Gaussian 09 GINC-KIMIK2021 CBGUSER 000078604 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:12,4,5,6,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14389.inp" -scrdir="/scratch/" chk=000078604.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 10 28 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 9 22 10 23 11 12 11 24 25 26 27 1.3611 0.9727 1.5377 1.544 1.5442 1.5456 1.3725 1.3722 1.0966 1.0965 1.0955 1.0953 1.0965 1.0966 1.0972 1.0965 1.0964 1.3948 1.0851 1.3949 1.0827 1.3949 1.4914 1.3948 1.0875 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 9 3 3 10 7 7 11 1 1 8 9 9 10 9 9 9 25 25 26 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 28 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 10 23 23 11 12 12 8 11 11 10 24 24 25 26 27 26 27 27 108.9245 109.6584 109.6718 113.8558 109.1982 107.1723 107.1593 118.3272 118.3254 123.3475 111.0898 111.079 112.4651 107.6538 107.4779 106.8303 112.4679 111.0738 111.085 106.8305 107.4826 107.6566 110.7318 112.0072 112.0088 106.505 106.5138 108.7761 118.3254 122.2867 119.3878 118.3311 124.4384 117.2305 119.994 120.0064 119.9996 120.0051 120.0038 119.9912 120.0108 119.9731 120.016 111.2311 111.0953 110.0613 106.9665 108.6528 108.7318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 7 7 12 12 7 7 7 11 11 11 1 1 8 8 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 8 11 7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 10 23 10 23 11 12 11 12 1 11 1 11 10 24 10 24 25 26 27 25 26 27 9 24 9 24 179.9846 -0.0056 60.0017 -119.9998 -59.902 120.0966 -179.9467 0.0519 57.7293 177.5309 -62.7885 177.9218 -62.2766 57.404 -66.3196 53.4821 173.1627 62.8286 -177.4923 -57.6937 -57.3557 62.3235 -177.878 -173.1227 -53.4435 66.355 179.9837 -61.2902 61.2454 -58.573 60.1531 -177.3113 58.5326 177.2587 -60.2057 -179.9962 0.0986 0.0053 -179.8998 179.9915 0.0044 -0.01 -179.9972 0.0046 179.9504 179.9126 -0.1416 -179.9854 0.0047 0.0027 179.9928 -0.0095 -179.9014 -179.9553 0.1528 -151.2709 -32.2309 88.2544 28.6749 147.715 -91.7997 179.9949 -0.1133 0.0047 179.8966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5217 LenP2D= 18048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00256 0.00269 0.00820 0.01535 0.01651 0.02154 0.02157 0.02163 0.02204 0.02206 0.02298 0.02324 0.02418 0.04923 0.05272 0.05375 0.05389 0.05449 0.05513 0.05516 0.05580 0.06439 0.07144 0.07283 0.14396 0.15185 0.15389 0.15698 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16130 0.16314 0.16605 0.20208 0.23265 0.23570 0.24921 0.25052 0.26550 0.27913 0.28161 0.28808 0.32976 0.33755 0.33888 0.34027 0.34063 0.34076 0.34076 0.34080 0.34183 0.34195 0.34211 0.34262 0.34298 0.34698 0.34996 0.35279 0.36465 0.39909 0.42934 0.43662 0.46802 0.48552 0.50528 0.52165 0.52854 RFO step: Lambda=-1.09573750D-06. 1 2 3 0.00168844 0.00000260 0.00000000 0.00000245 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.66440 1.86973 2.92685 2.94538 2.94544 2.92939 2.69050 2.67122 2.08886 2.09106 2.08713 2.08718 2.09103 2.08890 2.08918 2.08933 2.08936 2.67209 2.07253 2.66875 2.06420 2.67858 2.87272 2.66714 2.07681 2.08722 2.08675 2.09299 1.93138 1.90816 1.90819 1.96269 1.90796 1.88801 1.88812 2.09094 2.12964 2.06260 1.93324 1.92335 1.94918 1.89026 1.88190 1.88399 1.94918 1.92347 1.93338 1.88384 1.88190 1.89014 1.91065 1.95021 1.95011 1.87955 1.87982 1.89084 2.12886 2.08944 2.06488 2.09783 2.12736 2.05799 2.07657 2.10661 2.09985 2.03021 2.13723 2.11574 2.08475 2.09462 2.10382 1.94888 1.94346 1.93826 1.88496 1.87278 1.87202 3.14071 0.00314 1.04469 -2.09276 -1.04345 2.10228 -3.14105 0.00468 1.06415 -3.12763 -1.03376 -3.13075 -1.03934 1.05453 -1.07847 1.01293 3.10680 1.03408 3.12784 -1.06392 -1.05419 1.03957 3.13099 -3.10639 -1.01263 1.07879 3.13933 -1.06331 1.05851 -1.03480 1.04575 -3.11562 1.03017 3.11072 -1.05066 3.14152 -0.00023 -0.00406 3.13739 3.13742 -0.00024 -0.00009 -3.13776 0.00793 -3.11454 -3.13352 0.02721 -3.13738 0.00024 0.00044 3.13806 -0.00758 3.13409 3.11496 -0.02656 -2.65777 -0.54913 1.53586 0.50321 2.61185 -1.58635 3.14103 -0.00064 0.00365 -3.13802 0.00018 -0.00011 -0.00017 -0.00001 -0.00003 0.00014 -0.00008 -0.00025 0.00002 -0.00003 0.00005 