Gaussian 09 GINC-KIMIK2023 CBGUSER 000295606 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,9,7,6,4,8,5,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s5;s7;s9;s1s2s8;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29452.inp" -scrdir="/scratch/" chk=000295606.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295606 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 28 11 5 23 24 5 6 12 13 8 14 7 15 16 9 17 18 11 19 20 10 21 22 25 26 27 1.3797 0.9941 1.2073 1.4817 1.0137 1.014 1.5419 1.5344 1.1068 1.1079 1.5609 1.1256 1.5337 1.1073 1.1096 1.5354 1.1068 1.1069 1.4935 1.1112 1.1107 1.5271 1.1078 1.1077 1.0958 1.0958 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 5 5 23 5 5 5 6 6 12 3 3 3 4 4 8 4 4 4 7 7 15 6 6 6 9 9 17 5 5 5 11 11 19 7 7 7 10 10 21 9 9 9 25 25 26 1 1 2 1 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 10 10 10 10 10 10 11 11 11 28 23 24 24 6 12 13 12 13 13 4 8 14 8 14 14 7 15 16 15 16 16 9 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 25 26 27 26 27 27 2 8 8 112.8878 112.3062 112.011 108.2011 111.4413 110.5196 109.5604 109.8751 109.6272 105.6518 110.1616 111.9052 107.1998 109.8847 109.5802 108.0296 111.4019 109.9131 109.5883 110.0712 110.2327 105.4653 111.3223 110.0498 110.0807 109.7202 109.7372 105.7815 111.0843 110.6668 110.3398 110.6236 108.3065 105.6566 111.7326 109.8337 109.8476 109.7434 109.7231 105.7877 111.1523 111.6247 111.6124 107.4179 107.4037 107.4017 119.5993 109.806 130.5916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 28 28 23 23 23 24 24 24 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 3 3 3 4 4 4 14 14 14 4 4 4 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 5 5 19 19 20 20 7 7 7 21 21 21 22 22 22 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 2 8 4 8 14 4 8 14 3 8 14 3 8 14 3 8 14 7 15 16 7 15 16 7 15 16 11 19 20 11 19 20 11 19 20 9 17 18 9 17 18 9 17 18 10 21 22 10 21 22 10 21 22 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 -0.119 179.3128 -55.9095 66.6493 -175.0773 -177.9153 -55.3565 62.9169 -66.5596 169.7005 51.1467 55.9188 -67.8211 173.6251 171.9393 48.1994 -70.3544 179.5271 -58.1951 57.2689 56.6789 178.9567 -65.5794 -59.0106 63.2672 178.7312 164.9866 -71.7221 44.8576 -72.2971 50.9942 167.5739 47.2082 170.4994 -72.9208 -179.9369 -58.0635 58.1469 57.8765 179.7499 -64.0397 -58.0511 63.8222 -179.9673 179.8976 57.8678 -58.0888 57.8332 -64.1966 179.8469 -57.9872 179.983 64.0264 128.9835 -51.6672 5.6674 -174.9833 -109.6881 69.6613 179.9016 -60.1877 60.0173 -58.0167 61.894 -177.901 57.8164 177.7271 -62.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4648 LenP2D= 15662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00249 0.00269 0.00299 0.00316 0.00364 0.00407 0.00468 0.01601 0.01961 0.03431 0.03449 0.03474 0.03519 0.03757 0.03912 0.04397 0.04754 0.04775 0.04799 0.04848 0.05046 0.05415 0.05481 0.05572 0.05826 0.08380 0.08404 0.08412 0.08488 0.09109 0.12242 0.12257 0.12269 0.12294 0.12998 0.15053 0.15920 0.16000 0.16006 0.16045 0.16264 0.17374 0.18722 0.21836 0.21906 0.22013 0.22588 0.22967 0.23609 0.25701 0.26511 0.28976 0.29072 0.29173 0.29521 0.30973 0.31188 0.32356 0.32554 0.32662 0.32836 0.32838 0.32874 0.32885 0.32940 0.32947 0.32966 0.33237 0.33867 0.34146 0.34253 0.35878 0.45346 0.46790 0.48582 0.52436 0.86332 RFO step: Lambda=-1.37048936D-07. 1 2 3 0.00104161 0.00000126 0.00000000 0.00000102 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.65951 1.88363 2.36755 2.77758 1.93661 1.93421 2.92496 2.91699 2.10144 2.09384 2.98483 2.09280 2.91961 2.09786 2.09145 2.92157 2.09898 2.09886 2.85402 2.08480 2.08962 2.91780 2.09594 2.09604 2.08954 2.09128 2.09119 1.90084 1.99997 2.02003 1.96983 1.97745 1.89581 1.90671 1.91476 1.91240 1.85247 1.91523 1.96497 1.88011 1.93756 1.89809 1.86527 1.97256 1.90223 1.89722 1.90771 1.92199 1.85856 1.97410 1.90847 1.91469 1.90429 1.90505 1.85331 1.95212 1.92273 1.88284 1.92275 1.88123 1.90062 1.97275 1.90374 1.90445 1.91277 1.91230 1.85402 1.94711 1.93692 1.93700 1.88117 1.88125 1.87757 2.12098 1.96017 2.20159 -0.00571 -3.11680 -1.00031 1.16708 -3.06402 2.94372 -1.17208 0.88000 -1.15097 2.94896 0.90157 0.98145 -1.20180 3.03399 2.99489 0.81164 -1.23576 3.04986 -1.10857 0.91046 0.92803 3.05278 -1.21137 -1.09917 1.02559 3.04462 2.95637 -1.18214 0.89044 -1.17180 0.97288 3.04546 0.89553 3.04021 -1.17040 3.12802 -1.02928 0.99665 1.00635 3.13223 -1.12502 -1.02964 1.09624 