Gaussian 09 GINC-KIMIK2025 CBGUSER 000230892 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 178.12979999999993 0 1 AuxInfo=1/0/N:13,12,9,7,14,11,6,8,10,2,4,5,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27NNN2N2N2C3CC3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s2s4s6;s7;s3s5s6;s1s3;s1;s9;s4s5;s7;s7;s9;s9;s2;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12542.inp" -scrdir="/scratch/" chk=000230892.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 000230892 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 9 9 9 11 12 12 12 13 13 13 14 6 11 12 7 8 19 10 11 8 14 10 14 8 10 9 15 16 13 17 18 20 21 22 23 24 25 26 27 1.4022 1.4033 1.4636 1.4935 1.3974 1.017 1.3973 1.3546 1.3629 1.3855 1.3774 1.3438 1.4299 1.4555 1.5332 1.1143 1.1171 1.5254 1.1106 1.109 1.0831 1.1054 1.108 1.1057 1.0976 1.0943 1.0972 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 7 7 8 10 8 10 1 1 8 2 2 2 9 9 15 2 2 4 7 7 7 13 13 17 3 3 5 1 1 3 1 1 1 21 21 22 9 9 9 24 24 25 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 12 12 8 19 19 11 14 14 8 10 10 9 15 16 15 16 16 4 6 6 13 17 18 17 18 18 5 6 6 3 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 27 27 106.9395 126.5032 126.4935 118.6304 114.6957 116.6661 105.9953 118.8945 115.0512 136.6503 105.3762 117.9703 110.271 111.1994 107.555 111.1949 110.621 105.8555 119.2937 121.8558 118.7325 113.0552 108.2816 110.335 109.4635 110.2706 105.106 128.5294 109.363 122.1064 112.3221 123.2067 124.4709 110.8719 110.9136 111.0565 107.3006 107.6394 108.9198 111.5568 112.3783 111.0521 107.268 107.0518 107.2566 127.2309 114.9899 117.7747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 6 6 12 12 6 6 6 11 11 11 8 8 8 19 19 19 7 7 19 19 11 11 10 10 14 14 8 8 14 14 10 10 1 1 10 10 1 1 8 8 2 2 2 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 10 10 11 11 8 8 14 14 10 10 14 14 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 10 8 10 3 20 3 20 21 22 23 21 22 23 9 15 16 9 15 16 4 6 4 6 5 6 1 20 2 6 5 27 3 6 4 27 2 4 2 4 3 5 3 5 13 17 18 13 17 18 13 17 18 24 25 26 24 25 26 24 25 26 -179.6248 -0.3256 -2.3882 176.9111 -0.0619 -179.8699 -177.2989 2.8931 -167.9895 -48.8837 72.3862 8.7218 127.8276 -110.9025 177.1307 53.3071 -62.1643 32.6599 -91.1637 153.3649 8.5484 -175.4535 152.334 -31.6679 178.9597 -0.6364 0.4379 -179.757 175.5196 -0.6041 1.4781 -179.3106 -179.2833 0.267 -1.2629 179.545 2.9698 178.9896 -176.2652 -0.2454 0.6021 -179.0249 -179.9425 0.4305 -77.8671 160.6673 46.1395 45.9591 -75.5065 169.9657 163.2824 41.8168 -72.711 -58.1763 62.342 -177.5102 62.6203 -176.8614 -56.7136 177.7817 -61.6999 58.4479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5663 LenP2D= 19236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.68D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00303 0.00387 0.00522 0.00526 0.01303 0.01550 0.01593 0.01640 0.01816 0.01893 0.01955 0.02151 0.02489 0.03445 0.04447 0.04545 0.04795 0.05120 0.05359 0.05472 0.05592 0.07225 0.07437 0.08621 0.09137 0.12478 0.12674 0.15191 0.15933 0.15998 0.16006 0.16017 0.16047 0.16116 0.16145 0.16288 0.21595 0.21917 0.22060 0.22757 0.23552 0.24548 0.25001 0.25075 0.26102 0.27941 0.29469 0.29900 0.32086 0.32204 0.32502 0.32597 0.32816 0.33088 0.33092 0.33261 0.33421 0.34015 0.34204 0.34398 0.34581 0.35689 0.36831 0.40251 0.41524 0.43209 0.44543 0.45260 0.46580 0.47180 0.49279 0.51302 0.53925 0.54483 RFO step: Lambda=-1.81160252D-07. 1 2 3 0.00144445 0.00000119 0.00000000 0.00000086 0.00000048 0.00000048 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 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 2.66099 2.64998 2.77127 2.78714 2.61021 1.92393 2.66246 2.53448 2.58912 2.59840 2.59510 2.56283 2.70297 2.71062 2.91441 2.09816 2.08534 2.92362 2.09074 2.09352 2.05824 2.08273 2.08842 2.08967 2.08960 2.09437 2.08740 2.06820 1.84621 2.24327 2.19370 2.14130 2.05351 2.08139 1.82287 2.07308 1.97417 2.37083 1.84203 2.07033 1.94005 1.92122 1.88365 1.92238 1.93684 1.85763 2.05975 2.16951 2.05390 1.99486 1.87481 1.90881 1.89900 1.92096 1.86008 2.20328 1.92489 2.15500 1.98877 2.11687 2.17754 1.89954 1.94107 1.94295 1.88273 1.88086 1.91463 1.93632 1.96645 1.93385 1.87788 1.88385 1.86171 2.23985 2.00988 2.03344 -3.14145 -0.00176 -0.00150 3.13819 0.00121 -3.14155 -3.13880 0.00163 -3.11983 -1.04810 1.09278 0.01981 2.09154 -2.05076 -2.85572 1.29261 -0.72802 0.41370 -1.72115 2.54140 0.02939 -3.12055 3.04119 -0.10874 3.13578 -0.00109 -0.00008 -3.14046 3.13001 -0.00381 0.00977 -3.13807 -3.13642 -0.00015 -0.00748 3.14044 0.00354 3.13682 -3.13597 -0.00269 0.00182 -3.13520 -3.14129 0.00488 -1.10415 3.07037 1.05820 1.03003 -1.07863 -3.09080 3.08258 0.97392 -1.03825 -0.96470 