Gaussian 09 GINC-KIMIK2063 CBGUSER 000278132 EM64L-G09RevD.01 25-Mar-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 156.13909999999998 0 1 AuxInfo=1/0/N:3,1,13,5,2,11,12,7,4,9,10,6,8/E:(6,7)(10,11)/CRV:3.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:29CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14779.inp" -scrdir="/scratch/" chk=000278132.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278132 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 2 3 14 15 4 16 17 5 18 19 6 20 21 7 22 23 7 8 24 9 10 11 25 12 26 13 27 13 28 29 1.5344 1.5342 1.1073 1.1082 1.5366 1.1075 1.1076 1.5377 1.1073 1.1076 1.5057 1.1089 1.1102 1.4989 1.1106 1.1083 1.3418 1.4836 1.0901 1.4037 1.4042 1.3975 1.0883 1.3968 1.0884 1.3983 1.0885 1.399 1.0885 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 2 2 2 3 3 14 1 1 1 4 4 16 1 1 1 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 7 5 5 6 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 7 8 8 6 24 24 9 10 10 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 113.4158 109.7656 108.9507 109.7724 108.9585 105.6803 113.2329 109.7901 109.0522 109.5652 108.9847 105.9523 113.1828 109.0917 109.8384 109.0615 109.4598 105.9473 112.412 109.2973 110.0266 110.4748 109.0145 105.3781 112.5514 109.8497 109.1597 109.5588 109.9121 105.5717 123.689 115.7136 120.5969 124.2544 115.0124 120.7316 120.2154 120.1387 119.6458 120.0423 119.8117 120.1458 120.0431 119.7386 120.2177 120.2053 119.8358 119.9588 120.2096 119.8661 119.9244 119.8534 120.0877 120.0589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3 3 3 14 14 14 15 15 15 2 2 2 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 20 20 21 21 3 3 22 22 23 23 4 4 8 8 4 4 7 7 6 6 10 10 6 6 9 9 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 7 8 7 8 7 8 6 24 6 24 6 24 5 24 5 24 9 10 9 10 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 68.9996 -53.8048 -169.4807 -54.1852 -176.9896 67.3345 -169.4646 67.7309 -47.945 -68.9157 169.4718 53.7527 54.2654 -67.3471 176.9337 169.553 47.9405 -67.7787 -78.9419 158.0127 42.7556 43.987 -79.0583 165.6845 159.5005 36.4552 -78.802 78.7761 -43.5882 -158.9015 -159.5945 78.0412 -37.272 -44.1022 -166.4665 78.2203 62.0386 -118.2286 -175.5791 4.1537 -60.2334 119.4994 -61.5901 117.9441 60.9381 -119.5277 176.5129 -3.9529 -0.3326 -179.8415 179.9472 0.4383 -116.3722 63.5197 63.3694 -116.7387 179.833 -0.0035 -0.0594 -179.8959 179.9808 0.2657 -0.1267 -179.8417 0.158 -179.8761 179.994 -0.0401 0.2151 -179.7641 179.9288 -0.0504 -0.0703 179.9103 179.9639 -0.0556 -0.1167 179.9028 179.8625 -0.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5761 LenP2D= 19863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.65D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00555 0.00612 0.00901 0.01298 0.01324 0.01733 0.01847 0.02059 0.02096 0.02107 0.02110 0.02114 0.02119 0.02137 0.02238 0.02804 0.02880 0.03891 0.04301 0.04669 0.04739 0.04793 0.05310 0.05938 0.06197 0.07214 0.08017 0.08563 0.08607 0.08827 0.09639 0.09757 0.10929 0.12515 0.12658 0.14550 0.15956 0.15992 0.15999 0.16000 0.16041 0.16178 0.16323 0.21811 0.21884 0.22005 0.22172 0.23453 0.24962 0.26664 0.27506 0.28459 0.28536 0.28814 0.31064 0.32304 0.32562 0.32661 0.32783 0.32785 0.32829 0.32859 0.32874 0.32882 0.32949 0.33373 0.34813 0.34938 0.34987 0.35021 0.35065 0.35166 0.36581 0.41605 0.42758 0.45215 0.45516 0.45784 0.48226 0.54956 RFO step: Lambda=-5.23983830D-07. 1 2 0.00097783 0.00000063 0.00000438 0.00000436 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A50 A51 A52 A53 A54 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.92773 2.92453 2.09948 2.09553 2.93880 2.09434 2.09555 2.94337 2.09539 2.09353 2.89201 2.08776 2.09982 2.86893 2.10229 2.08987 2.58685 2.82382 2.07614 2.69393 2.69115 2.66533 2.07095 2.66826 2.07125 2.67427 2.07152 2.67150 2.07140 2.07051 2.02032 1.89198 1.89765 1.89466 1.89774 1.85457 1.99549 1.91521 1.88292 1.90898 1.89376 1.86259 1.99433 1.88901 1.91696 1.89349 1.90198 1.86347 2.00212 1.91044 1.88474 1.91424 1.89915 1.84650 1.99313 1.88540 1.89989 1.92309 1.90109 1.85622 2.10276 2.07120 2.10900 2.17934 2.03271 2.07003 2.11652 2.11410 2.05257 2.11591 2.07997 2.08684 2.11615 2.08813 2.07853 2.10081 2.08885 2.09341 2.10052 2.08821 2.09445 2.08025 2.10122 2.10167 1.09810 -1.05393 -3.07686 -1.03471 3.09644 1.07351 -3.04376 1.08739 -0.93554 -1.08782 3.08385 1.05552 1.04357 -1.06794 -3.09628 3.05409 0.94258 -1.08575 -1.37095 2.75218 0.74983 0.78444 -1.37562 2.90522 2.81003 0.64998 -1.35237 1.33324 -0.81281 -2.82150 -2.84091 1.29621 -0.71247 -0.81822 -2.96427 1.31023 1.09729 -2.02196 -3.02786 0.13607 -1.01560 2.14833 -1.09839 1.99191 1.02707 -2.16582 3.05701 -0.13588 0.01075 -3.07854 3.12952 0.04023 -2.56749 0.57764 0.59653 -2.54153 -3.12052 0.05394 0.01766 -3.09106 3.11972 0.00746 -0.01847 -3.13072 -0.00689 -3.13239 3.10171 -0.02379 0.00850 -3.12943 3.12092 -0.01702 -0.00368 -3.13585 3.12178 -0.01039 0.00289 3.13506 3.14081 -0.01020 0.00001 0.00008 0.00002 -0.00001 0.00008 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00007 -0.00005 -0.00004 0.00008 -0.00004 -0.00002 -0.00003 0.00011 0.00003 -0.00011 0.00005 0.00008 0.00002 -0.00004 0.00001 -0.00005 0.00000 0.00007 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00002 -0.00003 0.00001 0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00012 0.00000 -0.00012 -0.00008 0.00013 -0.00005 -0.00013 0.00004 0.00009 -0.00003 -0.00004 0.00008 -0.00005 0.00000 0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00005 0.00001 0.00001 0.00003 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00006 0.00004 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00016 0.00019 0.00009 -0.00004 0.00037 0.00008 -0.00006 0.00018 -0.00004 0.00007 0.00038 -0.00007 -0.00007 0.00035 0.00002 -0.00007 0.00000 0.00041 0.00010 -0.00015 0.00005 0.00031 0.00006 0.00009 0.00008 0.00001 0.00006 0.00020 0.00007 0.00008 -0.00008 0.00001 0.00003 -0.00005 0.00003 0.00008 -0.00023 -0.00005 0.00011 -0.00001 0.00007 0.00014 -0.00023 -0.00003 -0.00003 0.00013 0.00008 0.00009 -0.00025 0.00018 -0.00032 -0.00032 0.00009 0.00071 -0.00029 -0.00008 0.00034 -0.00021 0.00003 0.00026 0.00054 -0.00043 -0.00012 -0.00047 0.00067 -0.00019 -0.00025 -0.00014 0.00039 -0.00018 -0.00028 0.00047 -0.00020 -0.00016 0.00036 -0.00013 0.00011 0.00002 -0.00010 0.00008 0.00002 0.00022 -0.00011 -0.00011 0.00044 0.00066 0.00046 0.00056 0.00078 0.00058 0.00045 0.00066 0.00047 -0.00085 -0.00085 -0.00094 -0.00094 -0.00094 -0.00103 -0.00086 -0.00086 -0.00094 0.00026 0.00073 -0.00003 0.00002 0.00049 -0.00027 0.00022 0.00069 -0.00007 0.00076 0.00130 0.00086 0.00067 0.00121 0.00077 0.00090 0.00143 0.00100 -0.00008 -0.00014 -0.00029 -0.00035 0.00043 0.00037 -0.00028 -0.00009 -0.00076 -0.00057 -0.00054 -0.00036 0.00002 -0.00019 0.00008 -0.00013 0.00191 0.00214 0.00185 0.00209 -0.00028 -0.00074 -0.00050 -0.00096 -0.00010 -0.00012 0.00013 0.00011 0.00041 0.00045 0.00086 0.00090 0.00035 0.00041 0.00035 0.00041 0.00008 -0.00004 0.00004 -0.00008 -0.00045 -0.00033 -0.00051 -0.00039 0.00004 0.00013 -0.00004 0.00001 0.00013 -0.00011 0.00002 0.00001 0.00000 -0.00011 -0.00005 -0.00014 -0.00011 -0.00009 -0.00016 -0.00002 -0.00006 0.00007 -0.00006 -0.00010 0.00008 -0.00008 -0.00003 -0.00016 -0.00008 -0.00015 -0.00005 -0.00003 -0.00006 0.00000 0.00049 -0.00017 -0.00011 -0.00019 -0.00008 0.00003 0.00012 0.00006 -0.00015 0.00003 -0.00029 0.00023 -0.00015 -0.00015 0.00007 0.00005 0.00000 0.00019 -0.00035 0.00004 -0.00018 0.00008 0.00019 0.00026 -0.00034 -0.00009 0.00014 -0.00003 0.00010 0.00027 0.00006 0.00021 -0.00027 -0.00021 0.00025 -0.00006 -0.00028 0.00023 0.00005 -0.00001 -0.00004 0.00005 -0.00007 0.00007 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00014 -0.00014 0.00008 0.00003 -0.00010 -0.00098 -0.00116 -0.00139 -0.00095 -0.00112 -0.00135 -0.00083 -0.00101 -0.00124 0.00073 0.00086 0.00068 0.00071 0.00084 0.00066 0.00059 0.00073 0.00055 0.00033 0.00044 0.00021 0.00052 0.00064 0.00040 0.00065 0.00077 0.00053 0.00032 0.00066 0.00032 0.00007 0.00041 0.00007 0.00033 0.00067 0.00033 0.00068 0.00036 0.00054 0.00022 0.00100 0.00068 -0.00081 -0.00129 -0.00120 -0.00168 -0.00084 -0.00132 -0.00018 0.00030 0.00015 0.00063 -0.00262 -0.00187 -0.00295 -0.00220 0.00034 0.00028 -0.00038 -0.00044 -0.00009 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-0.00036 -0.00027 -0.00013 -0.00039 0.00059 0.00118 0.00018 0.00054 0.00113 0.00013 0.00087 0.00146 0.00046 0.00109 0.00196 0.00118 0.00075 0.00162 0.00084 0.00123 0.00210 0.00132 0.00060 0.00022 0.00026 -0.00013 0.00144 0.00106 -0.00110 -0.00139 -0.00196 -0.00225 -0.00138 -0.00167 -0.00016 0.00010 0.00023 0.00050 -0.00070 0.00028 -0.00110 -0.00012 0.00007 -0.00046 -0.00088 -0.00141 -0.00019 -0.00043 0.00076 0.00052 0.00035 0.00028 0.00086 0.00079 -0.00011 0.00014 0.00012 0.00038 0.00033 -0.00005 0.00040 0.00003 -0.00045 -0.00007 -0.00070 -0.00033 2.92793 2.92485 2.09953 2.09550 2.93930 2.09430 2.09552 2.94355 2.09534 2.09349 2.89234 2.08755 2.09964 2.86919 2.10215 2.08978 2.58679 2.82430 2.07618 2.69368 2.69128 2.66555 2.07099 2.66819 2.07126 2.67413 2.07153 2.67167 2.07141 2.07059 2.02074 