3.12217 3.13027 0.99784 -1.02057 1.00204 -1.13040 3.13437 -1.01616 3.13459 1.11618 2.05895 -1.05045 -0.08572 3.08807 -2.15735 1.01644 3.14024 -1.04485 1.04198 -1.01557 1.08252 -3.11383 1.01230 3.11040 -1.08596 -0.00015 0.00000 0.00018 0.00007 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00010 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 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 0.00003 -0.00002 -0.00001 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 -0.00004 0.00005 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 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 -0.00001 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 -0.00001 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 -0.00012 0.00003 0.00017 0.00040 0.00006 0.00007 -0.00016 0.00006 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 -0.00004 0.00004 -0.00003 -0.00003 -0.00029 0.00002 0.00000 0.00006 -0.00003 -0.00002 -0.00004 -0.00005 -0.00005 -0.00023 -0.00060 -0.00050 -0.00056 0.00000 0.00003 0.00010 -0.00002 -0.00007 -0.00004 -0.00015 -0.00011 -0.00001 0.00030 -0.00009 0.00004 -0.00006 0.00002 0.00013 0.00000 -0.00003 -0.00007 0.00006 0.00002 -0.00004 -0.00004 -0.00001 0.00000 0.00016 -0.00016 -0.00002 -0.00002 -0.00003 0.00007 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00023 0.00020 0.00004 0.00006 0.00018 -0.00014 0.00007 0.00005 0.00194 0.00214 0.00213 0.00029 0.00032 0.00015 0.00029 0.00032 0.00014 0.00031 0.00034 0.00017 0.00020 0.00018 0.00018 0.00018 0.00016 0.00015 0.00027 0.00025 0.00025 0.00124 0.00121 0.00119 0.00120 0.00117 0.00115 0.00129 0.00126 0.00124 0.00019 0.00019 0.00018 0.00020 0.00020 0.00020 0.00030 0.00030 0.00029 -0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00210 -0.00197 -0.00199 -0.00186 -0.00204 -0.00192 -0.00014 -0.00013 -0.00016 -0.00016 -0.00015 -0.00018 -0.00016 -0.00015 -0.00018 -0.00020 -0.00001 0.00013 -0.00002 0.00006 0.00003 -0.00004 -0.00001 0.00001 -0.00001 -0.00008 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00014 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00013 -0.00004 -0.00014 0.00018 -0.00005 0.00004 -0.00005 0.00003 -0.00001 -0.00021 -0.00006 0.00006 0.00015 0.00009 -0.00004 0.00002 -0.00010 0.00001 0.00003 0.00009 -0.00005 -0.00004 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00013 -0.00011 0.00016 0.00014 -0.00006 -0.00007 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 0.00014 -0.00017 0.00010 0.00008 -0.00066 -0.00074 -0.00079 -0.00044 -0.00053 -0.00058 0.00012 0.00036 0.00013 0.00021 0.00045 0.00022 0.00032 0.00056 0.00033 -0.00066 -0.00066 -0.00061 -0.00083 -0.00083 -0.00077 -0.00086 -0.00086 -0.00080 -0.00038 -0.00027 -0.00048 -0.00051 -0.00040 -0.00061 -0.00024 -0.00014 -0.00035 -0.00032 -0.00034 -0.00032 -0.00032 -0.00035 -0.00033 -0.00045 -0.00048 -0.00046 -0.00018 -0.00016 -0.00020 -0.00012 -0.00010 -0.00014 -0.00014 -0.00013 -0.00016 -0.00105 -0.00108 -0.00099 -0.00102 -0.00109 -0.00112 -0.00010 -0.00011 -0.00008 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00008 -0.00031 0.00002 0.00030 0.00038 0.00011 0.00011 -0.00020 0.00005 -0.00004 -0.00001 -0.00008 0.00005 0.00004 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00043 0.00002 0.00000 0.00005 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00018 -0.00061 -0.00063 -0.00059 -0.00015 0.00021 0.00005 0.00003 -0.00012 -0.00001 -0.00015 -0.00032 -0.00007 0.00036 0.00006 0.00013 -0.00010 0.00004 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00016 -0.00030 -0.00013 0.00014 0.00011 0.00001 -0.00005 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00020 0.00033 -0.00014 0.00016 0.00026 -0.00079 -0.00067 -0.00074 0.00149 0.00161 0.00155 0.00041 0.00069 0.00028 0.00050 0.00077 0.00036 0.00063 0.00090 0.00050 -0.00046 -0.00049 -0.00043 -0.00065 -0.00068 -0.00062 -0.00059 -0.00061 -0.00055 0.00086 0.00094 0.00071 0.00069 0.00077 0.00054 0.00104 0.00112 0.00089 -0.00013 -0.00015 -0.00014 -0.00012 -0.00014 -0.00014 -0.00015 -0.00017 -0.00017 -0.00018 -0.00014 -0.00019 -0.00016 -0.00011 -0.00017 -0.00016 -0.00012 -0.00017 -0.00314 -0.00304 -0.00298 -0.00288 -0.00314 -0.00304 -0.00023 -0.00024 -0.00024 -0.00027 -0.00027 -0.00028 -0.00025 -0.00026 -0.00026 2.65919 1.88365 2.36785 2.77796 1.93672 1.93432 2.92476 2.91704 2.10140 2.09384 2.98475 2.09285 2.91965 2.09785 2.09143 2.92158 2.09896 2.09884 2.85359 2.08482 2.08962 