0.00005 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00005 -0.00005 0.00014 -0.00004 0.00016 0.00005 0.00005 -0.00004 0.00000 -0.00002 -0.00002 -0.00009 -0.00003 -0.00004 0.00008 0.00001 -0.00001 0.00000 -0.00024 -0.00003 0.00026 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00004 -0.00003 -0.00004 -0.00003 -0.00010 0.00004 0.00006 -0.00013 0.00018 -0.00005 -0.00003 0.00010 -0.00006 0.00003 -0.00005 0.00002 -0.00002 -0.00006 0.00008 0.00003 0.00002 0.00000 -0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00005 0.00005 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00005 0.00001 0.00004 0.00005 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00005 -0.00011 0.00004 -0.00001 -0.00001 0.00005 -0.00009 0.00004 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00008 -0.00007 -0.00004 -0.00002 -0.00027 -0.00029 -0.00028 -0.00017 -0.00018 -0.00018 -0.00016 -0.00017 -0.00017 0.00029 0.00029 0.00028 0.00019 0.00019 0.00018 0.00018 0.00018 0.00016 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00008 0.00006 0.00007 0.00007 0.00005 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00067 -0.00020 -0.00080 0.00005 -0.00002 0.00048 -0.00016 -0.00067 0.00001 -0.00017 0.00007 0.00008 -0.00017 0.00001 -0.00015 0.00001 0.00000 -0.00008 -0.00018 0.00026 -0.00013 0.00046 0.00013 -0.00001 -0.00021 -0.00007 -0.00013 -0.00010 -0.00055 -0.00029 -0.00031 0.00070 -0.00030 0.00010 0.00009 -0.00077 -0.00022 0.00100 0.00015 -0.00005 0.00029 -0.00012 -0.00009 -0.00021 0.00026 -0.00008 0.00016 -0.00017 -0.00009 -0.00010 -0.00001 0.00031 0.00031 -0.00035 -0.00038 0.00008 -0.00047 0.00018 0.00029 -0.00066 0.00114 -0.00047 -0.00003 0.00036 -0.00033 0.00008 -0.00032 0.00024 -0.00007 -0.00051 0.00058 0.00022 0.00015 0.00001 -0.00058 -0.00001 0.00019 0.00026 0.00034 0.00106 0.00084 0.00179 0.00157 0.00144 0.00122 0.00024 0.00016 0.00006 -0.00049 -0.00057 -0.00067 -0.00050 -0.00058 -0.00068 -0.00058 -0.00067 -0.00075 0.00014 0.00004 -0.00003 0.00014 0.00004 -0.00003 0.00065 0.00040 0.00094 0.00080 0.00055 0.00108 0.00054 0.00029 0.00083 -0.00011 0.00004 0.00010 0.00025 0.00021 0.00002 -0.00001 -0.00020 -0.00013 -0.00024 -0.00027 -0.00039 0.00002 -0.00006 0.00021 0.00013 0.00005 0.00020 0.00017 0.00032 0.00418 0.00370 0.00403 0.00406 0.00358 0.00392 -0.00005 -0.00019 0.00004 -0.00011 0.00071 -0.00020 -0.00084 0.00008 0.00001 0.00047 -0.00016 -0.00071 0.00001 -0.00018 0.00006 0.00007 -0.00019 0.00001 -0.00016 0.00001 0.00000 -0.00009 -0.00020 0.00026 -0.00013 0.00048 0.00014 -0.00001 -0.00022 -0.00008 -0.00014 -0.00011 -0.00051 -0.00025 -0.00026 0.00058 -0.00027 0.00010 0.00008 -0.00073 -0.00032 0.00104 0.00016 -0.00005 0.00032 -0.00014 -0.00010 -0.00022 0.00029 -0.00008 0.00017 -0.00018 -0.00010 -0.00012 0.00000 0.00031 0.00031 -0.00036 -0.00038 0.00007 -0.00049 0.00021 0.00029 -0.00068 0.00116 -0.00048 -0.00003 0.00037 -0.00034 0.00010 -0.00034 0.00023 -0.00007 -0.00053 0.00060 0.00024 0.00016 0.00000 -0.00061 -0.00001 0.00019 0.00027 0.00035 0.00108 0.00087 0.00171 0.00150 0.00141 0.00120 -0.00003 -0.00013 -0.00023 -0.00065 -0.00075 -0.00085 -0.00065 -0.00075 -0.00085 -0.00029 -0.00038 -0.00047 0.00033 0.00023 0.00014 0.00031 0.00022 0.00013 0.00066 0.00040 0.00094 0.00078 0.00053 0.00107 0.00056 0.00031 0.00085 -0.00010 0.00004 0.00010 0.00024 0.00020 0.00000 0.00000 -0.00020 -0.00013 -0.00026 -0.00028 -0.00040 0.00002 -0.00006 0.00022 0.00014 0.00007 0.00020 0.00020 0.00033 0.00426 0.00376 0.00411 0.00413 0.00363 0.00398 -0.00006 -0.00019 0.00003 -0.00011 2.66511 1.86953 2.92601 2.94546 2.94546 2.92986 2.69033 2.67051 2.08887 2.09088 2.08719 2.08725 2.09084 2.08891 2.08902 2.08935 2.08936 2.67200 2.07233 2.66901 2.06407 2.67906 2.87287 2.66713 2.07659 2.08715 2.08661 2.09289 1.93087 1.90792 1.90793 1.96327 1.90769 1.88810 1.88820 2.09021 2.12932 2.06364 1.93341 1.92331 1.94950 1.89012 1.88180 1.88377 1.94947 1.92339 1.93355 1.88366 1.88180 1.89002 1.91065 1.95052 1.95041 1.87919 1.87944 1.89092 2.12837 2.08965 2.06517 2.09715 2.12852 2.05751 2.07654 2.10698 2.09951 2.03032 2.13689 2.11597 2.08468 2.09409 2.10442 1.94912 1.94362 1.93826 1.88435 1.87277 