Gaussian 09 GINC-KIMIK2027 CBGUSER 000090424 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.0843 0 1 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/rA:26NNNCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s1;s1;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23974.inp" -scrdir="/scratch/" chk=000090424.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090424 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 4 8 9 5 6 14 7 25 26 5 10 11 12 13 7 15 16 17 18 19 20 21 22 23 24 1.4626 1.4624 1.4624 1.4588 1.4558 1.0197 1.4589 1.0191 1.0192 1.5258 1.0978 1.0987 1.0942 1.0973 1.5258 1.0974 1.0975 1.0958 1.0961 1.0944 1.0961 1.0973 1.0958 1.0962 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 5 5 6 7 7 25 1 1 1 5 5 10 2 2 2 4 4 12 2 2 2 7 7 15 3 3 3 6 6 17 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 9 6 14 14 25 26 26 5 10 11 10 11 11 4 12 13 12 13 13 7 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 110.4533 110.4529 110.4591 110.8636 109.7656 109.7688 109.3457 109.6872 106.2795 110.1613 109.3779 111.0198 108.9273 110.0739 107.2089 110.1711 106.8184 110.397 111.3458 109.7395 108.3184 110.1647 109.9604 110.1384 109.2628 109.4981 107.7745 110.1734 108.7646 109.2692 110.4099 110.4661 107.7002 111.9899 112.6639 110.2864 109.5295 104.5572 107.4071 110.6266 112.2094 110.6012 108.3512 106.4916 108.355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 6 6 6 14 14 14 5 5 5 14 14 14 25 25 25 26 26 26 1 1 1 10 10 10 11 11 11 2 2 2 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 10 11 5 10 11 19 20 21 19 20 21 22 23 24 22 23 24 4 12 13 4 12 13 7 15 16 7 15 16 6 17 18 6 17 18 2 12 13 2 12 13 2 12 13 3 17 18 3 17 18 3 17 18 -58.4597 -178.1579 63.7342 179.0437 59.3455 -58.7624 74.1805 -49.8277 -169.8266 -163.3266 72.6652 -47.3336 -176.6432 62.2226 -58.8986 60.8636 -60.2706 178.6082 178.8785 -60.0473 57.5142 57.4403 178.5146 -63.924 179.7049 59.2223 -59.4052 -58.8588 -179.3415 62.031 176.9794 -61.8758 55.4423 60.8013 -178.0539 -60.7358 179.2454 60.9178 -58.9992 -60.7836 -179.1112 60.9718 56.4944 -61.8333 178.2498 179.2497 59.093 -59.9278 -59.8489 179.9944 60.9735 57.9771 -62.1797 178.7995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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= 3916 NPrTT= 19155 LenC2= 3659 LenP2D= 12523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00327 0.00433 0.00526 0.00864 0.00904 0.00919 0.00954 0.02443 0.02523 0.02877 0.04327 0.04381 0.04475 0.04564 0.05620 0.05644 0.05659 0.05759 0.07046 0.07090 0.07452 0.07525 0.09036 0.09094 0.09304 0.09487 0.11804 0.12442 0.12673 0.12706 0.12995 0.15810 0.15983 0.15990 0.16000 0.16025 0.16055 0.16128 0.16384 0.18023 0.18757 0.21806 0.21926 0.22663 0.23095 0.27030 0.29685 0.30294 0.33324 0.33835 0.33947 0.33970 0.33975 0.34015 0.34069 0.34106 0.34128 0.34150 0.34161 0.34260 0.34416 0.34528 0.36581 0.36935 0.37110 0.37439 0.38802 0.42156 0.44396 0.44512 0.45126 RFO step: Lambda=-4.93550929D-08. 1 2 3 0.00137869 0.00000161 0.00000000 0.00000122 0.00000024 0.00000024 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 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 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 2.80181 2.79140 2.79095 2.79557 2.79533 1.94788 2.79056 1.93407 1.93645 2.91514 2.09587 2.11617 2.09213 2.11146 2.91463 2.09723 2.10933 2.09495 2.10700 2.08460 2.11858 2.08783 2.08834 2.11810 2.08806 1.97571 1.95142 1.94795 2.00653 1.93631 1.93765 2.00242 1.98892 1.95392 1.97310 1.87154 1.96364 1.89044 1.89664 1.86387 1.91754 1.87185 1.98711 1.92668 1.89071 1.86937 1.93359 1.88018 1.98997 1.90362 1.89033 1.86350 1.92589 1.88045 2.00329 1.90094 1.88426 1.86621 1.92675 1.97525 1.90902 1.88645 1.87830 1.88516 1.91439 1.98141 1.91464 1.88236 1.88486 1.88350 -1.14310 3.05775 1.01353 2.92196 0.83963 -1.20459 1.05315 -1.06381 3.11675 -3.01008 1.15614 -0.94649 -3.06055 1.11566 -0.99296 0.98960 -1.11738 3.05719 -3.02376 -0.92923 1.13546 1.04285 3.13738 -1.08111 3.07696 0.99613 -1.06857 -0.99033 -3.07117 1.14731 -2.85760 -0.78426 1.29217 1.14059 -3.06926 -0.99282 -2.96691 1.25540 -0.78635 -0.89551 -2.95638 1.28504 1.12316 -0.93771 -2.97947 -3.12179 1.10060 -0.91979 -1.05512 -3.11593 1.14687 0.96677 -1.09403 -3.11442 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00011 -0.00007 0.00004 0.00000 -0.00002 -0.00003 -0.00003 -0.00009 0.00000 0.00001 0.00006 -0.00004 0.00002 0.00002 -0.00008 0.00000 -0.00006 -0.00003 0.00005 -0.00008 -0.00003 -0.00001 -0.00004 -0.00009 -0.00007 0.00008 -0.00017 -0.00012 -0.00001 -0.00021 -0.00013 0.00011 -0.00005 -0.00003 0.00002 0.00020 -0.00020 0.00008 -0.00005 -0.00002 -0.00011 -0.00006 0.00029 -0.00006 -0.00005 -0.00006 -0.00003 0.00005 0.00006 0.00003 -0.00002 -0.00004 -0.00009 0.00007 0.00004 0.00006 -0.00016 0.00002 -0.00011 -0.00009 0.00033 0.00004 0.00002 -0.00003 -0.00022 0.00006 0.00025 -0.00005 0.00098 0.00078 0.00069 0.00100 0.00080 0.00071 0.00162 0.00184 0.00186 0.00152 0.00174 0.00176 -0.00027 -0.00035 -0.00010 -0.00016 -0.00024 0.00001 -0.00040 -0.00051 -0.00066 -0.00014 -0.00025 -0.00040 0.00032 0.00031 0.00034 0.00000 0.00000 0.00002 0.00106 0.00110 0.00109 0.00123 0.00128 0.00127 -0.00007 0.00001 -0.00005 0.00000 0.00009 0.00002 0.00009 0.00018 0.00012 0.00000 0.00002 -0.00010 -0.00007 -0.00005 -0.00017 0.00002 0.00004 -0.00008 -0.00012 0.00011 0.00002 0.00005 0.00001 0.00002 0.00000 -0.00004 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00006 -0.00001 0.00003 -0.00004 -0.00014 0.00026 -0.00002 0.00006 -0.00001 0.00024 0.00025 0.00013 -0.00004 0.00007 -0.00009 -0.00002 0.00011 -0.00003 0.00001 0.00008 0.00005 -0.00012 -0.00003 0.00000 0.00003 0.00002 -0.00002 -0.00005 0.00001 0.00002 0.00010 0.00007 -0.00002 -0.00008 -0.00003 -0.00004 0.00014 0.00000 0.00002 -0.00004 -0.00006 -0.00006 -0.00019 0.00003 0.00014 0.00002 -0.00002 0.00002 0.00042 0.00042 0.00046 0.00021 0.00021 0.00025 0.00080 0.00075 0.00082 0.00080 0.00075 0.00082 -0.00012 -0.00003 -0.00017 -0.00017 -0.00007 -0.00022 -0.00088 -0.00096 -0.00087 -0.00090 -0.00098 -0.00090 -0.00023 -0.00019 -0.00021 -0.00017 -0.00013 -0.00015 0.00125 0.00125 0.00123 0.00057 0.00057 0.00055 0.00086 0.00082 0.00090 0.00091 0.00087 0.00095 0.00092 0.00089 0.00097 -0.00001 -0.00010 0.00001 0.00000 -0.00009 0.00002 0.00000 -0.00009 0.00002 -0.00013 0.00011 0.00012 -0.00002 0.00005 0.00003 -0.00002 -0.00007 -0.00007 -0.00007 -0.00001 0.00004 0.00005 0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00006 0.00001 0.00005 -0.00011 -0.00008 -0.00002 0.00000 -0.00013 -0.00021 0.00035 -0.00019 -0.00005 -0.00002 0.00003 0.00012 0.00024 -0.00009 0.00005 -0.00007 0.00018 -0.00010 0.00005 -0.00003 0.00006 -0.00007 -0.00018 0.00026 -0.00006 -0.00002 -0.00004 -0.00005 0.00000 0.00007 0.00004 0.00007 0.00003 -0.00011 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00009 -0.00013 0.00027 -0.00002 -0.00017 0.00000 -0.00009 0.00008 0.00023 -0.00003 0.00140 0.00120 0.00115 0.00121 0.00101 0.00096 0.00242 0.00260 0.00268 0.00232 0.00250 0.00258 -0.00040 -0.00038 -0.00027 -0.00033 -0.00031 -0.00021 -0.00128 -0.00147 -0.00154 -0.00103 -0.00123 -0.00130 0.00009 0.00012 0.00012 -0.00017 -0.00013 -0.00013 0.00231 0.00235 0.00232 0.00181 0.00185 0.00181 0.00078 0.00083 0.00085 0.00091 0.00095 0.00097 0.00101 0.00106 0.00108 -0.00001 -0.00008 -0.00009 -0.00007 -0.00014 -0.00015 0.00002 -0.00005 -0.00006 2.80168 2.79151 2.79107 2.79555 2.79538 1.94791 2.79055 1.93400 1.93638 2.91507 2.09586 2.11621 2.09218 2.11147 2.91463 2.09723 2.10928 2.09494 2.10694 2.08460 2.11863 2.08771 2.08826 2.11808 2.08805 1.97558 1.95121 1.94830 2.00634 1.93625 1.93763 2.00245 1.98904 1.95416 1.97301 1.87159 1.96358 1.89063 1.89655 1.86392 1.91751 1.87192 1.98704 1.92651 1.89096 1.86931 1.93357 1.88014 1.98992 1.90362 1.89040 1.86355 1.92596 1.88048 2.00318 1.90092 1.88427 1.86622 1.92673 1.97526 1.90893 1.88632 1.87857 1.88514 1.91422 1.98141 1.91455 1.88244 1.88509 1.88347 -1.14170 3.05896 1.01468 2.92317 0.84064 -1.20364 1.05557 -1.06121 3.11943 -3.00776 1.15864 -0.94390 -3.06095 1.11528 -0.99323 0.98927 -1.11769 3.05698 -3.02504 -0.93070 1.13393 1.04182 3.13615 -1.08241 3.07705 0.99625 -1.06845 -0.99050 -3.07130 1.14718 -2.85529 -0.78192 1.29449 1.14240 -3.06741 -0.99101 -2.96613 1.25624 -0.78550 -0.89461 -2.95543 1.28602 1.12417 -0.93665 -2.97839 -3.12179 1.10052 -0.91988 -1.05519 -3.11607 1.14672 0.96679 -1.09408 -3.11448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.006902 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.034324e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 4 8 9 5 6 14 7 25 26 5 10 11 12 13 7 15 16 17 18 19 20 21 22 23 24 1.4827 1.4771 1.4769 1.4794 1.4792 1.0308 1.4767 1.0235 1.0247 1.5426 1.1091 1.1198 1.1071 1.1173 1.5424 1.1098 1.1162 1.1086 1.115 1.1031 1.1211 1.1048 1.1051 1.1208 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 5 5 6 7 7 25 1 1 1 5 5 10 2 2 2 4 4 12 2 2 2 7 7 15 3 3 3 6 6 17 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 9 6 14 14 25 26 26 5 10 11 10 11 11 4 12 13 12 13 13 7 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 113.1998 111.8082 111.6094 114.9658 110.9421 111.0194 114.7301 113.957 111.9511 113.0504 107.2313 112.5085 108.3143 108.6695 106.7919 109.8671 107.2493 113.8528 110.3909 108.3296 107.1071 110.7864 107.7261 114.0169 109.0694 108.3079 106.7709 110.3454 107.742 114.7798 108.9158 107.9599 106.9257 110.3946 113.1734 109.3786 108.0859 107.6189 108.0119 109.6863 113.5265 109.7005 107.8511 107.9945 107.9165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 