1.89182 1.89756 1.89442 1.89768 1.85468 1.99539 1.91521 1.88288 1.90901 1.89353 1.86297 1.99396 1.88883 1.91700 1.89367 1.90206 1.86376 2.00153 1.91065 1.88425 1.91399 1.89943 1.84748 1.99250 1.88523 1.90037 1.92285 1.90122 1.85675 2.10338 2.07098 2.10861 2.17867 2.03362 2.06978 2.11599 2.11418 2.05300 2.11573 2.07964 2.08736 2.11589 2.08804 2.07890 2.10065 2.08898 2.09345 2.10042 2.08844 2.09433 2.08055 2.10114 2.10146 1.09757 -1.05443 -3.07778 -1.03509 3.09610 1.07274 -3.04414 1.08705 -0.93631 -1.08795 3.08386 1.05527 1.04333 -1.06804 -3.09664 3.05383 0.94245 -1.08614 -1.37036 2.75335 0.75001 0.78498 -1.37449 2.90535 2.81090 0.65143 -1.35191 1.33433 -0.81086 -2.82032 -2.84017 1.29783 -0.71163 -0.81699 -2.96217 1.31155 1.09789 -2.02174 -3.02761 0.13594 -1.01416 2.14939 -1.09949 1.99052 1.02511 -2.16807 3.05562 -0.13756 0.01059 -3.07843 3.12975 0.04072 -2.56819 0.57792 0.59543 -2.54165 -3.12045 0.05349 0.01678 -3.09247 3.11953 0.00703 -0.01770 -3.13020 -0.00654 -3.13211 3.10257 -0.02300 0.00839 -3.12929 3.12104 -0.01664 -0.00335 -3.13590 3.12219 -0.01036 0.00244 3.13498 3.14011 -0.01053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000037 0.004655 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.943689e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 2 3 14 15 4 16 17 5 18 19 6 20 21 7 22 23 7 8 24 9 10 11 25 12 26 13 27 13 28 29 1.5493 1.5476 1.111 1.1089 1.5551 1.1083 1.1089 1.5576 1.1088 1.1079 1.5304 1.1048 1.1112 1.5182 1.1125 1.1059 1.3689 1.4943 1.0986 1.4256 1.4241 1.4104 1.0959 1.412 1.0961 1.4152 1.0962 1.4137 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A50 A51 A52 A53 A54 2 2 2 3 3 14 1 1 1 4 4 16 1 1 1 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 7 5 5 6 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 7 8 8 6 24 24 9 10 10 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 115.7557 108.4025 108.7273 108.5561 108.7327 106.2592 114.3332 109.7337 107.8834 109.3766 108.5046 106.7187 114.2667 108.2325 109.834 108.4889 108.9753 106.7692 114.7127 109.46 107.9879 109.6779 108.8135 105.7968 114.1981 108.0256 108.8557 110.1851 108.9244 106.3538 120.4793 118.6713 120.8368 124.8672 116.4655 118.6042 121.2674 121.1288 117.6035 121.233 119.1732 119.5672 121.2467 119.6412 119.0911 120.3674 119.6825 119.9437 120.3511 119.6456 120.003 119.1898 120.3912 120.4168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 3 3 14 14 14 15 15 15 2 2 2 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 20 20 21 21 3 3 22 22 23 23 4 4 8 8 4 4 7 7 6 6 10 10 6 6 9 9 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 7 8 7 8 7 8 6 24 6 24 6 24 5 24 5 24 9 10 9 10 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 62.9168 -60.3857 -176.291 -59.2846 177.413 61.5077 -174.3946 62.303 -53.6024 -62.3277 176.6918 60.4768 59.792 -61.1886 -177.4035 174.9866 54.006 -62.209 -78.5496 157.6881 42.9621 44.9452 -78.8171 166.4569 161.0031 37.2408 -77.4852 76.3892 -46.5708 -161.6598 -162.7724 74.2676 -40.8214 -46.8804 -169.8404 75.0706 62.87 -115.85 -173.4838 7.7962 -58.1897 123.0904 -62.9331 114.1279 58.8467 -124.0923 175.1536 -7.7854 0.6161 -176.3871 179.3081 2.3049 -147.1061 33.0962 34.1787 -145.619 -178.7924 3.0907 1.0121 -177.1048 178.7468 0.4276 -1.058 -179.3772 -0.3947 -179.4728 177.7148 -1.3632 0.4872 -179.3033 178.8154 -0.9751 -0.2107 -179.671 178.8649 -0.5954 0.1654 179.6255 179.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:3,1,13,5,2,11,12,7,4,9,10,6,8/E:(6,7)(10,11)/CRV:3.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:29CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534385 0.000000 1.534190 2.564969 0.000000 2.564320 1.536635 3.180372 0.000000 2.564281 3.179171 1.537668 3.020744 0.000000 3.247980 2.528405 3.136177 1.505744 2.512221 0.000000 3.244134 3.133607 2.525653 2.511798 1.498890 1.341814 0.000000 4.616520 3.617055 4.513659 2.531195 3.870083 1.483633 2.455241 0.000000 5.744854 4.870721 5.518467 3.585852 4.556844 2.503522 3.131076 1.403691 0.000000 5.088326 3.851502 5.133844 3.150028 4.845363 2.502968 3.509558 1.404166 2.427325 0.000000 7.008377 5.999551 6.809575 4.768068 5.910244 3.785692 4.448373 2.426415 1.397492 2.797904 0.000000 6.482176 5.208596 6.501360 4.450992 6.133564 3.784787 4.720328 2.426256 2.797827 1.396821 2.420777 0.000000 7.325641 6.142783 7.232753 5.122457 6.586818 4.287386 5.103737 2.803754 2.423769 2.423799 1.398347 1.398994 0.000000 1.107291 2.174752 2.174668 2.771798 2.772010 3.630347 3.625130 5.049605 6.021019 5.700304 7.337131 7.076969 7.796769 0.000000 1.108207 2.164925 2.164855 3.500673 3.501161 