1.87221 3.14098 0.00349 1.04577 -2.09189 -1.04175 2.10378 -3.13965 0.00587 1.06412 -3.12776 -1.03399 -3.13140 -1.04009 1.05368 -1.07912 1.01218 3.10595 1.03380 3.12746 -1.06439 -1.05386 1.03980 3.13114 -3.10607 -1.01241 1.07892 3.13999 -1.06290 1.05945 -1.03402 1.04628 -3.11456 1.03073 3.11102 -1.04981 3.14142 -0.00018 -0.00396 3.13763 3.13763 -0.00024 -0.00009 -3.13796 0.00780 -3.11479 -3.13379 0.02680 -3.13736 0.00018 0.00066 3.13820 -0.00752 3.13429 3.11516 -0.02622 -2.65351 -0.54537 1.53996 0.50734 2.61548 -1.58237 3.14097 -0.00083 0.00368 -3.13812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000061 0.008830 0.001688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.512924e-06 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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 10 28 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 9 22 10 23 11 12 11 24 25 26 27 1.4099 0.9894 1.5488 1.5586 1.5587 1.5502 1.4237 1.4135 1.1054 1.1065 1.1045 1.1045 1.1065 1.1054 1.1055 1.1056 1.1056 1.414 1.0967 1.4122 1.0923 1.4174 1.5202 1.4114 1.099 1.1045 1.1043 1.1076 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 9 3 3 10 7 7 11 1 1 8 9 9 10 9 9 9 25 25 26 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 28 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 10 23 23 11 12 12 8 11 11 10 24 24 25 26 27 26 27 27 110.6599 109.3298 109.3312 112.4538 109.3181 108.1749 108.1815 119.802 122.0193 118.1783 110.7666 110.2001 111.68 108.3037 107.8247 107.9445 111.6795 110.2066 110.7747 107.936 107.8248 108.2972 109.4724 111.7386 111.7328 107.6902 107.7057 108.3374 121.9748 119.7161 118.3092 120.1971 121.8886 117.914 118.9785 120.7 120.3124 116.3226 122.4542 121.2228 119.4471 120.0128 120.5401 111.6624 111.3521 111.0541 108.0003 107.3025 107.2587 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 7 7 12 12 7 7 7 11 11 11 1 1 8 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 8 11 7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 10 23 10 23 11 12 11 12 1 11 1 11 10 24 10 24 25 26 27 25 26 27 9 24 9 179.9493 0.1799 59.8565 -119.9064 -59.7854 120.4517 -179.9691 0.2681 60.9714 -179.2 -59.23 -179.3786 -59.5501 60.4199 -61.7918 58.0367 178.0067 59.2487 179.2121 -60.9582 -60.4004 59.563 179.3928 -177.983 -58.0197 61.8101 179.8704 -60.9229 60.648 -59.2897 59.917 -178.5121 59.0243 178.231 -60.1981 179.9957 -0.0129 -0.2324 179.759 179.7612 -0.0139 -0.0054 -179.7805 0.4542 -178.4498 -179.5373 1.5587 -179.7587 0.0138 0.0252 179.7977 -0.4344 179.5699 178.474 -1.5217 -152.2789 -31.4627 87.9982 28.8317 149.6479 -90.8912 179.9677 -0.0367 0.2093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,4,5,6,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.886733 0.000000 3.623635 1.537683 0.000000 5.844899 1.543967 2.519062 0.000000 5.846346 1.544174 2.519439 2.517201 0.000000 4.985204 1.545599 2.583747 2.486330 2.486288 0.000000 4.150942 2.500188 1.372466 3.025257 3.024770 3.846020 0.000000 2.386857 2.499968 1.372232 3.558610 3.559686 2.821376 2.416048 0.000000 3.658746 3.781829 2.376039 4.318821 4.318661 4.958503 1.394758 2.789775 0.000000 1.361107 3.781783 2.375997 4.707918 4.708951 4.213746 2.789835 1.394859 2.416146 0.000000 2.386821 4.280989 2.743306 5.015707 5.016250 5.105645 2.415874 2.415840 1.394937 1.394836 0.000000 4.886791 4.999256 3.747278 5.313841 5.313757 6.313526 2.499995 4.281132 1.491357 3.781881 2.500063 0.000000 5.574659 2.191997 2.755509 1.096604 3.484279 2.783762 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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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13223 0.85950 0.94669 0.88114 1.02942 1.14249 1.31464 0.21668 0.37348 0.52510 1.17436 0.81394 0.72630 0.50592 0.85858 0.86348 0.85659 0.05537 -0.00267 0.00001 1.17436 0.81381 0.75977 0.34858 0.91551 0.94251 0.75647 -0.16346 -0.35916 0.20188 1.17425 0.81424 0.72703 0.69307 0.91601 0.91101 0.88614 0.21411 0.21602 0.16875 1.17425 0.81424 0.72708 0.69284 0.91600 0.91101 0.88620 0.21471 0.21590 0.16902 1.17424 0.81421 0.72495 0.71491 0.91085 0.88215 0.92281 0.24429 0.15260 0.23215 1.17423 0.81392 0.74316 0.54204 0.92448 0.94033 