Gaussian 09 GINC-KIMIK2073 CBGUSER 000206692 EM64L-G09RevD.01 14-Nov-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 138.1057 0 1 AuxInfo=1/0/N:8,7,10,11,9,6,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.2/rA:26NNN2C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s5;s6;s1;s2;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31129.inp" -scrdir="/scratch/" chk=000206692.chk nprocshared=4 mem=3GB #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 000206692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 5 9 4 10 11 6 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.3634 1.3966 1.4684 1.4356 1.4949 1.4962 1.3707 1.4124 1.4395 1.4753 1.4774 1.0993 1.1046 1.1007 1.1001 1.1026 1.0997 1.1088 1.1043 1.1038 1.1015 1.1008 1.1027 1.0987 1.1027 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 10 1 2 2 5 1 1 4 3 3 4 5 5 5 12 12 13 6 6 6 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 9 9 10 11 11 6 5 6 6 4 7 7 4 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.3455 120.298 127.3552 111.4385 110.8023 111.1604 106.2816 131.3242 122.6027 106.0724 105.6309 123.8492 130.5195 109.6695 122.7088 127.6208 112.433 110.6784 111.4458 106.9995 107.759 107.2732 111.1338 110.6945 111.6914 107.658 107.3446 108.1468 110.3051 110.733 110.6651 107.8719 108.0848 109.0948 114.7898 108.6679 108.6314 108.7461 108.229 107.5477 114.8738 108.5996 108.6795 108.1307 108.7899 107.5322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 3 3 9 9 3 3 3 5 5 5 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 1 1 2 2 6 6 2 2 5 5 1 1 1 4 4 4 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 6 6 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 4 7 4 7 18 19 20 18 19 20 5 6 5 6 21 22 23 21 22 23 24 25 26 24 25 26 4 8 1 7 1 7 3 8 3 8 12 13 14 12 13 14 15 16 17 15 16 17 0.0341 -179.5913 -0.0704 179.7328 179.5227 -0.6741 -4.1717 115.165 -123.7301 176.2642 -64.3992 56.7057 53.6457 -126.0189 -70.6896 109.6458 -64.3829 173.6324 56.9047 59.7506 -62.234 -178.9618 64.7335 -56.4601 -173.1583 -59.7601 179.0463 62.3481 0.0163 -179.6682 -179.6306 0.5843 0.0753 -179.7097 179.6792 -0.656 -0.0587 179.6062 44.2118 163.8092 -76.8996 -136.0375 -16.4401 102.8511 73.6053 -166.8133 -46.2447 -106.0196 13.5618 134.1304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4502 LenP2D= 15717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00055 0.00285 0.00408 0.00504 0.00830 0.01038 0.01286 0.01440 0.01515 0.01603 0.03897 0.05007 0.06743 0.06781 0.07186 0.07257 0.07292 0.07322 0.07375 0.07482 0.07549 0.07727 0.14828 0.14867 0.15815 0.15837 0.15967 0.15993 0.16001 0.16014 0.16018 0.16074 0.16091 0.16185 0.16232 0.16475 0.16728 0.17852 0.19506 0.21583 0.22161 0.24916 0.25204 0.25891 0.27991 0.31372 0.32852 0.33177 0.33230 0.33331 0.33372 0.33380 0.33406 0.33470 0.33542 0.33617 0.33651 0.33658 0.33701 0.33755 0.33818 0.34805 0.35247 0.35646 0.36461 0.37443 0.40632 0.40920 0.44513 0.45965 0.49944 RFO step: Lambda=-2.70702076D-09. 1 2 3 0.00118706 0.00000175 0.00000000 0.00000171 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.65053 2.61628 2.76026 2.70544 2.78356 2.78423 2.58680 2.68060 2.71655 2.83947 2.83899 2.09305 2.08123 2.09225 2.08932 2.08498 2.08756 2.07848 2.08884 2.08964 2.11405 2.09242 2.08475 2.11433 2.08476 2.09236 1.96831 2.07397 2.24089 2.04308 2.03902 2.00698 1.82130 2.24679 2.18928 1.84711 1.84734 2.14611 2.28974 1.94071 2.12503 2.21744 1.95793 1.91584 1.95532 1.87859 1.87341 1.87934 1.94750 1.89990 1.94487 1.89359 1.87459 1.90227 1.86899 1.94316 1.94500 1.90517 1.90355 1.89724 1.99372 1.91217 1.90985 1.87499 1.88279 1.88730 1.99035 1.90966 1.91394 1.88235 1.87679 1.88791 0.00310 3.13960 -0.00419 3.13852 -3.14009 0.00261 0.03840 2.11973 -2.04200 -3.10918 -1.02785 1.09361 1.17778 -1.95991 -1.30382 1.84167 -1.35225 2.82671 0.76034 1.14129 -0.96294 -3.02931 1.34683 -0.76276 -2.83081 -1.14826 3.02534 0.95728 -0.00073 -3.14156 -3.13485 0.00551 0.00345 -3.13939 3.13672 -0.00569 -0.00172 3.13906 1.10440 -3.09108 -1.00411 -2.03577 0.05193 2.13890 1.14660 -3.04727 -0.94882 -1.99410 0.09521 2.19366 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00010 -0.00011 -0.00008 0.00007 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00010 0.00060 0.00009 -0.00003 -0.00069 -0.00081 -0.00408 -0.00411 -0.00411 -0.00326 -0.00329 -0.00329 0.00007 -0.00004 0.00007 -0.00004 -0.00015 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00006 0.00014 -0.00013 0.00000 -0.00004 0.00009 0.00007 -0.00001 -0.00001 -0.00010 -0.00087 -0.00084 -0.00088 -0.00102 -0.00099 -0.00103 0.00045 0.00042 0.00045 0.00055 0.00051 0.00055 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00006 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00007 0.00002 -0.00001 0.00042 0.00044 0.00040 0.00036 0.00038 0.00034 -0.00025 -0.00025 -0.00032 -0.00032 -0.00020 -0.00020 -0.00019 -0.00012 -0.00011 -0.00011 0.00002 0.00004 0.00003 -0.00007 -0.00005 -0.00006 0.00000 0.00003 0.00003 0.00007 0.00003 0.00007 -0.00002 -0.00005 -0.00002 -0.00006 -0.00005 -0.00003 -0.00006 -0.00010 -0.00009 -0.00011 0.00046 0.00043 0.00046 0.00050 0.00047 0.00050 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00006 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00005 0.00008 0.00006 -0.00012 -0.00008 0.00006 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00008 0.00057 0.00006 -0.00010 -0.00067 -0.00082 -0.00366 -0.00367 -0.00371 -0.00290 -0.00291 -0.00295 -0.00018 -0.00029 -0.00026 -0.00037 -0.00035 -0.00034 -0.00032 -0.00026 -0.00025 -0.00023 0.00002 0.00004 0.00003 -0.00009 -0.00007 -0.00008 0.00006 0.00018 -0.00010 0.00007 -0.00001 0.00016 0.00005 -0.00007 -0.00003 -0.00015 -0.00091 -0.00088 -0.00094 -0.00111 -0.00108 -0.00114 0.00091 0.00085 0.00091 0.00104 0.00099 0.00104 2.65056 2.61627 2.76026 2.70543 2.78355 2.78424 2.58679 2.68061 2.71656 2.83947 2.83899 2.09304 2.08123 2.09226 2.08933 2.08498 2.08755 2.07850 2.08886 2.08959 2.11405 2.09242 2.08475 2.11433 2.08476 2.09236 1.96831 2.07394 2.24093 2.04315 2.03904 2.00696 1.82129 2.24683 2.18924 1.84710 1.84734 2.14616 2.28968 1.94072 2.12502 2.21744 1.95796 1.91582 1.95532 1.87861 1.87341 1.87929 1.94752 1.89990 1.94486 1.89354 1.87458 1.90232 1.86907 1.94323 1.94488 1.90509 1.90361 1.89724 1.99373 1.91215 1.90984 1.87499 1.88281 1.88730 1.99031 1.90965 1.91395 1.88236 1.87681 1.88792 0.00302 3.14017 -0.00413 3.13842 -3.14076 0.00179 0.03474 2.11606 -2.04571 -3.11208 -1.03076 1.09065 1.17760 -1.96020 -1.30407 1.84131 -1.35260 2.82638 0.76002 1.14102 -0.96319 -3.02955 1.34685 -0.76272 -2.83078 -1.14835 3.02527 0.95720 -0.00067 -3.14138 -3.13495 0.00558 0.00343 -3.13922 3.13677 -0.00576 -0.00175 3.13891 1.10348 -3.09195 -1.00505 -2.03689 0.05086 2.13776 1.14751 -3.04642 -0.94791 -1.99306 0.09620 2.19471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.006370 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.331833e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 5 9 4 10 11 6 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4026 1.3845 1.4607 1.4317 1.473 1.4734 1.3689 1.4185 1.4375 1.5026 1.5023 1.1076 1.1013 1.1072 1.1056 1.1033 1.1047 1.0999 1.1054 1.1058 1.1187 1.1073 1.1032 1.1189 1.1032 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 10 1 2 2 5 1 1 4 3 3 4 5 5 5 12 12 13 6 6 6 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 9 9 10 11 11 6 5 6 6 4 7 7 4 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.7758 118.8297 128.3937 117.0601 116.8274 114.9917 104.3529 128.7318 125.4362 105.8317 105.8446 122.963 131.1924 111.1946 121.7552 127.0502 112.1813 109.7695 112.0314 107.6352 107.3387 107.6781 111.5838 108.8561 111.4326 108.4948 107.4059 108.9922 107.0853 111.3351 111.4402 109.1582 109.0653 108.7038 114.2315 109.5592 109.4264 107.4293 107.8762 108.1342 114.0386 109.4154 109.6605 107.8508 107.532 108.1694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 3 3 9 9 3 3 3 5 5 5 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 1 1 2 2 6 6 2 2 5 5 1 1 1 4 4 4 3 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 6 6 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 6 6 4 7 4 7 18 19 20 18 19 20 5 6 5 6 21 22 23 21 22 23 24 25 26 24 25 26 4 8 1 7 1 7 3 8 3 8 12 13 14 12 13 14 15 16 17 15 16 0.1774 179.8858 -0.2398 179.8239 -179.9139 0.1498 2.2004 121.4517 -116.9979 -178.1426 -58.8914 62.6591 67.4821 -112.2947 -74.7032 105.5201 -77.4781 161.9588 43.5642 65.3908 -55.1723 -173.5669 77.1676 -43.7027 -162.1937 -65.7907 173.339 54.848 -0.042 -179.9981 -179.6135 0.3155 0.1974 -179.8736 