2.91785 2.09592 2.09601 2.08949 2.09123 2.09114 1.90066 1.99936 2.01940 1.96924 1.97730 1.89602 1.90676 1.91479 1.91228 1.85246 1.91508 1.96464 1.88004 1.93792 1.89814 1.86540 1.97246 1.90227 1.89725 1.90772 1.92200 1.85858 1.97411 1.90846 1.91470 1.90427 1.90504 1.85332 1.95228 1.92244 1.88271 1.92288 1.88134 1.90063 1.97270 1.90375 1.90450 1.91276 1.91230 1.85404 1.94710 1.93689 1.93698 1.88118 1.88127 1.87759 2.12078 1.96050 2.20145 -0.00554 -3.11654 -1.00110 1.16641 -3.06476 2.94521 -1.17047 0.88155 -1.15056 2.94964 0.90184 0.98195 -1.20103 3.03435 2.99552 0.81254 -1.23526 3.04940 -1.10906 0.91003 0.92738 3.05211 -1.21199 -1.09975 1.02498 3.04407 2.95723 -1.18120 0.89115 -1.17111 0.97365 3.04600 0.89657 3.04133 -1.16951 3.12789 -1.02943 0.99651 1.00622 3.13209 -1.12516 -1.02980 1.09607 3.12201 3.13009 0.99770 -1.02076 1.00188 -1.13051 3.13421 -1.01632 3.13448 1.11601 2.05580 -1.05349 -0.08870 3.08519 -2.16049 1.01340 3.14001 -1.04508 1.04174 -1.01584 1.08225 -3.11411 1.01205 3.11014 -1.08622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000024 0.006833 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.840266e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 28 11 5 23 24 5 6 12 13 8 14 7 15 16 9 17 18 11 19 20 10 21 22 25 26 27 1.4074 0.9968 1.2529 1.4698 1.0248 1.0235 1.5478 1.5436 1.112 1.108 1.5795 1.1075 1.545 1.1101 1.1067 1.546 1.1107 1.1107 1.5103 1.1032 1.1058 1.544 1.1091 1.1092 1.1057 1.1067 1.1066 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 5 5 23 5 5 5 6 6 12 3 3 3 4 4 8 4 4 4 7 7 15 6 6 6 9 9 17 5 5 5 11 11 19 7 7 7 10 10 21 9 9 9 25 25 26 1 1 2 1 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 10 10 10 10 10 10 11 11 11 28 23 24 24 6 12 13 12 13 13 4 8 14 8 14 14 7 15 16 15 16 16 9 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 25 26 27 26 27 27 2 8 8 108.9101 114.5896 115.7391 112.8629 113.2995 108.622 109.2465 109.7076 109.5726 106.1385 109.7347 112.5843 107.7225 111.014 108.7524 106.8719 113.0193 108.9898 108.7027 109.3038 110.1219 106.4876 113.1076 109.3475 109.7037 109.1075 109.1512 106.187 111.8484 110.1645 107.8787 110.1652 107.7864 108.8975 113.0302 109.0765 109.1171 109.5938 109.5666 106.2275 111.5611 110.9776 110.9822 107.7829 107.7876 107.5769 121.5231 112.3092 126.1416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 28 28 23 23 23 24 24 24 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 3 3 3 4 4 4 14 14 14 4 4 4 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 5 5 19 19 20 20 7 7 7 21 21 21 22 22 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 2 8 4 8 14 4 8 14 3 8 14 3 8 14 3 8 14 7 15 16 7 15 16 7 15 16 11 19 20 11 19 20 11 19 20 9 17 18 9 17 18 9 17 18 10 21 22 10 21 22 10 21 22 1 2 1 2 1 2 25 26 27 25 26 27 25 26 -0.327 -178.5794 -57.3135 66.8687 -175.5555 168.6625 -67.1553 50.4204 -65.9458 168.9628 51.6559 56.233 -68.8583 173.8347 171.5947 46.5033 -70.8036 174.7441 -63.5163 52.1657 53.172 174.9117 -69.4064 -62.9776 58.762 174.4439 169.3876 -67.7314 51.0186 -67.1392 55.7418 174.4918 51.31 174.1909 -67.059 179.2221 -58.9735 57.1037 57.6594 179.4638 -64.459 -58.9942 62.8102 178.8874 179.3514 57.1719 -58.4746 57.4124 -64.7671 179.5865 -58.2216 179.5989 63.9524 117.969 -60.1862 -4.9115 176.9332 -123.6071 58.2376 179.9225 -59.8653 59.7012 -58.1881 62.024 -178.4095 58.0005 178.2127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,9,7,6,4,8,5,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s5;s7;s9;s1s2s8;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237536 0.000000 4.784328 4.392460 0.000000 3.736347 3.691040 2.479524 0.000000 3.542376 3.061754 1.481729 1.541936 0.000000 5.144998 4.696326 3.037183 1.534367 2.541958 0.000000 5.860413 5.725216 4.422846 2.534579 3.906539 1.533730 0.000000 2.351768 2.456532 2.521458 2.539949 1.560928 3.905902 5.068261 0.000000 7.300289 6.902375 5.390046 3.899429 5.076136 2.534200 1.535363 6.396730 0.000000 8.225015 8.049964 6.765177 5.069438 6.400769 3.895459 2.534883 7.601205 1.527082 0.000000 1.379728 1.207250 3.815837 3.113527 2.518835 4.404971 5.404248 1.493549 6.734113 7.848444 0.000000 3.968618 4.453231 2.711077 1.106833 2.190688 2.175798 2.755371 2.852375 4.186730 5.179151 3.640302 0.000000 3.108075 3.196249 3.431247 1.107858 2.179165 2.173383 2.770474 2.678368 4.195807 5.196332 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2.775463 2.705540 3.513266 2.188601 4.758669 