0.81439 0.17850 0.25471 0.25052 1.17422 0.81395 0.74231 0.56644 0.91081 0.95679 0.81743 0.11233 0.24773 0.26116 1.17437 0.81391 0.75959 0.35291 0.93403 0.91320 0.75172 -0.22273 -0.18114 0.19956 1.17439 0.81386 0.77812 0.26856 0.94459 0.81734 0.80216 -0.09202 -0.03614 0.19095 1.17424 0.81401 0.73901 0.56127 0.91830 0.91754 0.83959 0.22840 0.18024 0.29239 1.17415 0.81427 0.72549 0.71837 0.92448 0.90189 0.93069 0.22289 0.18430 0.23392 0.51431 0.25949 0.51521 0.27383 0.51733 0.26516 0.51741 0.26487 0.51519 0.27372 0.51435 0.25959 0.51524 0.26207 0.51539 0.26335 0.51541 0.26337 0.52161 0.22804 0.51799 0.19900 0.51964 0.25583 0.51476 0.26447 0.51423 0.25906 0.51224 0.25045 0.49405 0.15266 -1.0943 -1.2522 0.0501 1.6637 -61.0836 -74.7486 -76.6342 -0.1656 -0.0880 -0.0615 9.7385 -3.9265 -5.8121 -0.1656 -0.0880 -0.0615 -65.4548 -9.9627 0.8656 -8.1558 18.7958 -0.3414 -5.7455 4.6535 -0.1615 0.3587 -1731.6545 -1005.0028 -264.6996 -99.7056 3.6459 -8.2970 1.8074 -2.1969 -2.3269 -462.1269 -381.4087 -207.9642 -0.1793 -1.1735 -0.8105 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 0 148.1171 AuxInfo=1/0/N:12,4,5,6,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.988420 0.000000 3.705590 1.548825 0.000000 5.942848 1.558630 2.535016 0.000000 5.952053 1.558662 2.535065 2.542851 0.000000 5.059682 1.550165 2.576022 2.517859 2.517989 0.000000 4.204901 2.572518 1.423750 3.090385 3.089802 3.902911 0.000000 2.397547 2.592020 1.413547 3.643772 3.647796 2.899837 2.434314 0.000000 3.752786 3.889267 2.481663 4.408859 4.408395 5.056486 1.414012 2.840419 0.000000 1.409942 3.885038 2.449629 4.798920 4.804571 4.310934 2.796399 1.412239 2.442990 0.000000 2.472995 4.403338 2.854875 5.120999 5.125815 5.217631 2.439395 2.460260 1.417443 1.411390 0.000000 5.021319 5.119341 3.871816 5.420901 5.403525 6.429192 2.550539 4.360354 1.520180 3.839756 2.548563 0.000000 5.679991 2.207467 2.793878 1.105375 3.514855 2.779054 3.421978 3.592241 4.547723 4.660902 5.069867 5.618211 0.000000 6.892988 2.201097 3.502684 1.106541 2.779818 2.739572 4.111784 4.563783 5.469783 5.805333 6.195023 6.435644 1.792918 0.000000 6.297201 2.218341 2.793133 1.104460 2.808583 3.499612 2.799644 4.075819 4.073721 5.025265 5.038189 4.820496 1.785805 1.788108 0.000000 6.306404 2.218387 2.793346 2.808438 1.104491 3.499731 2.799156 4.079732 4.073415 5.031068 5.043479 4.800520 3.829984 3.146781 2.622200 0.000000 6.900937 2.201196 3.502760 2.780026 1.106525 2.739683 4.111418 4.567008 5.469460 5.810023 6.199045 6.421003 3.796289 2.557583 3.147239 1.788023 0.000000 5.696583 2.207616 2.793956 3.514934 1.105399 2.779494 3.420958 3.599313 4.546813 4.670902 5.078151 5.589132 4.378001 3.796216 3.830087 1.785850 1.792850 0.000000 6.156385 2.183538 3.524298 2.736098 2.734002 1.105549 4.736865 3.998325 5.990584 5.410483 6.269078 7.287178 3.113118 2.491311 3.750991 3.749355 2.488995 3.110208 0.000000 4.760133 2.212463 2.860681 2.775805 3.502964 1.105628 4.213811 2.850535 5.224100 4.181193 5.205814 6.648258 2.578663 3.091301 3.809048 4.383772 3.761388 3.809417 1.785359 0.000000 4.763601 2.212399 2.858445 3.502886 2.778201 1.105639 4.211790 2.850101 5.221353 4.181643 5.205705 6.636232 3.807872 3.762489 4.383739 3.811010 3.094822 2.581584 1.785544 1.792772 0.000000 5.301619 2.765030 2.185851 2.933821 2.932872 4.278975 1.096735 3.431647 2.161740 3.893046 3.425371 2.731841 3.480985 3.833136 2.307343 2.306194 3.832523 3.479459 4.917078 4.716842 4.715712 0.000000 2.566231 2.838118 2.196051 3.944240 3.950815 2.523031 3.443003 1.092325 3.931820 2.152194 3.430544 5.451726 3.808123 4.699597 4.613570 4.619547 4.705113 3.819963 3.604893 2.291452 2.294504 4.361699 0.000000 2.737274 5.502328 3.953854 6.180120 6.187086 6.282808 3.438641 3.455565 2.185251 2.185452 1.099001 2.758261 6.076763 7.264825 6.042711 6.050308 7.270800 6.088853 7.346770 6.220330 6.221611 4.334510 4.330738 0.000000 5.078428 5.982460 4.636632 6.234062 6.412371 7.205055 3.429737 4.886397 2.184145 4.099593 2.708748 1.104510 6.278071 7.286070 5.664917 5.866767 7.440144 6.579834 8.116806 7.296500 7.402249 3.734140 5.950825 2.502929 0.000000 5.852279 5.140606 4.123521 5.151164 5.381822 6.566647 