179.7205 -0.3262 -0.0984 179.8548 63.2773 -177.1058 -57.5315 -116.6412 2.9756 122.5499 65.6953 -174.5959 -54.3635 -114.2535 5.4553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1057 AuxInfo=1/0/N:8,7,10,11,9,6,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.2/rA:26NNN2C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s5;s6;s1;s2;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655190 0.000000 1.363370 3.660956 0.000000 2.237928 1.435599 2.297632 0.000000 1.396591 2.594922 2.292829 1.412405 0.000000 2.187558 2.521890 1.370690 1.439471 2.278752 0.000000 2.534188 3.319147 3.697366 2.622751 1.475260 3.734033 0.000000 3.608408 3.115113 2.500005 2.617467 3.722010 1.477392 5.143420 0.000000 1.468387 5.061254 2.456604 3.675088 2.568116 3.587061 3.109849 4.925570 0.000000 4.334501 1.494890 4.580357 2.421657 3.131529 3.604922 3.387857 4.254236 5.598793 0.000000 4.365218 1.496210 4.503543 2.413558 3.241589 3.476922 3.631473 4.021689 5.667559 2.467413 0.000000 2.798472 4.206627 4.074936 3.415477 2.150019 4.355176 1.099299 5.796719 2.939284 4.053184 4.684950 0.000000 3.420837 2.998810 4.410947 2.799504 2.132451 4.136262 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15924 0.83101 0.83347 0.70325 0.98095 0.94468 1.13322 0.10243 0.07626 0.38601 1.15944 0.83074 0.83100 0.81894 0.94864 1.16125 0.88856 0.13828 0.35115 0.05478 1.15995 0.83009 0.89855 0.81274 1.05172 0.87866 0.92393 0.18809 0.05213 0.29205 1.17428 0.81398 0.74477 0.42856 0.83538 0.90080 0.87078 -0.05918 0.06286 0.25912 1.17430 0.81414 0.75528 0.25757 0.83026 0.90252 0.85874 -0.05776 -0.07902 0.20413 1.17437 0.81402 0.76568 0.33716 0.83968 0.92104 0.81539 0.01976 -0.01940 0.22349 1.17413 0.81432 0.72279 0.69877 0.94326 0.88696 0.92887 0.23283 0.15713 0.21416 1.17414 0.81434 0.72461 0.69390 0.93772 0.89208 0.92680 0.22940 0.17370 0.21574 1.17423 0.81443 0.73675 0.69371 0.78853 0.95403 0.95285 0.10618 0.20233 0.19489 1.17430 0.81427 0.73374 0.69862 0.92925 0.91511 0.83088 0.21231 0.19151 0.13782 1.17430 0.81426 0.73397 0.70337 0.93319 0.89917 0.84199 0.21269 0.18720 0.14567 0.51136 0.25799 0.50956 0.25486 0.51011 0.24866 0.51095 0.25838 0.50594 0.23959 0.50987 0.25783 0.50278 0.23293 0.51144 0.25990 0.51155 0.26122 0.52028 0.29166 0.51512 0.26345 0.51261 0.24468 0.51809 0.27897 0.51296 0.24604 0.51560 0.26442 0.1988 -3.5347 0.5577 3.5840 -62.1497 -67.0386 -66.7616 -3.8321 1.4510 -0.5675 3.1670 -1.7220 -1.4449 -3.8321 1.4510 -0.5675 33.2203 -5.0652 1.8464 1.3756 -19.8631 5.5385 2.7723 -1.5469 0.6727 0.4976 -1254.1435 -864.1622 -278.9884 -17.2483 -23.3894 -26.8598 76.4635 -25.7734 70.6125 -394.5135 -269.9372 -190.0472 27.5529 -9.0252 -9.7636 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 0 138.1057 AuxInfo=1/0/N:8,7,10,11,9,6,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.2/rA:26NNN2C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s5;s6;s1;s2;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.639273 0.000000 1.402599 3.687601 0.000000 2.236369 1.431660 2.315859 0.000000 1.384474 2.569650 2.321108 1.418511 0.000000 2.189293 2.550035 1.368875 1.437537 2.278443 0.000000 2.537376 3.303886 3.749350 2.660338 1.502582 3.763008 0.000000 3.638138 3.172956 2.509071 2.631718 3.744851 1.502327 5.195593 0.000000 1.460665 5.038327 2.465087 3.670683 2.561680 3.574120 3.111349 4.938293 0.000000 4.431590 1.472996 4.625741 2.477515 3.281649 3.588016 3.641179 4.156371 5.725908 0.000000 4.452426 1.473351 4.598789 2.474736 3.330227 3.536927 3.743169 4.057630 5.760761 2.484809 0.000000 2.912081 4.029634 4.182127 3.365103 2.177420 4.351136 1.107596 5.790305 3.171876 4.045346 4.670613 0.000000 3.425884 2.937790 4.457640 2.810014 2.142467 4.149824 1.101340 5.441163 4.182812 3.078508 3.163246 1.782928 0.000000 2.873654 4.087023 4.158170 3.392075 2.175240 4.356916 1.107170 5.803768 3.095476 4.612318 4.229492 1.784241 1.783072 0.000000 4.089630 3.873093 2.888049 3.323247 4.333298 2.168277 5.780229 1.105621 5.279571 5.037445 4.445267 6.477403 6.059783 6.223337 0.000000 4.305905 2.728082 3.393785 2.728992 4.068948 2.132072 5.388004 1.103325 5.704807 3.602288 3.554638 6.020308 5.411224 6.078966 1.792666 0.000000 4.054552 3.981919 2.813455 3.381548 4.357778 2.165683 5.820431 1.104689 5.218737 4.711672 5.036159 