6 6 6 14 14 14 5 5 5 14 14 14 25 25 25 26 26 26 1 1 1 10 10 10 11 11 11 2 2 2 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 5 10 11 5 10 11 19 20 21 19 20 21 22 23 24 22 23 24 4 12 13 4 12 13 7 15 16 7 15 16 6 17 18 6 17 18 2 12 13 2 12 13 2 12 13 3 17 18 3 17 18 3 17 -65.4948 175.1964 58.0712 167.4158 48.107 -69.0182 60.3412 -60.9519 178.5764 -172.4649 66.242 -54.2297 -175.3568 63.9224 -56.8926 56.6998 -64.0211 175.164 -173.2488 -53.2411 65.0573 59.7509 179.7586 -61.943 176.2971 57.074 -61.2247 -56.742 -175.9651 65.7363 -163.7285 -44.935 74.0361 65.3511 -175.8555 -56.8844 -169.9915 71.9293 -45.0548 -51.3091 -169.3883 73.6276 64.3523 -53.7269 -170.711 -178.8651 63.0596 -52.6999 -60.4541 -178.5294 65.7111 55.3919 -62.6835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.0843 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/rA:26NNNCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s1;s1;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.733025 0.000000 7.297292 3.726926 0.000000 1.462568 2.447695 6.148619 0.000000 2.450604 1.458801 4.847563 1.525799 0.000000 4.850345 1.455798 2.447815 3.750293 2.400032 0.000000 6.152350 2.445171 1.458900 4.891633 3.751130 1.525805 0.000000 1.462358 4.183460 7.460801 2.402577 2.850095 5.072845 6.448413 0.000000 1.462369 4.850066 8.536176 2.402580 3.755090 6.113003 7.294175 2.402498 0.000000 2.099974 2.693182 6.316264 1.097847 2.149424 4.036969 5.007850 3.354403 2.639780 0.000000 2.121109 2.677403 6.324042 1.098725 2.164733 4.045417 4.996026 2.700259 2.660385 1.768109 0.000000 2.731181 2.061294 4.943028 2.177290 1.094154 2.605099 4.008670 2.526123 4.092989 3.071252 2.531030 0.000000 2.693205 2.108998 4.977278 2.159394 1.097273 2.640760 4.060135 3.208925 4.047699 2.485559 3.071018 1.776475 0.000000 3.987850 1.019695 3.981419 2.630705 2.043029 2.040416 2.638950 4.738178 4.938797 2.438694 2.939760 2.919346 2.426898 0.000000 4.989877 2.101043 2.690733 4.064723 2.646783 1.097401 2.153407 4.888568 6.319403 4.600088 4.268305 2.373381 2.981102 2.948934 0.000000 4.990803 2.103318 2.679600 4.056409 2.650967 1.097477 2.156473 5.304008 6.306953 4.224102 4.600243 2.978941 2.415344 2.408545 1.773151 0.000000 6.342966 2.699538 2.087487 5.016679 4.060546 2.166779 1.095775 6.867888 7.377457 4.890351 5.174822 4.569400 4.272934 2.457252 3.067334 2.511073 0.000000 6.348641 2.707025 2.094063 5.032327 4.062923 2.167695 1.096052 6.557066 7.396706 5.228440 4.894205 4.203000 4.617849 2.999626 2.500627 3.070207 1.769848 0.000000 2.129458 3.999621 6.906187 2.798066 2.637055 4.599625 6.057688 1.094360 3.354215 3.762217 3.258276 2.070822 2.807894 4.672083 4.286113 4.725401 6.574102 6.267607 0.000000 2.139000 4.202320 7.437990 2.617747 3.109303 5.134643 6.382468 1.096138 2.795490 3.652007 2.453199 2.631543 3.767873 4.840968 4.859927 5.578485 6.870315 6.307461 1.789177 0.000000 2.110774 5.264572 8.501021 3.354807 3.896633 6.123200 7.525470 1.097332 2.562484 4.188073 3.645557 3.567484 4.109616 5.781773 5.904126 6.283460 7.941091 7.648490 1.733618 1.767860 0.000000 2.113844 5.779872 9.400635 3.361955 4.559634 6.956449 8.220076 2.669860 1.095805 3.631081 3.683958 4.778621 4.707113 5.912072 7.089061 7.066943 8.339051 8.365008 3.585380 3.208793 2.359058 0.000000 2.133576 5.047409 8.743110 2.704302 4.117776 6.372256 7.447383 2.688883 1.096226 3.050799 2.493927 4.340491 4.651688 5.193017 6.518067 6.739124 7.573035 7.387584 3.748477 2.637219 2.884922 1.777331 0.000000 2.113562 4.991327 8.671728 2.653849 4.063728 6.307399 7.385388 3.362264 1.095847 2.415226 3.003703 4.643540 4.249679 4.852700 6.689792 6.433357 7.305226 7.541422 4.203859 3.784106 3.590421 1.755973 1.777407 0.000000 8.142777 4.472550 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4.3396 -47.9054 -0.4997 1.3039 3.0778 5.2691 -2688.6709 -263.4490 -124.9229 31.6708 -215.1073 -3.6620 4.6839 -2.8777 -0.7271 -498.8371 -563.8762 -68.6589 28.8416 -9.5138 -0.5451 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 0 114.0843 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/rA:26NNNCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s1;s1;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.798786 0.000000 7.482030 3.783989 0.000000 1.482653 2.473716 6.238455 0.000000 2.523689 1.479353 4.970544 1.542628 0.000000 5.012172 1.479226 2.478559 3.830587 2.494766 0.000000 6.278812 2.487228 1.476703 4.946991 3.842552 1.542354 0.000000 1.477145 4.451907 7.865247 2.470980 3.062796 5.438398 6.805732 0.000000 1.476904 4.894726 8.668672 2.450813 3.826130 6.241677 7.367194 2.443373 0.000000 2.098231 2.635054 6.361160 1.109089 2.164490 4.074360 4.985897 3.399818 2.575168 0.000000 2.173358 2.749894 6.351658 1.119829 2.177081 4.091565 5.031551 2.764821 2.825996 1.789332 0.000000 2.890390 2.094154 