6.068148 1.105777 7.335157 8.636993 2.126965 3.819338 3.746056 2.525984 4.927582 4.898102 6.232447 6.239093 1.797238 0.000000 7.746664 7.517742 5.229788 4.243071 5.250751 2.797789 2.177433 6.700677 1.109125 2.182380 7.235102 4.448691 4.799090 5.348875 3.114775 2.591158 2.534720 3.092756 6.908734 7.431323 0.000000 7.329845 6.877485 5.709319 4.242463 5.299535 2.808673 2.177997 6.658183 1.109174 2.182066 6.828607 4.765006 4.436500 5.144705 2.577581 3.155601 3.092828 2.530405 7.033576 7.444657 1.774260 0.000000 4.989938 5.077017 1.024809 2.715834 2.112871 3.409318 4.539469 2.862138 5.621884 6.866041 4.282710 2.483106 3.696194 2.988208 4.105919 2.970105 4.356453 5.187940 2.789267 3.106396 5.372272 6.072205 0.000000 5.281291 4.643717 1.023540 3.397878 2.124785 3.930356 5.361614 2.878878 6.275454 7.697759 4.196442 3.675480 4.260364 2.406763 4.204117 3.462021 5.488643 5.977804 3.338804 2.635414 5.994509 6.454479 1.706736 0.000000 9.170890 9.133822 7.586179 6.092726 7.356496 4.778066 3.540812 8.659438 2.204886 1.105736 8.911116 6.237118 6.296725 7.429029 4.935155 4.953108 3.816600 3.821236 8.801582 9.524168 2.531740 2.530164 7.683818 8.414413 0.000000 8.317404 8.681820 6.888430 5.313653 6.700325 4.280069 2.844855 7.864909 2.198220 1.106656 8.228181 5.165244 5.556733 7.030965 4.811985 4.477905 2.612917 3.171009 7.801137 8.788697 2.548070 3.108489 6.777298 7.814132 1.787396 0.000000 7.925559 8.128208 7.260253 5.311262 6.737268 4.285982 2.843626 7.826515 2.198242 1.106608 7.868656 5.439614 5.242487 6.874628 4.479950 4.827900 3.158450 2.619158 7.910383 8.798236 3.108729 2.549014 7.346580 8.173464 1.787411 1.785754 0.000000 0.996774 2.388715 5.641896 4.312666 4.301102 5.596745 6.222175 3.283720 7.616070 8.491087 1.970649 4.630682 3.466982 4.491987 5.623878 6.414633 6.490180 5.685557 3.427934 3.943173 8.241333 7.627737 5.909852 6.101105 9.487039 8.730958 8.147907 0.000000 1.7019742 0.3824799 0.3404373 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4626 LenP2D= 15576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.09D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.222175355235 -519.347672501409 -0.125497146174 -519.483917578760 -0.136245077351 -518.662579426152 0.821338152608 -519.480810994085 -0.818231567933 -519.574954820944 -0.094143826859 -519.575708361006 -0.000753540062 -519.575887058669 -0.000178697664 -519.575906512198 -0.000019453528 -519.575942356697 -0.000035844500 -519.575942139151 0.000000217546 -519.575942469314 -0.000000330163 -519.575942479461 -0.000000010147 -519.575942488234 -0.000000008773 -519.575942488567 -0.000000000332 -519.575942488586 -0.000000000019 -519.575942488592 -0.000000000006 -519.575942489 17 5.174011959097e+02 -2.465462887093e+03 8.020233793802e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.37517695e-01 1.64234280e-01 -7.94113854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006223062 -0.014277175 -0.028751430 -0.003629804 -0.007565143 0.071530608 -0.003584835 -0.007373458 0.005063558 0.000713054 0.002222857 0.008560838 0.003916521 0.003623506 0.004504287 -0.000741164 0.001577303 -0.003968700 -0.001174175 0.002881168 0.004607145 0.000381327 0.012928471 -0.004014764 -0.000885676 -0.000250972 -0.000100024 -0.005919996 -0.000052754 0.001899640 0.006815139 0.005550147 -0.050736939 0.001260836 0.002666079 -0.002295178 0.000350288 -0.000121996 0.001313262 -0.000207904 -0.000426057 -0.011065393 0.000752936 -0.002084689 0.000854044 0.001230328 -0.001684045 -0.000993581 -0.000536959 0.001512484 -0.001912114 0.000234860 -0.002100357 0.001183111 -0.001282745 -0.002466135 0.005102712 -0.002205713 -0.000876281 0.003555375 0.000704620 0.000866808 -0.000858982 0.001132666 -0.000667803 0.000598611 -0.004976515 0.000174079 -0.014074069 0.006773326 0.008679125 0.008976171 -0.006627315 0.000509492 0.002533597 -0.000074732 0.001799745 -0.006756012 0.002269610 -0.006456230 0.000932365 -0.000911040 0.001411830 0.004311863 0.071530608 0.011025752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.584342870931 -519.584438515689 -0.000095644758 -519.584436763964 0.000001751725 -519.584439418614 -0.000002654650 -519.584502422407 -0.000063003794 -519.584501960396 0.000000462011 -519.584502549682 -0.000000589286 -519.584502551787 -0.000000002105 -519.584502561897 -0.000000010110 -519.584502562036 -0.000000000138 -519.584502562058 -0.000000000022 -519.584502562062 -0.000000000005 -519.584502562 