Gaussian 09 GINC-KIMIK2028 CBGUSER 000234435 EM64L-G09RevD.01 15-Dec-2017 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 174.13449999999995 1 1 AuxInfo=1/0/N:9,6,4,14,3,12,13,5,10,11,8,7,2,1/E:(6,7)(9,10)/CRV:4.3,6.3,7.3,9.3,10.3,12.3,14.1/rA:32O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s6;s2;s2;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2530.inp" -scrdir="/scratch/" chk=000234435.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 000234435 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 16 14 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 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 0 2 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 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 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 R31 R32 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 7 8 10 11 4 5 15 16 6 17 18 7 19 20 9 21 22 8 23 24 25 26 27 12 28 13 29 14 30 14 31 32 1.202 1.4812 1.3766 1.3819 1.5325 1.5394 1.1085 1.1106 1.5364 1.1075 1.1077 1.4924 1.1116 1.1165 1.5255 1.1085 1.1083 1.5645 1.1212 1.1156 1.0962 1.0963 1.0979 1.3993 1.109 1.3928 1.1023 1.3961 1.1004 1.4034 1.0997 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 8 8 10 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 9 9 21 1 1 5 2 2 2 7 7 23 6 6 6 25 25 26 2 2 12 2 2 13 10 10 14 11 11 14 12 12 13 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 5 8 8 7 23 24 23 24 24 25 26 27 26 27 27 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 119.8578 119.6476 120.4842 111.1813 110.047 110.1154 109.9694 109.823 105.555 111.0542 110.5115 110.4611 109.4438 109.3968 105.8339 111.4776 109.4487 109.0152 112.1739 109.5121 104.975 111.4716 110.0667 110.1054 109.6028 109.6084 105.8292 127.7392 118.3077 113.948 112.2421 110.2028 111.0917 107.9004 110.1016 105.0063 112.0322 112.0134 111.0552 107.4681 107.0008 106.9831 120.0733 118.6627 121.2425 120.1481 118.6875 121.1643 120.189 119.0348 120.7754 120.1204 119.4635 120.4159 118.9839 120.6557 120.3604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 8 8 11 11 8 8 10 10 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 19 19 20 20 4 4 4 21 21 21 22 22 22 1 1 1 5 5 5 2 2 28 28 2 2 29 29 10 10 30 30 11 11 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6306 LenP2D= 20651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.06D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00275 0.00286 0.00335 0.00429 0.00600 0.00830 0.01641 0.01988 0.02064 0.02079 0.02103 0.02109 0.02114 0.02139 0.02225 0.02568 0.03491 0.03518 0.03535 0.03915 0.04790 0.04804 0.04831 0.05206 0.05323 0.05535 0.05535 0.06621 0.08191 0.08296 0.08348 0.09622 0.09896 0.12096 0.12187 0.12209 0.12347 0.13371 0.15882 0.15994 0.15997 0.16000 0.16002 0.16012 0.16036 0.16111 0.21522 0.21802 0.21895 0.21908 0.22051 0.22407 0.22626 0.23170 0.23632 0.24256 0.25923 0.28570 0.28843 0.29066 0.29668 0.31061 0.31817 0.31960 0.32160 0.32450 0.32545 0.32762 0.32772 0.32803 0.32845 0.32894 0.32994 0.33482 0.33654 0.33710 0.33777 0.33881 0.34101 0.34154 0.34954 0.35769 0.42204 0.43473 0.45791 0.47316 0.48229 0.49455 0.88933 RFO step: Lambda=-1.02408974D-07. 1 2 0.00077652 0.00000076 0.00000099 0.00000091 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 R31 R32 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 A55 A56 A57 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 2.36559 2.80345 2.60571 2.60725 2.92003 2.91847 2.09282 2.08970 2.92218 2.09778 2.09801 2.86018 2.09907 2.10565 2.91656 2.09488 2.09528 2.96845 2.09017 2.08240 2.09015 2.09004 2.08693 2.65201 2.05957 2.64375 2.06342 2.66820 2.06383 2.67778 2.06401 2.06654 2.06922 2.10032 2.10890 1.95254 1.91468 1.92007 1.90946 1.90791 1.85670 1.96454 1.91808 1.91315 1.90300 1.90412 1.85783 1.99829 1.94093 1.91125 1.90753 1.86589 1.83102 1.96617 1.90659 1.90686 1.91253 1.91188 1.85658 2.18792 2.08723 2.00786 1.94546 1.91295 1.91468 1.88192 1.92830 1.87904 1.94073 1.94083 1.94039 1.88072 1.87922 1.87912 2.09945 2.04258 2.14104 2.10379 2.03964 2.13973 2.08843 2.07487 2.11987 2.08534 2.07820 2.11964 2.08020 2.10256 2.10042 1.10193 -0.98009 -3.03976 -1.93603 2.26513 0.20546 -3.06264 0.09422 -0.02520 3.13165 3.05882 -0.08991 0.02324 -3.12548 3.12358 0.99896 -1.03706 1.00123 -1.12339 3.12377 -1.03548 3.12309 1.08707 3.07557 -1.03490 0.98066 -1.08226 1.09046 3.10601 0.94446 3.11718 -1.15045 3.13657 1.00684 -1.01754 -1.01346 3.14000 1.11562 1.00889 -1.12083 3.13797 -0.32463 2.79608 -2.51495 0.60576 1.79536 -1.36711 1.04576 -1.05011 3.13945 -3.11105 1.07626 -1.01737 -1.08048 3.10684 1.01321 -0.33228 1.76809 -2.46595 2.82890 -1.35392 0.69523 0.01466 -3.13196 3.14010 -0.00652 -0.01068 3.13216 