1.14199 -3.05694 1.13050 -3.04600 -0.96175 -3.12052 -1.01383 1.07042 -0.00006 0.00003 -0.00005 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00009 -0.00006 0.00006 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00005 -0.00003 -0.00001 0.00004 -0.00006 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00007 0.00015 0.00008 0.00002 -0.00009 0.00000 -0.00004 0.00010 0.00001 -0.00006 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00009 0.00000 -0.00010 -0.00006 0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00005 -0.00005 0.00004 -0.00010 0.00009 0.00008 0.00013 -0.00011 -0.00003 -0.00013 0.00014 -0.00007 0.00001 0.00002 0.00005 -0.00005 0.00007 -0.00002 0.00005 -0.00003 -0.00002 0.00002 -0.00002 -0.00005 0.00004 0.00005 -0.00004 -0.00009 0.00000 0.00004 -0.00004 0.00008 0.00003 -0.00003 -0.00002 0.00005 -0.00007 -0.00011 0.00008 0.00003 -0.00005 -0.00007 -0.00019 -0.00021 0.00009 0.00014 0.00005 0.00027 0.00031 0.00022 -0.00070 -0.00051 -0.00060 -0.00052 -0.00033 -0.00042 0.00050 -0.00029 0.00032 -0.00047 -0.00012 -0.00025 0.00019 0.00021 -0.00021 0.00053 -0.00047 0.00045 -0.00011 0.00004 0.00016 -0.00077 0.00039 -0.00040 0.00044 -0.00036 0.00023 0.00010 0.00020 0.00007 -0.00008 -0.00011 -0.00020 -0.00024 -0.00027 -0.00036 -0.00015 -0.00018 -0.00027 -0.00023 -0.00035 -0.00029 -0.00013 -0.00025 -0.00019 -0.00006 -0.00018 -0.00011 -0.00002 0.00006 -0.00012 -0.00024 -0.00010 -0.00003 0.00017 -0.00003 0.00011 -0.00020 -0.00005 0.00014 0.00002 -0.00003 -0.00005 0.00002 -0.00005 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00007 0.00004 -0.00006 0.00002 -0.00001 -0.00007 0.00008 -0.00002 -0.00009 -0.00009 0.00013 0.00000 -0.00002 -0.00005 -0.00008 0.00011 -0.00003 0.00018 0.00022 -0.00016 0.00017 -0.00021 -0.00021 -0.00018 0.00017 0.00001 0.00027 -0.00024 0.00013 -0.00003 -0.00009 -0.00007 0.00003 -0.00009 0.00006 0.00005 0.00000 -0.00005 0.00001 0.00013 0.00006 0.00002 -0.00025 0.00001 0.00025 -0.00004 -0.00013 0.00017 -0.00018 -0.00009 0.00005 0.00010 -0.00014 0.00046 -0.00045 -0.00015 -0.00107 0.00007 0.00047 0.00066 0.00107 -0.00158 -0.00147 -0.00131 -0.00231 -0.00220 -0.00204 0.00236 0.00187 0.00210 0.00278 0.00230 0.00252 -0.00022 -0.00020 -0.00067 -0.00065 0.00005 -0.00064 0.00035 -0.00007 -0.00007 -0.00009 -0.00084 0.00092 -0.00087 -0.00009 0.00091 -0.00087 -0.00025 -0.00023 0.00075 0.00078 0.00069 0.00002 -0.00003 -0.00071 0.00023 0.00026 0.00041 0.00074 0.00078 0.00092 0.00046 0.00049 0.00064 0.00037 0.00073 0.00051 0.00022 0.00058 0.00036 0.00007 0.00044 0.00022 -0.00005 0.00004 -0.00005 -0.00010 -0.00002 -0.00001 0.00008 -0.00003 0.00007 -0.00010 -0.00004 0.00008 -0.00001 0.00000 -0.00002 0.00004 -0.00005 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00003 0.00001 0.00000 -0.00009 0.00006 0.00003 0.00000 -0.00010 0.00003 -0.00007 0.00001 -0.00004 -0.00007 0.00007 0.00000 0.00012 0.00017 -0.00012 0.00007 -0.00012 -0.00013 -0.00004 0.00006 -0.00002 0.00014 -0.00010 0.00006 -0.00002 -0.00007 -0.00002 -0.00001 -0.00002 0.00004 0.00010 -0.00003 -0.00007 0.00002 0.00012 0.00002 0.00006 -0.00020 -0.00002 0.00016 -0.00004 -0.00009 0.00012 -0.00011 -0.00006 0.00002 0.00008 -0.00009 0.00039 -0.00056 -0.00008 -0.00103 0.00002 0.00041 0.00047 0.00086 -0.00148 -0.00133 -0.00126 -0.00204 -0.00188 -0.00182 0.00165 0.00136 0.00150 0.00226 0.00197 0.00210 0.00028 -0.00049 -0.00035 -0.00112 -0.00006 -0.00090 0.00054 0.00014 -0.00028 0.00044 -0.00131 0.00137 -0.00099 -0.00005 0.00107 -0.00164 0.00014 -0.00063 0.00119 0.00042 0.00092 0.00012 0.00016 -0.00064 0.00015 0.00016 0.00021 0.00050 0.00051 0.00056 0.00031 0.00031 0.00037 0.00014 0.00039 0.00023 0.00009 0.00034 0.00018 0.00001 0.00026 0.00010 2.66094 2.65002 2.77121 2.78705 2.61019 1.92392 2.66253 2.53444 2.58918 2.59830 2.59507 2.56291 2.70295 2.71062 2.91440 2.09819 2.08529 2.92360 2.09076 2.09350 2.05823 2.08274 2.08842 2.08970 2.08963 2.09434 2.08741 2.06820 1.84613 2.24333 2.19373 2.14130 2.05341 2.08142 1.82281 2.07309 1.97414 2.37076 1.84210 2.07033 1.94018 1.92138 1.88353 1.92245 1.93672 1.85749 2.05971 2.16957 2.05388 1.99501 1.87471 1.90887 1.89898 1.92089 1.86005 2.20327 1.92487 2.15504 1.98887 2.11684 2.17747 1.89956 1.94119 1.94297 1.88279 1.88066 1.91461 1.93648 1.96641 1.93377 1.87800 1.88374 1.86165 2.23987 2.00996 2.03335 -3.14106 -0.00232 -0.00158 3.13716 0.00123 -3.14115 -3.13833 0.00249 -3.12132 -1.04942 1.09152 0.01777 2.08966 -2.05258 -2.85407 1.29396 -0.72653 0.41596 -1.71919 2.54350 0.02967 -3.12104 3.04084 -0.10986 3.13571 -0.00199 0.00046 -3.14032 3.12973 -0.00336 0.00847 -3.13670 -3.13741 -0.00020 -0.00640 3.13880 0.00368 3.13619 -3.13478 -0.00227 0.00274 -3.13509 -3.14112 