12 5.169620758833e+02 -2.453058590073e+03 7.961332973713e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809940 -18.764816 -13.978568 -10.035998 -9.939261 -9.912199 -9.890083 -9.882909 -9.881041 -9.878086 -9.875350 -1.013646 -0.933416 -0.812510 -0.717651 -0.702224 -0.671527 -0.617453 -0.571872 -0.538468 -0.515100 -0.506115 -0.461967 -0.438028 -0.424889 -0.410430 -0.408114 -0.385889 -0.376813 -0.363448 -0.362501 -0.354616 -0.335328 -0.328117 -0.320194 -0.312411 -0.293079 -0.281687 -0.275372 -0.274691 -0.267578 -0.263804 -0.232726 -0.183252 -0.052281 0.037492 0.062186 0.092677 0.096370 0.105412 0.113587 0.118503 0.124837 0.131052 0.147367 0.151433 0.157588 0.161238 0.167354 0.171274 0.178632 0.184663 0.192648 0.199374 0.201665 0.206360 0.219319 0.224531 0.244409 0.249420 0.252633 0.266048 0.279946 0.287931 0.307679 0.315007 0.321649 0.330560 0.336254 0.350317 0.366642 0.371317 0.393681 0.398147 0.425039 0.427708 0.444445 0.449599 0.458270 0.468485 0.483222 0.496650 0.505022 0.518084 0.542425 0.563709 0.591763 0.608064 0.642497 0.688223 0.723365 0.747887 0.781532 0.797469 0.829663 0.834369 0.861102 0.899367 0.910062 0.950334 0.956201 0.973966 0.992409 1.002540 1.013289 1.030370 1.044195 1.059390 1.087758 1.099676 1.129524 1.149431 1.172478 1.177306 1.193370 1.235945 1.242675 1.296261 1.362154 1.442153 1.502973 1.611775 1.692221 22.386749 22.503727 22.571116 22.613334 22.639973 22.653151 22.678959 22.697484 31.476195 41.455469 41.531379 29.116224 29.117204 22.049289 15.957875 15.960849 15.955145 15.957167 15.958948 15.958391 15.957817 15.957750 2.509339 2.856371 1.722798 1.400555 1.520631 1.412946 1.491185 1.670864 1.580890 1.365214 1.227747 1.235732 1.514427 1.332383 1.333786 1.707709 1.280682 1.196023 1.161627 1.477843 1.185684 2.025116 1.424783 1.224653 1.167759 1.205453 1.095569 1.187880 2.333953 1.033966 1.503273 2.414145 1.733394 2.294909 1.533644 1.251477 1.017631 1.006547 1.190392 1.185027 1.113588 1.221343 1.961841 1.137888 1.136679 0.997762 1.311604 1.337818 1.252799 1.336612 0.943358 1.267976 1.269451 1.416533 1.369969 1.572478 1.389709 1.544251 1.585863 1.367309 1.852158 1.337239 1.536063 1.413842 1.260564 1.515540 1.504890 1.610046 1.448281 2.034110 1.402510 1.964395 1.733554 2.433222 1.573907 1.613937 2.242129 1.860944 2.104253 3.161215 2.534252 2.623339 1.807780 2.239393 1.907040 2.610081 2.161670 2.080482 2.351823 2.247095 2.608399 2.305274 2.726009 2.865939 2.799577 3.101741 3.110885 2.757010 3.144664 3.061137 2.902857 2.823293 2.824852 2.785707 2.789415 2.739820 2.902135 2.572764 2.626627 2.678688 2.640102 2.634809 2.645127 2.626598 2.770154 2.713558 2.805323 2.772527 3.272479 2.883006 4.798973 5.137255 57.405705 57.414266 57.414445 57.408550 57.386005 57.387775 57.378994 57.375370 80.073015 105.854251 105.842895 5.169620758833D+02 PT1235.400S 2018-04-18T08:05:47.000+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 27 28 O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.419349 -0.207286 -0.550847 -0.436717 -0.107375 -0.352654 -0.359991 -0.514237 -0.360067 -0.709911 0.167264 0.199250 0.216660 0.240340 0.191610 0.227873 0.188721 0.188457 0.239039 0.233535 0.198703 0.198357 0.251339 0.263492 0.218193 0.212228 0.212959 0.370415 0.00000 -9.91220 -9.89008 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|27 H 1S|2S|28 H 1S|2S 1.13240 0.85933 0.95737 0.88630 1.24627 1.00967 1.18020 0.50210 0.22693 0.41562 1.13254 0.85916 0.97755 0.84896 1.03383 1.27903 1.06162 0.38121 0.43908 0.22792 1.15927 0.83122 0.82852 0.76667 1.18843 0.91660 0.98323 0.52180 0.18058 0.20075 1.17431 0.81415 0.72498 0.62663 0.86750 0.89582 0.89272 0.05451 0.19133 0.17341 1.17442 0.81414 0.73148 0.56964 0.84280 0.79022 0.93051 0.02361 0.02202 0.20256 1.17429 0.81422 0.72351 0.61677 0.85281 0.91588 0.89012 0.05020 0.16637 0.15021 1.17432 0.81424 0.72482 0.61194 0.86215 0.89646 0.89052 0.04793 0.16528 0.16526 1.17429 0.81410 0.72978 0.64925 0.88935 0.86329 0.92671 0.12696 0.13331 0.17466 1.17431 0.81428 0.72469 0.60642 0.85537 0.89912 0.89443 0.06033 0.16284 0.16566 1.17427 0.81436 0.72498 0.68399 0.89196 0.90060 0.90569 0.18355 0.20410 0.21311 1.17473 0.81391 0.81343 0.24937 0.71729 0.86217 0.82977 0.18201 0.10835 0.07025 0.51247 0.30059 0.51501 0.26933 0.51558 0.24545 0.51329 0.30109 0.51071 0.26237 0.51360 0.30165 0.51368 0.30135 0.50904 0.26410 0.50737 0.26140 0.51410 0.28934 0.51414 0.28957 0.50109 0.23876 0.50273 0.22253 