6.252941 6.145451 6.493027 1.781418 1.797491 0.000000 2.070578 5.686379 2.466926 4.262325 3.398835 3.789356 4.165551 4.948667 1.099885 6.438959 6.467051 4.221575 5.212012 4.165053 5.178473 5.859182 5.069280 0.000000 2.128427 5.405620 3.215207 4.128407 2.914787 4.211678 3.115666 5.598346 1.105365 5.826687 6.237990 2.783737 4.193035 3.220500 6.091360 6.290838 5.778120 1.797098 0.000000 2.130048 5.422539 3.189864 4.137180 2.938529 4.197586 3.166212 5.574817 1.105788 6.212697 5.885213 3.374847 4.218211 2.758347 5.779003 6.303298 6.002324 1.796405 1.796808 0.000000 4.589132 2.184918 5.093769 2.962487 3.310711 4.259483 3.185175 5.072409 5.715945 1.118709 2.866259 3.463036 2.436270 4.147962 5.929019 4.631212 5.636918 6.562459 5.674444 6.107716 0.000000 5.469246 2.118442 5.540566 3.386543 4.327897 4.376094 4.656954 4.648892 6.799946 1.107262 2.713370 5.089647 3.969212 5.573913 5.475228 3.870376 5.202610 7.486147 6.930869 7.264009 1.794323 0.000000 4.330778 2.113696 4.401985 2.644191 3.409650 3.453664 3.948652 3.952811 5.583583 1.103200 3.419102 4.133271 3.627756 5.008104 4.969020 3.499157 4.259519 6.193425 5.587253 6.243682 1.796173 1.789823 0.000000 4.604485 2.183030 5.059530 2.954362 3.357961 4.205583 3.309299 4.977602 5.747614 2.866629 1.118858 4.253296 2.550698 3.651860 5.364371 4.587296 5.941205 6.585877 6.140572 5.722254 2.802973 3.187468 3.877320 0.000000 4.369088 2.113872 4.354941 2.640822 3.491082 3.363296 4.110389 3.773403 5.646718 3.418755 1.103210 5.134002 3.752345 4.401385 3.892892 3.413197 4.847222 6.245141 6.298278 5.683228 3.878648 3.688194 4.214413 1.796012 0.000000 5.487161 2.120007 5.520838 3.386140 4.364757 4.337779 4.734812 4.566099 6.829785 2.712684 1.107229 5.594501 4.031976 5.261522 4.944506 3.831471 5.501058 7.511557 7.278005 6.987927 3.181781 2.468817 3.689802 1.795597 1.790204 0.000000 1.4649623 0.9207608 0.6491201 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= 138 139 139 139 139 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4490 LenP2D= 15632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.59D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -477.188338795183 -477.242393292155 -0.054054496972 -477.370256702268 -0.127863410113 -477.056671960809 0.313584741459 -477.381213838907 -0.324541878098 -477.415252549869 -0.034038710962 -477.415480994260 -0.000228444391 -477.415487320878 -0.000006326618 -477.415491278044 -0.000003957167 -477.415546166878 -0.000054888834 -477.415546244062 -0.000000077184 -477.415546300635 -0.000000056573 -477.415546363570 -0.000000062935 -477.415546371253 -0.000000007683 -477.415546371413 -0.000000000161 -477.415546371464 -0.000000000051 -477.415546371461 0.000000000003 -477.415546371 17 4.752553358392e+02 -2.402913202021e+03 8.039038305841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.82289282e-02 -1.39067620e+00 2.19434503e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001237325 -0.019657426 0.003250141 0.000381844 -0.023238206 0.002667212 0.001855975 0.027656856 -0.006004887 0.008632630 0.018407920 -0.002172984 -0.000342575 0.012447359 -0.000619484 0.008755728 -0.020290064 0.005573985 -0.002185130 -0.013767727 0.002672801 -0.005958764 0.011253584 -0.001620853 0.001564912 0.002257914 -0.000077855 -0.006205561 0.014796629 -0.001076089 -0.006465414 0.016245471 -0.001395077 0.003611347 -0.001880712 0.002890689 0.004117444 -0.000224530 -0.002013469 0.001458565 -0.004582538 -0.002796174 0.000079341 0.002194709 -0.004083675 0.000024501 -0.002662170 0.000137393 0.002242214 0.002325267 0.001241534 -0.008445411 -0.000681317 -0.000004091 0.000291374 -0.001342828 0.000720864 -0.000091698 -0.001292358 0.000230228 -0.000502702 -0.006157172 0.000728885 -0.003216002 -0.001378918 -0.000073134 0.000753579 0.000035306 0.000293629 0.003749818 -0.009252878 0.001959247 0.000699150 0.000083771 -0.000276124 -0.003567840 -0.001295941 -0.000152712 0.027656856 0.007291352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -477.422968103650 -477.423003647997 -0.000035544348 -477.422995653241 0.000007994756 -477.422995547224 0.000000106017 -477.422995868724 -0.000000321499 -477.422995913641 -0.000000044917 -477.422995922254 -0.000000008613 -477.422995922705 -0.000000000451 -477.422995922725 -0.000000000021 -477.422995922728 -0.000000000003 -477.422995923 10 4.750334163161e+02 -2.393229126823e+03 7.992279182812e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 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 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 -14.055718 -13.994901 -13.986806 -9.930997 -9.929422 -9.908234 -9.907789 -9.907614 -9.905619 -9.905108 -9.872473 -0.940074 -0.829870 -0.761724 -0.712848 -0.654863 -0.638521 -0.632528 -0.603335 -0.560259 -0.498040 -0.480146 -0.442804 -0.420846 -0.417566 -0.399137 -0.391895 -0.372782 -0.369522 -0.359540 -0.356795 -0.355358 -0.337905 -0.330842 -0.323076 -0.318810 -0.313896 -0.311395 -0.220330 -0.194559 -0.192143 -0.153287 -0.009509 0.040879 0.064634 0.084551 0.094821 0.107659 0.111000 0.114810 0.118179 0.129467 0.143036 0.146518 0.152260 0.160952 0.168113 0.173924 0.176234 0.181549 0.191599 0.194782 0.209596 0.211524 0.218427 0.221949 0.230661 0.237932 0.249094 0.261391 0.272620 0.282517 0.286165 0.298181 0.303881 0.319162 0.337343 0.341988 0.356157 0.369189 0.385012 0.391455 0.405183 0.415305 0.418431 0.424837 0.448388 0.456588 0.506175 0.516048 0.526754 0.555521 0.570984 0.623326 0.631665 0.643127 0.666060 0.672422 0.737787 0.782983 0.808227 0.822074 0.838848 0.868480 0.886483 0.909331 0.936008 0.984122 1.008327 1.013648 1.041976 1.049550 1.072983 1.081924 1.090130 1.100523 1.126037 1.135920 1.142548 1.158140 1.164059 1.171040 1.183488 1.230223 1.283856 1.319882 1.398022 1.484604 1.591488 22.377900 22.532952 22.571944 22.587339 22.591398 22.632846 22.670320 22.745711 31.475792 31.552270 31.612146 22.045863 22.048069 22.049039 15.957181 15.955682 15.955352 15.958156 15.958149 15.956163 15.954416 15.956091 1.892204 1.810601 1.822101 1.644361 1.485328 1.564947 1.434049 1.590651 1.589282 1.561926 1.488555 1.366049 1.055176 1.375768 1.250412 1.122614 0.990455 1.254304 1.185128 1.105152 0.992867 1.015800 1.289377 1.432899 1.178609 1.238349 1.296689 1.924256 1.528295 1.479051 1.757287 1.865361 1.697527 1.051259 1.678021 1.269400 1.183948 1.252591 1.043090 1.262296 1.058692 1.104196 1.203583 1.080878 1.349753 1.090410 0.907665 1.147617 0.975740 1.118165 1.215603 1.189942 1.274658 1.272346 1.435165 1.800945 1.286699 1.518750 1.514236 1.810082 1.709124 1.327398 1.812881 1.947616 1.889646 1.065426 1.643553 1.358864 2.411073 2.428103 1.967454 1.865314 2.211584 2.151253 2.372754 1.947303 1.621745 2.627250 2.914030 1.655699 2.503196 2.713940 1.745459 2.089921 2.438185 2.233711 2.245416 2.111422 2.644394 2.349140 2.469127 3.031097 2.911644 2.975658 3.029453 3.079844 2.865764 2.522734 2.665445 2.617497 2.670041 2.502853 2.693779 2.576785 2.726365 2.687901 2.600413 2.701585 2.648293 2.818097 2.670594 2.690971 2.527634 2.631825 2.588997 4.120404 3.994602 4.428739 57.412560 57.394435 57.393094 57.395931 57.413699 57.391810 57.387523 57.387736 80.085485 80.053508 80.069241 4.750334163161D+02 PT2330.200S 2017-11-14T13:35:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N C C C C C C C C H H H H H H H H H H H H H H H -0.150521 -0.182782 -0.087922 -0.031354 0.339840 0.108801 -0.773231 -0.782430 -0.617938 -0.637812 -0.645827 0.230651 0.235571 0.241236 0.230676 0.254469 0.232300 0.264287 0.228658 0.227228 0.188057 0.221434 0.242701 0.202933 0.241000 0.219975 0.00000 -9.90823 -9.90779 -9.90761 -9.90562 -9.90511 -9.87247 -0.94007 -0.82987 -0.76172 -0.71285 -0.65486 -0.63852 -0.63253 -0.60334 -0.56026 -0.49804 -0.48015 -0.44280 -0.42085 -0.41757 -0.39914 -0.39190 -0.37278 -0.36952 -0.35954 -0.35679 -0.35536 -0.33790 -0.33084 -0.32308 -0.31881 -0.31390 -0.31140 -0.22033 -0.19456 -0.19214 -0.15329 -0.00951 0.04088 0.06463 0.08455 0.09482 0.10766 0.11100 0.11481 0.11818 0.12947 0.14304 0.14652 0.15226 0.16095 0.16811 0.17392 0.17623 0.18155 0.19160 0.19478 0.20960 0.21152 0.21843 0.22195 0.23066 0.23793 0.24909 0.26139 0.27262 0.28252 0.28617 0.29818 0.30388 0.31916 0.33734 0.34199 0.35616 0.36919 0.38501 0.39145 0.40518 0.41531 0.41843 0.42484 0.44839 0.45659 0.50617 0.51605 0.52675 0.55552 0.57098 0.62333 0.63167 0.64313 0.66606 0.67242 0.73779 0.78298 0.80823 0.82207 0.83885 0.86848 0.88648 0.90933 0.93601 0.98412 1.00833 1.01365 1.04198 1.04955 1.07298 1.08192 1.09013 1.10052 1.12604 1.13592 1.14255 1.15814 1.16406 1.17104 1.18349 1.23022 1.28386 