0.00424 -1.10400 3.07053 1.05841 1.03054 -1.07812 -3.09024 3.08289 0.97423 -1.03789 -0.96456 1.14238 -3.05671 1.13059 -3.04566 -0.96157 -3.12051 -1.01357 1.07052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000022 0.005263 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.209626e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 9 9 9 11 12 12 12 13 13 13 14 6 11 12 7 8 19 10 11 8 14 10 14 8 10 9 15 16 13 17 18 20 21 22 23 24 25 26 27 1.4081 1.4023 1.4665 1.4749 1.3813 1.0181 1.4089 1.3412 1.3701 1.375 1.3733 1.3562 1.4303 1.4344 1.5422 1.1103 1.1035 1.5471 1.1064 1.1078 1.0892 1.1021 1.1051 1.1058 1.1058 1.1083 1.1046 1.0944 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 6 6 11 7 7 8 10 8 10 1 1 8 2 2 2 9 9 15 2 2 4 7 7 7 13 13 17 3 3 5 1 1 3 1 1 1 21 21 22 9 9 9 24 24 25 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 12 12 8 19 19 11 14 14 8 10 10 9 15 16 15 16 16 4 6 6 13 17 18 17 18 18 5 6 6 3 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 27 27 105.7801 128.5299 125.6899 122.6877 117.6574 119.2547 104.443 118.7787 113.1118 135.8385 105.5403 118.6212 111.1569 110.0776 107.9252 110.1441 110.9726 106.4341 118.015 124.3038 117.6796 114.2972 107.4186 109.3667 108.8046 110.0626 106.5745 126.2387 110.2881 123.4725 113.9484 121.2877 124.7638 108.8358 111.2151 111.323 107.8722 107.7652 109.7001 110.943 112.669 110.8017 107.5943 107.9366 106.6681 128.3341 115.1577 116.5074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 6 6 12 12 6 6 6 11 11 11 8 8 8 19 19 19 7 7 19 19 11 11 10 10 14 14 8 8 14 14 10 10 1 1 10 10 1 1 8 8 2 2 2 15 15 15 16 16 16 7 7 7 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 6 6 6 6 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 10 10 11 11 8 8 14 14 10 10 14 14 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 8 10 8 10 3 20 3 20 21 22 23 21 22 23 9 15 16 9 15 16 4 6 4 6 5 6 1 20 2 6 5 27 3 6 4 27 2 4 2 4 3 5 3 5 13 17 18 13 17 18 13 17 18 24 25 26 24 25 26 24 25 -179.9918 -0.1007 -0.0861 179.805 0.0692 -179.9976 -179.84 0.0932 -178.7533 -60.0516 62.6116 1.1349 119.8367 -117.5001 -163.6209 74.0609 -41.7128 23.7033 -98.6149 145.6115 1.6838 -178.7941 174.2474 -6.2305 179.6667 -0.0624 -0.0045 -179.935 179.3362 -0.218 0.56 -179.7981 -179.7038 -0.0085 -0.4283 179.9339 0.2028 179.7264 -179.6776 -0.154 0.104 -179.634 -179.9824 0.2795 -63.263 175.9194 60.6304 59.0166 -61.801 -177.09 176.6191 55.8015 -59.4875 -55.273 65.4314 -175.1499 64.7729 -174.5227 -55.104 -178.7926 -58.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 178.12979999999993 AuxInfo=1/0/N:13,12,9,7,14,11,6,8,10,2,4,5,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27NNN2N2N2C3CC3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s2s4s6;s7;s3s5s6;s1s3;s1;s9;s4s5;s7;s7;s9;s9;s2;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195356 0.000000 2.290896 4.798272 0.000000 3.780670 2.381935 4.150899 0.000000 3.590823 4.255060 2.499437 2.445045 0.000000 1.402169 2.471069 2.327995 2.403203 2.479300 0.000000 4.677160 1.493518 6.122768 2.788730 5.119352 3.819819 0.000000 2.631803 1.397371 3.656094 1.362852 2.859869 1.429852 2.486614 0.000000 5.505583 2.483561 7.275450 4.303236 6.564218 4.949660 1.533220 3.788896 0.000000 2.273109 3.772148 1.397259 2.769160 1.377380 1.455550 4.955047 2.472922 6.237626 0.000000 1.403277 4.500752 1.354632 4.563901 3.545654 2.254296 5.953504 3.677977 6.878748 2.197839 0.000000 1.463570 3.254468 3.697893 4.649858 4.967167 2.559230 4.687480 3.318590 5.109385 3.704055 2.560105 0.000000 5.795907 3.180960 7.676636 5.078121 7.192633 5.425825 2.551389 4.434814 1.525440 6.751245 7.163295 5.240112 0.000000 4.081146 3.644331 3.643048 1.385523 1.343756 2.720030 4.173748 2.366823 5.688042 2.295707 4.444736 5.256980 6.419867 0.000000 5.092413 2.162408 6.319179 2.744767 5.084522 4.115641 1.114340 2.765043 2.197253 5.090601 6.284322 5.257179 2.727742 4.048082 0.000000 5.131309 2.117741 6.344180 2.703254 5.069862 4.139537 1.117055 2.769254 2.192018 5.102108 6.320776 5.287273 3.499235 4.004917 1.780378 0.000000 6.526771 3.408579 8.191476 4.873677 7.249563 5.867693 2.156941 4.606143 1.110572 7.076113 7.880062 6.184350 2.165482 6.241767 2.619516 2.395280 0.000000 5.345507 2.638118 7.258841 4.709520 6.810182 4.985347 2.182330 4.001301 1.109047 6.337904 6.730460 4.763427 2.174673 6.058219 3.110965 2.621785 1.762191 0.000000 2.983950 1.016974 4.919452 3.241211 4.829980 2.688128 2.129318 2.064564 2.585597 4.111288 4.368495 2.663061 2.859577 4.409318 2.713084 2.972168 3.661624 2.610148 0.000000 2.192543 5.387216 2.160821 5.637649 4.558392 3.291780 6.866889 4.694607 7.668720 3.245838 1.083149 2.880097 7.863827 5.516564 7.235464 