5.026210 2.189861 1.107105 2.670908 4.082422 2.866680 4.282773 3.085057 2.475747 0.000000 2.658023 2.184899 5.272521 2.170772 1.117338 2.866628 4.291258 3.254966 3.991469 2.575441 3.089520 1.789380 0.000000 4.019677 1.030775 4.062708 2.692757 2.083517 2.084326 2.688044 4.952215 4.916514 2.409271 3.094743 2.969114 2.516714 0.000000 5.151522 2.102248 2.726430 4.082609 2.708494 1.109807 2.174628 5.272957 6.467120 4.584093 4.194717 2.408244 3.187332 2.975711 0.000000 5.271471 2.185882 2.676589 4.282210 2.839845 1.116212 2.169418 5.722050 6.551990 4.469067 4.778089 3.088534 2.764047 2.542449 1.786754 0.000000 6.458084 2.754454 2.099374 5.116689 4.157292 2.171736 1.108598 7.195876 7.427861 4.915223 5.311170 4.649931 4.478616 2.520940 3.086506 2.505187 0.000000 6.332935 2.659553 2.191805 4.918625 4.047074 2.163922 1.114975 6.823199 7.319673 4.982357 4.757200 4.215178 4.736070 2.921666 2.523249 3.081931 1.786581 0.000000 2.129441 4.142014 7.233949 2.740962 2.725485 4.870913 6.322364 1.103121 3.399381 3.753301 3.122275 2.255924 2.810787 4.786006 4.580773 5.064623 6.808371 6.442460 0.000000 2.177654 4.725551 8.073035 2.795961 3.516329 5.735557 6.990706 1.121104 2.805337 3.767598 2.620863 3.164439 3.997726 5.299790 5.459427 6.202798 7.463052 6.834776 1.800446 0.000000 2.117930 5.469580 8.860804 3.417223 4.037743 6.426486 7.833097 1.104830 2.645650 4.207613 3.779776 3.870447 4.024057 5.909037 6.265913 6.604800 8.190438 7.899895 1.781943 1.800979 0.000000 2.121824 5.822009 9.556637 3.404805 4.625338 7.096190 8.307435 2.669629 1.105104 3.586716 3.835192 4.986704 4.614117 5.871026 7.273017 7.306838 8.380294 8.320167 3.648937 3.139697 2.391344 0.000000 2.181541 5.214274 8.963970 2.798841 4.283375 6.603002 7.623225 2.792540 1.120849 2.987107 2.716775 4.619296 4.693749 5.293398 6.752238 7.075429 7.741852 7.411338 3.825189 2.692246 3.081437 1.799156 0.000000 2.121889 4.899263 8.647834 2.678367 4.042327 6.293436 7.297211 3.397588 1.104953 2.319661 3.176562 4.734335 4.127915 4.688397 6.699511 6.557314 7.192935 7.286243 4.228392 3.822265 3.643490 1.787911 1.799782 0.000000 8.343913 4.579513 1.023466 7.050737 5.859053 3.390491 2.119591 8.803009 9.467778 7.069359 7.136814 5.988421 6.159617 4.704436 3.725763 3.555742 2.370441 2.645481 8.211781 8.995388 9.808397 10.386663 9.742564 9.372449 0.000000 7.676433 4.133924 1.024723 6.484169 5.175529 2.781883 2.111774 7.871615 8.924443 6.766306 6.507324 5.008328 5.544673 4.622266 2.602124 3.075064 2.989950 2.536933 7.168887 8.001091 8.867514 9.787230 9.166779 9.024708 1.697537 0.000000 5.7730329 0.4387656 0.4185880 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= 122 122 122 122 122 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 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= 3916 NPrTT= 19155 LenC2= 3636 LenP2D= 12405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -402.253576719350 -402.320447389740 -0.066870670390 -402.475900827806 -0.155453438066 -402.477058430811 -0.001157603005 -402.479322113107 -0.002263682296 -402.479331895403 -0.000009782295 -402.479336387219 -0.000004491816 -402.479447622677 -0.000111235458 -402.479447687972 -0.000000065295 -402.479447701016 -0.000000013045 -402.479447713209 -0.000000012192 -402.479447713565 -0.000000000356 -402.479447713578 -0.000000000014 -402.479447713586 -0.000000000008 -402.479447714 14 4.010632504185e+02 -1.884081248499e+03 6.066852639599e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31101952. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14419949e-02 5.69298082e-02 -5.92067698e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005617828 -0.000490238 0.006796219 -0.002179439 0.001094556 -0.012324453 0.013170438 -0.005006448 0.006545137 0.004803584 -0.005909493 0.009625780 0.000588186 0.008057986 -0.006840252 0.009262189 0.009496664 -0.002832762 -0.002188578 -0.001743276 -0.002059523 -0.009608867 -0.011410060 0.009323179 -0.004872326 0.001673670 0.009603142 -0.000851858 0.006054776 0.003618283 0.003247133 0.001685345 -0.013639573 -0.001661278 -0.005465004 -0.002379788 -0.005761580 -0.005439910 0.012590554 0.001404233 0.010531758 0.001478283 -0.002068708 -0.006193428 -0.003545916 0.006469088 -0.005738248 0.011930456 -0.001217524 0.006513688 0.003899060 -0.011025238 0.005749907 -0.011182489 0.006137016 -0.001756354 0.000817787 0.003271037 -0.000685073 -0.014562564 -0.006445849 0.000809792 0.000947874 -0.004450766 -0.003979381 0.001216117 -0.003111192 0.003697972 -0.014620869 0.002299832 0.005724594 0.002132805 0.011532352 0.005118425 0.003110068 -0.001124060 -0.012392221 0.000353442 0.014620869 0.006744701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -402.491684874895 -402.491716553958 -0.000031679063 -402.491716630251 -0.000000076293 -402.491716710185 -0.000000079933 -402.491716722313 -0.000000012128 -402.491716723002 -0.000000000690 -402.491716723056 -0.000000000053 -402.491716723060 -0.000000000004 -402.491716723 8 4.003927960498e+02 -1.864774769934e+03 5.975573018816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31098526. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -13.982782 -13.971868 -13.967149 -9.913176 -9.909444 -9.908293 -9.906999 -9.904578 -9.903810 -0.830593 -0.812479 -0.786590 -0.670533 -0.629837 -0.621070 -0.560694 -0.535319 -0.508210 -0.440839 -0.429548 -0.423307 -0.410332 -0.401342 -0.384034 -0.368889 -0.353805 -0.349578 -0.336850 -0.327702 -0.317024 -0.314261 -0.295965 -0.292777 -0.285986 -0.169821 -0.160329 -0.152699 0.057671 0.076190 0.083115 0.101847 0.111251 0.112119 0.128536 0.131090 0.137442 0.147450 0.149907 0.159759 0.167335 0.173883 0.181638 0.183640 0.193117 0.197571 0.208492 0.209043 0.217314 0.224190 0.242102 0.249312 0.260143 0.261089 0.280124 0.296740 0.306598 0.314277 0.319095 0.335090 0.357857 0.368569 0.373003 0.384643 0.390644 0.405442 0.418263 0.438648 0.474877 0.491752 0.511486 0.524414 0.578359 0.618584 0.637989 0.666728 0.711454 0.762237 0.808077 0.831566 0.874637 0.896646 0.902284 0.937959 0.945619 0.950115 0.977961 0.991144 1.014195 1.020453 1.038767 1.045769 1.066473 1.084747 1.117285 1.120750 1.134782 1.156706 1.180663 1.215272 1.236889 1.273271 1.323164 1.386844 1.477830 1.581512 22.503121 22.545255 22.584076 22.599309 22.629284 22.657102 31.463637 31.522175 31.529014 22.050345 22.049227 22.050395 15.959806 15.958301 15.958559 15.958833 15.957837 15.957807 1.727634 1.752643 1.824294 1.494479 1.415837 1.590324 1.542775 1.325018 1.435351 1.226912 1.033327 1.164592 1.133449 1.225892 1.169889 1.063651 1.328946 1.434350 1.045177 1.168057 1.141467 1.312827 1.177200 1.363933 1.286518 1.590610 1.637660 1.682476 1.276895 1.160554 1.055421 1.100994 1.436157 1.147893 1.239831 1.174507 1.236041 1.154887 1.149582 1.060738 1.127373 1.313660 1.266408 1.140746 1.393397 1.173242 1.515954 1.525581 1.396404 1.354807 1.625616 1.065157 1.560170 1.450730 1.797110 1.169773 1.241410 1.156370 1.710451 1.123848 1.783085 1.866074 2.252572 2.238640 2.059036 1.803112 2.257978 1.779023 2.516616 2.482484 2.228217 2.198163 2.008280 2.079207 2.054255 2.211017 2.295931 2.346561 2.627034 2.661198 2.884064 2.943335 2.794750 3.024338 2.979259 3.200125 2.883192 2.875256 2.780233 2.582764 2.610516 2.682409 2.551262 2.559605 2.549341 2.638654 2.580155 2.596140 2.647533 2.649508 2.902837 2.618658 3.114603 3.156446 3.860162 3.510746 57.398628 57.398959 57.405913 57.397223 57.382826 57.383333 80.073994 80.072651 80.072565 4.003927960498D+02 PT732.900S 2017-06-16T20:04:55.000+02:00 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 H H H H H H H H H H H H H H H H H -0.046810 -0.261370 -0.530249 -0.383394 -0.403143 -0.364821 -0.426252 -0.658397 -0.635121 0.207645 0.198673 0.231307 0.205096 0.233589 0.196316 0.209175 0.202780 0.206522 0.240774 0.196948 0.220950 0.228134 0.190563 0.226829 0.263746 0.250510 0.00000 -9.90829 -9.90700 -9.90458 -9.90381 -0.83059 -0.81248 -0.78659 -0.67053 -0.62984 -0.62107 -0.56069 -0.53532 -0.50821 -0.44084 -0.42955 -0.42331 -0.41033 -0.40134 -0.38403 -0.36889 -0.35380 -0.34958 -0.33685 -0.32770 -0.31702 -0.31426 -0.29596 -0.29278 -0.28599 -0.16982 -0.16033 -0.15270 0.05767 0.07619 0.08311 0.10185 0.11125 0.11212 0.12854 0.13109 0.13744 0.14745 0.14991 0.15976 0.16733 0.17388 0.18164 0.18364 0.19312 0.19757 0.20849 0.20904 0.21731 0.22419 0.24210 0.24931 0.26014 0.26109 0.28012 0.29674 0.30660 0.31428 0.31910 0.33509 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0.09940 0.19476 0.23213 -0.43403 -0.84654 0.21857 -0.16012 -0.25893 0.46087 -0.00014 0.17161 -0.02823 -0.12072 0.18635 0.11146 0.21307 0.19805 0.08778 0.35423 0.02104 0.26702 0.38737 0.09290 -0.08363 0.00717 0.00504 -0.00111 -0.00012 -0.00159 -0.00029 -0.00342 0.00442 -0.00094 0.00001 0.00012 0.00135 0.00074 0.00015 0.00014 -0.00054 0.00005 0.00000 -0.00018 0.00292 0.01422 0.00603 -0.00033 -0.01818 -0.02024 0.03852 -0.02091 -0.11477 -0.00676 0.07409 0.00310 0.03227 -0.06824 0.05334 -0.05037 -0.08285 -0.01618 0.00201 -0.00075 -0.03175 -0.08561 0.01235 -0.05897 -0.01833 -0.01788 -0.00371 -0.54289 0.60706 -0.29543 -0.45066 0.06750 -0.52860 -0.07810 -0.93940 0.28164 -0.30522 0.40013 0.63452 0.74313 0.03946 -0.23580 -0.44092 -0.35529 -0.17860 -0.38481 -0.64361 0.17406 -0.46083 0.12176 0.03272 -0.11450 -0.02348 -0.14078 0.06889 0.08340 0.29511 -0.12268 0.02553 -0.08951 -0.18850 -0.19336 0.03658 -0.10977 0.14535 0.07393 -0.09543 0.03983 0.20811 -0.53011 0.14583 -0.71166 -0.31770 -0.87760 0.63681 -0.15555 -0.34859 -1.08890 0.15926 0.10768 -0.76414 -0.42840 -0.46121 -0.22830 0.81579 1.43020 -0.04966 0.10085 0.15303 -0.10540 