3.13847 -0.00188 -0.00239 3.14011 -3.13883 0.00368 0.00042 3.14110 3.14074 -0.00177 0.00003 -0.00005 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00004 0.00002 0.00003 -0.00001 -0.00006 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00010 0.00001 0.00006 -0.00005 0.00001 0.00004 0.00000 -0.00003 0.00004 0.00002 -0.00012 0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00012 0.00009 -0.00011 0.00006 0.00006 0.00004 0.00004 -0.00009 0.00000 -0.00005 0.00007 -0.00004 0.00009 -0.00003 -0.00003 0.00008 -0.00006 0.00000 -0.00006 0.00004 0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00005 -0.00005 -0.00002 0.00008 -0.00005 -0.00002 -0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00020 -0.00014 -0.00008 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0.00005 0.00000 -0.00001 -0.00002 0.00029 -0.00004 0.00001 -0.00002 -0.00003 -0.00001 -0.00005 0.00016 -0.00009 0.00008 -0.00014 0.00005 -0.00002 0.00003 0.00002 0.00013 -0.00012 -0.00007 -0.00005 0.00004 0.00004 -0.00005 -0.00004 0.00007 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00010 0.00010 -0.00008 -0.00003 -0.00022 0.00013 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00017 -0.00014 -0.00003 0.00005 0.00003 0.00010 -0.00050 0.00005 0.00028 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00007 0.00002 -0.00001 -0.00007 0.00008 0.00000 -0.00003 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00020 0.00078 0.00036 0.00086 0.00144 0.00102 0.00077 0.00009 0.00011 -0.00058 -0.00056 -0.00028 0.00010 0.00038 0.00017 0.00015 0.00016 0.00024 0.00022 0.00023 0.00011 0.00009 0.00010 -0.00047 -0.00035 -0.00019 -0.00049 -0.00037 -0.00021 -0.00046 -0.00034 -0.00018 -0.00020 -0.00019 -0.00020 -0.00017 -0.00016 -0.00017 -0.00017 -0.00016 -0.00017 -0.00099 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0.00005 0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00005 0.00072 0.00176 0.00129 0.00116 0.00219 0.00172 0.00053 0.00006 0.00009 -0.00038 -0.00037 -0.00008 0.00006 0.00034 0.00015 0.00014 0.00013 0.00026 0.00026 0.00024 0.00004 0.00004 0.00003 -0.00047 -0.00024 -0.00014 -0.00049 -0.00026 -0.00017 -0.00044 -0.00021 -0.00012 -0.00017 -0.00015 -0.00018 -0.00016 -0.00014 -0.00016 -0.00013 -0.00011 -0.00014 -0.00128 -0.00150 -0.00150 -0.00172 -0.00151 -0.00173 -0.00013 -0.00015 -0.00014 -0.00014 -0.00017 -0.00015 -0.00012 -0.00015 -0.00013 0.00025 -0.00011 -0.00015 0.00044 0.00008 0.00004 -0.00027 -0.00020 0.00023 0.00030 -0.00002 0.00005 -0.00032 -0.00025 0.00031 0.00003 0.00024 -0.00005 -0.00017 0.00011 -0.00023 0.00005 2.36556 2.80321 2.60567 2.60733 2.91996 2.91855 2.09283 2.08970 2.92218 2.09781 2.09802 2.85996 2.09905 2.10569 2.91653 2.09488 2.09528 2.96886 2.09022 2.08230 2.09019 2.09007 2.08696 2.65200 2.05964 2.64367 2.06344 2.66814 2.06385 2.67784 2.06401 2.06653 2.06943 2.10014 2.10883 1.95243 1.91475 1.92014 1.90938 1.90785 1.85680 1.96454 1.91810 1.91312 1.90299 1.90412 1.85785 1.99844 1.94097 1.91115 1.90758 1.86562 1.83112 1.96615 1.90659 1.90686 1.91252 1.91188 1.85660 2.18830 2.08695 2.00775 1.94539 1.91317 1.91480 1.88101 1.92871 1.87927 1.94074 1.94083 1.94036 1.88073 1.87922 1.87912 2.09948 2.04250 2.14110 2.10382 2.03955 2.13979 2.08847 2.07479 2.11992 2.08535 2.07819 2.11965 2.08016 2.10255 2.10048 1.10265 -0.97833 -3.03848 -1.93488 2.26732 0.20718 -3.06211 0.09428 -0.02512 3.13127 3.05845 -0.08999 0.02330 -3.12514 3.12372 0.99910 -1.03693 1.00149 -1.12313 3.12402 -1.03543 3.12313 1.08709 3.07511 -1.03513 0.98052 -1.08275 1.09020 3.10584 0.94402 3.11697 -1.15057 3.13640 1.00669 -1.01772 -1.01362 3.13986 1.11545 1.00876 -1.12094 3.13783 -0.32591 2.79458 -2.51645 0.60404 1.79385 -1.36884 1.04564 -1.05026 3.13931 -3.11120 1.07609 -1.01752 -1.08060 3.10669 1.01308 -0.33202 1.76798 -2.46609 2.82934 -1.35384 0.69528 0.01439 -3.13216 3.14033 -0.00622 -0.01070 3.13221 3.13815 -0.00213 -0.00208 3.14014 -3.13859 0.00363 0.00025 3.14121 3.14050 -0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.003444 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.029836e-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 R31 R32 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 7 8 10 11 4 5 15 16 6 17 18 7 19 20 9 21 22 8 23 24 25 26 27 12 28 13 29 14 30 14 31 32 1.2518 1.4835 1.3789 1.3797 1.5452 1.5444 1.1075 1.1058 1.5463 1.1101 1.1102 1.5135 1.1108 1.1143 1.5434 1.1086 1.1088 1.5708 1.1061 1.102 1.1061 1.106 1.1044 1.4034 1.0899 1.399 1.0919 1.412 1.0921 1.417 1.0922 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A55 A56 A57 8 8 10 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 9 9 21 1 1 5 2 2 2 7 7 23 6 6 6 25 25 26 2 2 12 2 2 13 10 10 14 11 11 14 12 12 13 