Gaussian 09 GINC-KIMIK2027 CBGUSER 000228300 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.08500000000001 0 1 AuxInfo=1/0/N:9,6,5,3,7,4,2,8,1/CRV:8.3,9.1/rA:23O1CCCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4s7;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2166.inp" -scrdir="/scratch/" chk=000228300.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 000228300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 8 3 4 6 10 5 11 12 8 13 14 7 15 16 9 17 18 8 19 20 21 22 23 1.2111 1.5423 1.5395 1.5422 1.1186 1.5331 1.1062 1.1062 1.5124 1.1085 1.1098 1.5307 1.1086 1.1072 1.5261 1.1071 1.1086 1.5151 1.1094 1.1089 1.0964 1.0963 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 5 5 11 2 2 2 8 8 13 3 3 3 7 7 15 2 2 2 9 9 17 5 5 5 8 8 19 1 1 4 6 6 6 21 21 22 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 4 6 10 6 10 10 5 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 4 7 7 21 22 23 22 23 23 110.1775 110.3087 108.4714 111.1127 108.1416 108.548 110.8913 109.9999 110.1557 109.69 110.0625 105.9227 112.3517 110.5142 110.0572 108.732 109.6018 105.3372 111.6903 109.9475 109.9954 109.6183 109.5901 105.8301 112.605 110.1274 109.2927 109.8256 109.1742 105.5681 111.8313 110.4901 110.5317 109.6655 108.6103 105.5018 121.7024 121.5058 116.7561 111.8337 111.727 111.112 107.2933 107.2716 107.3542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 11 11 11 12 12 12 2 2 13 13 14 14 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 5 5 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 8 13 14 8 13 14 8 13 14 9 17 18 9 17 18 9 17 18 7 15 16 7 15 16 7 15 16 1 7 1 7 1 7 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 1 4 1 4 1 4 -58.1235 -179.6376 63.9655 178.8387 57.3246 -59.0723 60.0729 -61.4411 -177.838 51.6469 -69.994 174.0774 174.213 52.5722 -63.3564 -66.7523 171.6069 55.6783 -167.9324 69.1201 -46.4196 69.5773 -53.3701 -168.9098 -49.2134 -172.1609 72.2994 58.1745 -63.747 -179.9067 179.8703 57.9488 -58.2109 -63.969 174.1096 57.9499 135.2251 -46.9164 -102.1229 75.7357 12.5373 -169.6041 -50.6037 -173.0639 70.5367 71.5071 -50.9531 -167.3525 -172.7556 64.7841 -51.6152 -62.3808 57.9096 177.7809 60.7354 -178.9743 -59.1029 176.039 -63.6706 56.2007 -136.2413 45.8956 -13.3114 168.8255 101.512 -76.3511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3313 LenP2D= 12010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.75D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00217 0.00337 0.00489 0.00561 0.01578 0.02182 0.03286 0.03474 0.03802 0.04143 0.04370 0.04660 0.04794 0.04872 0.04990 0.05475 0.05510 0.05570 0.05856 0.05908 0.07385 0.08142 0.08233 0.08599 0.08694 0.09210 0.09247 0.09961 0.12353 0.12534 0.14809 0.15933 0.16021 0.16037 0.16351 0.17894 0.21474 0.23377 0.25020 0.27083 0.27641 0.28102 0.28527 0.29262 0.30365 0.30572 0.31399 0.31980 0.32627 0.32671 0.32725 0.32744 0.32772 0.32890 0.32951 0.33018 0.33048 0.33372 0.34132 0.34241 0.35492 0.82663 RFO step: Lambda=-4.00144039D-09. 1 2 0.00028252 0.00000011 0.00000031 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.38268 2.92917 2.94712 2.92993 2.10175 2.91998 2.09308 2.09936 2.88874 2.10100 2.08411 2.93810 2.09444 2.09048 2.91826 2.09845 2.09630 2.88672 2.08518 2.09836 2.08783 2.09075 2.08880 1.92003 1.93987 1.88361 1.95259 1.88013 1.88497 1.95738 1.91085 1.90247 1.91754 1.91095 1.86215 1.95942 1.88490 1.95141 1.88866 1.89239 1.88468 1.94424 1.91070 1.92866 1.90381 1.90926 1.86533 2.00315 1.89879 1.88785 1.91296 1.90086 1.85435 1.93578 1.95410 1.89631 1.90394 1.88678 1.88504 2.13223 2.13503 2.01583 1.95355 1.93770 1.93464 1.88051 1.87443 1.87990 -0.97698 -3.11017 1.14204 3.13376 1.00057 -1.03040 1.06988 -1.06331 -3.09428 0.90220 -1.17852 3.03362 3.06729 0.98657 -1.08448 -1.14682 3.05564 0.98459 -3.02987 1.10329 -0.90390 1.09939 -1.05063 -3.05783 -0.96681 -3.11683 1.15916 0.99566 -1.11145 3.12184 3.12504 1.01794 -1.03196 -1.11849 3.05760 1.00770 2.24454 -0.88245 -1.96013 1.19606 0.07992 -3.04707 -0.91340 -3.04462 1.15813 1.19774 -0.93348 -3.01391 -3.05079 1.10118 -0.97926 -1.12631 0.97585 3.06456 1.01611 3.11827 -1.07622 3.03800 -1.14303 0.94567 -2.25108 0.87589 -0.09087 3.03609 1.95483 -1.20139 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00005 -0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00006 0.00000 0.00005 -0.00003 -0.00008 -0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00009 0.00014 0.00011 0.00006 0.00012 0.00008 0.00006 0.00012 0.00008 0.00016 0.00014 0.00014 0.00020 0.00017 0.00017 0.00020 0.00017 0.00017 -0.00005 -0.00004 0.00000 -0.00006 -0.00005 -0.00002 -0.00006 -0.00006 -0.00002 0.00020 0.00003 0.00016 0.00000 0.00016 -0.00001 0.00011 0.00011 0.00008 0.00010 0.00010 0.00007 0.00009 0.00009 0.00007 0.00050 0.00051 0.00051 0.00051 0.00052 0.00052 0.00052 0.00053 0.00052 -0.00030 -0.00013 -0.00028 -0.00011 -0.00035 -0.00019 0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00005 0.00000 0.00000 0.00005 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 0.00002 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00008 0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00005 0.00003 0.00004 0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00006 -0.00004 -0.00008 -0.00008 -0.00008 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00015 -0.00009 -0.00019 -0.00013 -0.00014 -0.00009 0.00006 0.00003 0.00005 0.00005 0.00002 0.00004 0.00005 0.00002 0.00004 0.00033 0.00033 0.00033 0.00038 0.00038 0.00038 0.00034 0.00034 0.00034 0.00012 0.00006 0.00013 0.00008 0.00012 0.00007 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00004 0.00004 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00006 0.00004 0.00001 0.00000 0.00003 0.00004 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00006 0.00000 -0.00002 0.00002 -0.00006 0.00000 0.00005 0.00000 0.00006 0.00000 -0.00009 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00009 0.00013 0.00010 0.00009 0.00012 0.00010 0.00011 0.00015 0.00012 0.00019 0.00013 0.00014 0.00022 0.00015 0.00016 0.00018 0.00012 0.00013 -0.00013 -0.00012 -0.00008 -0.00008 -0.00007 -0.00003 -0.00011 -0.00011 -0.00007 0.00005 -0.00006 -0.00003 -0.00014 0.00001 -0.00010 0.00017 0.00013 0.00013 0.00015 0.00011 0.00011 0.00015 0.00011 0.00011 0.00083 0.00084 0.00084 0.00089 0.00090 0.00090 0.00086 0.00087 0.00087 -0.00018 -0.00007 -0.00014 -0.00003 -0.00023 -0.00012 2.38268 2.92919 2.94711 2.92995 2.10174 2.92000 2.09308 2.09935 2.88873 2.10100 2.08410 2.93802 2.09444 2.09048 2.91825 2.09844 2.09631 2.88672 2.08518 2.09837 2.08783 2.09073 2.08880 1.91999 1.93987 1.88360 1.95262 1.88014 1.88497 1.95742 1.91089 1.90244 1.91750 1.91095 1.86213 1.95940 1.88484 1.95145 1.88867 1.89239 1.88471 1.94428 1.91067 1.92865 1.90381 1.90927 1.86532 2.00321 1.89880 1.88783 1.91298 1.90080 1.85434 1.93583 1.95410 1.89637 1.90394 1.88669 1.88501 2.13222 2.13503 2.01584 1.95357 1.93767 1.93463 1.88052 1.87442 1.87991 -0.97698 -3.11018 1.14205 3.13374 1.00054 -1.03041 1.06987 -1.06334 -3.09429 0.90229 -1.17839 3.03372 3.06737 0.98669 -1.08438 -1.14671 3.05579 0.98472 -3.02968 1.10342 -0.90376 1.09960 -1.05048 -3.05766 -0.96663 -3.11671 1.15929 0.99553 -1.11157 3.12175 3.12497 1.01787 -1.03199 -1.11860 3.05749 1.00762 2.24459 -0.88251 -1.96016 1.19592 0.07993 -3.04717 -0.91322 -3.04448 1.15827 1.19789 -0.93337 -3.01380 -3.05064 1.10128 -0.97915 -1.12548 0.97669 3.06539 1.01700 3.11916 -1.07532 3.03886 -1.14216 0.94654 -2.25126 0.87582 -0.09101 3.03606 1.95460 -1.20151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001650 