4.247666 4.244486 5.537850 6.742320 5.823739 7.957360 7.197288 8.157005 1.765649 0.000000 2.175230 1.107509 2.771429 2.174315 3.510735 2.663591 3.235635 3.487378 4.858236 3.401518 5.860357 4.726519 5.809303 3.091360 2.550735 0.000000 2.165753 1.107552 3.500602 2.166848 4.205049 3.445518 4.197490 4.357819 5.595378 4.412117 6.631079 5.671808 6.666517 2.548665 2.411072 1.768471 0.000000 2.165879 3.500717 1.107264 4.206083 2.168534 4.199926 3.442151 5.586161 6.525499 6.226950 7.832938 7.585295 8.298857 2.549103 2.411501 3.734333 4.299570 0.000000 2.175762 2.771802 1.107622 3.511808 2.173947 3.235364 2.662425 4.393935 5.494913 4.782091 6.671599 6.097805 6.931032 3.091794 2.551767 2.516659 3.734989 1.768273 0.000000 3.480206 2.171888 4.241586 1.108889 4.105481 2.159863 3.405440 2.556188 3.549910 2.875610 4.509051 4.002751 4.697778 3.659105 4.276867 2.634522 2.356250 5.272677 4.467847 0.000000 2.697645 2.182274 3.368239 1.110226 2.996615 2.142238 2.829464 3.252130 4.003908 4.104378 5.258387 5.335799 5.822323 2.445070 3.691736 3.085483 2.635522 4.240349 3.997089 1.764990 0.000000 2.700010 3.375494 2.181188 3.009042 1.110598 2.844869 2.143519 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2.167934 3.437072 5.327433 5.343277 2.906725 3.593297 6.309223 5.032855 2.191815 3.760336 5.460281 6.037884 4.485429 4.347037 0.000000 8.025152 7.153428 7.583041 5.971194 6.540164 4.716679 5.075194 3.458869 2.173068 3.913479 1.096203 3.435347 2.180139 8.450228 8.943185 6.939613 7.905428 8.534463 7.397010 5.883176 6.460359 6.920784 6.805679 4.518107 2.494131 5.009391 0.000000 7.193039 5.772080 7.484918 5.086294 7.199379 4.714578 5.843146 3.458480 3.913822 2.174009 3.435983 1.096136 2.179401 7.785873 7.785510 5.289608 6.035130 8.591760 7.173664 4.420802 5.988596 7.590439 7.965160 5.948242 5.009167 2.487129 4.345569 0.000000 8.546757 7.333133 8.457430 6.338909 7.772467 5.454903 6.262399 3.960716 3.445304 3.445642 2.184494 2.183446 1.095668 9.084544 9.310575 6.932726 7.843226 9.523929 8.150260 5.889183 7.069444 8.186114 8.287869 5.976662 4.345297 4.341297 2.516653 2.516557 0.000000 1.9255102 0.4332148 0.3730420 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5735 LenP2D= 19723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.54D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.984261806971 -504.070975904574 -0.086714097603 -504.247132548221 -0.176156643648 -504.248770514206 -0.001637965984 -504.250597906733 -0.001827392527 -504.250838282229 -0.000240375496 -504.250856843828 -0.000018561599 -504.250859792343 -0.000002948514 -504.250969270661 -0.000109478319 -504.250969437200 -0.000000166539 -504.250969442660 -0.000000005460 -504.250969498257 -0.000000055597 -504.250969503386 -0.000000005128 -504.250969503533 -0.000000000148 -504.250969503570 -0.000000000037 -504.250969503548 0.000000000022 -504.250969504 16 5.019980838772e+02 -2.671580435344e+03 9.144445289530e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52163334e-01 -7.82081911e-02 -4.36726854e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006164801 -0.005822180 0.006098525 0.004293626 -0.010329305 -0.002963482 0.010094039 0.002424414 0.002548360 -0.000839841 -0.007586642 -0.006233661 0.006499773 0.009640048 -0.001156576 -0.015867912 -0.007330889 -0.004658404 0.005803031 0.017606590 0.001853933 0.009588752 0.004774909 -0.000096450 -0.000164336 0.005500869 -0.002104608 0.001262831 -0.005681899 0.000863974 -0.007111654 0.006444431 -0.004216330 -0.003032289 -0.008167797 0.006019136 -0.010457012 -0.000564511 0.000987095 -0.000461121 0.000793607 -0.001707414 0.000266662 -0.000478502 0.000885586 0.000078026 0.000271867 0.000326460 0.001170202 -0.000530222 -0.001179637 0.001531457 0.000060842 -0.000946920 -0.000350738 0.000047207 -0.000117389 -0.000200196 0.002897098 0.001878561 0.002893200 -0.001188784 0.000175322 0.002670839 -0.001494348 -0.000356623 -0.001604275 -0.000986778 0.000030700 -0.007088980 0.001003290 0.002741380 0.002851658 0.003082574 -0.002702627 0.003263322 -0.003234242 0.002533488 -0.003535255 0.003168486 -0.002426720 -0.002045468 -0.003676277 0.003291689 -0.005673144 -0.000643856 0.000632633 0.017606590 0.004829835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -504.259713929641 -504.259810989102 -0.000097059461 -504.259809764256 0.000001224846 -504.260000870298 -0.000191106043 -504.260000865953 0.000000004345 -504.260001015231 -0.000000149277 -504.260001085509 -0.000000070278 -504.260001098820 -0.000000013311 -504.260001098950 -0.000000000130 -504.260001099062 -0.000000000112 -504.260001099069 -0.000000000007 -504.260001099 11 5.014263344527e+02 -2.651050567696e+03 9.044893393822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.910547 -9.901777 -9.901749 -9.901470 -9.900680 -9.899251 -9.898387 -9.892436 -9.891493 -9.889666 -9.889586 -9.888986 -9.888268 -0.775047 -0.744428 -0.700723 -0.682091 -0.667892 -0.654504 -0.587141 -0.573380 -0.536140 -0.530203 -0.498206 -0.469584 -0.449888 -0.421154 -0.412910 -0.394865 -0.388251 -0.373678 -0.370788 -0.367364 -0.356195 -0.346692 -0.328068 -0.319091 -0.309852 -0.305119 -0.293887 -0.280907 -0.276765 -0.274886 -0.264409 -0.235762 -0.220681 -0.186070 -0.051938 -0.032444 0.009408 0.088480 0.092370 0.099833 0.109303 0.118763 0.119466 0.124484 0.134348 0.135652 0.139054 0.144801 0.155087 0.165768 0.166618 0.169254 0.175896 0.191161 0.194703 0.205177 0.218570 0.221914 0.229970 0.240757 0.250846 0.258296 0.262471 0.267520 0.272464 0.289689 0.293018 0.301153 0.309701 0.319218 0.325422 0.331766 0.336811 0.340877 0.351788 0.373252 0.376729 0.380883 0.387066 0.393486 0.397493 0.408497 0.411483 0.417850 0.424534 0.428203 0.436220 0.452853 0.459116 0.472373 0.480083 0.494094 0.502110 0.527967 0.549023 0.563100 0.566991 0.591657 0.608182 0.627467 0.631469 0.654111 0.664017 0.688710 0.701514 0.734300 0.779793 0.849888 0.861589 0.907608 0.928059 0.940391 0.964870 0.972743 0.978698 0.993162 1.011691 1.036880 1.046124 1.073058 1.109254 1.120690 1.131459 1.134634 1.158822 1.161430 1.195880 1.199216 1.249333 1.277896 1.293629 1.327008 1.341519 1.413678 1.473673 1.499930 22.320995 22.485243 22.533776 22.561463 22.593970 22.614719 22.646767 22.670113 22.679328 22.691089 22.698970 22.761072 22.787544 15.954540 15.954922 15.955923 15.955734 15.956316 15.954577 15.954645 15.957772 15.956912 15.958529 15.955439 15.958786 15.958521 1.469730 1.383814 1.472343 1.413122 1.597695 1.586422 1.451795 1.429581 1.462241 1.491211 1.223702 1.113363 1.132559 1.135288 1.108764 1.199448 1.237350 1.121060 1.144749 1.153468 1.097491 1.127413 1.048448 1.275643 1.166666 1.296381 1.317051 1.295526 1.194262 1.211018 1.338179 1.202702 1.134406 1.247661 1.383948 1.368137 1.468657 1.116124 1.050536 1.276807 1.237812 1.173599 1.131756 1.005397 1.096781 1.148902 1.073817 1.161556 1.220450 1.343781 1.308380 1.275177 1.270120 1.239553 1.189137 1.344393 1.015934 1.224756 1.327398 1.385408 1.292147 1.200726 1.288289 1.037804 1.287264 1.291456 1.293423 1.513297 1.275341 1.196525 1.494792 1.732074 1.658528 1.459528 1.572774 1.919112 1.780385 1.620955 1.693570 1.753244 1.687988 1.885208 1.525889 1.758361 2.238665 2.172047 1.638090 2.232478 2.101500 1.853819 2.208540 1.846106 2.501937 2.249141 1.886859 1.894513 1.744911 2.068983 2.032944 1.940121 3.378792 2.057831 1.927332 2.699449 2.314584 2.147933 2.264856 2.171893 3.025679 2.839957 2.879215 2.973432 3.063449 3.004867 3.008897 2.994744 2.943258 3.075101 3.086054 2.765535 2.735407 2.687434 2.638862 2.596096 2.658181 2.677955 2.896375 2.642030 2.706879 2.670402 2.800227 2.692457 2.736287 2.809051 2.877870 2.904491 57.410032 57.415899 57.410217 57.406383 57.409574 57.407079 57.392282 57.379053 57.394608 57.391842 57.386025 57.397707 57.379575 5.014263344527D+02 PT1434.100S 2018-03-25T18:57:05.000+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 29 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.385062 -0.392139 -0.387991 -0.567780 -0.462904 0.345215 -0.365214 0.292935 -0.418108 -0.417959 -0.226552 -0.227195 -0.248961 0.188564 0.204409 0.200773 0.203418 0.201031 0.208470 0.225328 0.210015 0.202135 0.201650 0.241525 0.250687 0.238012 0.227736 0.227384 0.230577 0.00000 -9.89925 -9.89839 -9.89244 -9.89149 -9.88967 -9.88959 -9.88899 -9.88827 -0.77505 -0.74443 -0.70072 -0.68209 -0.66789 -0.65450 -0.58714 -0.57338 -0.53614 -0.53020 -0.49821 -0.46958 -0.44989 -0.42115 -0.41291 -0.39487 -0.38825 -0.37368 -0.37079 -0.36736 -0.35620 -0.34669 -0.32807 -0.31909 -0.30985 -0.30512 -0.29389 -0.28091 -0.27676 -0.27489 -0.26441 -0.23576 -0.22068 -0.18607 -0.05194 -0.03244 0.00941 0.08848 0.09237 0.09983 0.10930 0.11876 0.11947 0.12448 0.13435 0.13565 0.13905 0.14480 0.15509 0.16577 0.16662 0.16925 0.17590 0.19116 0.19470 0.20518 0.21857 0.22191 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 1.17433 0.81425 0.72594 0.62012 0.87390 0.86348 0.90847 0.14011 0.08275 0.17915 1.17432 0.81425 0.72501 0.62645 0.86259 0.89244 0.89172 0.06791 0.16664 0.16758 1.17433 0.81425 0.72588 0.62091 0.89731 0.85921 0.88769 0.14999 0.07066 0.17992 1.17426 0.81415 0.71896 0.70515 0.90093 0.88475 0.88725 0.14677 0.17120 0.16804 1.17428 0.81421 0.72306 