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 5 8 8 7 23 24 23 24 24 25 26 27 26 27 27 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 118.5577 120.3394 120.8312 111.872 109.7028 110.012 109.4038 109.3152 106.3808 112.5598 109.8982 109.6156 109.0336 109.0979 106.4456 114.4935 111.2069 109.5066 109.2934 106.9078 104.9096 112.653 109.2397 109.2548 109.5799 109.5426 106.3741 125.3584 119.5893 115.0417 111.4665 109.6041 109.703 107.826 110.4832 107.6612 111.1954 111.2011 111.1761 107.7573 107.6713 107.6658 120.2897 117.0314 122.6728 120.5383 116.863 122.5973 119.6583 118.8815 121.4595 119.481 119.0723 121.4466 119.1869 120.4676 120.3455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 10 10 11 11 11 8 8 11 11 8 8 10 10 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 19 19 20 20 4 4 4 21 21 21 22 22 22 1 1 1 5 5 5 2 2 28 28 2 2 29 29 10 10 30 30 11 11 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 23 24 7 23 24 12 28 12 28 13 29 13 29 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 9 21 22 9 21 22 9 21 22 1 8 1 8 1 8 25 26 27 25 26 27 25 26 27 2 23 24 2 23 24 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 63.1357 -56.1552 -174.1656 -110.9266 129.7825 11.7721 -175.4761 5.3985 -1.4441 179.4305 175.2575 -5.1512 1.3316 -179.0771 178.9677 57.2363 -59.4194 57.366 -64.3654 178.979 -59.3285 178.9401 62.2845 176.2172 -59.2951 56.1878 -62.0091 62.4786 177.9615 54.1135 178.6011 -65.916 179.712 57.6877 -58.3008 -58.0672 179.9086 63.9201 57.8052 -64.219 179.7925 -18.5999 160.2037 -144.096 34.7076 102.8667 -78.3297 59.9178 -60.1669 179.877 -178.2503 61.665 -58.2911 -61.9067 178.0086 58.0525 -19.038 101.3041 -141.2883 162.0841 -77.5739 39.8338 0.84 -179.4479 179.9145 -0.3734 -0.6119 179.4594 179.8209 -0.1078 -0.1371 179.9153 -179.8415 0.2108 0.0239 179.9717 179.9509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,6,4,14,3,12,13,5,10,11,8,7,2,1/E:(6,7)(9,10)/CRV:4.3,6.3,7.3,9.3,10.3,12.3,14.1/rA:32O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s6;s2;s2;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749325 0.000000 2.857731 5.034341 0.000000 4.357977 6.338450 1.532550 0.000000 2.422450 3.834138 1.539381 2.534412 0.000000 5.262594 7.563103 2.530007 1.536380 3.899427 0.000000 1.202050 2.528949 2.505856 3.859860 1.492413 5.035077 0.000000 2.382438 1.481156 3.899202 5.082982 2.563255 6.391686 1.564461 0.000000 6.697874 8.854871 3.888353 2.530466 5.064852 1.525460 6.351657 7.607935 0.000000 2.695859 1.376628 5.382415 6.832063 4.485910 7.867435 3.012637 2.473693 9.270663 0.000000 3.919744 1.381887 6.069125 7.255626 4.749491 8.561971 3.626454 2.475557 9.773071 2.394751 0.000000 3.863417 2.404922 6.663795 8.128135 5.805312 9.118178 4.325856 3.761967 10.541680 1.399280 2.778929 0.000000 4.801785 2.404755 7.229819 8.485535 6.008451 9.724064 4.773037 3.758606 10.985041 2.779843 1.392810 2.411965 0.000000 4.787219 2.791193 7.497618 8.883641 6.467759 9.983858 5.067202 4.272252 11.345766 2.423164 2.423103 1.396088 1.403448 0.000000 2.952592 5.199706 1.108524 2.177671 2.182678 2.758996 2.777286 4.098927 4.180888 5.340399 6.387510 6.637707 7.507838 7.625155 0.000000 2.662035 5.141915 1.110577 2.180087 2.182334 2.767568 2.716928 4.255437 4.186683 5.347187 6.139114 6.502435 7.169378 7.336960 1.767055 0.000000 4.873705 6.541510 2.182828 1.107507 2.773564 2.172526 4.180402 5.160420 2.755611 7.125618 7.449907 8.480651 8.751969 9.221405 2.551373 3.103013 0.000000 4.704849 6.501874 2.182327 1.107691 2.779165 2.172057 4.144905 5.292518 2.754780 7.134668 7.245764 8.378968 8.470413 8.989803 3.100255 2.546656 1.767202 0.000000 3.241537 4.144809 2.178255 2.769480 1.111578 4.192558 2.171433 2.693851 5.188076 4.900921 5.031581 6.271126 6.369401 6.910562 2.535548 3.099373 2.545221 3.114735 0.000000 3.033307 4.122759 2.176277 2.733273 1.116479 4.170136 2.141704 2.967903 5.151157 4.965731 4.756723 6.186934 6.015212 6.646866 3.098893 2.557075 3.052653 2.510068 1.767342 0.000000 5.163633 7.640917 2.764685 2.181240 4.198888 1.108462 5.148101 6.620139 2.165712 7.848766 8.618193 9.006709 9.685982 9.870244 3.082969 2.537714 3.093910 2.538500 4.739852 4.385692 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2.777187 0.000000 2.929503 5.095837 0.000000 4.440342 6.405931 1.545215 0.000000 2.459816 3.869870 1.544390 2.559468 0.000000 5.383101 7.665348 2.571437 1.546349 3.943450 0.000000 1.251815 2.524677 2.571799 3.929870 1.513540 5.141982 0.000000 2.444687 1.483522 3.963549 5.147206 2.602121 6.487567 1.570836 0.000000 6.833771 8.968132 3.949979 2.571304 5.130726 1.543376 6.470780 7.712681 0.000000 2.820324 1.378881 5.494626 6.944166 4.547766 8.030137 3.064119 2.461285 9.439946 0.000000 