7.277922 8.703094 7.437597 5.122321 0.000000 2.125280 4.341509 4.011697 5.669289 5.698922 3.443660 5.763082 4.367320 6.089694 4.359725 2.698664 1.105421 6.164235 6.156000 6.356903 6.337413 7.160188 5.643924 3.727872 2.582593 0.000000 2.127790 2.878621 4.321316 4.567857 5.247394 2.839132 4.219340 3.243723 4.499597 4.110755 3.321441 1.108021 4.850480 5.342024 4.983297 4.712665 5.522226 3.975860 2.366997 3.720198 1.782739 0.000000 2.127773 3.235375 4.297257 4.829466 5.386212 2.982265 4.533630 3.500818 4.813202 4.197299 3.230052 1.105687 4.635735 5.556870 4.965821 5.327440 5.921880 4.603595 2.411988 3.540553 1.784726 1.801314 0.000000 6.274968 3.633652 7.964865 5.119231 7.261672 5.758793 2.812507 4.692976 2.182220 6.966891 7.582401 5.898263 1.097607 6.409461 2.536379 3.744780 2.537664 3.097856 3.446108 8.336492 6.866352 5.641440 5.227421 0.000000 5.054955 2.948610 7.026628 4.993322 6.852877 4.882346 2.855352 4.129138 2.189834 6.243016 6.399810 4.398032 1.094255 6.261598 3.063744 3.918099 3.095463 2.553355 2.317564 7.022323 5.275188 4.152665 3.674457 1.764989 0.000000 6.645081 4.142775 8.632368 6.131951 8.251271 6.396482 3.503652 5.455489 2.175604 7.761687 8.026396 5.915399 1.097196 7.486348 3.752039 4.332425 2.492067 2.514655 3.747177 8.655065 6.741682 5.455129 5.287798 1.764897 1.764528 0.000000 5.183446 4.484504 4.575998 2.104443 2.098773 3.822252 4.726875 3.333330 6.258476 3.302330 5.488751 6.351088 7.042960 1.103345 4.466756 4.399995 6.657336 6.718373 5.321016 6.547283 7.257335 6.394810 6.625117 6.920997 7.010904 8.104695 0.000000 1.1526471 0.4536395 0.3363439 -9.99499 -9.97492 -9.97015 -9.96195 -9.95583 -9.95424 -9.93534 -9.91042 -9.89857 -0.95741 -0.90307 -0.86824 -0.83044 -0.79047 -0.72906 -0.70919 -0.67730 -0.63435 -0.60773 -0.58124 -0.55133 -0.54223 -0.50897 -0.49259 -0.46818 -0.45174 -0.44615 -0.42121 -0.41663 -0.40547 -0.39463 -0.39185 -0.38239 -0.37673 -0.37181 -0.34505 -0.32299 -0.31386 -0.30978 -0.30112 -0.24985 -0.24252 -0.23455 -0.21984 -0.19603 -0.19133 -0.06589 -0.04192 -0.00184 0.02339 0.05422 0.07412 0.08208 0.09394 0.09522 0.09892 0.10157 0.11352 0.11892 0.13240 0.14291 0.14858 0.15279 0.16347 0.16685 0.17362 0.18409 0.18960 0.19544 0.20656 0.21701 0.22806 0.23497 0.23871 0.24939 0.25583 0.26373 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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 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 -14.08380 -14.03178 -13.99711 -13.99418 -13.99037 -9.99499 -9.97492 -9.97015 -9.96195 -9.95583 -9.95424 -9.93534 -9.91042 -9.89857 -0.95741 -0.90307 -0.86824 -0.83044 -0.79047 -0.72906 -0.70919 -0.67730 -0.63435 -0.60773 -0.58124 -0.55133 -0.54223 -0.50897 -0.49259 -0.46818 -0.45174 -0.44615 -0.42121 -0.41663 -0.40547 -0.39463 -0.39185 -0.38239 -0.37673 -0.37181 -0.34505 -0.32299 -0.31386 -0.30978 -0.30112 -0.24985 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15920 0.83103 0.82841 0.70070 0.98247 0.96989 1.13194 0.07473 0.06456 0.40967 1.15922 0.83103 0.82558 0.75876 0.93989 0.97061 1.17854 0.09787 0.15024 0.47018 1.15984 0.83025 0.89321 0.76393 1.12973 0.89893 0.87045 0.28712 -0.08544 0.28890 1.15971 0.83037 0.88171 0.74145 1.07384 0.97826 0.88811 0.14198 0.04698 0.31938 1.15976 0.83033 0.89104 0.73231 1.10972 0.95932 0.85986 0.15911 -0.02165 0.28488 1.17421 0.81404 0.74904 0.35036 0.94534 0.80589 0.87638 -0.00547 -0.04257 0.23331 1.17434 0.81427 0.73424 0.62085 0.79276 0.86983 0.95796 0.03088 0.09018 0.21914 1.17437 0.81409 0.77314 0.24123 0.87322 0.89138 0.79891 0.02053 0.03361 0.19300 1.17426 0.81427 0.72207 0.62425 0.88552 0.89755 0.88719 0.13761 0.16046 0.11782 1.17434 0.81411 0.76944 0.36584 0.86340 0.88983 0.82124 0.19025 -0.01761 0.22485 1.17443 0.81419 0.78047 0.42966 0.79398 0.95173 0.81593 0.10512 0.14264 0.22268 1.17421 0.81443 0.73262 0.71972 0.88535 0.85701 0.95863 0.16387 0.14940 0.19826 1.17422 0.81438 0.72725 0.66791 0.91779 0.91314 0.88981 0.21566 0.19833 0.15752 1.17446 0.81427 0.78015 0.47985 0.83528 0.96162 0.75996 0.21053 0.15506 0.21691 0.50886 0.26972 0.50819 0.24818 0.51129 0.27274 0.51182 0.27756 0.50481 0.19770 0.51266 0.22031 0.50767 0.24890 0.50711 0.23537 0.51095 0.25240 0.51294 0.25962 0.51784 0.29218 0.51360 0.25646 0.51163 0.24806 6.3966 -5.9788 -0.2874 8.7605 -95.1862 -72.7856 -85.0889 6.4739 2.2113 0.5364 -10.8327 11.5680 -0.7353 6.4739 2.2113 0.5364 77.4693 -21.5317 -0.2159 -23.7456 -17.4041 -6.6144 -9.4524 5.7652 -4.3771 -0.5563 -3223.2632 -1047.7152 -169.2175 67.5930 2.3458 26.9111 0.9176 -11.1870 -11.5025 -689.1968 -546.7130 -232.1333 -6.7097 -1.0742 -5.6999 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 0 178.12979999999993 