2.719253 4.875787 2.180078 4.589538 3.418221 1.104260 5.382515 6.102758 4.372712 4.650505 6.299875 5.757785 7.315890 6.805156 6.928440 2.494145 5.955194 3.745411 1.786936 0.000000 5.473998 5.539570 4.356224 6.015046 5.539897 6.853575 3.070565 4.856141 2.178848 4.340877 3.088732 1.107564 6.364653 6.968899 5.412420 4.861524 6.560827 5.572603 7.684262 7.210803 6.935243 3.150130 5.925919 3.209872 1.781659 1.780957 0.000000 0.989418 5.816256 4.431385 6.713756 6.723253 6.006317 4.677625 3.239215 3.936537 1.987780 2.530352 4.985801 6.439786 7.709438 6.959560 6.969265 7.717728 6.456814 7.108293 5.716337 5.719683 5.757950 3.539105 2.370281 4.847704 5.901162 5.405266 0.000000 1.2578626 0.6700375 0.4863379 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 5460 NPrTT= 27328 LenC2= 5196 LenP2D= 17915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.68D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.980372270788 -503.083269790803 -0.102897520015 -503.286697060503 -0.203427269700 -503.294172968122 -0.007475907619 -503.303376391734 -0.009203423612 -503.303766752423 -0.000390360689 -503.303776574634 -0.000009822211 -503.303781094894 -0.000004520260 -503.303724010758 0.000057084135 -503.303724160640 -0.000000149882 -503.303724240563 -0.000000079922 -503.303724355392 -0.000000114829 -503.303724360471 -0.000000005079 -503.303724360586 -0.000000000115 -503.303724360620 -0.000000000034 -503.303724360627 -0.000000000006 -503.303724361 16 5.014815201426e+02 -2.587597829865e+03 8.744433726271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30543478e-01 -4.92650521e-01 1.97243507e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000313495 0.032425715 -0.000116585 0.011204873 0.000738134 -0.000013627 0.058351822 0.008643780 0.000829504 0.000251235 -0.002237814 -0.003435722 0.000199801 -0.002108240 0.003303077 -0.001090530 0.000627112 -0.000056189 -0.017129096 -0.016971361 0.000202558 -0.019093390 0.025071046 -0.000146850 -0.006069337 -0.010085767 -0.002409627 0.003785402 -0.016900050 0.000855796 -0.005479755 -0.002202885 0.000083873 -0.005333346 -0.005966298 -0.003241383 -0.002351647 0.002995340 -0.004729827 0.006748767 0.000854999 0.000992816 -0.003229671 -0.005761745 0.000476033 -0.003253998 -0.005881642 -0.000482811 0.006738597 0.000859253 -0.000993983 -0.002357391 0.003005333 0.004773616 0.005238141 -0.003630061 0.000003096 -0.002801009 0.003585865 -0.004431041 -0.002809745 0.003594942 0.004464030 0.003825356 -0.004675977 -0.000441263 0.005351358 0.003086035 -0.000160389 -0.008445093 -0.000630365 -0.000415482 -0.006661990 -0.000530506 -0.000428456 0.002877835 -0.005600191 -0.000583694 -0.002966690 -0.005588659 0.006104870 -0.015813997 0.003284007 -0.000002338 0.058351822 0.009617879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.316040118511 -503.316085832554 -0.000045714043 -503.316083615786 0.000002216769 -503.316086434320 -0.000002818535 -503.316016722765 0.000069711555 -503.316017004353 -0.000000281588 -503.316016952639 0.000000051715 -503.316017027239 -0.000000074600 -503.316017028796 -0.000000001557 -503.316017028955 -0.000000000160 -503.316017028955 0.000000000000 -503.316017028964 -0.000000000009 -503.316017029 12 5.006329221768e+02 -2.562593676028e+03 8.624799085819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.785872 -9.959610 -9.915456 -9.912840 -9.906963 -9.897943 -9.890743 -9.889569 -9.887617 -9.878118 -9.878080 -9.877485 -0.962437 -0.775937 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1.142399 1.460585 1.363662 1.200438 1.592210 1.591534 1.513443 2.261781 1.789560 0.993275 2.045251 2.091569 1.920052 1.742503 2.170717 2.397332 2.079384 2.327562 2.721336 1.980769 1.921641 1.681330 1.704004 2.326630 1.847717 2.936144 2.510982 2.471053 2.167031 2.207573 2.065598 2.548184 2.466866 2.494754 2.431961 3.104377 3.072022 2.977983 2.800105 3.172966 2.891905 3.038049 2.824429 2.711796 2.802699 2.687364 2.607620 2.657787 2.634835 2.956822 2.589483 2.943141 2.619521 2.779775 2.670814 2.614335 2.560759 2.634850 2.717370 2.867288 3.165307 2.975339 5.045054 57.408454 57.410185 57.409290 57.400337 57.398113 57.394035 57.397526 57.398683 57.386610 