0.000283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.258888e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 8 3 4 6 10 5 11 12 8 13 14 7 15 16 9 17 18 8 19 20 21 22 23 1.2609 1.55 1.5595 1.5505 1.1122 1.5452 1.1076 1.1109 1.5287 1.1118 1.1029 1.5548 1.1083 1.1062 1.5443 1.1105 1.1093 1.5276 1.1034 1.1104 1.1048 1.1064 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 2 2 2 5 5 11 2 2 2 8 8 13 3 3 3 7 7 15 2 2 2 9 9 17 5 5 5 8 8 19 1 1 4 6 6 6 21 21 22 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 4 6 10 6 10 10 5 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 4 7 7 21 22 23 22 23 23 110.0094 111.1463 107.923 111.875 107.7235 108.0008 112.1499 109.4835 109.0033 109.8668 109.4895 106.6932 112.2666 107.9966 111.8077 108.2125 108.4262 107.9844 111.397 109.4752 110.5042 109.0803 109.3924 106.8755 114.7721 108.7928 108.1659 109.6046 108.911 106.2463 110.9118 111.9616 108.6508 109.0878 108.1044 108.0049 122.168 122.3282 115.4983 111.9299 111.022 110.8468 107.7452 107.3972 107.7101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 11 11 11 12 12 12 2 2 13 13 14 14 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 5 5 19 19 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 5 11 12 5 11 12 5 11 12 8 13 14 8 13 14 8 13 14 9 17 18 9 17 18 9 17 18 7 15 16 7 15 16 7 15 16 1 7 1 7 1 7 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 1 4 1 4 1 -55.9767 -178.1999 65.4343 179.5515 57.3283 -59.0375 61.2998 -60.9233 -177.2891 51.6925 -67.524 173.8136 175.7427 56.5262 -62.1362 -65.7081 175.0754 56.413 -173.5989 63.2141 -51.7898 62.9902 -60.1968 -175.2007 -55.3942 -178.5813 66.4149 57.047 -63.6811 178.8682 179.0518 58.3237 -59.127 -64.0845 175.1874 57.7367 128.6026 -50.5607 -112.3074 68.5292 4.5791 -174.5842 -52.3337 -174.4438 66.3561 68.6257 -53.4844 -172.6845 -174.7972 63.0927 -56.1074 -64.5325 55.9122 175.5861 58.2187 178.6635 -61.6627 174.0645 -65.4907 54.1831 -128.9773 50.1846 -5.2065 173.9554 112.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:9,6,5,3,7,4,2,8,1/CRV:8.3,9.1/rA:23O1CCCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4s7;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.556476 0.000000 4.102623 1.542296 0.000000 2.383150 1.539484 2.527181 0.000000 3.547995 2.532894 1.533135 2.969532 0.000000 4.847695 1.542170 2.531404 2.541388 3.895189 0.000000 2.383343 2.992337 2.535392 2.577996 1.530697 4.421508 0.000000 1.211148 2.535394 2.922987 1.512396 2.522588 3.893585 1.515104 0.000000 5.220725 2.552771 3.893583 3.136161 5.074335 1.526126 5.427130 4.543210 0.000000 3.627771 1.118610 2.173286 2.166494 2.762468 2.174183 3.346014 2.824673 2.707550 0.000000 5.090434 2.183889 1.106197 3.490446 2.171868 2.753253 3.489865 3.950236 4.107060 2.515464 0.000000 4.502075 2.185864 1.106171 2.805988 2.176617 2.769758 2.819146 3.292860 4.244018 3.097516 1.765977 0.000000 2.981993 2.189682 2.862918 1.108457 3.470727 2.738513 2.955881 2.143072 3.456468 3.093944 3.855840 2.695692 0.000000 2.531403 2.184871 3.492498 1.109829 3.946612 2.817803 3.506334 2.155288 2.826792 2.472406 4.339087 3.837660 1.763851 0.000000 3.676280 2.809232 2.176943 3.388763 1.108568 4.215983 2.170581 2.866984 5.194349 2.575083 2.497117 3.093110 4.142096 4.169739 0.000000 4.449523 3.495300 2.176525 3.978190 1.107192 4.702022 2.169189 3.472007 5.999480 3.772627 2.498853 2.502873 4.312275 5.003229 1.767606 0.000000 5.117975 2.186063 2.853895 2.738681 4.256970 1.107067 4.603847 4.131542 2.168107 3.095620 3.210684 2.644872 2.468303 3.107926 4.813626 4.956566 0.000000 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22.41063 22.53771 22.57848 22.61944 22.65553 22.67123 22.67881 22.68165 41.54631 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 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 -18.74739 -9.97871 -9.90693 -9.89994 -9.89778 -9.89581 -9.89464 -9.89306 -9.88022 -0.97199 -0.76556 -0.71119 -0.66550 -0.65228 -0.57847 -0.53860 -0.51567 -0.47680 -0.42919 -0.41565 -0.39672 -0.39595 -0.37926 -0.37607 -0.36102 -0.34795 -0.33057 -0.32152 -0.31525 -0.30403 -0.29376 -0.28356 -0.27795 -0.26834 -0.18864 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4.261869 3.086184 1.779851 0.000000 3.098321 2.177089 2.825514 1.111801 3.424314 2.768393 2.893151 2.152967 3.456916 3.081811 3.826412 2.643117 0.000000 2.550025 2.219551 3.518993 1.102861 3.976083 2.868510 3.506254 2.149155 2.859765 2.509323 4.368986 3.849342 1.791530 0.000000 3.628456 2.840483 2.181272 3.398214 1.108328 4.259859 2.184564 2.847264 5.318056 2.616892 2.506589 3.097158 4.096162 4.193960 0.000000 4.486493 3.527746 2.192907 3.998574 1.106233 4.745425 2.187061 3.489771 6.092956 3.809760 2.526434 2.513398 4.254858 5.027279 1.778759 0.000000 5.248944 2.178596 2.813037 2.807781 4.242423 1.110451 4.614468 4.200360 2.183724 3.085161 3.149304 2.578449 2.538642 3.214565 4.804235 4.922402 0.000000 5.737592 2.169545 2.710217 3.518955 4.164651 1.109314 5.017253 4.724058 2.173889 2.520965 2.461421 3.013654 3.754176 3.886487 4.388211 4.823800 1.775651 0.000000 2.564584 4.011406 3.529114 3.512442 2.217675 5.500869 1.103429 2.157200 6.453705 4.180587 4.374625 3.862547 3.885141 4.293942 2.509272 2.573061 5.707674 6.022791 0.000000 3.094903 3.456822 2.842774 2.893196 2.180489 4.677829 1.110402 2.149588 5.788689 4.089113 3.841657 2.664928 2.760802 3.877154 3.090776 2.481316 4.560251 5.271749 1.791087 0.000000 4.856294 2.930113 4.373321 2.888397 5.434541 2.209041 5.434329 4.328231 1.104834 3.229773 4.840727 4.575188 3.086185 2.317249 5.649920 6.410070 2.538086 3.107595 6.369574 5.671215 0.000000 5.272403 2.851500 4.251476 3.502780 5.294086 2.198787 5.692047 4.740561 1.106375 2.594878 4.381331 4.796995 4.090823 3.096583 5.207669 6.263742 3.110359 2.561610 6.556493 6.184588 1.786011 0.000000 6.347243 3.555670 4.745816 4.167332 6.080378 2.195790 6.475707 5.640112 1.105345 3.796414 4.831535 4.921330 4.304508 3.890660 6.266618 6.928076 2.544141 2.485273 7.476847 6.692944 1.781213 1.786024 0.000000 2.4484006 1.1181665 0.8233513 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3308 LenP2D= 11974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.75D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.687938460745 -387.782581649240 -0.094643188495 -387.898808023333 -0.116226374094 -387.518043250394 0.380764772940 -387.906191652863 -0.388148402469 -387.947141769817 -0.040950116954 -387.947401815442 -0.000260045625 -387.947424705416 -0.000022889975 -387.947425984690 -0.000001279274 -387.947361170312 0.000064814377 -387.947361278877 -0.000000108565 -387.947361267042 0.000000011836 -387.947361282165 -0.000000015124 -387.947361282878 -0.000000000713 -387.947361282899 -0.000000000021 -387.947361282899 0.000000000000 -387.947361283 16 3.862853516593e+02 -1.835342683409e+03 5.946992542850e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25709076. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.28063308e-01 -1.09828089e+00 -2.77695225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038561394 0.064058309 0.020500009 0.005249715 -0.008692748 -0.003373177 0.000878349 -0.002483020 0.004919511 0.010201441 0.008200913 0.001597783 -0.001671062 -0.013053704 0.001491911 0.001491333 -0.003412479 0.003114931 -0.012325802 -0.004852607 0.000287649 0.025449813 -0.045346409 -0.019118192 0.005456513 0.003349073 -0.001407589 0.000262079 -0.001525400 -0.004094042 0.001178858 0.000012325 0.001171255 -0.000142682 0.001405128 -0.002953616 -0.000275544 -0.004526655 -0.001785353 -0.005377284 -0.001435494 -0.000034486 0.001119552 0.001260206 -0.000084330 -0.000585724 -0.000118518 0.000065512 -0.001951390 0.000264581 -0.001760495 -0.000481894 -0.000389292 0.001274314 0.002818240 0.003274921 -0.000761579 0.003417242 -0.000629825 -0.001566055 -0.001513649 0.005073249 -0.002257878 -0.000711802 -0.000738314 0.006430783 0.006075092 0.000305759 -0.001656865 0.064058309 0.012078154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -387.953745677648 -387.953751514877 -0.000005837229 -387.953750761219 0.000000753658 -387.953751609745 -0.000000848526 -387.953751626367 -0.000000016623 -387.953751626780 -0.000000000413 -387.953751626798 -0.000000000018 -387.953751626796 0.000000000002 -387.953751627 8 3.858882245264e+02 -1.825333502055e+03 5.899398997352e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25708113. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.749488 -9.982956 -9.911284 -9.905340 -9.902639 -9.900010 -9.899468 -9.897351 -9.885470 -0.943348 -0.761984 -0.707880 -0.663570 -0.652201 -0.578836 -0.539156 -0.514033 -0.476101 -0.429252 -0.414709 -0.394040 -0.390638 -0.377216 -0.374612 -0.359255 -0.345274 -0.330172 -0.319915 -0.312045 -0.306998 -0.292950 -0.282241 -0.277840 -0.273152 -0.190378 -0.060612 0.083274 0.090256 0.091427 0.093689 0.119170 0.119997 0.129765 0.138398 0.140884 0.148491 0.153767 0.173157 0.175628 0.179428 0.183015 0.190609 0.199270 0.212523 0.224529 0.227978 0.232410 0.240208 0.252856 0.279244 0.286306 0.294869 0.314426 0.315062 0.328429 0.339169 0.363626 0.366300 0.386941 0.402189 0.410361 0.429895 0.446922 0.455171 0.469548 0.481112 0.491689 0.526277 0.527738 0.547182 0.577336 0.605647 0.692998 0.738387 0.773547 0.826801 0.839789 0.885600 0.900302 0.930423 0.949134 0.988882 0.993517 1.013493 1.053851 1.061799 1.077420 1.091405 1.116267 1.145935 1.152020 1.169501 1.213616 1.240105 1.273164 1.312602 1.418302 1.446748 1.651500 22.406069 22.530644 22.576852 22.615863 22.642138 22.661341 22.671763 22.673502 41.537524 29.117165 15.956857 15.959328 15.958390 15.955971 15.955281 15.957729 15.958308 15.957510 2.640187 1.344697 1.374048 1.483242 1.461937 1.381957 1.407252 1.268828 1.302644 1.000195 1.056737 1.259293 1.141606 1.169134 1.255016 1.206559 1.713428 1.255659 1.152988 1.486610 1.165956 1.232478 1.158091 1.515753 1.432798 2.300477 2.040732 1.014590 1.100540 1.020959 1.166142 1.103688 1.024561 1.015278 1.117581 1.193158 1.171686 1.062210 1.156870 1.409333 1.335602 1.320889 1.198048 1.303441 1.100204 1.200684 1.443627 1.406746 1.397614 1.226154 1.709202 1.430888 1.368472 1.462923 1.524343 1.661820 1.538452 1.790243 1.698392 1.810280 2.320554 1.846019 2.363782 2.192993 2.099358 2.111471 2.429381 2.149417 2.178507 1.870663 2.697462 1.866654 1.847756 2.259220 1.941673 2.301280 2.777336 2.688127 2.781373 2.900953 3.076698 3.084042 2.943885 3.064295 2.922767 2.580223 3.061188 2.591013 2.634886 2.707541 2.657678 2.535138 2.716535 2.701423 2.641658 2.597584 2.733052 2.830464 2.857082 5.120743 57.420260 57.412382 57.412510 57.405846 57.374383 57.389423 57.389427 57.374905 105.845235 3.858882245264D+02 PT718.800S Sat Jan 6 21:36:13 2018 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 O C C C C C C C C H H H H H H H H H H H H H H -0.164263 0.029194 -0.444102 -0.568461 -0.416425 -0.403223 -0.506789 0.155285 -0.720327 0.204295 0.213201 0.195024 0.225099 0.246812 0.212260 0.210804 0.199906 0.203790 0.243998 0.223234 0.223803 0.216171 0.220715 0.00000 -9.90001 -9.89947 -9.89735 -9.88547 -0.94335 -0.76198 -0.70788 -0.66357 -0.65220 -0.57884 -0.53916 -0.51403 -0.47610 -0.42925 -0.41471 -0.39404 -0.39064 -0.37722 -0.37461 -0.35925 -0.34527 -0.33017 -0.31991 -0.31204 -0.30700 -0.29295 -0.28224 -0.27784 -0.27315 -0.19038 -0.06061 0.08327 0.09026 0.09143 0.09369 0.11917 0.12000 0.12977 0.13840 0.14088 0.14849 0.15377 0.17316 