0.51141 0.27352 0.51099 0.28026 0.51096 0.27958 0.47398 0.15370 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.416191 -0.240899 -0.577063 -0.415349 -0.101407 -0.354390 -0.352919 -0.481697 -0.357458 -0.696606 0.178715 0.186939 0.215665 0.238973 0.185617 0.226917 0.184745 0.184968 0.226861 0.231233 0.196565 0.196286 0.260144 0.274743 0.215073 0.208755 0.209462 0.372320 0.00000 1.40103820e-01 3.12506659e-01 -7.23637644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3561 0.7943 -1.8393 2.0349 -71.0021 -61.1497 -73.6613 2.9257 -4.3182 -1.1882 -2.3978 7.4547 -5.0569 2.9257 -4.3182 -1.1882 37.9784 -13.7379 -10.2555 44.7329 0.0559 -10.6301 -7.7272 10.0213 -4.1976 5.2237 -3459.3199 -538.3309 -254.7074 -114.0826 -100.1032 -91.3848 -1.2760 -69.6791 1.2501 -602.7008 -675.3986 -151.8997 8.9896 -17.4811 0.9787 0 -519.5845026 3.146E-9 5.408E-5 -1.7826811,5.5423696,-3.7596885,2.1751507,-3.2104514,-0.883367 C01 [X(C8H17N1O2)] 0.1401038 0.3125067 -0.7236376 @ -0.000013720 0.000089236 0.000103023 0.000029361 -0.000045163 0.000162775 -0.000073834 0.000066372 0.000002068 0.000035263 0.000034725 -0.000032154 0.000026880 -0.000122585 -0.000021206 0.000004579 0.000015237 0.000035781 -0.000003607 -0.000010822 -0.000016871 -0.000000138 -0.000084372 0.000102852 0.000011173 0.000006788 0.000019636 -0.000020850 -0.000019666 -0.000012284 -0.000032337 0.000039372 -0.000373833 -0.000008917 -0.000007566 0.000013605 -0.000005149 -0.000001308 0.000003250 -0.000003357 0.000002377 0.000017932 -0.000001547 -0.000007044 -0.000006609 0.000002324 -0.000002528 0.000003975 -0.000001647 0.000001472 0.000012350 -0.000001301 0.000007595 -0.000003539 -0.000002986 0.000024064 -0.000011776 0.000003944 0.000016099 -0.000011104 0.000001309 -0.000010128 0.000007499 -0.000001594 -0.000005028 -0.000003730 0.000021337 0.000008389 -0.000003001 0.000019123 -0.000004781 -0.000002777 0.000014344 -0.000008002 -0.000001126 0.000000957 -0.000000906 0.000023246 -0.000001098 0.000015794 -0.000001055 0.000001486 0.000002378 -0.000006924 142.09109999999998 AuxInfo=1/0/N:10,9,7,6,4,8,5,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s5;s7;s9;s1s2s8;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000295606 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,9,7,6,4,8,5,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s5;s7;s9;s1s2s8;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30088.inp" -scrdir="/scratch/" chk=000295606-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 000295606 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000377 0.000056 0.009686 0.003395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.271659e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 620.3787279043 144 332 144 44 44 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,9,7,6,4,8,5,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s5;s7;s9;s1s2s8;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322508 0.000000 4.799766 4.442763 0.000000 3.640024 3.753709 2.468311 0.000000 3.544594 3.121962 1.469831 1.547821 0.000000 5.050995 4.790430 3.061442 1.543605 2.582348 0.000000 5.765673 5.882584 4.426636 2.575822 3.960599 1.544988 0.000000 2.423899 2.466278 2.537403 2.577588 1.579501 3.963808 5.150927 0.000000 7.218583 7.073554 5.440294 3.958843 5.160302 2.579155 1.546027 6.501188 0.000000 8.155357 8.270126 6.811730 5.153027 6.501399 3.959116 2.577206 7.727230 1.544032 0.000000 1.407351 1.252855 3.856055 3.122601 2.559552 4.443678 5.475699 1.510281 6.825583 7.968396 0.000000 3.848658 4.501129 2.675857 1.112036 2.175232 2.185645 2.774466 2.874242 4.233671 5.238838 3.625178 0.000000 2.959088 3.248055 3.417145 1.108014 2.180389 2.180904 2.847463 2.700507 4.272593 5.316437 2.679200 1.774625 0.000000 3.917741 2.785681 2.092341 2.173556 1.107462 2.754485 4.233463 2.176389 5.237003 6.664018 2.701319 3.083912 2.573200 0.000000 5.218853 4.503125 3.512476 2.174937 2.850882 1.110142 2.180226 4.220351 2.805313 4.249274 4.455958 3.095942 2.497098 2.573641 0.000000 5.771767 5.423761 2.665700 2.168689 2.755968 1.106747 2.188233 4.274994 2.827194 4.262020 5.044502 2.567424 3.085264 2.966535 1.776148 0.000000 5.934391 6.399683 4.498655 2.813365 4.225753 2.181233 1.110735 5.300002 2.179030 2.798706 5.792518 2.552955 3.205420 4.744815 3.096808 2.538518 0.000000 5.373368 5.624192 5.039057 2.804278 4.276443 2.185791 1.110671 5.237679 2.179550 2.805729 5.267710 3.066719 