1.31988 1.39802 1.48460 1.59149 22.37790 22.53295 22.57194 22.58734 22.59140 22.63285 22.67032 22.74571 31.47579 31.55227 31.61215 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 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 -14.05572 -13.99490 -13.98681 -9.93100 -9.92942 -9.90823 -9.90779 -9.90761 -9.90562 -9.90511 -9.87247 -0.94007 -0.82987 -0.76172 -0.71285 -0.65486 -0.63852 -0.63253 -0.60334 -0.56026 -0.49804 -0.48015 -0.44280 -0.42085 -0.41757 -0.39914 -0.39190 -0.37278 -0.36952 -0.35954 -0.35679 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15926 0.83099 0.83363 0.70949 0.98297 0.93672 1.13056 0.09276 0.09288 0.39177 1.15917 0.83112 0.80625 0.76594 0.94745 1.21521 0.90457 0.12139 0.39612 0.05966 1.16006 0.82999 0.90554 0.82771 1.03935 0.85570 0.92758 0.18303 0.06411 0.30107 1.17429 0.81405 0.74362 0.42139 0.83030 0.89480 0.87702 -0.04752 0.02238 0.26756 1.17435 0.81412 0.75820 0.28101 0.83867 0.89450 0.84076 -0.05002 -0.10173 0.20533 1.17440 0.81400 0.76623 0.35305 0.84370 0.91706 0.80551 0.01018 -0.01926 0.22358 1.17417 0.81435 0.72268 0.70519 0.94230 0.87366 0.92483 0.23892 0.15887 0.20931 1.17417 0.81435 0.72395 0.70290 0.93068 0.88521 0.92395 0.22474 0.17378 0.21802 1.17423 0.81442 0.73780 0.69042 0.78421 0.96516 0.95145 0.09780 0.20317 0.19376 1.17431 0.81433 0.73284 0.69754 0.91650 0.92680 0.82520 0.20035 0.20956 0.12977 1.17431 0.81433 0.73282 0.69808 0.92242 0.90058 0.84483 0.20578 0.18950 0.14511 0.50745 0.25932 0.50940 0.24694 0.50766 0.26124 0.50841 0.26133 0.50616 0.24572 0.50825 0.26083 0.50627 0.22982 0.51087 0.26480 0.51081 0.26363 0.51196 0.30293 0.51306 0.27170 0.51252 0.25029 0.51143 0.30262 0.51260 0.24990 0.51319 0.27188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N C C C C C C C C H H H H H H H H H H H H H H H -0.161039 -0.206862 -0.094130 0.002115 0.344807 0.111543 -0.764281 -0.771755 -0.612430 -0.627197 -0.627770 0.233226 0.243662 0.231095 0.230268 0.248115 0.230921 0.263908 0.224332 0.225563 0.185115 0.215236 0.237189 0.185947 0.237495 0.214930 0.00000 2.36135293e-02 -1.24688485e+00 2.29488594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0600 -3.1693 0.5833 3.2231 -61.7564 -66.8607 -67.0696 -4.8598 1.3102 -0.4155 3.4725 -1.6318 -1.8407 -4.8598 1.3102 -0.4155 26.9190 -2.7296 2.7432 1.2016 -16.4669 4.7007 2.6644 -0.0892 1.3030 0.1879 -1309.8369 -867.0511 -276.0165 -21.3584 -18.0327 -22.0500 65.9501 -20.5126 61.0779 -403.4030 -280.5651 -189.5074 26.6477 -7.8232 -9.1137 0 -477.4229959 4.796E-9 3.464E-6 2.5817312,-1.2132264,-1.3685048,-3.6131441,0.9741237,-0.3089252 C01 [X(C8H15N3)] 0.0236135 -1.2468849 0.2294886 @ -0.000001628 -0.000007911 -0.000001310 0.000007723 0.000002766 0.000005871 0.000001368 0.000001585 0.000006642 -0.000008244 -0.000006843 -0.000002843 0.000001295 -0.000000563 0.000004607 0.000002858 -0.000000700 -0.000001503 -0.000000909 0.000002158 0.000001907 0.000000609 0.000003877 0.000001499 -0.000000393 0.000002072 0.000001105 0.000000042 -0.000002201 -0.000003190 -0.000004495 0.000001069 -0.000005531 -0.000003493 -0.000000356 0.000003477 -0.000002536 -0.000000598 -0.000001862 -0.000001157 -0.000002531 0.000003500 -0.000001740 -0.000001896 -0.000005843 0.000001624 -0.000000183 -0.000001511 0.000006640 -0.000000961 -0.000006790 0.000010013 -0.000001999 0.000003382 -0.000004125 0.000001585 0.000001042 -0.000003271 0.000000550 0.000006638 -0.000003073 0.000002138 -0.000001773 -0.000000692 0.000003270 -0.000003974 -0.000000814 0.000002960 -0.000002252 0.000002038 0.000001630 0.000001350 0.000002176 -0.000000281 -0.000000295 0.000000182 0.000001362 -0.000002342 138.1057 AuxInfo=1/0/N:8,7,10,11,9,6,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.2/rA:26NNN2C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s5;s6;s1;s2;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000206692 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1057 0 1 AuxInfo=1/0/N:8,7,10,11,9,6,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.2/rA:26NNN2C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s5;s6;s1;s2;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32108.inp" -scrdir="/scratch/" chk=000206692-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 000206692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000155 