0.17563 0.17943 0.18302 0.19061 0.19927 0.21252 0.22453 0.22798 0.23241 0.24021 0.25286 0.27924 0.28631 0.29487 0.31443 0.31506 0.32843 0.33917 0.36363 0.36630 0.38694 0.40219 0.41036 0.42990 0.44692 0.45517 0.46955 0.48111 0.49169 0.52628 0.52774 0.54718 0.57734 0.60565 0.69300 0.73839 0.77355 0.82680 0.83979 0.88560 0.90030 0.93042 0.94913 0.98888 0.99352 1.01349 1.05385 1.06180 1.07742 1.09141 1.11627 1.14593 1.15202 1.16950 1.21362 1.24011 1.27316 1.31260 1.41830 1.44675 1.65150 22.40607 22.53064 22.57685 22.61586 22.64214 22.66134 22.67176 22.67350 41.53752 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 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 -18.74949 -9.98296 -9.91128 -9.90534 -9.90264 -9.90001 -9.89947 -9.89735 -9.88547 -0.94335 -0.76198 -0.70788 -0.66357 -0.65220 -0.57884 -0.53916 -0.51403 -0.47610 -0.42925 -0.41471 -0.39404 -0.39064 -0.37722 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0.27456 0.47051 -0.37854 0.18329 0.26287 0.04831 -0.04519 -0.49257 -0.26842 0.21664 -0.59679 0.49806 -0.19242 -0.36421 0.81210 0.09092 -0.70904 -0.42832 -0.67782 -0.35460 -0.79797 -0.30292 0.34630 -0.27866 -0.14439 -0.44398 -0.58642 -0.99002 0.40351 0.19036 -0.22944 -0.12295 0.66268 0.05610 0.51732 -1.32343 1.39397 -0.09876 -0.18271 -1.47046 0.53250 -0.86083 0.30142 0.63724 0.11404 -0.08394 -0.05067 -0.02391 -0.05591 0.06248 0.03748 -0.08667 0.02327 0.08036 0.01690 -0.04423 -0.00187 1 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13255 0.85914 0.97894 0.85844 1.26977 1.13802 0.95542 0.38256 0.28899 0.33671 1.17436 0.81414 0.72514 0.55239 0.86091 0.84339 0.89753 0.00421 -0.02050 0.13963 1.17430 0.81422 0.72247 0.63750 0.86736 0.88058 0.90767 0.08746 0.14642 0.19468 1.17427 0.81413 0.72456 0.66099 0.86321 0.91856 0.90051 0.09924 0.19262 0.20570 1.17430 0.81425 0.72267 0.63479 0.86201 0.88442 0.90579 0.07138 0.14880 0.19166 1.17431 0.81422 0.72388 0.63398 0.85952 0.88425 0.90634 0.08756 0.12306 0.18057 1.17427 0.81419 0.72621 0.64408 0.91188 0.86117 0.90653 0.18005 0.08094 0.19474 1.17471 0.81384 0.79492 0.36096 0.90004 0.86472 0.65998 0.06580 0.04308 0.14752 1.17425 0.81436 0.72369 0.69125 0.90478 0.88546 0.91389 0.20427 0.17004 0.22734 0.51500 0.27796 0.51405 0.27378 0.51213 0.29918 0.50633 0.28192 0.51142 0.23621 0.51310 0.27400 0.51420 0.27414 0.51321 0.29181 0.51398 0.28442 0.51018 0.24496 0.50717 0.27927 0.51251 0.26435 0.51032 0.27653 0.51075 0.27220 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 O C C C C C C C C H H H H H H H H H H H H H H -0.200549 0.008778 -0.432660 -0.553785 -0.410066 -0.387692 -0.494058 0.174438 -0.709331 0.207044 0.212171 0.188685 0.211752 0.252372 0.212900 0.211663 0.194984 0.201605 0.244857 0.213552 0.223137 0.213153 0.217049 0.00000 7.79518270e-01 -1.16541851e+00 -3.90529784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9813 -2.9622 -0.9926 3.6994 -59.6230 -61.5960 -54.7354 7.1189 2.1507 -1.9484 -0.9716 -2.9445 3.9161 7.1189 2.1507 -1.9484 -5.9688 -7.5675 -0.8389 7.9153 -14.4364 -3.8080 -5.7167 1.4924 -2.9269 2.6045 -1255.4029 -577.5917 -126.9048 0.3691 0.9217 -1.3145 -9.2340 -1.2539 0.9332 -332.1366 -231.8367 -116.9140 -8.6962 7.0214 -8.8180 0 -387.9537516 3.298E-9 1.033E-5 -0.7223344,-2.189165,2.9114995,5.2927382,1.5989685,-1.4485918 C01 [X(C8H14O1)] 0.7795183 -1.1654185 -0.3905298 @ -0.000015577 -0.000006076 -0.000005033 -0.000001362 0.000013686 -0.000008142 0.000009124 -0.000002228 0.000000654 -0.000019645 0.000005953 -0.000001677 -0.000009697 0.000001063 -0.000013161 0.000000661 0.000019616 0.000002323 0.000016732 -0.000017081 0.000010862 0.000007557 -0.000036044 -0.000001622 -0.000004818 0.000016280 0.000008021 -0.000002840 0.000000727 -0.000000924 0.000009606 -0.000001696 -0.000000358 0.000012164 0.000000013 0.000003538 