2.624338 4.502027 2.544450 3.104358 1.776273 0.000000 2.441451 3.332115 2.867239 2.792844 2.216598 4.290012 5.269785 1.103227 6.713049 7.812333 2.155648 2.648828 2.938982 3.095708 4.780740 4.577728 5.194329 5.352806 0.000000 3.161775 2.775463 2.705540 3.513266 2.188601 4.758669 6.068148 1.105778 7.335157 8.636994 2.126965 3.819339 3.746056 2.525984 4.927582 4.898102 6.232447 6.239094 1.797238 0.000000 7.746664 7.517742 5.229788 4.243071 5.250751 2.797789 2.177432 6.700676 1.109124 2.182380 7.235102 4.448691 4.799090 5.348875 3.114774 2.591159 2.534719 3.092756 6.908735 7.431323 0.000000 7.329845 6.877486 5.709319 4.242463 5.299535 2.808673 2.177997 6.658182 1.109175 2.182067 6.828607 4.765007 4.436500 5.144704 2.577581 3.155602 3.092828 2.530405 7.033576 7.444657 1.774260 0.000000 4.989938 5.077017 1.024809 2.715834 2.112871 3.409318 4.539470 2.862137 5.621884 6.866042 4.282710 2.483106 3.696194 2.988208 4.105919 2.970105 4.356453 5.187941 2.789267 3.106396 5.372273 6.072205 0.000000 5.281291 4.643717 1.023540 3.397878 2.124785 3.930357 5.361615 2.878878 6.275454 7.697759 4.196441 3.675480 4.260364 2.406763 4.204117 3.462020 5.488643 5.977804 3.338804 2.635414 5.994509 6.454479 1.706735 0.000000 9.170891 9.133823 7.586179 6.092726 7.356496 4.778066 3.540812 8.659438 2.204887 1.105736 8.911117 6.237118 6.296726 7.429029 4.935156 4.953109 3.816600 3.821237 8.801583 9.524168 2.531740 2.530165 7.683819 8.414413 0.000000 8.317405 8.681820 6.888430 5.313653 6.700325 4.280069 2.844855 7.864908 2.198220 1.106656 8.228181 5.165244 5.556733 7.030965 4.811984 4.477906 2.612917 3.171009 7.801138 8.788697 2.548069 3.108489 6.777298 7.814132 1.787396 0.000000 7.925560 8.128209 7.260253 5.311262 6.737268 4.285982 2.843625 7.826515 2.198243 1.106609 7.868656 5.439615 5.242488 6.874628 4.479950 4.827901 3.158450 2.619158 7.910383 8.798236 3.108729 2.549014 7.346581 8.173465 1.787412 1.785753 0.000000 0.996775 2.388716 5.641897 4.312666 4.301103 5.596745 6.222175 3.283720 7.616070 8.491087 1.970649 4.630683 3.466983 4.491988 5.623879 6.414633 6.490180 5.685557 3.427934 3.943174 8.241333 7.627737 5.909853 6.101105 9.487040 8.730958 8.147907 0.000000 C8H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,9,7,6,4,8,5,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s5;s7;s9;s1s2s8;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7019745 0.3824799 0.3404373 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= 5050 NPrTT= 25035 LenC2= 4626 LenP2D= 15576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.09D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.235540960461 -519.354325348371 -0.118784387909 -519.446842768952 -0.092517420581 -518.587464749828 0.859378019124 -519.495911951266 -0.908447201439 -519.580501180890 -0.084589229624 -519.583747496392 -0.003246315502 -519.584421318534 -0.000673822142 -519.584461657276 -0.000040338741 -519.584516063035 -0.000054405760 -519.584515082282 0.000000980753 -519.584516244406 -0.000001162123 -519.584516269210 -0.000000024804 -519.584516275064 -0.000000005854 -519.584516276053 -0.000000000989 -519.584516276078 -0.000000000025 -519.584516276087 -0.000000000009 -519.584516276 17 5.169620101949e+02 -2.453058502903e+03 7.961332485274e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034453. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.06D-15 1.15D-09 XBig12= 1.07D+02 5.30D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 5.86D+01 2.71D+00. 84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 1.60D-01 4.75D-02. 83 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 4.98D-05 7.80D-04. 35 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 2.77D-09 5.34D-06. 3 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 6.86D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 373 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.950 -4.803 103.733 1.574 0.648 89.820 142.596 -13.930 166.992 6.104 0.080 173.