0.000045 0.086509 0.033965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.421959e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.5447841509 140 324 140 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:8,7,10,11,9,6,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.2/rA:26NNN2C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s5;s6;s1;s2;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.639272 0.000000 1.402599 3.687601 0.000000 2.236369 1.431659 2.315859 0.000000 1.384475 2.569649 2.321108 1.418511 0.000000 2.189293 2.550035 1.368875 1.437538 2.278443 0.000000 2.537376 3.303886 3.749350 2.660338 1.502582 3.763008 0.000000 3.638138 3.172955 2.509071 2.631718 3.744850 1.502326 5.195593 0.000000 1.460666 5.038327 2.465088 3.670684 2.561680 3.574120 3.111349 4.938293 0.000000 4.431590 1.472996 4.625741 2.477515 3.281648 3.588016 3.641179 4.156371 5.725908 0.000000 4.452426 1.473351 4.598789 2.474736 3.330227 3.536927 3.743169 4.057630 5.760762 2.484810 0.000000 2.912081 4.029633 4.182127 3.365103 2.177420 4.351137 1.107595 5.790305 3.171877 4.045346 4.670612 0.000000 3.425884 2.937790 4.457641 2.810014 2.142468 4.149825 1.101340 5.441163 4.182812 3.078508 3.163245 1.782928 0.000000 2.873654 4.087023 4.158170 3.392075 2.175241 4.356916 1.107171 5.803768 3.095476 4.612318 4.229492 1.784241 1.783073 0.000000 4.089629 3.873093 2.888049 3.323248 4.333297 2.168277 5.780229 1.105622 5.279571 5.037445 4.445267 6.477403 6.059784 6.223337 0.000000 4.305904 2.728082 3.393785 2.728992 4.068947 2.132071 5.388004 1.103324 5.704807 3.602288 3.554638 6.020307 5.411224 6.078965 1.792666 0.000000 4.054552 3.981919 2.813455 3.381549 4.357777 2.165683 5.820431 1.104688 5.218738 4.711672 5.036159 6.252941 6.145451 6.493027 1.781419 1.797490 0.000000 2.070578 5.686379 2.466926 4.262326 3.398836 3.789356 4.165552 4.948667 1.099886 6.438959 6.467051 4.221576 5.212013 4.165053 5.178473 5.859181 5.069280 0.000000 2.128427 5.405620 3.215207 4.128407 2.914787 4.211678 3.115667 5.598345 1.105364 5.826687 6.237990 2.783738 4.193036 3.220501 6.091359 6.290837 5.778120 1.797098 0.000000 2.130048 5.422538 3.189864 4.137180 2.938530 4.197586 3.166212 5.574816 1.105788 6.212697 5.885213 3.374847 4.218211 2.758347 5.779002 6.303297 6.002324 1.796406 1.796808 0.000000 4.589132 2.184918 5.093769 2.962487 3.310710 4.259483 3.185174 5.072409 5.715945 1.118710 2.866259 3.463035 2.436270 4.147962 5.929019 4.631212 5.636918 6.562459 5.674444 6.107716 0.000000 5.469246 2.118443 5.540566 3.386543 4.327897 4.376094 4.656954 4.648892 6.799946 1.107263 2.713370 5.089647 3.969212 5.573913 5.475229 3.870376 5.202609 7.486147 6.930869 7.264009 1.794323 0.000000 4.330778 2.113696 4.401985 2.644191 3.409650 3.453664 3.948652 3.952810 5.583584 1.103200 3.419101 4.133271 3.627756 5.008104 4.969020 3.499157 4.259518 6.193425 5.587253 6.243682 1.796174 1.789823 0.000000 4.604485 2.183030 5.059530 2.954361 3.357960 4.205583 3.309299 4.977602 5.747614 2.866629 1.118858 4.253296 2.550698 3.651859 5.364371 4.587296 5.941205 6.585877 6.140572 5.722254 2.802972 3.187468 3.877319 0.000000 4.369089 2.113873 4.354942 2.640822 3.491082 3.363297 4.110389 3.773404 5.646719 3.418755 1.103210 5.134002 3.752345 4.401385 3.892892 3.413197 4.847222 6.245142 6.298279 5.683228 3.878648 3.688195 4.214413 1.796012 0.000000 5.487162 2.120008 5.520838 3.386140 4.364757 4.337780 4.734813 4.566099 6.829785 2.712684 1.107230 5.594501 4.031976 5.261522 4.944507 3.831471 5.501058 7.511558 7.278006 6.987927 3.181782 2.468818 3.689803 1.795597 1.790203 0.000000 C8H15N3 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 0 138.1057 AuxInfo=1/0/N:8,7,10,11,9,6,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.2/rA:26NNN2C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s5;s6;s1;s2;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4649623 0.9207608 0.6491201 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= 4656 NPrTT= 23281 LenC2= 4490 LenP2D= 15632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.59D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -477.202039927840 -477.283126879291 -0.081086951452 -477.379614812460 -0.096487933169 -477.085415643355 0.294199169105 -477.391488118799 -0.306072475444 -477.422834119129 -0.031346000330 -477.423070405895 -0.000236286765 -477.423077252011 -0.000006846117 -477.423079167729 -0.000001915718 -477.422970700314 0.000108467415 -477.422970869352 -0.000000169038 -477.422970886644 -0.000000017292 -477.422970990066 -0.000000103422 -477.422970996018 -0.000000005952 -477.422970996148 -0.000000000129 -477.422970996297 -0.000000000149 -477.422970996312 -0.000000000015 -477.422970996 17 4.750335515947e+02 -2.393229455627e+03 7.992281488849e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122549. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.08D-15 1.23D-09 XBig12= 1.55D+02 7.65D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.08D-15 1.23D-09 XBig12= 6.94D+01 2.78D+00. 78 vectors produced by pass 2 Test12= 5.08D-15 1.23D-09 XBig12= 1.14D-01 4.57D-02. 78 vectors produced by pass 3 Test12= 5.08D-15 1.23D-09 XBig12= 3.66D-05 7.91D-04. 37 vectors produced by pass 4 Test12= 5.08D-15 1.23D-09 XBig12= 2.61D-09 5.96D-06. 3 vectors produced by pass 5 Test12= 5.08D-15 1.23D-09 XBig12= 1.87D-13 3.91D-08. 1 vectors produced by pass 6 Test12= 5.08D-15 1.23D-09 XBig12= 1.42D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 353 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.246 3.369 116.400 -0.071 -0.038 76.551 203.735 2.674 200.606 -0.253 -0.402 119.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT888S 2017-11-14T13:39:21.000+01:00 -14.05570 -13.99489 -13.98679 -9.93099 -9.92942 -9.90824 -9.90779 -9.90761 -9.90562 -9.90510 -9.87247 -0.94006 -0.82987 -0.76172 -0.71285 -0.65486 -0.63852 -0.63253 -0.60333 -0.56026 -0.49804 -0.48014 -0.44280 -0.42084 -0.41756 -0.39914 -0.39190 -0.37278 -0.36952 -0.35954 -0.35680 -0.35536 -0.33791 -0.33084 -0.32307 -0.31881 -0.31389 -0.31139 -0.22032 -0.19455 -0.19214 -0.15328 -0.00950 0.04088 0.06463 0.08456 0.09482 0.10766 0.11100 0.11481 0.11818 0.12946 0.14302 0.14651 0.15226 0.16095 0.16811 0.17393 0.17623 0.18152 0.19161 0.19478 0.20961 0.21152 0.21843 0.22193 0.23067 0.23795 0.24911 0.26139 0.27262 0.28251 0.28615 0.29820 0.30388 0.31917 0.33735 0.34200 0.35616 0.36920 0.38502 0.39147 0.40514 0.41529 0.41841 0.42482 0.44843 0.45665 0.50617 0.51605 0.52669 0.55554 0.57099 0.62335 0.63169 0.64315 0.66608 0.67244 0.73778 0.78301 0.80821 0.82211 0.83883 0.86850 0.88649 0.90933 0.93600 0.98412 1.00833 1.01367 1.04197 1.04953 1.07298 1.08190 1.09012 1.10053 1.12605 1.13592 1.14255 1.15815 1.16408 1.17107 1.18349 1.23022 1.28387 1.31986 1.39804 1.48462 1.59150 22.37790 22.53295 22.57194 22.58734 22.59140 22.63284 22.67032 22.74571 31.47581 31.55229 31.61216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N C C C C C C C C H H H H H H H H H H H H H H H -0.160957 -0.206748 -0.094156 0.002007 0.344850 0.111588 -0.764314 -0.771748 -0.612415 -0.627396 -0.627778 0.233227 0.243657 0.231113 0.230264 0.248110 0.230923 0.263897 0.224325 0.225552 0.185166 0.215267 0.237226 0.185931 0.237490 0.214920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C C C C C C -0.160957 -0.206748 -0.094156 0.002007 0.344850 0.111588 -0.056318 -0.062451 0.101358 0.010264 0.010563 0.00000 -2.89306623e-02 -1.26729004e+00 3.19916713e-02 1.23246496e+02 3.36912027e+00 1.16399960e+02 -7.13703274e-02 -3.77440880e-02 7.65510767e+01 -26.0744 -12.9228 -8.5592 -0.0005 -0.0005 0.0002 8.7274 38.1364 66.4700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.5848 37.6710 66.3799 95.6320 103.6308 135.1770 167.5490 190.0022 203.7770 206.6610 233.8604 245.7028 306.9840 312.3251 336.2311 455.6900 538.4623 555.9633 589.2928 621.8821 677.9211 730.0013 827.9744 940.8341 963.3498 1010.8875 1023.7281 1038.3978 1041.7595 1046.8232 1087.1828 1118.0469 1127.0520 1133.0136 1185.7831 1216.7918 1247.9064 1315.7850 1359.6035 1388.3552 1397.4957 1417.5915 1421.4387 1433.2238 1452.8997 1455.8304 1464.0625 1465.6010 1470.6328 1472.7309 1475.3546 1475.8496 1481.8751 1484.0491 1491.5207 1501.8128 1551.8004 2856.9406 2868.5944 2967.9436 2980.9366 2982.9052 3001.8185 3002.4542 3036.6685 3058.9834 3064.9698 3078.1543 3082.1500 3092.7700 3102.1419 3127.4792 1.6155 1.1074 1.2736 1.6611 1.5190 2.2177 2.4255 1.2377 2.3044 1.1905 2.5133 2.4508 3.4051 3.8720 2.3853 4.3815 3.7441 3.4150 4.0932 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