0.65309 0.86289 0.90969 0.89550 0.09618 0.15716 0.17304 1.17442 0.81390 0.75414 0.41222 0.89026 0.90408 0.77849 -0.12905 -0.13234 0.16594 1.17443 0.81403 0.74673 0.56377 0.89201 0.90989 0.78251 0.08001 0.14877 0.24931 1.17440 0.81383 0.75496 0.48052 0.90832 0.90489 0.77460 -0.09636 -0.19267 0.17120 1.17439 0.81400 0.75182 0.55316 0.91626 0.91014 0.78293 0.06691 0.19060 0.23963 1.17438 0.81400 0.75051 0.56324 0.92112 0.91283 0.77780 0.08943 0.16801 0.23850 1.17442 0.81413 0.75477 0.52345 0.92101 0.91278 0.76967 0.04332 0.09410 0.22432 1.17442 0.81412 0.75461 0.52413 0.91465 0.91720 0.77211 0.00746 0.11888 0.24010 1.17442 0.81417 0.75484 0.52952 0.93314 0.89659 0.77298 0.14752 0.00055 0.22299 0.51341 0.30276 0.51498 0.28326 0.51291 0.28040 0.51532 0.28643 0.51524 0.28671 0.51307 0.27939 0.51630 0.26102 0.50958 0.28518 0.50881 0.29153 0.51561 0.28489 0.51780 0.25387 0.51657 0.24450 0.51763 0.24963 0.51644 0.26084 0.51655 0.26125 0.51613 0.25665 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.382493 -0.388896 -0.380165 -0.571470 -0.459110 0.367944 -0.361454 0.306314 -0.399831 -0.409816 -0.231975 -0.237674 -0.246723 0.183826 0.201762 0.206690 0.198250 0.198048 0.207538 0.222678 0.205241 0.199664 0.199503 0.228335 0.238924 0.232743 0.222722 0.222197 0.227228 0.00000 3.04039315e-01 -6.01315232e-02 1.10269132e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7728 -0.1528 0.0028 0.7878 -72.1879 -73.2654 -82.0713 -0.1635 -1.3707 -1.5362 3.6536 2.5762 -6.2298 -0.1635 -1.3707 -1.5362 -46.0478 5.1778 4.1236 -14.5659 4.4143 5.8510 2.3702 -0.7372 3.3504 6.5906 -3034.5775 -700.5555 -217.2208 -9.6485 -23.1685 -5.9681 20.0847 3.3828 29.3769 -625.4398 -598.9627 -163.1961 -14.1739 0.7448 -3.9640 0 -504.2600011 6.09E-9 7.676E-5 2.7163917,1.9153075,-4.6316992,-0.1215269,-1.0190965,-1.1421173 C01 [X(C13H16)] 0.3040393 -0.0601315 0.0011027 @ 0.000004425 -0.000033573 0.000004005 0.000061716 -0.000080733 0.000113917 0.000037805 0.000075163 0.000105579 -0.000129271 -0.000155960 -0.000295388 0.000130500 0.000053362 -0.000122385 0.000260288 0.000089180 0.000046177 -0.000105219 0.000100122 0.000049572 -0.000257715 0.000049967 -0.000072887 0.000144883 -0.000000461 -0.000009481 -0.000046444 -0.000085864 0.000055161 -0.000130797 -0.000056914 0.000038933 0.000072634 -0.000064033 -0.000002065 0.000063531 0.000111503 -0.000061831 -0.000002313 0.000014066 -0.000020250 -0.000019833 0.000006937 0.000010534 -0.000002142 0.000016957 -0.000006214 0.000003933 0.000026148 -0.000052479 -0.000006503 -0.000022912 -0.000018056 -0.000014534 -0.000012648 -0.000005335 -0.000006025 0.000055144 0.000077296 0.000049530 0.000006675 0.000073084 -0.000025154 -0.000044307 0.000044636 -0.000037595 -0.000017667 0.000013387 -0.000087084 -0.000032993 0.000019793 0.000065825 0.000005051 0.000028288 0.000025235 0.000009110 -0.000009923 -0.000004964 -0.000001423 -0.000006360 -0.000020215 0.000005172 0.000005381 -0.000024499 -0.000015068 -0.000003087 156.13909999999998 AuxInfo=1/0/N:3,1,13,5,2,11,12,7,4,9,10,6,8/E:(6,7)(10,11)/CRV:3.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:29CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000278132 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:3,1,13,5,2,11,12,7,4,9,10,6,8/E:(6,7)(10,11)/CRV:3.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:29CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15357.inp" -scrdir="/scratch/" chk=000278132-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278132 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000437 0.000123 0.035311 0.013430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.310852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.8748775003 162 376 162 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:3,1,13,5,2,11,12,7,4,9,10,6,8/E:(6,7)(10,11)/CRV:3.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:29CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.549289 0.000000 1.547594 2.622801 0.000000 2.608507 1.555148 3.216596 0.000000 2.608139 3.210607 1.557565 3.013979 0.000000 3.342761 2.598183 3.235193 1.530386 2.560249 0.000000 3.304213 3.183164 2.582511 2.518174 1.518171 1.368900 0.000000 4.714693 3.704769 4.617573 2.601811 3.925640 1.494303 2.490764 0.000000 5.862237 5.030874 5.496470 3.853208 4.513227 2.544897 3.019294 1.425567 0.000000 5.222064 3.910645 5.423061 3.055531 5.045886 2.541893 3.718924 1.424096 2.437545 0.000000 7.137699 6.169367 6.823725 5.024196 5.905296 3.842586 4.399088 2.471170 1.410429 2.817397 0.000000 6.622846 5.296197 6.765854 4.442988 6.323311 3.841889 4.907277 