0.000001723 -0.000005437 0.000001868 -0.000014186 -0.000000013 -0.000000500 0.000006248 -0.000010974 -0.000002760 0.000014492 -0.000013029 -0.000002993 0.000006661 0.000008662 0.000006944 0.000005569 0.000013294 0.000009796 0.000000173 -0.000020161 -0.000008036 0.000002093 -0.000010768 -0.000008233 -0.000010233 0.000010767 0.000008548 -0.000007871 0.000010626 -0.000001208 -0.000006575 0.000022817 0.000002091 112.08500000000001 AuxInfo=1/0/N:9,6,5,3,7,4,2,8,1/CRV:8.3,9.1/rA:23O1CCCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4s7;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000228300 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,6,5,3,7,4,2,8,1/CRV:8.3,9.1/rA:23O1CCCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4s7;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11511.inp" -scrdir="/scratch/" chk=000228300-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 000228300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000384 0.000081 0.015890 0.004078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.876846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 461.5516656353 118 272 118 35 35 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 23 23 23 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 0 112.08500000000001 AuxInfo=1/0/N:9,6,5,3,7,4,2,8,1/CRV:8.3,9.1/rA:23O1CCCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4s7;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596291 0.000000 4.149001 1.550049 0.000000 2.445179 1.559549 2.547385 0.000000 3.576463 2.568331 1.545189 2.992941 0.000000 4.910252 1.550450 2.557443 2.576412 3.940153 0.000000 2.446078 3.027974 2.560834 2.584728 1.554774 4.463848 0.000000 1.260860 2.564308 2.948326 1.528658 2.538957 3.938306 1.527588 0.000000 5.266175 2.606757 3.960348 3.152453 5.171067 1.544277 5.486903 4.585968 0.000000 3.611464 1.112198 2.168108 2.173762 2.799746 2.169486 3.387824 2.833348 2.803229 0.000000 5.112028 2.185111 1.107610 3.509176 2.185781 2.774100 3.520004 3.967996 4.193292 2.500329 0.000000 4.589726 2.181344 1.110932 2.819755 2.183394 2.781709 2.834217 3.329453 4.261869 3.086184 1.779852 0.000000 3.098321 2.177089 2.825514 1.111801 3.424313 2.768393 2.893150 2.152966 3.456915 3.081810 3.826411 2.643116 0.000000 2.550025 2.219551 3.518993 1.102862 3.976082 2.868510 3.506254 2.149155 2.859764 2.509323 4.368986 3.849342 1.791530 0.000000 3.628455 2.840483 2.181271 3.398214 1.108328 4.259859 2.184564 2.847263 5.318056 2.616892 2.506588 3.097157 4.096162 4.193960 0.000000 4.486493 3.527746 2.192907 3.998573 1.106233 4.745425 2.187061 3.489770 6.092956 3.809760 2.526435 2.513398 4.254857 5.027279 1.778759 0.000000 5.248945 2.178596 2.813037 2.807780 4.242423 1.110451 4.614468 4.200360 2.183724 3.085161 3.149304 2.578450 2.538643 3.214565 4.804235 4.922402 0.000000 5.737592 2.169545 2.710218 3.518955 4.164652 1.109315 5.017253 4.724058 2.173889 2.520966 2.461421 3.013655 3.754176 3.886487 4.388212 4.823801 1.775650 0.000000 2.564583 4.011406 3.529114 3.512442 2.217675 5.500869 1.103429 2.157200 6.453705 4.180587 4.374625 3.862546 3.885140 4.293942 2.509271 2.573061 5.707674 6.022791 0.000000 3.094902 3.456822 2.842774 2.893196 2.180488 4.677828 1.110401 2.149588 5.788688 4.089112 3.841657 2.664927 2.760801 3.877154 3.090776 2.481316 4.560251 5.271749 1.791087 0.000000 4.856293 2.930112 4.373321 2.888396 5.434540 2.209041 5.434328 4.328231 1.104834 3.229772 4.840726 4.575187 3.086185 2.317248 5.649920 6.410069 2.538085 3.107595 6.369573 5.671214 0.000000 5.272403 2.851500 4.251477 3.502780 5.294086 2.198787 5.692047 4.740562 1.106376 2.594879 4.381331 4.796996 4.090824 3.096583 5.207670 6.263743 3.110359 2.561611 6.556494 6.184588 1.786012 0.000000 6.347243 3.555670 4.745817 4.167332 6.080378 