3.782698 1.379697 6.019530 7.224847 4.708913 8.546243 3.519950 2.484386 9.777209 2.398941 0.000000 3.883845 2.413053 6.727357 8.203911 5.838121 9.236003 4.331711 3.759202 10.674152 1.403384 2.794114 0.000000 4.639354 2.412955 7.166006 8.442844 5.963117 9.691584 4.667842 3.772441 10.974357 2.797465 1.399015 2.439864 0.000000 4.685997 2.797819 7.483639 8.890155 6.454591 10.012715 5.006811 4.278435 11.395685 2.433949 2.432371 1.411953 1.417018 0.000000 3.031548 5.257045 1.107474 2.183594 2.179012 2.798186 2.844007 4.164780 4.240535 5.424817 6.357933 6.672634 7.460255 7.604004 0.000000 2.726933 5.213091 1.105820 2.186331 2.176638 2.817772 2.782211 4.322423 4.252355 5.515024 6.048244 6.605474 7.060607 7.314142 1.772033 0.000000 4.945091 6.582534 2.188068 1.110099 2.786816 2.177879 4.228450 5.199678 2.795142 7.178953 7.436816 8.512304 8.730616 9.220839 2.551173 3.103990 0.000000 4.766559 6.561704 2.184515 1.110219 2.799836 2.178804 4.197448 5.343847 2.794129 7.256425 7.190429 8.467374 8.405807 8.993419 3.100198 2.536888 1.778407 0.000000 3.265142 4.124991 2.204558 2.823457 1.110781 4.260130 2.153044 2.674085 5.280654 4.865392 5.002078 6.231358 6.337068 6.872627 2.553239 3.109237 2.592829 3.162720 0.000000 3.037678 4.132401 2.185399 2.773775 1.114263 4.226974 2.124465 2.968283 5.233072 5.028917 4.665852 6.225411 5.927214 6.618233 3.099284 2.550725 3.082217 2.551579 1.764178 0.000000 5.277263 7.751645 2.794165 2.179415 4.235595 1.108561 5.254899 6.720266 2.181205 8.048971 8.577139 9.152844 9.624401 9.894662 3.110692 2.585292 3.092413 2.532996 4.795769 4.435537 0.000000 5.441677 7.771123 2.799330 2.179766 4.228262 1.108772 5.281685 6.607889 2.180880 7.981880 8.785846 9.197077 9.910628 10.103795 2.568716 3.145748 2.530270 3.093430 4.441908 4.760532 1.775187 0.000000 3.021853 2.127280 4.220905 5.349182 2.978361 6.645185 2.180523 1.106070 7.847601 2.732397 3.256027 4.085639 4.457058 4.796042 4.181459 4.768903 5.217055 5.715861 2.698718 3.583810 7.011684 6.613612 0.000000 3.260776 2.125434 4.264473 5.202431 2.741695 6.661531 2.212082 1.101961 7.737605 3.371093 2.566699 4.537534 3.963839 4.779886 4.669218 4.686962 5.173439 5.212010 2.664231 2.742393 6.949730 6.921669 1.782491 0.000000 7.206869 9.134599 4.279294 2.840844 5.288652 2.199943 6.695023 7.788513 1.106057 9.651028 9.974990 10.949103 11.236314 11.692858 4.473812 4.820569 2.611058 3.159208 5.203756 5.444102 3.108968 2.548680 7.798504 7.760359 0.000000 7.084408 9.120408 4.277663 2.842857 5.297153 2.199973 6.676035 7.887364 1.106001 9.708971 9.793182 10.913634 10.985570 11.513612 4.808779 4.473944 3.164808 2.612202 5.513700 5.163489 2.547622 3.108759 8.143580 7.788648 1.786835 0.000000 7.566738 9.849212 4.763965 3.532266 6.068571 2.198413 7.329531 8.637907 1.104355 10.226328 10.696262 11.427124 11.852378 12.198837 4.920259 4.938432 3.808560 3.809230 6.265340 6.226075 2.524763 2.522783 8.756212 8.733623 1.784528 1.784420 0.000000 2.592737 2.110718 5.068732 6.542155 4.316071 7.521637 2.911296 2.606822 8.960447 1.089875 3.362946 2.192875 3.885978 3.440460 4.798039 5.163943 6.738203 7.010030 4.573440 5.012800 7.588163 7.341127 2.559294 3.671443 9.140136 9.342756 9.694102 0.000000 4.226189 2.111231 6.020903 7.050348 4.604319 8.456737 3.703796 2.642175 9.569057 3.363386 1.091912 3.884625 2.189852 3.441594 6.503212 6.118407 7.207649 6.882770 4.820992 4.345260 8.538979 8.803432 3.472081 2.250009 9.726636 9.489416 10.541995 4.218883 0.000000 4.404950 3.392192 7.253491 8.772556 6.530546 9.683249 5.024792 4.614812 11.166703 2.154717 3.885779 1.092131 3.442085 2.189960 7.065335 7.089073 9.103660 9.126768 6.935529 7.024211 9.563881 9.544984 4.804249 5.488860 11.462911 11.480353 11.850290 2.519549 4.975638 0.000000 5.562951 3.393096 7.972090 9.171632 6.731770 10.452082 5.539208 4.635630 11.678316 3.889259 2.152950 3.441327 1.092227 2.194491 8.358965 7.837146 9.468693 9.026842 7.106880 6.548684 10.361612 10.749582 5.363933 4.627697 11.952354 11.605054 12.578043 4.977153 2.518230 4.366017 0.000000 5.639919 3.891373 8.487376 9.908629 7.507908 10.990058 6.053760 5.371794 12.389291 3.428542 3.426010 2.180672 2.183937 1.093565 8.596928 8.251316 10.276403 9.998100 7.956777 7.650140 10.816768 11.076529 5.871396 5.853592 12.722040 12.497119 13.167413 4.356901 4.356888 2.536451 2.539349 0.000000 2.6420116 0.1987154 0.1926381 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= 168 168 168 168 168 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6280 LenP2D= 20574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.25D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 167 167 168 168 168 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.694437413725 -596.714288936146 -0.019851522420 -596.904084771571 -0.189795835425 -595.189872171821 1.714212599749 -596.920872498236 -1.731000326414 -596.973535816288 -0.052663318052 -597.001418345995 -0.027882529707 -597.004189763334 -0.002771417339 -597.004521188105 -0.000331424771 -597.004547253267 -0.000026065161 -597.004551666287 -0.000004413021 -597.004552855031 -0.000001188744 -597.004552798208 0.000000056823 -597.004553238273 -0.000000440065 -597.004553316820 -0.000000078547 -597.004553351909 -0.000000035089 -597.004553353588 -0.000000001679 -597.004553353694 -0.000000000106 -597.004553353700 -0.000000000006 -597.004553353710 -0.000000000010 -597.004553354 20 5.942993237927e+02 -3.040319891494e+03 1.015237323596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.59260479e+00 3.52013546e-01 -1.20379197e+00 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 8 7 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 1 1 0.006444843 -0.022683511 0.074466924 -0.000111737 0.003032963 -0.007421418 0.000195606 0.001674596 0.003171660 -0.000622591 -0.002229050 0.002434668 -0.014714706 -0.000254900 0.002225193 -0.000436655 -0.000879689 0.001379012 0.001381162 0.024264654 -0.070677918 -0.002753909 -0.001157820 -0.017817845 -0.008099373 -0.001285581 0.002718127 -0.009508205 -0.013397896 0.005238891 -0.002168336 0.005562496 -0.004251507 -0.000185853 -0.012869424 0.010154364 0.007090662 0.013732342 -0.005709853 0.013217871 0.001699220 0.006036031 -0.000056048 0.000563686 -0.001292854 -0.000279454 0.000329536 -0.002959636 -0.000154789 -0.001537613 -0.001227884 0.000542218 0.001491639 0.001191029 0.004876733 0.000103648 0.000590715 0.002970475 -0.002293944 0.000664542 0.001086052 0.000887746 -0.000316579 0.000960576 -0.000322701 -0.001025564 0.001429395 0.004520326 0.007211912 0.004564395 -0.004105691 0.007215107 0.000033942 -0.002147341 -0.006152119 0.000821404 0.006395008 0.000343317 -0.003824012 -0.001614679 0.002579424 0.008364496 0.009858014 -0.007202501 -0.001079275 -0.006885794 0.004226749 -0.002602160 0.003004401 -0.003933656 -0.004116293 -0.003059509 -0.000041766 -0.003266433 -0.000395133 -0.001816568 0.074466924 0.012161127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.013258707731 -597.013288570969 -0.000029863237 -597.013288291705 0.000000279264 -597.013288707206 -0.000000415501 -597.013288731573 -0.000000024366 -597.013288734155 -0.000000002582 -597.013288734443 -0.000000000288 -597.013288734460 -0.000000000016 -597.013288734471 -0.000000000011 -597.013288734 9 5.939564081290e+02 -3.028889939545e+03 1.009755151153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V V V V V V -18.917856 -14.275155 -10.150023 -10.141402 -10.138543 -10.122765 -10.103177 -10.098488 -10.096517 -10.040574 -9.999654 -9.980227 -9.966598 -9.947592 -1.124211 -1.103072 -0.938543 -0.896680 -0.866238 -0.835396 -0.787584 -0.778360 -0.755038 -0.725055 -0.677742 -0.647606 -0.636718 -0.625327 -0.617363 -0.603258 -0.593330 -0.585588 -0.578599 -0.563395 -0.537727 -0.532327 -0.513665 -0.508004 -0.503922 -0.490721 -0.467834 -0.459226 -0.448152 -0.445662 -0.429876 -0.427847 -0.407675 -0.387615 -0.372990 -0.367053 -0.356738 -0.355472 -0.265262 -0.230645 -0.218117 -0.109446 -0.102684 -0.071521 -0.060691 -0.040792 -0.034720 -0.025641 -0.019152 -0.013743 -0.004020 -0.000841 0.011128 0.021636 0.028726 0.035013 0.044362 0.053341 0.057465 0.066279 0.075340 0.078935 0.082006 0.088953 0.098221 0.103283 0.106404 0.112405 0.119074 0.124018 0.130592 0.140805 0.150108 0.152626 0.156229 0.161025 0.166146 0.169473 0.183622 0.190467 0.195290 0.198570 0.203464 0.212491 0.216279 0.222306 0.233387 0.242759 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13258 0.85908 0.98298 0.87267 1.31165 0.96147 1.08402 0.40929 0.33139 0.21213 1.15928 0.83098 0.84672 0.66561 1.00752 1.01812 1.04170 0.14842 0.07872 0.25767 1.17428 0.81424 0.72443 0.62836 0.84615 0.91994 0.89465 0.04417 0.18904 0.13112 1.17431 0.81425 0.72436 0.61996 0.85078 0.90744 0.89423 0.03639 0.16794 0.14931 1.17426 0.81412 0.72588 0.66865 0.84961 0.91583 0.91788 0.05447 0.22510 0.17819 1.17430 0.81429 0.72413 0.61308 0.85250 0.91019 0.88966 0.04629 0.17859 0.15371 1.17472 0.81380 0.79835 0.35967 0.92439 0.65827 0.84361 0.03704 0.14735 0.00409 1.17430 0.81408 0.73545 0.71847 0.75019 0.98829 0.91634 0.04007 0.24817 0.12375 1.17425 0.81437 0.72440 0.68872 0.87474 0.91535 0.91403 0.15007 0.21416 0.21482 1.17445 0.81414 0.77937 0.45768 0.92172 0.87088 0.77508 0.05028 0.11640 0.10633 1.17443 0.81417 0.77545 0.45701 0.88780 0.83588 0.85288 0.07538 0.08762 0.16268 1.17439 0.81412 0.76096 0.55539 0.86841 0.92166 0.82614 0.00232 0.08581 0.17772 1.17439 0.81414 0.76133 0.54314 0.88127 0.92936 0.80505 0.04741 