2.471404 2.817714 1.411980 2.439799 0.000000 7.473080 6.289273 7.382096 5.272700 6.694879 4.359240 5.190764 2.865050 2.451551 2.451423 1.415162 1.413694 0.000000 1.110998 2.172874 2.173404 2.837062 2.842313 3.761209 3.724492 5.191788 6.280710 5.777684 7.598044 7.188907 8.001018 0.000000 1.108906 2.175581 2.174168 3.543369 3.544182 4.320848 4.285025 5.605967 6.802661 5.952577 8.027106 7.321188 8.261712 1.775912 0.000000 2.188169 1.108276 2.886712 2.188702 3.593994 2.745086 3.325073 3.572045 4.910781 3.580218 5.930317 4.885820 5.928980 3.093356 2.523684 0.000000 2.164521 1.108919 3.543691 2.177809 4.214403 3.505698 4.237055 4.455705 5.834533 4.404789 6.882930 5.721685 6.844799 2.486698 2.438273 1.779065 0.000000 2.167567 3.547353 1.108833 4.218720 2.179657 4.287923 3.494809 5.686282 6.485095 6.529952 7.830247 7.868649 8.450613 2.490613 2.444875 3.859785 4.324061 0.000000 2.187652 2.888393 1.107849 3.604188 2.185292 3.373959 2.735678 4.540997 5.403035 5.236241 6.630919 6.496556 7.113934 3.094064 2.522890 2.710903 3.857068 1.779237 0.000000 3.515732 2.187195 4.283388 1.104793 4.095894 2.168251 3.414042 2.638091 3.931451 2.639863 4.881846 3.917865 4.886462 3.698235 4.316782 2.646504 2.371318 5.288158 4.585732 0.000000 2.713085 2.172670 3.336433 1.111177 2.932134 2.161852 2.803963 3.334746 4.371685 3.971917 5.608226 5.303851 6.007763 2.494963 3.725969 3.081110 2.608592 4.165592 4.015502 1.767390 0.000000 2.738289 3.377322 2.176239 2.984518 1.112484 2.888850 2.169796 4.299612 4.889973 5.417476 6.299235 6.718722 7.102868 2.521479 3.745209 4.050349 4.209416 2.588383 3.084695 4.019221 2.493825 0.000000 3.520878 4.270842 2.182303 4.091859 1.105913 3.430725 2.148705 4.634518 4.958596 5.849609 6.314338 7.037410 7.244756 3.728951 4.321129 4.552913 5.283252 2.381804 2.608543 5.155707 3.979160 1.775809 0.000000 4.286640 4.177720 3.336251 3.513418 2.235738 2.126252 1.098646 2.680222 2.723376 3.979697 4.006435 4.948583 4.968289 4.764432 5.194860 4.135693 5.248217 4.132909 3.252314 4.291434 3.846860 2.988119 2.371295 0.000000 5.925553 5.350919 5.352990 4.152058 4.142612 2.754701 2.772479 2.180897 1.095901 3.432606 2.171574 3.913073 3.440367 6.250161 6.922910 5.353786 6.237320 6.234332 5.356918 4.443047 4.454984 4.472292 4.398798 2.280010 0.000000 4.740872 3.289002 5.209735 2.748573 5.121734 2.758078 4.008902 2.184795 3.436539 1.096060 3.913246 2.167934 3.437071 5.327433 5.343277 2.906725 3.593297 6.309224 5.032855 2.191815 3.760337 5.460281 6.037885 4.485430 4.347037 0.000000 8.025152 7.153428 7.583041 5.971194 6.540164 4.716680 5.075193 3.458869 2.173067 3.913479 1.096203 3.435347 2.180139 8.450228 8.943184 6.939613 7.905428 8.534464 7.397009 5.883176 6.460359 6.920784 6.805679 4.518107 2.494131 5.009392 0.000000 7.193040 5.772080 7.484918 5.086295 7.199379 4.714578 5.843146 3.458480 3.913822 2.174009 3.435983 1.096136 2.179400 7.785874 7.785510 5.289608 6.035130 8.591760 7.173664 4.420802 5.988597 7.590439 7.965160 5.948242 5.009167 2.487129 4.345569 0.000000 8.546758 7.333134 8.457430 6.338910 7.772467 5.454903 6.262400 3.960716 3.445304 3.445642 2.184494 2.183446 1.095668 9.084545 9.310575 6.932726 7.843226 9.523930 8.150260 5.889184 7.069445 8.186114 8.287870 5.976662 4.345297 4.341298 2.516653 2.516557 0.000000 C13H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:3,1,13,5,2,11,12,7,4,9,10,6,8/E:(6,7)(10,11)/CRV:3.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:29CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9255100 0.4332148 0.3730419 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5735 LenP2D= 19723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.54D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -504.012760996498 -504.093587822929 -0.080826826431 -504.254967026152 -0.161379203223 -504.254294809736 0.000672216416 -504.258685377776 -0.004390568040 -504.259805609390 -0.001120231615 -504.259818226454 -0.000012617063 -504.259822199338 -0.000003972885 -504.259993955885 -0.000171756547 -504.259994218048 -0.000000262162 -504.259994219289 -0.000000001242 -504.259994297116 -0.000000077827 -504.259994303185 -0.000000006069 -504.259994303442 -0.000000000256 -504.259994303495 -0.000000000054 -504.259994303497 -0.000000000002 -504.259994303 16 5.014263528494e+02 -2.651050681762e+03 9.044894571084e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339990. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.01D-15 1.11D-09 XBig12= 3.59D+02 1.41D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.01D-15 1.11D-09 XBig12= 6.81D+01 2.32D+00. 