AuxInfo=1/0/N:13,12,9,7,14,11,6,8,10,2,4,5,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27NNN2N2N2C3CC3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s2s4s6;s7;s3s5s6;s1s3;s1;s9;s4s5;s7;s7;s9;s9;s2;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.222946 0.000000 2.300457 4.819306 0.000000 3.779256 2.358573 4.150957 0.000000 3.586212 4.258589 2.481620 2.458285 0.000000 1.408137 2.486105 2.333240 2.396615 2.473098 0.000000 4.694601 1.474893 6.153594 2.821742 5.162862 3.843613 0.000000 2.630310 1.381266 3.666525 1.370101 2.879076 1.430349 2.506719 0.000000 5.511424 2.489128 7.281426 4.306225 6.572284 4.955398 1.542242 3.787201 0.000000 2.263323 3.761229 1.408911 2.754280 1.373270 1.434396 4.966001 2.463529 6.219937 0.000000 1.402309 4.515799 1.341187 4.542671 3.509995 2.241275 5.963598 3.664844 6.875319 2.174031 0.000000 1.466491 3.338345 3.700478 4.685358 4.981391 2.589623 4.742675 3.351142 5.166503 3.703893 2.552753 0.000000 5.639387 3.079847 7.646422 5.219432 7.306547 5.382934 2.595309 4.444481 1.547114 6.751337 7.035547 4.981020 0.000000 4.065411 3.614617 3.630618 1.375015 1.356190 2.697212 4.196479 2.362578 5.675377 2.277546 4.407550 5.268872 6.563623 0.000000 5.156182 2.128941 6.483242 3.016367 5.347255 4.248527 1.110296 2.922936 2.188761 5.265236 6.370177 5.269029 2.849790 4.319949 0.000000 5.111552 2.096402 6.275835 2.547333 4.953961 4.076727 1.103515 2.680978 2.194207 4.993277 6.270852 5.369378 3.546179 3.844729 1.773067 0.000000 6.550520 3.419157 8.210606 4.876509 7.264155 5.884808 2.150379 4.612283 1.106372 7.068813 7.893152 6.266038 2.172813 6.232082 2.499928 2.469622 0.000000 5.453495 2.745407 7.258382 4.575525 6.695978 5.004523 2.176923 3.968473 1.107844 6.272440 6.796928 5.043458 2.190164 5.886550 3.099708 2.524213 1.775010 0.000000 2.970402 1.018099 4.939785 3.279052 4.870260 2.703189 2.146126 2.078193 2.603314 4.116531 4.360660 2.656477 2.730086 4.433709 2.757703 2.951124 3.672224 2.753417 0.000000 2.176969 5.399200 2.156606 5.619832 4.532829 3.278991 6.869091 4.679077 7.656609 3.233676 1.089174 2.835477 7.679170 5.487979 7.291946 7.239658 8.711106 7.528969 5.095732 0.000000 2.099749 4.439993 3.957539 5.690850 5.671165 3.447652 5.835896 4.390832 6.181292 4.320882 2.642253 1.102135 5.882747 6.141332 6.351544 6.462134 7.286498 6.003473 3.728213 2.472029 0.000000 2.131874 3.143076 4.321358 4.740448 5.340457 2.944302 4.436331 3.408682 4.640415 4.160001 3.276091 1.105142 4.574311 5.467409 5.154241 4.999625 5.737845 4.314660 2.412845 3.598027 1.784278 0.000000 2.133719 3.185028 4.317375 4.771888 5.356936 2.961372 4.468186 3.439339 4.831696 4.169397 3.264982 1.105807 4.387248 5.494412 4.818500 5.270543 5.910390 4.912331 2.387782 3.576558 1.783601 1.807778 0.000000 5.987451 3.423600 7.885811 5.334018 7.433212 5.653676 2.833565 4.679666 2.199835 6.955797 7.343612 5.428313 1.105770 6.649559 2.639259 3.835320 2.554757 3.113166 3.192112 8.013063 6.333654 5.222816 4.676642 0.000000 4.858312 2.858896 6.995169 5.172781 6.995726 4.840951 2.938088 4.160151 2.223411 6.257766 6.245958 4.027297 1.108293 6.442436 3.303457 3.946985 3.115785 2.558587 2.175039 6.794347 4.860620 3.655785 3.403599 1.786597 0.000000 6.541672 4.095855 8.622233 6.246776 8.349601 6.380236 3.544008 5.474739 2.197163 7.769036 7.941505 5.740887 1.104605 7.600700 3.834170 4.372872 2.489477 2.549100 3.687707 8.519731 6.554340 5.226038 5.172222 1.787512 1.775034 0.000000 5.158291 4.447962 4.546642 2.089967 2.088532 3.791021 4.751430 3.324465 6.246812 3.272704 5.438153 6.356664 7.244898 1.094446 4.765775 4.226050 6.646392 6.501347 5.346843 6.506045 7.235741 6.522844 6.552084 7.270689 7.252124 8.264151 0.000000 1.1497240 0.4585551 0.3336249 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5669 LenP2D= 19224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.60D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -623.464790065992 -623.456419466760 0.008370599233 -623.608112683424 -0.151693216664 -623.636433387121 -0.028320703697 -623.679317094393 -0.042883707272 -623.682179715623 -0.002862621230 -623.682549870649 -0.000370155026 -623.682626331472 -0.000076460823 -623.682632070189 -0.000005738716 -623.682597646042 0.000034424147 -623.682597692619 -0.000000046577 -623.682597906076 -0.000000213456 -623.682597987725 -0.000000081649 -623.682597995854 -0.000000008129 -623.682597996506 -0.000000000651 -623.682597996569 -0.000000000064 -623.682597996588 -0.000000000019 -623.682597997 17 6.207673244714e+02 -3.190450817653e+03 1.076127015212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.51662784e+00 -2.35225692e+00 -1.13059507e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001755351 -0.003376503 -0.003019116 0.004551671 