0.11966 0.09545 1.17449 0.81410 0.77195 0.53065 0.91608 0.87196 0.78906 0.14935 -0.01930 0.13644 0.51129 0.27308 0.51044 0.25362 0.51287 0.29536 0.51249 0.29554 0.50633 0.23746 0.49920 0.23496 0.51334 0.28386 0.51336 0.28583 0.50127 0.19795 0.50635 0.22397 0.51034 0.27788 0.51031 0.27728 0.51007 0.25852 0.50709 0.18584 0.50830 0.20799 0.50524 0.21090 0.50522 0.21263 0.50683 0.20101 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 30 31 32 O N 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 H H -0.157251 -0.054732 -0.366383 -0.338985 -0.523991 -0.356731 0.238692 -0.509103 -0.684903 -0.066336 -0.123321 -0.186927 -0.171220 -0.134780 0.215630 0.235943 0.191769 0.191976 0.256216 0.265833 0.202794 0.200807 0.300780 0.269679 0.211778 0.212406 0.231414 0.307070 0.283704 0.283857 0.282149 0.292165 1.00000 3.65513602e+00 2.45427761e-01 -1.29661580e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2904 0.6238 -3.2957 9.8774 -21.6200 -71.3595 -78.6665 3.3723 4.3755 -3.4841 35.5953 -14.1442 -21.4511 3.3723 4.3755 -3.4841 226.6905 6.6464 -3.7753 50.8460 21.4148 45.4025 30.6759 1.4901 -1.8520 -16.1871 -5485.0069 -292.7780 -351.0293 93.3069 180.7395 -42.2740 31.2726 17.7452 50.3759 -1074.4666 -1149.4344 -103.4506 -33.0293 3.7646 -22.7225 0 -597.0132887 5.276E-9 3.406E-5 26.4642354,-10.5158407,-15.9483947,2.5072192,3.2530694,-2.5903767 C01 [X(C12H18N1O1)] 4.1135749 0.2934991 -1.2728926 @ 0.000054755 0.000006843 0.000023518 -0.000089060 -0.000076096 0.000003554 -0.000047895 -0.000007755 0.000024839 0.000020736 0.000004093 -0.000006140 0.000020691 -0.000040205 -0.000047894 -0.000005866 -0.000001865 0.000008402 -0.000142468 -0.000000095 0.000023881 0.000140928 0.000077238 -0.000099434 0.000009357 0.000001627 0.000003960 0.000066813 0.000018335 -0.000013777 0.000073403 0.000029976 0.000015182 0.000008788 0.000057121 -0.000004158 -0.000050764 -0.000001163 -0.000023114 -0.000004157 -0.000039852 0.000005454 0.000007734 0.000000131 -0.000009306 0.000008874 0.000009660 -0.000003085 -0.000001132 -0.000006288 -0.000003450 0.000003004 0.000003154 0.000000001 0.000010133 -0.000001118 0.000002751 0.000012362 0.000013665 0.000024597 0.000000849 0.000006910 0.000001221 -0.000001498 0.000000562 0.000000471 -0.000050005 -0.000031033 0.000047743 0.000005410 -0.000005744 0.000025840 -0.000000549 -0.000002973 -0.000007045 0.000002146 0.000006304 -0.000000486 0.000000741 -0.000002206 0.000007269 -0.000028121 -0.000015303 0.000004993 -0.000019380 0.000005362 -0.000005359 -0.000006434 -0.000008113 0.000005726 -0.000000709 0.000001067 -0.000006562 0.000001314 -0.000002238 0.000000409 174.13449999999995 AuxInfo=1/0/N:9,6,4,14,3,12,13,5,10,11,8,7,2,1/E:(6,7)(9,10)/CRV:4.3,6.3,7.3,9.3,10.3,12.3,14.1/rA:32O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s6;s2;s2;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000234435 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 1 1 AuxInfo=1/0/N:9,6,4,14,3,12,13,5,10,11,8,7,2,1/E:(6,7)(9,10)/CRV:4.3,6.3,7.3,9.3,10.3,12.3,14.1/rA:32O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s6;s2;s2;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3186.inp" -scrdir="/scratch/" chk=000234435-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234435 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 16 14 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 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 0 2 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 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 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| 0.000191 0.000053 0.085029 0.030437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.255632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.1650975377 176 408 176 52 52 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 32 32 32 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 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,6,4,14,3,12,13,5,10,11,8,7,2,1/E:(6,7)(9,10)/CRV:4.3,6.3,7.3,9.3,10.3,12.3,14.1/rA:32O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s6;s2;s2;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777186 0.000000 2.929503 5.095837 0.000000 4.440343 6.405931 1.545215 0.000000 2.459816 3.869870 1.544390 2.559468 0.000000 5.383101 7.665347 2.571437 1.546349 3.943450 0.000000 1.251815 2.524676 2.571799 3.929870 1.513540 5.141982 0.000000 2.444687 1.483521 3.963549 5.147207 2.602121 6.487567 1.570836 0.000000 6.833771 8.968131 3.949979 2.571303 5.130725 1.543376 6.470779 7.712681 0.000000 2.820324 1.378882 5.494626 6.944166 4.547766 8.030137 3.064120 2.461285 9.439946 0.000000 3.782698 1.379698 6.019530 7.224847 4.708914 8.546244 3.519951 2.484386 9.777209 