57.399364 57.384572 105.845619 5.006329221768D+02 PT722.400S 2017-06-13T08:59:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.421376 0.148113 0.609737 -0.720631 -0.721245 -0.773146 -0.636277 -0.603183 0.504586 0.338192 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85944 0.94840 0.90078 1.02718 1.10685 1.31845 0.23593 0.38005 0.53664 1.17439 0.81396 0.72535 0.51987 0.84637 0.86228 0.85281 0.06257 0.00403 0.00635 1.17445 0.81388 0.75687 0.41118 0.90296 0.91630 0.74318 -0.16286 -0.32141 0.20842 1.17429 0.81426 0.72597 0.70023 0.91050 0.90617 0.87851 0.20877 0.21611 0.16545 1.17429 0.81426 0.72599 0.70009 0.91060 0.90535 0.87925 0.20979 0.21483 0.16687 1.17426 0.81424 0.72373 0.71766 0.90762 0.87627 0.91910 0.23483 0.14697 0.23152 1.17432 0.81396 0.74281 0.57650 0.91122 0.92356 0.79925 0.15814 0.24353 0.26452 1.17429 0.81399 0.74286 0.59387 0.90082 0.94353 0.80183 0.10318 0.22640 0.26768 1.17443 0.81398 0.75752 0.38785 0.91953 0.89827 0.75152 -0.21428 -0.17643 0.20470 1.17447 0.81392 0.77487 0.31672 0.92620 0.79617 0.80203 -0.07384 -0.04749 0.20116 1.17429 0.81406 0.73900 0.57538 0.91561 0.90333 0.82643 0.21797 0.14066 0.29095 1.17420 0.81431 0.72339 0.73386 0.91759 0.88835 0.92432 0.22686 0.18360 0.23520 0.51063 0.26615 0.51104 0.28285 0.51338 0.26994 0.51338 0.26967 0.51105 0.28274 0.51064 0.26625 0.51144 0.27340 0.51146 0.27004 0.51145 0.26996 0.51759 0.25291 0.51397 0.21502 0.51374 0.26287 0.51070 0.26869 0.51033 0.26360 0.50723 0.25756 0.48573 0.16297 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.446034 0.132021 0.557025 -0.700258 -0.701322 -0.746177 -0.607801 -0.568448 0.482923 0.315797 -0.597686 -0.821666 0.223222 0.206101 0.216683 0.216948 0.206207 0.223105 0.215163 0.218506 0.218593 0.229508 0.271008 0.223389 0.220613 0.226072 0.235209 0.351299 0.00000 -3.87004143e-01 -5.20445673e-01 2.25590595e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9837 -1.3228 0.0573 1.6495 -60.3257 -74.5087 -77.2289 -0.2248 -0.0846 -0.1356 10.3621 -3.8210 -6.5411 -0.2248 -0.0846 -0.1356 -67.0935 -10.9663 1.5574 -10.9350 19.2047 -0.3161 -4.6959 4.5344 0.1309 0.6668 -1787.5428 -1038.7019 -268.7260 -110.2818 4.1361 -12.9215 2.2048 -2.8739 -1.6655 -469.8612 -396.9098 -216.3301 -0.7528 -1.8254 -0.9651 0 -503.316017 4.024E-9 1.068E-4 7.7039756,-2.8407973,-4.8631783,-0.1670967,-0.0628794,-0.1008249 C01 [X(C11H16O1)] -0.3870041 -0.5204457 0.0225591 @ -0.000195443 0.000203664 -0.000013002 -0.000167106 0.000012936 0.000010841 -0.000392880 0.000100006 -0.000014761 -0.000018855 0.000027862 0.000063607 -0.000025516 0.000033988 -0.000071448 0.000055029 0.000034843 0.000004584 0.000306747 -0.000121982 -0.000045515 0.000585903 -0.000094748 -0.000004276 0.000096200 -0.000113998 0.000014308 0.000024091 -0.000178255 0.000013317 -0.000198763 0.000203159 0.000023180 -0.000036947 0.000002449 0.000059465 0.000003810 -0.000004838 -0.000022315 -0.000034497 -0.000011598 -0.000003352 0.000003590 -0.000053269 -0.000020412 -0.000004253 -0.000056167 0.000017986 -0.000034937 -0.000010225 -0.000000753 0.000003873 -0.000005756 0.000022321 -0.000029892 0.000017752 0.000000186 0.000036234 0.000025237 -0.000011194 0.000043156 0.000021788 0.000013736 -0.000014225 0.000052189 0.000013888 -0.000117262 0.000018915 0.000005115 0.000039666 -0.000066941 0.000011500 0.000024103 -0.000046032 -0.000054349 -0.000036897 0.000008183 -0.000002679 -0.000035033 0.000033529 -0.000017465 0.000120105 -0.000032690 0.000007487 148.1171 AuxInfo=1/0/N:12,4,5,6,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000078604 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,4,5,6,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18368.inp" -scrdir="/scratch/" chk=000078604-Freq.chk nprocshared=8 mem=31GB #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 000078604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000590 0.000106 0.152820 0.032698 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.726882e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.1648192680 152 352 152 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,4,5,6,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.988420 