0.24355 0.04732 0.07306 0.17714 -0.04827 -0.15325 -0.22540 0.00576 -0.05233 0.09018 0.02111 -0.11262 -0.35089 -0.16890 0.17673 -0.00747 0.00114 -0.00037 0.00037 0.03670 0.01729 -0.06273 -0.00461 -0.00137 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 H 1S 2S 11 H 1S 2S 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 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 H 1S|2S|11 H 1S|2S|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 1.15940 0.83095 0.83386 0.72364 0.89390 0.89256 1.22055 0.07136 0.03943 0.42068 1.15936 0.83101 0.83281 0.76247 0.89355 0.92603 1.22271 0.08598 0.12675 0.45462 1.15929 0.83125 0.83061 0.75990 0.91558 0.95569 1.20809 0.17469 0.19653 0.54818 1.17437 0.81416 0.73349 0.62009 0.80817 0.89669 0.91444 0.03481 0.14364 0.20408 1.17434 0.81424 0.73248 0.61846 0.81279 0.88667 0.92813 0.02888 0.14940 0.22990 1.17436 0.81426 0.73494 0.60193 0.80992 0.88109 0.93099 0.01990 0.14365 0.22462 1.17435 0.81428 0.73142 0.62007 0.80515 0.88014 0.93205 0.06257 0.15342 0.21864 1.17430 0.81435 0.73365 0.69074 0.94169 0.82002 0.91275 0.22127 0.10716 0.20556 1.17431 0.81433 0.73485 0.67965 0.85757 0.88467 0.92807 0.14954 0.17404 0.21331 0.51607 0.29190 0.50974 0.29389 0.51808 0.27192 0.51094 0.28485 0.50767 0.25757 0.51607 0.29017 0.51154 0.28230 0.51635 0.29069 0.51291 0.28093 0.51568 0.25075 0.50813 0.30638 0.51328 0.26781 0.51330 0.26695 0.50877 0.30510 0.51385 0.26292 0.50334 0.22104 0.50317 0.23566 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 H H H H H H H H H H H H H H H H H -0.086338 -0.295283 -0.579826 -0.343930 -0.375292 -0.335662 -0.392102 -0.621495 -0.610330 0.192028 0.196365 0.210007 0.204211 0.234758 0.193759 0.206165 0.192959 0.206153 0.233567 0.185484 0.218905 0.219755 0.186123 0.223227 0.275617 0.261174 0.00000 1.14054137e-01 1.35518545e-01 -4.06979796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2899 0.3445 -1.0344 1.1282 -50.2400 -54.4808 -62.6690 1.5198 -2.7409 3.2798 5.5566 1.3158 -6.8724 1.5198 -2.7409 3.2798 36.2318 4.6411 3.5593 4.8645 8.9653 -30.9432 -0.2371 1.3000 3.4711 7.6454 -2696.7137 -278.2417 -124.3766 38.4076 -158.6933 -21.9056 7.0284 -8.7744 0.4964 -531.9565 -586.4950 -70.3030 35.4161 -13.1873 -6.8222 0 -402.4917167 5.657E-9 1.642E-5 4.1311945,0.9782834,-5.1094779,1.1299683,-2.0378193,2.4384673 C01 [X(C6H17N3)] 0.1140541 0.1355185 -0.4069798 @ 0.000027373 0.000006085 -0.000001205 -0.000000018 -0.000006597 -0.000000799 0.000017235 -0.000001340 -0.000058101 -0.000032607 0.000004318 0.000012165 0.000008416 0.000018637 0.000011209 0.000004495 -0.000003744 0.000028805 0.000018312 -0.000007641 0.000002730 -0.000010409 -0.000048059 0.000041271 -0.000031918 0.000040661 0.000022660 -0.000000100 0.000000260 -0.000006356 -0.000005509 -0.000002983 -0.000011291 -0.000012440 -0.000003779 -0.000021310 0.000009241 -0.000024818 0.000005921 -0.000009802 0.000011752 -0.000006828 -0.000006389 0.000000148 -0.000004649 -0.000002494 0.000001365 -0.000005277 -0.000003701 0.000002949 -0.000002461 0.000001186 -0.000005876 0.000003306 0.000007282 -0.000000212 -0.000005677 0.000012916 -0.000006618 -0.000015165 0.000007491 0.000022621 -0.000022319 0.000022594 -0.000012877 -0.000007508 0.000002768 0.000004506 0.000003011 0.000009326 0.000001103 0.000000214 -0.000025332 -0.000005232 0.000022421 -0.000007916 0.000015371 0.000015232 114.0843 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/rA:26NNNCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s1;s1;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000090424 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.0843 0 1 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/rA:26NNNCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s1;s1;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24536.inp" -scrdir="/scratch/" chk=000090424-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090424 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000059 0.000017 0.021705 0.006552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.586248e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 464.3329751608 124 284 124 37 37 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 0 114.0843 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/rA:26NNNCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s1;s1;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.798785 0.000000 7.482030 3.783990 0.000000 1.482652 2.473716 6.238456 0.000000 2.523689 1.479352 4.970543 1.542628 0.000000 5.012172 1.479226 2.478559 3.830587 2.494765 0.000000 6.278812 2.487228 1.476703 4.946992 3.842552 1.542355 0.000000 1.477145 4.451906 7.865247 2.470980 3.062797 5.438398 6.805732 0.000000 1.476904 4.894725 8.668672 2.450812 3.826130 6.241676 7.367193 2.443372 0.000000 2.098231 2.635054 