87 vectors produced by pass 2 Test12= 6.01D-15 1.11D-09 XBig12= 2.65D-01 7.33D-02. 87 vectors produced by pass 3 Test12= 6.01D-15 1.11D-09 XBig12= 4.37D-05 8.42D-04. 42 vectors produced by pass 4 Test12= 6.01D-15 1.11D-09 XBig12= 1.19D-08 1.20D-05. 3 vectors produced by pass 5 Test12= 6.01D-15 1.11D-09 XBig12= 1.23D-12 7.09D-08. 1 vectors produced by pass 6 Test12= 6.01D-15 1.11D-09 XBig12= 5.31D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 394 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.235 -9.201 137.190 -4.061 2.902 82.907 325.053 -33.176 275.378 -11.937 8.170 139.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1264.200S 2018-03-25T19:02:30.000+02:00 -9.91054 -9.90177 -9.90175 -9.90146 -9.90067 -9.89925 -9.89838 -9.89244 -9.89150 -9.88967 -9.88958 -9.88899 -9.88827 -0.77505 -0.74443 -0.70072 -0.68209 -0.66789 -0.65450 -0.58714 -0.57338 -0.53614 -0.53020 -0.49821 -0.46958 -0.44988 -0.42115 -0.41291 -0.39487 -0.38825 -0.37368 -0.37079 -0.36736 -0.35619 -0.34669 -0.32806 -0.31909 -0.30985 -0.30512 -0.29388 -0.28091 -0.27676 -0.27488 -0.26441 -0.23576 -0.22068 -0.18607 -0.05193 -0.03244 0.00941 0.08847 0.09238 0.09983 0.10930 0.11876 0.11946 0.12449 0.13435 0.13565 0.13905 0.14480 0.15508 0.16577 0.16662 0.16926 0.17590 0.19116 0.19471 0.20518 0.21857 0.22191 0.22997 0.24076 0.25085 0.25830 0.26248 0.26753 0.27246 0.28974 0.29302 0.30116 0.30970 0.31923 0.32542 0.33177 0.33681 0.34088 0.35179 0.37325 0.37674 0.38085 0.38707 0.39350 0.39750 0.40854 0.41150 0.41786 0.42453 0.42820 0.43623 0.45285 0.45912 0.47237 0.48009 0.49410 0.50211 0.52797 0.54902 0.56310 0.56700 0.59165 0.60819 0.62747 0.63147 0.65414 0.66401 0.68870 0.70153 0.73430 0.77980 0.84992 0.86158 0.90761 0.92805 0.94040 0.96487 0.97275 0.97870 0.99317 1.01169 1.03688 1.04618 1.07305 1.10927 1.12069 1.13146 1.13464 1.15882 1.16144 1.19586 1.19921 1.24933 1.27790 1.29363 1.32702 1.34152 1.41368 1.47368 1.49995 22.32100 22.48524 22.53377 22.56147 22.59397 22.61472 22.64677 22.67011 22.67933 22.69109 22.69897 22.76108 22.78755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.382475 -0.388631 -0.380260 -0.572155 -0.459242 0.368267 -0.361335 0.306285 -0.399841 -0.409837 -0.231983 -0.237690 -0.246686 0.183840 0.201762 0.206652 0.198227 0.198060 0.207566 0.222752 0.205386 0.199713 0.199516 0.228300 0.238926 0.232742 0.222735 0.222196 0.227208 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.003128 0.016248 0.025366 -0.144016 -0.060013 0.368267 -0.133035 0.306285 -0.160915 -0.177095 -0.009248 -0.015494 -0.019477 0.00000 -3.03547431e-01 -6.23191116e-02 4.60944318e-03 1.95234604e+02 -9.20114534e+00 1.37189710e+02 -4.06144777e+00 2.90203388e+00 8.29067855e+01 -16.0267 -0.0007 -0.0007 -0.0003 7.5662 11.1439 50.2991 68.7762 109.7448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.1983 68.6794 109.7265 177.6687 210.3788 235.6774 301.3526 322.8014 326.8998 371.2944 406.9238 444.2674 479.0243 510.5368 579.8063 616.7266 639.2255 701.8992 709.1848 761.7901 767.3674 816.4882 845.9122 848.4514 855.8154 887.7375 912.8487 923.9911 961.8526 972.3996 973.5449 987.7902 991.1181 1027.6907 1048.5544 1067.7219 1073.3188 1091.9866 1126.6537 1141.7515 1171.5809 1191.4434 1194.5885 1212.5555 1256.2421 1257.2565 1284.6628 1306.6156 1315.1163 1320.0303 1332.5663 1352.4523 1355.9022 1358.4705 1377.4674 1433.5567 1460.1451 1461.5008 1464.7618 1465.9907 1479.6821 1486.2466 1579.2094 1608.8935 1647.5255 2943.3460 2953.1518 2960.0288 2969.2357 2970.9444 3012.0334 3026.5004 3032.1851 3036.1543 3042.8064 3106.1840 3119.0134 3124.3966 3138.5560 3145.9267 3162.5077 3.4155 3.5794 3.7428 2.5729 2.2468 3.6476 3.8919 2.5811 1.8151 3.8563 2.8446 2.5164 1.7253 3.0276 2.9632 5.9932 3.0537 1.7544 2.8665 1.8496 2.6072 1.5075 1.5541 1.2643 1.7247 2.3171 1.7099 2.1513 2.2946 1.5582 1.6907 4.4992 1.3669 2.2327 1.9239 2.0671 1.8410 1.6668 2.0480 1.4847 1.0511 1.1421 1.1238 1.2957 1.5381 1.2417 1.6480 1.2695 1.3717 1.3416 1.4205 1.4270 1.5446 1.6170 4.9250 2.2935 1.0886 1.0871 1.1177 1.0921 1.3559 1.5877 5.7412 6.0355 7.1720 1.0666 1.0612 1.0670 1.0609 1.0632 1.0969 1.1021 1.0931 1.1019 1.0933 1.0906 1.0842 1.0870 1.0918 1.0961 1.1015 0.0051 0.0099 0.0266 0.0479 0.0586 0.1194 0.2082 0.1585 0.1143 0.3132 0.2775 0.2926 0.2333 0.4649 0.5869 1.3431 0.7352 0.5093 0.8494 0.6324 0.9045 0.5921 0.6552 0.5362 0.7443 1.0759 0.8395 1.0821 1.2508 0.8681 0.9441 2.5865 0.7911 1.3893 1.2463 1.3884 1.2495 1.1710 1.5317 1.1403 0.8500 0.9553 0.9449 1.1225 1.4301 1.1564 1.6025 1.2770 1.3978 1.3773 1.4862 1.5379 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