0.000000 3.705589 1.548824 0.000000 5.942848 1.558630 2.535016 0.000000 5.952052 1.558662 2.535065 2.542851 0.000000 5.059682 1.550165 2.576022 2.517859 2.517990 0.000000 4.204901 2.572518 1.423751 3.090385 3.089802 3.902912 0.000000 2.397547 2.592020 1.413546 3.643772 3.647796 2.899837 2.434314 0.000000 3.752786 3.889267 2.481664 4.408860 4.408395 5.056487 1.414012 2.840419 0.000000 1.409942 3.885038 2.449629 4.798921 4.804571 4.310935 2.796400 1.412239 2.442990 0.000000 2.472995 4.403337 2.854875 5.120999 5.125815 5.217631 2.439395 2.460259 1.417443 1.411390 0.000000 5.021319 5.119341 3.871816 5.420902 5.403525 6.429192 2.550539 4.360354 1.520179 3.839756 2.548563 0.000000 5.679991 2.207467 2.793877 1.105375 3.514855 2.779053 3.421977 3.592241 4.547723 4.660903 5.069867 5.618211 0.000000 6.892987 2.201097 3.502683 1.106541 2.779818 2.739571 4.111784 4.563783 5.469783 5.805333 6.195022 6.435644 1.792918 0.000000 6.297201 2.218341 2.793133 1.104459 2.808582 3.499611 2.799644 4.075818 4.073722 5.025265 5.038189 4.820497 1.785804 1.788107 0.000000 6.306404 2.218387 2.793346 2.808437 1.104490 3.499731 2.799156 4.079732 4.073415 5.031068 5.043479 4.800520 3.829984 3.146781 2.622199 0.000000 6.900937 2.201196 3.502761 2.780026 1.106525 2.739682 4.111419 4.567008 5.469461 5.810024 6.199045 6.421004 3.796288 2.557582 3.147239 1.788025 0.000000 5.696583 2.207616 2.793957 3.514934 1.105399 2.779495 3.420959 3.599313 4.546814 4.670903 5.078152 5.589133 4.378001 3.796216 3.830087 1.785851 1.792850 0.000000 6.156385 2.183539 3.524298 2.736098 2.734002 1.105549 4.736866 3.998325 5.990585 5.410483 6.269078 7.287178 3.113119 2.491311 3.750991 3.749356 2.488995 3.110209 0.000000 4.760134 2.212462 2.860680 2.775804 3.502964 1.105628 4.213812 2.850535 5.224100 4.181193 5.205815 6.648258 2.578663 3.091300 3.809047 4.383772 3.761387 3.809417 1.785359 0.000000 4.763601 2.212399 2.858445 3.502886 2.778201 1.105640 4.211791 2.850101 5.221353 4.181643 5.205705 6.636232 3.807872 3.762488 4.383739 3.811011 3.094822 2.581585 1.785545 1.792772 0.000000 5.301619 2.765031 2.185852 2.933821 2.932872 4.278975 1.096735 3.431647 2.161741 3.893046 3.425371 2.731841 3.480985 3.833136 2.307343 2.306193 3.832524 3.479460 4.917079 4.716842 4.715713 0.000000 2.566231 2.838118 2.196050 3.944240 3.950816 2.523032 3.443003 1.092326 3.931821 2.152194 3.430545 5.451726 3.808123 4.699596 4.613569 4.619547 4.705113 3.819964 3.604893 2.291452 2.294503 4.361699 0.000000 2.737274 5.502328 3.953855 6.180120 6.187086 6.282809 3.438641 3.455565 2.185251 2.185452 1.099002 2.758261 6.076763 7.264825 6.042711 6.050308 7.270800 6.088854 7.346771 6.220330 6.221611 4.334510 4.330738 0.000000 5.078427 5.982460 4.636632 6.234062 6.412371 7.205056 3.429737 4.886396 2.184145 4.099593 2.708747 1.104509 6.278071 7.286070 5.664918 5.866766 7.440145 6.579834 8.116806 7.296500 7.402248 3.734139 5.950825 2.502928 0.000000 5.852279 5.140606 4.123522 5.151164 5.381822 6.566648 2.719253 4.875788 2.180079 4.589539 3.418221 1.104260 5.382515 6.102758 4.372713 4.650504 6.299877 5.757786 7.315891 6.805156 6.928440 2.494145 5.955195 3.745411 1.786936 0.000000 5.473998 5.539570 4.356225 6.015046 5.539896 6.853575 3.070565 4.856140 2.178849 4.340878 3.088732 1.107564 6.364653 6.968898 5.412421 4.861523 6.560828 5.572604 7.684262 7.210803 6.935243 3.150129 5.925920 3.209873 1.781659 1.780957 0.000000 0.989418 5.816256 4.431384 6.713756 6.723253 6.006317 4.677625 3.239215 3.936537 1.987780 2.530352 4.985800 6.439786 7.709438 6.959560 6.969265 7.717728 6.456814 7.108293 5.716338 5.719683 5.757950 3.539105 2.370281 4.847704 5.901163 5.405266 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:12,4,5,6,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2578627 0.6700375 0.4863379 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= 5460 NPrTT= 27328 LenC2= 5196 LenP2D= 17915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.68D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.017740183650 -503.111759836496 -0.094019652847 -503.301483677185 -0.189723840689 -503.307748076383 -0.006264399198 -503.315585758764 -0.007837682381 -503.316069318467 -0.000483559704 -503.316080596822 -0.000011278354 -503.316083993085 -0.000003396264 -503.316022462602 0.000061530483 -503.316022687665 -0.000000225064 -503.316022664648 0.000000023017 -503.316022773913 -0.000000109264 -503.316022780128 -0.000000006216 -503.316022780228 -0.000000000100 -503.316022780279 -0.000000000050 -503.316022780274 0.000000000005 -503.316022780 16 5.006329123733e+02 -2.562593643962e+03 8.624798895409e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 4160749568 MDV= 4093048261 LenX= 4093048261 LenY= 4093024716 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.34D+02 6.98D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 6.27D+01 1.44D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.90D-01 3.72D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 6.35D-05 8.16D-04. 40 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 5.27D-09 7.57D-06. 5 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 1.88D-13 5.04D-08. 2 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 1.90D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 383 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.867 -0.829 132.892 -0.174 -0.264 79.669 256.513 -9.222 256.379 -0.255 -0.139 123.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT823.900S 2017-06-13T09:03:23.000+02:00 -18.78587 -9.95961 -9.91546 -9.91284 -9.90696 -9.89794 -9.89074 -9.88957 -9.88762 -9.87812 -9.87808 -9.87748 -0.96244 -0.77594 -0.73465 -0.69006 -0.65694 -0.62271 -0.60987 -0.60669 -0.55906 -0.52723 -0.49339 -0.45668 -0.44040 -0.41688 -0.40031 -0.38475 -0.37163 -0.37007 -0.36273 -0.34680 -0.34463 -0.33589 -0.33036 -0.32473 -0.32213 -0.31309 -0.29515 -0.28885 -0.27482 -0.27314 -0.26607 -0.20971 -0.18739 -0.02789 -0.01944 0.03691 0.07737 0.09670 0.10182 0.10453 0.11548 0.12368 0.12495 0.13343 0.14948 0.15499 0.16161 0.16509 0.16875 0.17051 0.17705 0.18297 0.18909 0.19644 0.21194 0.21657 0.22172 0.24228 0.24585 0.25385 0.26740 0.26903 0.28219 0.29066 0.29794 0.29903 0.30351 0.31055 0.32031 0.34315 0.34790 0.36591 0.38696 0.39272 0.39416 0.39935 0.40571 0.40745 0.41354 0.41899 0.43615 0.45611 0.45945 0.46988 0.47775 0.50468 0.52133 0.53968 0.55639 0.58165 0.60133 0.64860 0.65710 0.66913 0.67302 0.69841 0.72137 0.74393 0.75926 0.85291 0.86224 0.88609 0.91161 0.93382 0.95717 0.95809 0.98252 1.02003 1.04291 1.06092 1.06927 1.07774 1.09346 1.10021 1.13343 1.14521 1.15257 1.16007 1.17547 1.18194 1.25425 1.26455 1.27086 1.29599 1.31259 1.43233 1.47887 1.72921 22.32542 22.54154 22.56421 22.61860 22.63665 22.63839 22.64868 22.69058 22.71802 22.73412 22.80832 41.52503 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.446031 0.132020 0.557014 -0.700261 -0.701329 -0.746174 -0.607797 -0.568460 0.482923 0.315820 -0.597701 -0.821677 0.223223 0.206103 0.216685 0.216951 0.206208 0.223105 0.215169 0.218506 0.218593 0.229507 0.271013 0.223389 0.220616 0.226075 0.235212 0.351298 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.094734 0.132020 0.557014 -0.054250 -0.055064 -0.093906 -0.378290 -0.297447 0.482923 0.315820 -0.374312 -0.139774 0.00000 -3.93883501e-01 -5.15319277e-01 2.15323101e-02 1.52866694e+02 -8.28987239e-01 1.32891846e+02 -1.73536430e-01 -2.64239476e-01 7.96691785e+01 -13.8941 -3.0757 -0.0004 -0.0004 0.0004 6.9545 32.6270 34.2032 111.8671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3761 33.9375 111.8595 174.4359 202.0722 204.7625 226.8987 249.9971 262.8194 290.2935 309.0249 314.7195 341.2768 361.8179 385.8191 400.5730 493.3808 511.5237 530.2054 546.8381 554.5891 617.6720 707.9443 785.9488 835.5863 880.3267 889.1213 907.5958 920.4663 931.4496 940.4756 956.2144 986.2840 1009.8674 1023.0002 1024.9631 1045.9404 1124.8868 1145.7423 1179.1025 1206.3015 1216.9399 1237.7931 1290.8833 1320.2338 1373.5401 1375.2164 1383.2722 1395.8273 1403.4094 1428.5922 1457.5319 1464.8956 1468.8186 1474.0220 1477.5440 1478.3375 1484.6125 1487.0486 1499.1092 1603.8180 1624.0767 2971.3432 2972.1772 2973.9925 2977.8430 3055.3368 3066.2778 3067.4674 3070.9780 3076.3488 3078.2047 3080.3422 3083.5754 3102.4060 3121.7367 3178.3296 3579.9033 1.0291 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