.989203 7.734222 8.301045 6.277449 8.047340 9.360286 8.436842 7.558594 8.305080 7.203761 7.030151 5.793434 4.613397 3.588172 2.183467 2.825833 1.104201 6.234649 5.662104 5.115658 4.353043 3.097945 3.201258 3.827908 2.627321 1.790601 1.798542 0.000000 C7H11N3O8 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 0 254.09019999999987 AuxInfo=1/0/N:17,18,14,13,16,15,12,9,10,11,2,3,6,4,7,5,8,1/E:(1,2)(8,9,10)(12,13,14,15,16,17)/CRV:6.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1O1O1O1NNNCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;s3s6;s4s7;s5s8;s9s10s11;s12;s13;s1s2s14;s1;s16;s16;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7885465 0.1891127 0.1864624 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= 8515 NPrTT= 44367 LenC2= 7280 LenP2D= 23606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.27D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1036.98404339824 -1036.71175977274 0.272283625502 -1034.22401349940 2.487746273333 -1034.41076060445 -0.186747105052 -1035.77390785770 -1.363147253244 -1037.38537749371 -1.611469636016 -1037.22734672408 0.158030769630 -1037.72696701153 -0.499620287446 -1037.64990316861 0.077063842922 -1037.68093603886 -0.031032870247 -1037.85976399448 -0.178827955621 -1037.89089698475 -0.031132990268 -1037.90581711971 -0.014920134960 -1037.90711908324 -0.001301963539 -1037.90725791403 -0.000138830790 -1037.90728030618 -0.000022392147 -1037.90729132077 -0.000011014587 -1037.90729523345 -0.000003912681 -1037.90734407774 -0.000048844294 -1037.90732504319 0.000019034551 -1037.90734378862 -0.000018745428 -1037.90734495948 -0.000001170858 -1037.90734501345 -0.000000053974 -1037.90734500873 0.000000004726 -1037.90734503250 -0.000000023771 -1037.90734503423 -0.000000001727 -1037.90734503424 -0.000000000015 -1037.90734503424 -0.000000000003 -1037.90734503427 -0.000000000025 -1037.90734503 29 1.033707136301e+03 -5.263400428251e+03 1.776773962765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523548. IVT= 144180 IEndB= 144180 NGot= 4160749568 MDV= 3950408633 LenX= 3950408633 LenY= 3950367388 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388122. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.02D-14 1.11D-09 XBig12= 3.38D+02 7.92D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.02D-14 1.11D-09 XBig12= 1.18D+03 7.74D+00. 87 vectors produced by pass 2 Test12= 1.02D-14 1.11D-09 XBig12= 2.07D+00 2.20D-01. 87 vectors produced by pass 3 Test12= 1.02D-14 1.11D-09 XBig12= 2.98D-03 6.15D-03. 67 vectors produced by pass 4 Test12= 1.02D-14 1.11D-09 XBig12= 6.50D-07 7.19D-05. 17 vectors produced by pass 5 Test12= 1.02D-14 1.11D-09 XBig12= 7.39D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.11D-09 XBig12= 2.00D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.382 -0.637 119.357 3.863 2.356 115.259 312.737 -26.294 274.844 7.025 10.849 283.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1247.800S 2017-04-30T05:56:23.000+02:00 -18.86580 -18.86460 -18.86458 -18.86385 -18.86366 -18.86300 -18.82262 -18.78238 -14.27048 -14.26949 -14.26888 -10.10630 -10.05278 -9.98020 -9.97221 -9.95212 -9.90589 -9.90461 -1.18793 -1.17056 -1.16951 -1.02727 -1.02678 -1.02523 -1.02431 -0.95066 -0.86494 -0.76273 -0.73570 -0.69541 -0.69067 -0.65871 -0.64288 -0.57690 -0.56368 -0.55824 -0.55231 -0.52602 -0.51303 -0.51009 -0.50452 -0.49613 -0.49420 -0.49323 -0.47952 -0.46576 -0.43933 -0.42978 -0.42287 -0.40589 -0.39225 -0.38146 -0.36710 -0.36130 -0.35315 -0.33608 -0.33324 -0.33095 -0.32694 -0.32387 -0.32249 -0.30966 -0.30784 -0.30576 -0.29863 -0.29546 -0.29439 -0.27492 -0.25053 -0.18792 -0.18525 -0.17932 -0.06682 -0.03323 -0.02112 -0.01999 0.03799 0.06133 0.06935 0.07826 0.08538 0.08969 0.09690 0.09842 0.10404 0.11792 0.12414 0.12813 0.13435 0.14138 0.16043 0.16437 0.17233 0.17570 0.18031 0.18799 0.19645 0.20288 0.20924 0.21708 0.24228 0.24728 0.25829 0.26056 0.26604 0.27383 0.27590 0.28324 0.30318 0.30861 0.31572 0.32982 0.34779 0.36249 0.36374 0.38180 0.39303 0.41013 0.41988 0.43853 0.44537 0.45470 0.47290 0.47695 0.49598 0.50205 0.51125 0.51328 0.52444 0.53923 0.54699 0.56002 0.57580 0.59230 0.59958 0.61405 