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT925.900S 2018-04-18T08:09:54.000+02:00 -18.80994 -18.76482 -13.97856 -10.03600 -9.93926 -9.91220 -9.89008 -9.88291 -9.88104 -9.87809 -9.87535 -1.01365 -0.93342 -0.81251 -0.71765 -0.70223 -0.67153 -0.61745 -0.57187 -0.53847 -0.51510 -0.50612 -0.46197 -0.43803 -0.42489 -0.41043 -0.40812 -0.38589 -0.37681 -0.36345 -0.36250 -0.35462 -0.33533 -0.32812 -0.32019 -0.31241 -0.29308 -0.28169 -0.27537 -0.27469 -0.26758 -0.26380 -0.23273 -0.18325 -0.05228 0.03749 0.06219 0.09268 0.09637 0.10540 0.11359 0.11850 0.12484 0.13106 0.14737 0.15143 0.15759 0.16124 0.16736 0.17127 0.17863 0.18466 0.19265 0.19938 0.20167 0.20635 0.21932 0.22453 0.24441 0.24942 0.25263 0.26605 0.27995 0.28793 0.30768 0.31501 0.32164 0.33054 0.33625 0.35032 0.36664 0.37132 0.39368 0.39814 0.42503 0.42771 0.44445 0.44960 0.45827 0.46847 0.48322 0.49665 0.50502 0.51808 0.54242 0.56371 0.59176 0.60806 0.64250 0.68822 0.72336 0.74788 0.78153 0.79746 0.82967 0.83436 0.86110 0.89937 0.91006 0.95034 0.95620 0.97396 0.99241 1.00254 1.01329 1.03037 1.04419 1.05939 1.08776 1.09967 1.12952 1.14943 1.17248 1.17731 1.19337 1.23594 1.24268 1.29626 1.36216 1.44215 1.50297 1.61177 1.69222 22.38674 22.50373 22.57112 22.61333 22.63997 22.65315 22.67896 22.69748 31.47620 41.45547 41.53137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.416188 -0.240879 -0.577052 -0.415362 -0.101465 -0.354391 -0.352946 -0.481622 -0.357440 -0.696626 0.178670 0.186954 0.215666 0.238981 0.185624 0.226922 0.184753 0.184978 0.226858 0.231215 0.196566 0.196284 0.260139 0.274739 0.215076 0.208758 0.209465 0.372323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.043865 -0.240879 -0.042173 -0.012742 0.137516 0.058154 0.016784 -0.023549 0.035410 -0.063326 0.178670 0.00000 1.27141170e-01 3.32222150e-01 -7.17213692e-01 1.13950100e+02 -4.80296455e+00 1.03733417e+02 1.57367709e+00 6.48140168e-01 8.98199651e+01 -2.8580 -0.0010 -0.0009 -0.0005 7.7867 14.8413 30.4145 37.5024 56.9229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3781 37.4126 56.7070 75.6544 93.0466 111.8890 124.9565 163.2646 229.3455 242.4715 263.4279 277.3694 348.0167 386.9890 406.4503 458.2310 470.6055 532.2299 571.0924 618.6790 686.1994 725.4740 752.4081 825.3441 852.4237 867.9085 896.8378 935.9062 954.5256 986.9209 1023.2505 1042.3547 1046.1531 1064.8822 1078.6437 1110.7653 1136.2879 1170.3234 1190.0516 1226.7638 1245.3138 1252.7901 1274.5949 1286.4839 1291.1348 1301.9773 1313.1224 1333.0892 1350.0914 1355.2997 1375.4308 1388.1692 1441.5814 1458.5687 1464.0429 1470.1919 1478.9274 1481.2430 1488.2409 1634.4536 1654.7329 2947.9138 2950.5445 2964.8574 2970.2446 2970.9933 2990.7305 3003.6999 3011.5368 3016.8209 3023.3519 3049.9148 3067.3911 3069.3415 3089.0877 3459.5541 3497.7962 3590.5447 9.3947 3.3599 1.8775 3.3449 3.2521 2.7024 1.9966 2.9432 2.9422 1.1209 1.1466 3.0812 2.9078 2.6714 2.7662 2.2973 2.5825 1.8166 2.4666 1.6356 2.3564 1.0698 1.1568 1.3837 2.0588 5.4866 1.7335 1.4936 1.9360 2.9197 2.7023 1.2836 1.8629 2.3957 2.3886 2.3721 2.1481 1.5268 1.6595 1.3817 1.3545 1.3108 1.3228 1.0677 1.3317 1.1467 1.4966 1.5085 1.4787 1.6354 1.4460 1.2176 1.1183 1.0831 1.0667 1.0734 1.0425 1.0729 1.0891 1.1115 7.5402 1.0608 1.0626 1.0606 1.0410 1.0574 1.0967 1.0854 1.0626 1.0926 1.1007 1.1019 1.1008 1.0992 1.1031 1.0444 1.0637 1.0984 0.0051 0.0028 0.0036 0.0113 0.0166 0.0199 0.0184 0.0462 0.0912 0.0388 0.0469 0.1397 0.2075 0.2357 0.2692 0.2842 0.3370 0.3032 0.4740 0.3689 0.6537 0.3317 0.3858 0.5553 0.8814 2.4350 0.8215 0.7708 1.0393 1.6755 1.6671 0.8217 1.2013 1.6006 1.6374 1.7243 1.6341 1.2321 1.3847 1.2251 1.2377 1.2122 1.2661 1.0411 1.3079 1.1453 1.5204 1.5794 1.5880 1.7699 1.6118 1.3824 1.3693 1.3576 1.3470 1.3670 1.3435 1.3869 1.4212 1.7495 12.1644 5.4314 5.4505 5.4930 5.4113 5.4994 5.7794 5.7698 5.6781 5.8588 5.9279 6.0393 6.1022 6.1014 6.2020 7.3650 7.6677 8.3434 2.5964 0.0706 0.1074 0.1119 0.9760 0.1070 0.0257 0.1178 0.9611 0.0135 37.8186 8.4080 38.3252 1.3273 2.3971 6.3314 35.7646 49.5352 227.7967 128.1278 61.2894 10.4814 0.1504 1.1697 8.9143 12.8905 1.6491 7.1096 6.3162 67.9268 8.4262 14.8985 177.4441 11.9689 2.6508 24.3351 53.6302 12.6726 1.3068 5.2890 2.9776 8.2547 2.4497 0.9117 8.5493 0.8202 11.0398 48.2075 7.0165 3.2411 8.9968 11.9071 10.7004 3.8620 0.0358 0.6148 12.2268 3.1710 20.5776 68.3314 211.6221 1.6433 22.9622 5.2314 79.6724 58.8228 6.2351 12.7468 9.0276 32.7145 1.0435 64.3570 102.2020 55.4578 17.5997 2.8617 17.3929 1.2750 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.49 0.11 -0.08 -0.49 -0.16 0.02 0.02 0.01 -0.07 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.05 -0.03 -0.01 0.00 0.04 -0.01 -0.02 0.00 0.01 0.04 0.04 0.00 -0.03 0.14 -0.06 -0.04 -0.01 0.00 -0.02 -0.03 -0.02 0.01 0.02 -0.02 0.03 -0.03 0.01 0.12 -0.01 -0.01 0.05 -0.10 -0.02 -0.08 0.02 0.00 0.00 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