0.017300990 0.009366937 -0.007708346 -0.008002381 -0.000514001 -0.001498026 0.003819546 -0.001228164 -0.013646238 -0.004401085 0.000063342 -0.015560976 0.010389423 0.002868455 -0.005819415 0.005552118 -0.011631140 -0.000029189 -0.009881874 -0.005088224 0.004508485 0.005463978 -0.007272944 0.020732656 -0.005500432 -0.000154885 0.002103823 0.022941681 0.001756476 0.004717592 -0.005049457 -0.002360371 0.006105263 -0.002128112 0.002946093 0.010798169 -0.000598207 0.000456470 -0.000643941 -0.002604625 -0.002142532 -0.000597919 -0.005666984 0.005881023 -0.001653535 -0.000823091 0.002236869 -0.001972114 0.000856456 0.000047369 0.000318085 -0.005284980 -0.000757038 -0.000247227 -0.003660463 -0.000326515 -0.001617572 0.003167010 0.001325626 -0.002295565 0.000256241 0.001718456 0.000219719 -0.000734478 0.000575920 -0.000111318 0.004016173 0.003450912 -0.005703495 -0.006320113 0.002612692 0.004036901 -0.003539199 -0.000668192 -0.000742840 -0.006191634 -0.000143519 0.022941681 0.006198435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -623.687617323055 -623.687659860451 -0.000042537396 -623.687603625808 0.000056234642 -623.687601067060 0.000002558748 -623.687604195186 -0.000003128126 -623.687604220831 -0.000000025646 -623.687604254659 -0.000000033827 -623.687604257332 -0.000000002674 -623.687604257694 -0.000000000362 -623.687604257717 -0.000000000023 -623.687604257725 -0.000000000008 -623.687604258 11 6.207924385586e+02 -3.190695799588e+03 1.076229499646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 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 -14.080037 -14.033684 -13.995299 -13.991537 -13.986732 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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 1 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15920 0.83103 0.82711 0.70305 0.97887 0.96419 1.14061 0.07378 0.06661 0.41790 1.15909 0.83119 0.81602 0.73339 0.94974 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-48.3906 39.7373 16.6903 -36.4612 18.3605 -697.3356 -539.1471 -236.5215 9.9660 -14.8513 -3.2760 0 -623.6876043 5.814E-9 4.848E-5 -7.9719577,8.244745,-0.2727874,4.5349676,-0.2119915,0.111746 C01 [X(C9H13N5)] 2.7376807 -2.3799203 0.0684368 @ 0.000092971 -0.000013144 0.000041097 0.000003864 0.000048352 -0.000050241 -0.000032216 -0.000045421 0.000044141 -0.000093734 0.000087707 -0.000051757 -0.000054656 -0.000083229 -0.000041273 -0.000002436 -0.000066290 0.000024756 0.000002163 -0.000077379 -0.000017467 -0.000007941 -0.000102446 0.000044457 -0.000048203 -0.000024425 0.000034963 -0.000023700 0.000106181 -0.000087012 0.000000513 0.000050700 -0.000044316 -0.000061619 0.000101248 -0.000042589 -0.000059280 0.000018605 -0.000022762 0.000171736 -0.000003904 0.000159532 0.000002988 0.000029040 -0.000001616 0.000003543 0.000001385 0.000023163 0.000005592 0.000017538 -0.000017633 0.000015438 -0.000003616 0.000002759 0.000018907 0.000006444 0.000028430 -0.000009242 0.000011743 0.000011464 0.000015197 -0.000015203 0.000003920 0.000003598 -0.000016895 -0.000001250 0.000013564 -0.000023646 0.000011758 0.000030281 -0.000013606 0.000017143 0.000015673 0.000010685 -0.000022934 0.000019622 0.000003315 0.000010128 -0.000022624 -0.000003738 -0.000056862 178.12979999999993 AuxInfo=1/0/N:13,12,9,7,14,11,6,8,10,2,4,5,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27NNN2N2N2C3CC3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s2s4s6;s7;s3s5s6;s1s3;s1;s9;s4s5;s7;s7;s9;s9;s2;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000230892 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.12979999999993 0 1 AuxInfo=1/0/N:13,12,9,7,14,11,6,8,10,2,4,5,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27NNN2N2N2C3CC3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s2s4s6;s7;s3s5s6;s1s3;s1;s9;s4s5;s7;s7;s9;s9;s2;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9470.inp" -scrdir="/scratch/" chk=000230892-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230892 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000173 0.000050 0.102634 0.033151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.178983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.9862041534 166 388 166 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 178.12979999999993 AuxInfo=1/0/N:13,12,9,7,14,11,6,8,10,2,4,5,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27NNN2N2N2C3CC3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s2s4s6;s7;s3s5s6;s1s3;s1;s9;s4s5;s7;s7;s9;s9;s2;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.222947 0.000000 2.300457 4.819307 0.000000 3.779257 2.358574 4.150957 0.000000 3.586213 4.258589 2.481621 2.458284 0.000000 1.408137 2.486105 2.333241 