2.398942 0.000000 3.883845 2.413053 6.727357 8.203911 5.838122 9.236003 4.331712 3.759201 10.674152 1.403384 2.794114 0.000000 4.639353 2.412955 7.166006 8.442844 5.963117 9.691584 4.667842 3.772441 10.974357 2.797465 1.399014 2.439864 0.000000 4.685996 2.797819 7.483639 8.890155 6.454591 10.012715 5.006811 4.278434 11.395685 2.433949 2.432370 1.411952 1.417018 0.000000 3.031549 5.257045 1.107474 2.183593 2.179012 2.798185 2.844007 4.164780 4.240534 5.424817 6.357934 6.672635 7.460256 7.604004 0.000000 2.726934 5.213091 1.105820 2.186330 2.176638 2.817772 2.782212 4.322423 4.252355 5.515025 6.048245 6.605475 7.060607 7.314142 1.772032 0.000000 4.945092 6.582533 2.188068 1.110099 2.786816 2.177880 4.228449 5.199678 2.795142 7.178953 7.436817 8.512304 8.730616 9.220838 2.551172 3.103990 0.000000 4.766560 6.561703 2.184515 1.110219 2.799836 2.178805 4.197448 5.343847 2.794129 7.256425 7.190429 8.467375 8.405806 8.993419 3.100197 2.536889 1.778407 0.000000 3.265142 4.124991 2.204558 2.823457 1.110781 4.260130 2.153044 2.674086 5.280653 4.865392 5.002079 6.231358 6.337069 6.872627 2.553238 3.109237 2.592828 3.162719 0.000000 3.037679 4.132400 2.185398 2.773775 1.114263 4.226974 2.124465 2.968284 5.233072 5.028918 4.665853 6.225412 5.927215 6.618233 3.099284 2.550725 3.082217 2.551578 1.764178 0.000000 5.277263 7.751645 2.794165 2.179415 4.235596 1.108561 5.254900 6.720267 2.181205 8.048972 8.577140 9.152844 9.624402 9.894663 3.110692 2.585292 3.092413 2.532997 4.795769 4.435537 0.000000 5.441677 7.771122 2.799329 2.179766 4.228261 1.108771 5.281685 6.607888 2.180880 7.981880 8.785846 9.197077 9.910627 10.103794 2.568716 3.145747 2.530270 3.093430 4.441907 4.760532 1.775187 0.000000 3.021853 2.127280 4.220904 5.349182 2.978361 6.645185 2.180522 1.106069 7.847600 2.732398 3.256026 4.085639 4.457058 4.796041 4.181459 4.768903 5.217055 5.715861 2.698718 3.583809 7.011684 6.613611 0.000000 3.260776 2.125434 4.264473 5.202431 2.741695 6.661532 2.212082 1.101961 7.737605 3.371093 2.566699 4.537534 3.963839 4.779886 4.669219 4.686963 5.173439 5.212010 2.664231 2.742393 6.949731 6.921669 1.782491 0.000000 7.206869 9.134599 4.279294 2.840843 5.288651 2.199943 6.695023 7.788513 1.106057 9.651028 9.974990 10.949103 11.236314 11.692858 4.473811 4.820568 2.611058 3.159208 5.203755 5.444101 3.108967 2.548680 7.798504 7.760359 0.000000 7.084408 9.120407 4.277662 2.842857 5.297153 2.199973 6.676035 7.887365 1.106002 9.708972 9.793183 10.913634 10.985570 11.513611 4.808778 4.473944 3.164809 2.612202 5.513700 5.163488 2.547622 3.108759 8.143580 7.788648 1.786835 0.000000 7.566739 9.849212 4.763965 3.532266 6.068571 2.198413 7.329531 8.637908 1.104356 10.226329 10.696262 11.427125 11.852379 12.198837 4.920260 4.938432 3.808561 3.809231 6.265340 6.226075 2.524763 2.522784 8.756212 8.733623 1.784528 1.784420 0.000000 2.592737 2.110719 5.068732 6.542155 4.316071 7.521637 2.911296 2.606821 8.960447 1.089876 3.362947 2.192876 3.885979 3.440460 4.798039 5.163943 6.738202 7.010029 4.573440 5.012800 7.588163 7.341126 2.559293 3.671443 9.140136 9.342756 9.694102 0.000000 4.226189 2.111230 6.020903 7.050348 4.604319 8.456737 3.703796 2.642175 9.569057 3.363386 1.091912 3.884625 2.189851 3.441593 6.503212 6.118407 7.207649 6.882770 4.820992 4.345260 8.538980 8.803432 3.472080 2.250009 9.726636 9.489416 10.541995 4.218883 0.000000 4.404950 3.392192 7.253492 8.772556 6.530546 9.683249 5.024792 4.614812 11.166702 2.154717 3.885779 1.092131 3.442085 2.189960 7.065336 7.089073 9.103660 9.126768 6.935529 7.024211 9.563882 9.544983 4.804249 5.488861 11.462911 11.480354 11.850290 2.519550 4.975637 0.000000 5.562950 3.393096 7.972090 9.171632 6.731770 10.452082 5.539208 4.635629 11.678315 3.889258 2.152950 3.441326 1.092226 2.194490 8.358965 7.837147 9.468693 9.026842 7.106880 6.548685 10.361612 10.749581 5.363933 4.627697 11.952354 11.605054 12.578043 4.977153 2.518230 4.366016 0.000000 5.639918 3.891373 8.487376 9.908629 7.507908 10.990058 6.053760 5.371793 12.389291 3.428542 3.426010 2.180671 2.183937 1.093565 8.596928 8.251317 10.276403 9.998100 7.956777 7.650141 10.816769 11.076528 5.871395 5.853591 12.722040 12.497119 13.167413 4.356902 4.356887 2.536450 2.539349 0.000000 C12H18NO(1+) 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 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,6,4,14,3,12,13,5,10,11,8,7,2,1/E:(6,7)(9,10)/CRV:4.3,6.3,7.3,9.3,10.3,12.3,14.1/rA:32O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s6;s2;s2;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6420117 0.1987154 0.1926381 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= 7260 NPrTT= 36394 LenC2= 6280 LenP2D= 