6.361160 1.109088 2.164490 4.074359 4.985896 3.399817 2.575168 0.000000 2.173358 2.749893 6.351657 1.119829 2.177081 4.091565 5.031551 2.764821 2.825995 1.789331 0.000000 2.890390 2.094154 5.026210 2.189862 1.107106 2.670908 4.082422 2.866681 4.282773 3.085057 2.475747 0.000000 2.658023 2.184899 5.272522 2.170772 1.117338 2.866628 4.291258 3.254965 3.991469 2.575441 3.089520 1.789380 0.000000 4.019676 1.030775 4.062708 2.692757 2.083517 2.084326 2.688043 4.952215 4.916514 2.409271 3.094743 2.969114 2.516714 0.000000 5.151521 2.102248 2.726430 4.082609 2.708493 1.109807 2.174628 5.272957 6.467119 4.584092 4.194717 2.408243 3.187332 2.975711 0.000000 5.271470 2.185882 2.676590 4.282210 2.839844 1.116212 2.169418 5.722049 6.551989 4.469067 4.778088 3.088533 2.764047 2.542448 1.786754 0.000000 6.458083 2.754454 2.099374 5.116689 4.157291 2.171736 1.108598 7.195876 7.427860 4.915223 5.311169 4.649930 4.478616 2.520939 3.086506 2.505188 0.000000 6.332935 2.659553 2.191805 4.918625 4.047074 2.163922 1.114975 6.823199 7.319673 4.982357 4.757200 4.215178 4.736071 2.921665 2.523249 3.081931 1.786580 0.000000 2.129442 4.142014 7.233949 2.740962 2.725485 4.870912 6.322364 1.103121 3.399381 3.753301 3.122275 2.255924 2.810786 4.786006 4.580773 5.064622 6.808371 6.442460 0.000000 2.177655 4.725551 8.073035 2.795961 3.516330 5.735557 6.990706 1.121105 2.805337 3.767598 2.620863 3.164439 3.997726 5.299790 5.459427 6.202798 7.463051 6.834777 1.800447 0.000000 2.117930 5.469580 8.860804 3.417223 4.037743 6.426486 7.833097 1.104830 2.645651 4.207614 3.779777 3.870447 4.024057 5.909037 6.265913 6.604799 8.190438 7.899895 1.781943 1.800979 0.000000 2.121824 5.822009 9.556637 3.404804 4.625338 7.096190 8.307435 2.669629 1.105104 3.586715 3.835191 4.986703 4.614116 5.871026 7.273016 7.306837 8.380293 8.320167 3.648936 3.139696 2.391344 0.000000 2.181541 5.214274 8.963970 2.798841 4.283376 6.603002 7.623225 2.792540 1.120849 2.987107 2.716776 4.619297 4.693749 5.293399 6.752239 7.075429 7.741852 7.411339 3.825189 2.692246 3.081437 1.799156 0.000000 2.121890 4.899263 8.647835 2.678367 4.042328 6.293436 7.297212 3.397588 1.104953 2.319662 3.176562 4.734335 4.127915 4.688397 6.699512 6.557314 7.192935 7.286243 4.228392 3.822265 3.643491 1.787911 1.799782 0.000000 8.343912 4.579514 1.023465 7.050737 5.859052 3.390491 2.119591 8.803008 9.467777 7.069359 7.136814 5.988420 6.159617 4.704436 3.725763 3.555743 2.370442 2.645481 8.211780 8.995388 9.808397 10.386663 9.742564 9.372449 0.000000 7.676433 4.133925 1.024723 6.484170 5.175529 2.781883 2.111774 7.871616 8.924443 6.766306 6.507325 5.008328 5.544674 4.622266 2.602124 3.075064 2.989950 2.536934 7.168888 8.001092 8.867514 9.787230 9.166780 9.024709 1.697536 0.000000 C6H17N3 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 0 114.0843 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/rA:26NNNCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s3s6;s1;s1;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 5.7730338 0.4387656 0.4185880 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= 3916 NPrTT= 19155 LenC2= 3636 LenP2D= 12405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -402.282104690835 -402.343176174408 -0.061071483573 -402.488238476322 -0.145062301914 -402.489217973157 -0.000979496834 -402.491586624070 -0.002368650913 -402.491596062631 -0.000009438561 -402.491601095909 -0.000005033278 -402.491717352989 -0.000116257080 -402.491717380607 -0.000000027618 -402.491717411243 -0.000000030636 -402.491717417401 -0.000000006158 -402.491717418003 -0.000000000602 -402.491717418010 -0.000000000008 -402.491717418005 0.000000000006 -402.491717418 14 4.003927950222e+02 -1.864774804442e+03 5.975573168412e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31098738. IVT= 66430 IEndB= 66430 NGot= 939524096 MDV= 909422542 LenX= 909422542 LenY= 909406725 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= 7750 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31097204. 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= 7750 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= 3.97D-15 1.23D-09 XBig12= 7.73D+01 2.05D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.97D-15 1.23D-09 XBig12= 5.22D+00 4.12D-01. 78 vectors produced by pass 2 Test12= 3.97D-15 1.23D-09 XBig12= 8.96D-03 1.53D-02. 78 vectors produced by pass 3 Test12= 3.97D-15 1.23D-09 XBig12= 1.44D-06 1.53D-04. 28 vectors produced by pass 4 Test12= 3.97D-15 1.23D-09 XBig12= 2.46D-11 6.36D-07. 3 vectors produced by pass 5 Test12= 3.97D-15 1.23D-09 XBig12= 4.67D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 343 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.936 0.506 82.213 -0.747 0.440 70.023 139.336 0.091 131.141 -1.126 1.812 115.