2.396615 2.473099 0.000000 4.694602 1.474892 6.153595 2.821743 5.162863 3.843612 0.000000 2.630311 1.381266 3.666526 1.370101 2.879077 1.430349 2.506719 0.000000 5.511424 2.489128 7.281426 4.306225 6.572284 4.955398 1.542242 3.787200 0.000000 2.263323 3.761229 1.408911 2.754280 1.373271 1.434397 4.966002 2.463530 6.219937 0.000000 1.402309 4.515800 1.341187 4.542671 3.509996 2.241275 5.963599 3.664845 6.875320 2.174031 0.000000 1.466491 3.338345 3.700478 4.685358 4.981392 2.589623 4.742674 3.351142 5.166503 3.703893 2.552754 0.000000 5.639387 3.079847 7.646423 5.219432 7.306548 5.382934 2.595309 4.444480 1.547114 6.751338 7.035548 4.981021 0.000000 4.065411 3.614617 3.630619 1.375015 1.356190 2.697213 4.196479 2.362578 5.675377 2.277547 4.407551 5.268872 6.563623 0.000000 5.156183 2.128941 6.483243 3.016368 5.347255 4.248527 1.110296 2.922935 2.188761 5.265236 6.370178 5.269029 2.849790 4.319949 0.000000 5.111553 2.096402 6.275836 2.547333 4.953962 4.076727 1.103516 2.680978 2.194207 4.993277 6.270853 5.369378 3.546179 3.844729 1.773067 0.000000 6.550520 3.419156 8.210606 4.876509 7.264154 5.884807 2.150378 4.612282 1.106371 7.068813 7.893152 6.266038 2.172812 6.232081 2.499928 2.469622 0.000000 5.453495 2.745407 7.258383 4.575526 6.695978 5.004522 2.176923 3.968473 1.107845 6.272440 6.796929 5.043457 2.190164 5.886550 3.099708 2.524213 1.775010 0.000000 2.970403 1.018100 4.939785 3.279053 4.870261 2.703189 2.146126 2.078194 2.603314 4.116532 4.360661 2.656477 2.730086 4.433709 2.757703 2.951125 3.672224 2.753417 0.000000 2.176969 5.399200 2.156606 5.619832 4.532830 3.278991 6.869091 4.679078 7.656609 3.233676 1.089174 2.835477 7.679170 5.487979 7.291946 7.239658 8.711105 7.528969 5.095732 0.000000 2.099749 4.439994 3.957539 5.690851 5.671165 3.447652 5.835896 4.390833 6.181292 4.320882 2.642253 1.102135 5.882748 6.141332 6.351544 6.462135 7.286498 6.003473 3.728213 2.472029 0.000000 2.131873 3.143076 4.321357 4.740448 5.340456 2.944301 4.436331 3.408682 4.640415 4.160000 3.276091 1.105141 4.574311 5.467409 5.154241 4.999626 5.737845 4.314659 2.412844 3.598026 1.784278 0.000000 2.133718 3.185028 4.317375 4.771888 5.356936 2.961371 4.468185 3.439339 4.831696 4.169396 3.264982 1.105807 4.387248 5.494412 4.818500 5.270543 5.910389 4.912331 2.387782 3.576558 1.783602 1.807779 0.000000 5.987450 3.423599 7.885811 5.334018 7.433211 5.653675 2.833564 4.679665 2.199834 6.955797 7.343612 5.428312 1.105770 6.649558 2.639259 3.835320 2.554756 3.113166 3.192111 8.013063 6.333654 5.222815 4.676641 0.000000 4.858312 2.858895 6.995169 5.172781 6.995725 4.840950 2.938087 4.160150 2.223410 6.257766 6.245959 4.027297 1.108293 6.442436 3.303457 3.946984 3.115785 2.558586 2.175038 6.794347 4.860621 3.655785 3.403599 1.786596 0.000000 6.541673 4.095854 8.622233 6.246776 8.349601 6.380235 3.544008 5.474739 2.197163 7.769036 7.941506 5.740886 1.104604 7.600699 3.834169 4.372872 2.489476 2.549100 3.687707 8.519731 6.554341 5.226038 5.172222 1.787511 1.775034 0.000000 5.158292 4.447963 4.546643 2.089967 2.088532 3.791022 4.751431 3.324466 6.246812 3.272705 5.438154 6.356665 7.244899 1.094446 4.765776 4.226051 6.646392 6.501347 5.346844 6.506046 7.235742 6.522844 6.552084 7.270690 7.252125 8.264151 0.000000 C9H13N5 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 0 178.12979999999993 AuxInfo=1/0/N:13,12,9,7,14,11,6,8,10,2,4,5,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27NNN2N2N2C3CC3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s2s4s6;s7;s3s5s6;s1s3;s1;s9;s4s5;s7;s7;s9;s9;s2;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1497238 0.4585551 0.3336249 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= 6105 NPrTT= 31209 LenC2= 5669 LenP2D= 19224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.60D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -623.473528742927 -623.460961356614 0.012567386313 -623.611100562147 -0.150139205533 -623.645143677028 -0.034043114881 -623.683835420215 -0.038691743187 -623.687130855407 -0.003295435193 -623.687555960539 -0.000425105131 -623.687625981866 -0.000070021327 -623.687631471623 -0.000005489757 -623.687605521981 0.000025949642 -623.687605587703 -0.000000065722 -623.687605729021 -0.000000141317 -623.687605779287 -0.000000050266 -623.687605788324 -0.000000009037 -623.687605788770 -0.000000000446 -623.687605788848 -0.000000000078 -623.687605788838 0.000000000010 -623.687605789 17 6.207924389404e+02 -3.190695657938e+03 1.076229409056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407262. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 3.81D+02 1.21D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 2.15D+02 2.34D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 1.10D+00 1.14D-01. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 6.33D-04 1.99D-03. 50 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 8.64D-08 3.08D-05. 9 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 7.33D-12 2.67D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 9.14D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 385 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.918 -1.198 151.286 0.393 1.070 72.171 334.116 6.504 296.025 2.375 4.617 114.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1151.300S 2017-12-14T13:28:55.000+01:00 -14.08004 -14.03369 -13.99530 -13.99153 -13.98673 -9.99615 -9.97182 -9.97176 -9.95784 -9.95436 -9.94963 -9.93754 -9.91454 -9.90659 -0.95637 -0.90281 -0.86793 -0.83040 -0.78911 -0.72928 -0.70990 -0.67583 -0.63808 -0.60709 -0.58044 -0.55344 -0.54539 -0.51149 -0.48973 -0.46472 -0.45113 -0.44768 -0.42371 -0.41303 -0.40823 -0.39580 -0.39189 -0.38911 -0.37804 -0.36539 -0.34569 -0.32534 -0.31762 -0.31477 -0.30021 -0.24814 -0.24175 -0.23489 -0.22035 -0.19279 -0.19048 -0.06024 -0.03767 0.00116 0.01697 0.05173 0.07556 0.08306 0.09321 0.09419 0.09906 0.10960 0.11201 0.11984 0.13814 0.14856 0.15001 0.15329 0.15809 0.16367 0.17235 0.17799 0.18542 0.19117 0.20507 0.21170 0.23210 0.23620 0.24503 0.24842 0.25393 0.26022 0.27126 0.27565 0.27813 0.28897 0.29854 0.30567 0.31100 0.31748 0.32292 0.33071 0.33818 0.35298 0.36699 0.37161 0.37619 0.38262 0.40522 0.41081 0.41690 0.42734 0.44124 0.45271 0.49620 0.49928 0.51288 0.52681 0.55899 0.56567 0.57547 0.60456 0.60846 0.63944 0.65199 0.65785 0.66097 0.70825 0.72840 0.73759 0.77793 0.81109 0.81541 0.83271 0.85251 0.86241 0.87601 0.93157 0.93457 0.94619 0.96193 0.97457 1.02056 1.02862 1.04377 1.05619 1.06723 1.08062 1.10246 1.11783 1.12605 1.14636 1.16489 1.20607 1.24657 1.29642 1.32222 1.39265 1.40360 1.44483 1.49906 1.55348 22.34708 22.45287 22.48802 22.50022 22.51394 22.58581 22.59708 22.63517 22.69633 31.47130 31.49189 31.51246 31.55704 31.57782 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 N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.162313 -0.399649 -0.032568 -0.074874 0.027373 0.117808 -0.312234 0.208332 -0.407691 -0.103480 -0.234487 -0.643787 -0.673471 -0.394338 0.219111 0.256897 0.213924 0.213466 0.311047 0.259417 0.242616 0.245571 0.240385 0.224853 0.185102 0.231025 0.241967 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 N N N N N C C C C C C C C C -0.162313 -0.088601 -0.032568 -0.074874 0.027373 0.117808 0.163774 0.208332 0.019698 -0.103480 0.024930 0.084784 -0.032492 -0.152372 0.00000 2.69474918e+00 2.42811737e+00 7.68482125e-02 1.73917559e+02 -1.19830324e+00 1.51285552e+02 3.92717316e-01 1.06965973e+00 7.21712517e+01 -9.3794 -7.3416 -0.0007 -0.0005 0.0005 5.0812 26.1044 58.7579 80.3078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2185 58.6565 80.2529 95.9460 149.2899 156.1532 205.7198 208.5227 227.2048 249.0143 278.3597 311.5256 354.0212 390.5795 424.3115 517.6710 532.8304 564.4668 592.0429 600.1519 668.3587 710.3682 741.7149 765.5696 784.8241 820.0790 844.3827 872.5995 888.6513 930.8179 965.0692 1018.8966 1048.7731 1057.2647 1090.3923 1118.4444 1132.4826 1149.6583 1196.9189 1227.8201 1236.4880 1267.6162 1287.1771 1293.7080 1318.0530 1333.2404 1345.0996 1357.4563 1366.5273 1393.3073 1409.6592 1426.4791 1446.2553 1463.3293 1467.8780 1474.3184 1479.1604 1488.4219 1490.6145 1494.6257 1520.5094 1600.3603 2963.0453 2968.1295 2978.8975 2989.8789 3037.4651 3060.9731 3062.6666 3064.0931 3082.3880 3101.5095 3158.9854 3219.4030 3593.1062 3.0826 2.7836 3.4724 2.8394 1.8950 1.3047 2.5675 2.1412 3.4167 3.4594 2.0213 5.0233 2.9438 1.2462 2.3336 4.1370 9.7943 4.1215 6.6710 4.0471 8.7746 4.1787 3.4606 1.7148 4.4449 1.7796 5.9516 2.7349 1.2909 1.4287 2.5232 2.6741 3.1425 2.1649 2.6151 1.3080 1.8874 2.6843 2.3432 1.5380 1.6118 1.6358 2.5012 4.8722 3.0446 1.5143 1.4852 1.8116 5.7609 1.2210 2.9809 2.0469 1.4754 1.1814 1.6022 1.0446 1.0750 1.1550 1.0715 1.0760 5.4115 7.1160 1.0696 1.0387 1.0353 1.0614 1.0969 1.0933 1.1025 1.0994 1.1001 1.0984 1.0917 1.0981 1.0766 0.0010 0.0056 0.0132 0.0154 0.0249 0.0187 0.0640 0.0549 0.1039 0.1264 0.0923 0.2872 0.2174 0.1120 0.2475 0.6532 1.6383 0.7737 1.3777 0.8588 2.3094 1.2424 1.1217 0.5922 1.6131 0.7051 2.5001 1.2269 0.6006 0.7293 1.3846 1.6356 2.0365 1.4258 1.8319 0.9640 1.4262 2.0903 1.9778 1.3661 1.4520 1.5486 2.4416 4.8045 3.1163 1.5859 1.5832 1.9669 6.3383 1.3966 3.4900 2.4540 1.8183 1.4905 2.0339 1.3378 1.3857 1.5076 1.4027 1.4162 7.3713 10.7380 5.5328 5.3912 5.4127 5.5905 5.9629 6.0353 6.0932 6.0815 6.1583 6.2251 6.4188 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