2.195791 6.475707 5.640113 1.105346 3.796415 4.831535 4.921330 4.304509 3.890660 6.266619 6.928076 2.544141 2.485273 7.476847 6.692944 1.781214 1.786025 0.000000 C8H14O 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 0 112.08500000000001 AuxInfo=1/0/N:9,6,5,3,7,4,2,8,1/CRV:8.3,9.1/rA:23O1CCCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4s7;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4484013 1.1181667 0.8233515 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= 3403 NPrTT= 16884 LenC2= 3308 LenP2D= 11974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.75D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.703294041216 -387.792004084514 -0.088710043299 -387.879551206807 -0.087547122293 -387.256230144399 0.623321062408 -387.883071961654 -0.626841817255 -387.953677962163 -0.070606000509 -387.953731338588 -0.000053376425 -387.953781886992 -0.000050548404 -387.953784964305 -0.000003077313 -387.953697938014 0.000087026291 -387.953697978936 -0.000000040922 -387.953698001866 -0.000000022930 -387.953698062821 -0.000000060955 -387.953698064428 -0.000000001607 -387.953698064459 -0.000000000031 -387.953698064468 -0.000000000009 -387.953698064 16 3.858884767652e+02 -1.825333823299e+03 5.899399828343e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25708313. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25710236. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 9.20D+01 3.04D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 8.62D+00 8.00D-01. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 8.97D-03 9.47D-03. 69 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 2.52D-06 1.38D-04. 29 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 8.97D-11 8.89D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 4.44D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.901 1.284 88.211 1.308 2.003 69.660 135.484 12.913 149.667 5.770 10.637 124.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615.500S Sat Jan 6 21:38:57 2018 -18.74949 -9.98296 -9.91127 -9.90533 -9.90263 -9.90001 -9.89946 -9.89735 -9.88547 -0.94335 -0.76198 -0.70788 -0.66357 -0.65220 -0.57883 -0.53916 -0.51403 -0.47610 -0.42924 -0.41471 -0.39404 -0.39064 -0.37721 -0.37461 -0.35926 -0.34527 -0.33017 -0.31992 -0.31205 -0.30700 -0.29295 -0.28224 -0.27784 -0.27315 -0.19038 -0.06061 0.08327 0.09026 0.09143 0.09369 0.11917 0.12000 0.12977 0.13840 0.14088 0.14849 0.15377 0.17316 0.17563 0.17943 0.18302 0.19061 0.19927 0.21252 0.22453 0.22798 0.23241 0.24020 0.25286 0.27924 0.28631 0.29487 0.31444 0.31507 0.32843 0.33918 0.36364 0.36630 0.38694 0.40219 0.41037 0.42990 0.44693 0.45517 0.46955 0.48111 0.49168 0.52629 0.52775 0.54720 0.57736 0.60565 0.69300 0.73840 0.77357 0.82682 0.83979 0.88558 0.90030 0.93042 0.94914 0.98889 0.99352 1.01351 1.05385 1.06180 1.07742 1.09141 1.11627 1.14593 1.15202 1.16951 1.21362 1.24010 1.27317 1.31260 1.41829 1.44675 1.65150 22.40607 22.53065 22.57685 22.61587 22.64214 22.66134 22.67177 22.67351 41.53752 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 O C C C C C C C C H H H H H H H H H H H H H H -0.200532 0.008887 -0.432650 -0.553761 -0.410024 -0.387650 -0.494048 0.174417 -0.709367 0.206974 0.212164 0.188643 0.211722 0.252376 0.212872 0.211676 0.194962 0.201597 0.244855 0.213524 0.223152 0.213160 0.217052 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.200532 0.215861 -0.031842 -0.089664 0.014523 0.008909 -0.035669 0.174417 -0.056003 0.00000 7.06270797e-01 1.21443900e+00 3.80341947e-01 9.69012887e+01 1.28399261e+00 8.82114714e+01 1.30846994e+00 2.00304119e+00 6.96595062e+01 -19.4718 -11.6156 0.0005 0.0006 0.0007 10.2165 75.8626 89.1228 106.7324 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 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