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641.300S 2017-06-16T20:07:44.000+02:00 -13.98278 -13.97187 -13.96715 -9.91318 -9.90944 -9.90829 -9.90700 -9.90458 -9.90381 -0.83059 -0.81248 -0.78659 -0.67053 -0.62984 -0.62107 -0.56069 -0.53532 -0.50821 -0.44084 -0.42955 -0.42331 -0.41033 -0.40134 -0.38403 -0.36889 -0.35380 -0.34958 -0.33685 -0.32770 -0.31702 -0.31426 -0.29596 -0.29278 -0.28599 -0.16982 -0.16033 -0.15270 0.05767 0.07619 0.08311 0.10185 0.11125 0.11212 0.12854 0.13109 0.13744 0.14745 0.14991 0.15976 0.16733 0.17388 0.18164 0.18364 0.19312 0.19757 0.20849 0.20904 0.21731 0.22419 0.24210 0.24931 0.26014 0.26109 0.28012 0.29673 0.30659 0.31427 0.31909 0.33509 0.35786 0.36857 0.37300 0.38464 0.39064 0.40544 0.41826 0.43864 0.47488 0.49175 0.51149 0.52442 0.57836 0.61858 0.63799 0.66673 0.71145 0.76224 0.80808 0.83156 0.87464 0.89665 0.90229 0.93796 0.94562 0.95012 0.97796 0.99115 1.01420 1.02045 1.03877 1.04577 1.06647 1.08475 1.11728 1.12075 1.13478 1.15671 1.18066 1.21527 1.23689 1.27327 1.32317 1.38684 1.47783 1.58151 22.50312 22.54526 22.58408 22.59931 22.62928 22.65710 31.46364 31.52218 31.52901 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 H H H H H H H H H H H H H H H H H -0.086331 -0.295272 -0.579826 -0.343945 -0.375273 -0.335672 -0.392102 -0.621519 -0.610332 0.192027 0.196368 0.210004 0.204204 0.234755 0.193762 0.206166 0.192959 0.206153 0.233572 0.185492 0.218907 0.219756 0.186126 0.223230 0.275617 0.261174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N C C C C C C -0.086331 -0.060517 -0.043035 0.044449 0.038935 0.064255 0.007011 0.016453 0.018780 0.00000 1.12939437e-01 -1.29774513e-01 4.09129831e-01 1.12936300e+02 5.06133033e-01 8.22126223e+01 -7.47368168e-01 4.40029375e-01 7.00229463e+01 -19.5077 -5.4066 -0.0005 -0.0002 0.0006 6.9254 39.2030 45.5640 74.1422 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 38.5969 45.4706 74.1152 101.0112 117.2368 154.6150 196.0961 216.2256 230.0565 243.9067 266.4294 329.8097 354.9302 423.3959 472.8985 509.4285 600.9906 690.6330 799.6333 809.4712 821.6678 957.1169 1006.9060 1029.6415 1032.6897 1061.4321 1065.1966 1083.0259 1093.3645 1112.7146 1125.6789 1144.8372 1152.7457 1222.8903 1235.7079 1245.7007 1264.7254 1279.3284 1285.3637 1304.6990 1345.4225 1378.2104 1396.2079 1417.6629 1440.5823 1456.8291 1461.2812 1462.8334 1473.7347 1477.5993 1481.2871 1485.0623 1491.9019 1498.4346 1643.4454 2840.1165 2849.2292 2866.2315 2887.5426 2895.0504 2912.4084 2981.7937 2990.6215 3013.3423 3015.3458 3018.2502 3027.4864 3074.4365 3084.8316 3416.2866 3464.2543 3591.6764 2.8823 2.1987 3.4837 1.9773 2.3424 2.2649 2.1494 1.3109 1.1933 1.2395 2.2680 2.4135 2.6528 2.3840 2.8027 3.4734 1.3021 1.2717 1.1565 1.4700 2.2303 1.7735 2.8323 2.2187 1.5049 2.2297 1.6853 1.8567 1.5202 2.3323 1.3040 2.2311 2.4358 2.1622 1.4425 1.2962 2.5405 1.1249 1.1431 1.3280 1.3471 1.4233 1.4857 1.1466 1.1691 1.1475 1.0680 1.0984 1.0606 1.0581 1.0796 1.0576 1.0895 1.0808 1.0935 1.0574 1.0613 1.0655 1.0684 1.0684 1.0669 1.0891 1.0869 1.0964 1.0722 1.0916 1.0718 1.1010 1.1002 1.0738 1.0450 1.0977 0.0025 0.0027 0.0113 0.0119 0.0190 0.0319 0.0487 0.0361 0.0372 0.0434 0.0949 0.1547 0.1969 0.2518 0.3693 0.5311 0.2771 0.3574 0.4357 0.5675 0.8872 0.9572 1.6919 1.3859 0.9456 1.4801 1.1266 1.2831 1.0708 1.7014 0.9736 1.7229 1.9070 1.9051 1.2977 1.1851 2.3942 1.0847 1.1127 1.3319 1.4367 1.5929 1.7064 1.3577 1.4295 1.4349 1.3437 1.3849 1.3572 1.3611 1.3957 1.3743 1.4288 1.4298 1.7402 5.0254 5.0762 5.1572 5.2483 5.2759 5.3317 5.7054 5.7277 5.8655 5.7437 5.8588 5.7881 6.1315 6.1687 7.3836 7.3892 8.3430 0.2946 0.2191 0.4604 3.6887 6.1293 4.8117 8.9023 27.4808 13.6854 0.2989 9.7759 15.6213 3.1275 0.4795 2.2017 8.7597 249.5713 97.0844 3.2070 1.0773 14.1986 0.8030 7.0924 25.6599 13.7555 1.2900 15.1211 11.4245 10.4699 5.0115 29.5356 24.1630 54.3914 5.1507 9.8758 7.4431 6.7290 2.6617 0.6415 0.9859 0.8679 2.5000 1.1837 1.8507 0.4105 24.5604 1.8165 13.5916 7.1014 23.7403 5.8439 15.8855 3.5493 3.1504 40.7274 74.3447 96.6861 123.3693 98.4019 53.9380 186.2673 7.0340 8.6380 69.9582 33.4931 102.4805 46.9554 36.0074 46.6466 2.8315 0.8614 0.3566 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.03 -0.04 0.00 0.05 0.13 0.01 -0.06 -0.13 -0.01 0.03 0.08 0.00 0.09 0.19 -0.01 0.06 0.13 0.01 -0.06 -0.12 -0.05 -0.01 -0.14 0.03 -0.05 -0.06 0.08 0.03 0.08 -0.11 0.02 0.08 -0.01 0.03 0.30 0.02 0.20 0.21 -0.02 0.08 0.05 0.08 -0.02 0.28 -0.10 0.22 0.15 -0.08 0.03 -0.27 0.12 -0.21 -0.14 -0.05 -0.01 -0.13 -0.14 0.05 -0.15 -0.03 -0.06 -0.23 0.05 -0.10 -0.16 -0.05 0.01 -0.07 0.09 -0.07 0.01 0.00 -0.09 -0.28 0.09 -0.13 -0.02 -0.01 -0.04 0.00 0.00 -0.02 -0.14 -0.01 0.03 0.15 0.01 -0.01 -0.02 -0.01 0.03 -0.02 0.00 0.04 0.04 -0.01 -0.05 -0.09 0.04 0.01 -0.10 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