20574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.25D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.706129191899 -596.717888509465 -0.011759317566 -596.914283264065 -0.196394754600 -594.660468631379 2.253814632686 -596.869485129936 -2.209016498557 -596.976838664939 -0.107353535003 -596.941004002553 0.035834662386 -597.011267499953 -0.070263497400 -597.013366767555 -0.002099267602 -597.013435381461 -0.000068613906 -597.013454602414 -0.000019220954 -597.013265325484 0.000189276930 -597.013264093323 0.000001232161 -597.013265702603 -0.000001609280 -597.013265694835 0.000000007768 -597.013265726052 -0.000000031217 -597.013265729086 -0.000000003035 -597.013265729236 -0.000000000149 -597.013265729232 0.000000000004 -597.013265729 19 5.939564235640e+02 -3.028889999485e+03 1.009755212654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095625. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.51D-15 1.01D-09 XBig12= 3.54D+02 9.97D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 7.35D+01 1.80D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 2.11D-01 5.99D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 6.03D-05 6.54D-04. 48 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 6.05D-09 1.05D-05. 3 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 2.48D-13 5.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 435 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.072 7.809 124.432 -15.644 4.263 95.099 295.710 17.650 255.134 -41.204 9.537 172.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1357.900S 2017-12-15T10:24:58.000+01:00 -18.91785 -14.27516 -10.15002 -10.14140 -10.13855 -10.12276 -10.10318 -10.09848 -10.09653 -10.04057 -9.99965 -9.98022 -9.96659 -9.94759 -1.12421 -1.10308 -0.93855 -0.89668 -0.86624 -0.83539 -0.78758 -0.77836 -0.75504 -0.72505 -0.67775 -0.64761 -0.63672 -0.62533 -0.61736 -0.60326 -0.59333 -0.58558 -0.57860 -0.56339 -0.53772 -0.53232 -0.51366 -0.50801 -0.50392 -0.49072 -0.46783 -0.45922 -0.44815 -0.44566 -0.42987 -0.42785 -0.40767 -0.38761 -0.37299 -0.36705 -0.35674 -0.35547 -0.26526 -0.23065 -0.21812 -0.10945 -0.10269 -0.07153 -0.06070 -0.04078 -0.03470 -0.02564 -0.01915 -0.01373 -0.00402 -0.00085 0.01113 0.02164 0.02872 0.03500 0.04437 0.05334 0.05745 0.06627 0.07533 0.07892 0.08200 0.08894 0.09821 0.10328 0.10641 0.11241 0.11907 0.12402 0.13055 0.14081 0.15011 0.15264 0.15624 0.16101 0.16614 0.16948 0.18366 0.19044 0.19526 0.19858 0.20348 0.21250 0.21628 0.22231 0.23338 0.24276 0.24907 0.25561 0.25831 0.27143 0.28375 0.29120 0.30472 0.32618 0.33399 0.33993 0.34523 0.36455 0.37440 0.38505 0.39530 0.41417 0.42300 0.43542 0.43835 0.45713 0.46893 0.47366 0.54427 0.58459 0.60684 0.64808 0.66451 0.69989 0.72453 0.73699 0.74853 0.76197 0.77555 0.77743 0.82115 0.82757 0.84372 0.86399 0.89716 0.89976 0.90783 0.92060 0.95441 0.96002 0.99165 1.00144 1.01138 1.01737 1.05275 1.05851 1.08281 1.10097 1.13340 1.13970 1.16272 1.21272 1.26205 1.31890 1.38930 1.50893 22.13815 22.27626 22.28896 22.36830 22.41647 22.43243 22.45173 22.49405 22.53363 22.54426 22.57290 22.58992 31.25640 41.37607 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 30 31 32 O N 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 H H -0.157263 -0.054916 -0.366319 -0.338971 -0.523992 -0.356684 0.238666 -0.509054 -0.684889 -0.066254 -0.123157 -0.187005 -0.171230 -0.134760 0.215609 0.235931 0.191764 0.191959 0.256212 0.265838 0.202782 0.200783 0.300761 0.269688 0.211770 0.212397 0.231407 0.307083 0.283679 0.283865 0.282140 0.292158 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.157263 -0.054916 0.085222 0.044752 -0.001943 0.046881 0.238666 0.061394 -0.029315 0.240830 0.160522 0.096861 0.110911 0.157398 1.00000 4.12213274e+00 -1.08932363e+00 6.70969223e-01 2.07071703e+02 7.80932971e+00 1.24431883e+02 -1.56441012e+01 4.26255700e+00 9.50988995e+01 -38.4821 -9.1260 -0.0003 0.0001 0.0010 3.4289 16.6720 17.6971 44.7394 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 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|A|A|A|A|A|A|A|A|A -26.5634 16.0657 44.7367 66.0284 75.1415 101.6132 107.6915 120.1039 204.2031 216.8754 229.0040 266.8798 357.2968 381.2889 399.8745 419.8592 449.3304 463.9461 562.6358 640.7247 669.3604 697.1983 715.3132 735.4008 765.7277 796.9666 817.2022 842.1402 848.1357 894.5767 903.9894 937.2304 961.1711 979.4067 998.2632 1015.2671 1022.1345 1043.5965 1048.9793 1065.5850 1079.6181 1081.6282 1111.7157 1121.4799 1172.8252 1182.2402 1191.6425 1212.0245 1224.5026 1239.8562 1254.4448 1281.5305 1285.3655 1290.5473 1308.1458 1345.8709 1352.6409 1356.3535 1375.0123 1394.6391 1415.2983 1446.0920 1463.0975 1468.1712 1477.4088 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