0.62815 0.64425 0.66275 0.67365 0.68646 0.70717 0.72462 0.73413 0.75259 0.76560 0.77591 0.79709 0.79978 0.81655 0.82558 0.83213 0.85676 0.86556 0.88964 0.91155 0.92343 0.95246 0.98288 0.98574 1.02069 1.04603 1.05429 1.06162 1.08586 1.10041 1.11484 1.15163 1.17181 1.19518 1.20676 1.23576 1.25521 1.26935 1.29699 1.41050 1.55671 1.57577 1.63817 1.64658 1.67057 1.69144 1.73313 1.76846 22.35510 22.44490 22.46881 22.56972 22.60736 22.61435 22.63391 31.20322 31.23301 31.25266 41.38732 41.40313 41.42828 41.47981 41.48858 41.49990 41.51937 41.53110 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 O O O O O O O O N N N C C C C C C C H H H H H H H H H H H -0.268106 -0.241326 -0.153036 -0.147834 -0.151179 -0.131239 -0.123759 -0.125373 0.099295 0.114335 0.104601 0.285182 -0.399060 -0.533542 0.261705 0.032489 -0.681085 -0.679246 0.276702 0.292538 0.265136 0.299004 0.235340 0.213059 0.233868 0.226733 0.218915 0.252250 0.223636 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 O O O O O O O O N N N C C C C C C C -0.268106 -0.241326 -0.153036 -0.147834 -0.151179 -0.131239 -0.123759 -0.125373 0.099295 0.114335 0.104601 0.285182 0.170179 0.030597 0.261705 0.267829 -0.007426 0.015554 0.00000 2.16673188e+00 7.58899685e-02 9.10896949e-02 1.65381973e+02 -6.37063814e-01 1.19357301e+02 3.86323825e+00 2.35577364e+00 1.15259288e+02 0.0006 0.0008 0.0009 1.0851 5.6338 6.7946 12.2147 23.0555 29.7534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6009 23.0323 29.7169 43.7388 63.0728 65.9747 78.2049 92.2757 132.1555 134.7435 152.9625 167.9432 179.9259 187.2806 227.4742 238.9222 254.3384 264.9040 325.1304 334.6443 344.2053 363.7188 384.0732 421.1289 460.3939 492.1682 559.2223 562.1396 588.2212 642.2566 691.0731 702.2518 723.7169 744.6506 761.6276 775.7545 828.0993 829.7284 888.9200 928.0418 932.9900 944.5653 1044.4319 1056.7395 1096.6466 1135.2969 1157.3734 1160.9409 1162.4258 1164.5572 1186.6804 1196.2677 1220.9177 1276.8408 1302.0129 1328.8656 1335.6328 1367.8692 1383.6185 1399.4227 1422.3570 1428.6906 1439.1229 1449.4885 1453.3458 1457.5544 1465.1713 1472.6206 1486.6478 1627.4967 2992.0819 2995.6162 3021.6212 3030.2599 3034.2917 3084.2330 3087.4420 3095.9857 3100.7069 3102.7523 3106.1713 4.3511 13.4807 5.2774 11.7586 5.4832 5.4223 14.3501 4.9505 3.1506 3.2605 7.5654 11.5690 6.8975 1.0284 1.3020 8.3072 3.8350 3.2650 3.2662 14.7108 8.7702 13.9188 3.5656 3.0892 3.3458 6.1109 2.7503 9.6015 7.8424 7.8486 4.0643 7.1434 10.8337 3.8669 7.1518 5.0548 2.8348 5.7249 2.8659 1.2526 2.8585 1.6218 2.3292 4.9625 1.7831 4.6683 2.4817 3.1650 6.9947 10.7885 1.9205 1.2309 10.4277 1.3624 1.1876 1.4010 1.3833 1.6210 1.2565 1.2287 1.3626 7.1991 6.4598 1.7498 2.1512 1.0522 1.0468 1.0498 1.0490 9.1941 1.0357 1.0360 1.0627 1.0867 1.0610 1.0977 1.0993 1.0988 1.1009 1.1011 1.1007 0.0003 0.0042 0.0027 0.0133 0.0129 0.0139 0.0517 0.0248 0.0324 0.0349 0.1043 0.1923 0.1316 0.0213 0.0397 0.2794 0.1462 0.1350 0.2034 0.9706 0.6122 1.0849 0.3099 0.3228 0.4178 0.8721 0.5068 1.7876 1.5988 1.9075 1.1436 2.0756 3.3432 1.2633 2.4443 1.7923 1.1454 2.3221 1.3342 0.6356 1.4660 0.8525 1.4970 3.2650 1.2635 3.5451 1.9586 2.5133 5.5687 8.6205 1.5935 1.0378 9.1583 1.3086 1.1861 1.4577 1.4540 1.7870 1.4173 1.4177 1.6241 8.6577 7.8826 2.1661 2.6772 1.3170 1.3240 1.3413 1.3660 14.3483 5.4630 5.4776 5.7164 5.8795 5.7554 6.1522 6.1737 6.2051 6.2362 6.2455 6.2572 0.6795 0.0379 0.1071 0.2704 1.4579 1.0695 0.1282 2.6693 0.9816 0.4203 2.7349 2.8345 6.1055 0.0194 1.1177 3.9188 16.8197 1.3231 0.0494 3.0650 0.9140 1.4120 10.4825 2.2829 0.1145 10.8995 1.5386 1.1407 0.8608 5.3124 4.5751 8.7026 67.9752 69.1748 32.1486 11.1834 1.2032 5.2860 7.6754 2.5834 29.6700 5.8601 1.4359 12.0523 183.2669 6.2517 151.4727 230.9840 62.6696 115.8719 2.8806 4.3018 6.8978 153.6396 53.2942 4.9429 3.1564 26.9013 34.7772 16.1963 51.2258 65.4665 174.9873 92.6418 61.6835 7.2059 4.3148 7.3147 20.6040 158.7045 13.2539 18.4223 5.9604 6.4232 10.5760 4.1080 5.4805 44.7462 16.3817 0.5353 31.9463 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.05 0.08 -0.01 0.19 -0.19 0.01 -0.05 -0.06 0.01 -0.06 0.10 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