Gaussian 09 GINC-KIMIK2063 CBGUSER 000222560 EM64L-G09RevD.01 4-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 138.1024 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,11,4,3,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s4;s1s2s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6405.inp" -scrdir="/scratch/" chk=000222560.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222560 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 29 30 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 1.2203 1.4014 1.002 1.0085 1.5829 1.5588 1.5378 1.5407 1.5418 1.543 1.5422 1.5095 1.1077 1.1122 1.0935 1.096 1.1014 1.0963 1.0928 1.0974 1.0949 1.0957 1.0948 1.0954 1.0943 1.0954 1.0936 1.0952 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 29 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 29 30 30 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 5 5 122.9638 119.3278 116.1271 109.2052 110.6383 110.4003 108.63 109.0846 108.845 110.108 110.6745 110.6756 108.4576 108.3953 108.459 112.6055 109.7573 109.0305 112.0695 107.5129 105.5559 111.9757 111.9228 111.2432 107.7388 107.1986 106.4673 111.3614 112.2458 111.0996 107.8302 106.6693 107.3693 111.6785 111.6681 111.1929 107.5176 107.1556 107.3879 111.738 111.7406 110.9906 107.8369 107.2689 107.0251 112.1988 111.1137 111.4327 107.0055 107.6505 107.1804 118.6649 124.8853 116.3963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 3 3 12 12 13 13 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 1 5 1 5 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 -170.3383 12.1898 -5.2421 177.286 176.7217 -63.3765 56.8968 57.205 177.1067 -62.62 -63.3477 56.5541 176.8274 171.9506 46.3585 -68.8122 -67.2983 167.1096 51.9389 51.2131 -74.379 170.4502 -72.204 48.8981 167.8643 167.9334 -70.9645 48.0018 49.271 170.3731 -70.6607 170.6803 -68.3088 51.9258 -69.3165 51.6944 171.929 49.0602 170.0711 -69.6943 -66.6978 53.7312 173.6607 172.0664 -67.5046 52.4249 54.5002 174.9292 -65.1414 53.9436 -66.9874 173.6317 174.8298 53.8988 -65.4821 -67.6446 171.4243 52.0434 -68.859 171.3934 51.9382 170.2939 50.5463 -68.9089 52.7285 -67.0191 173.5257 77.853 -104.8513 -157.8187 19.4769 -42.2635 135.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 26853 LenC2= 5295 LenP2D= 18533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.75D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00231 0.00231 0.00232 0.00243 0.00273 0.00508 0.01250 0.01292 0.01677 0.03534 0.04082 0.04485 0.04524 0.04541 0.05081 0.05204 0.05238 0.05260 0.05264 0.05322 0.05385 0.05511 0.05538 0.05543 0.05555 0.05565 0.05845 0.08221 0.09953 0.12996 0.14309 0.14412 0.14808 0.15520 0.15572 0.15895 0.15934 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16046 0.16127 0.16220 0.16484 0.17185 0.23629 0.23998 0.25656 0.28006 0.28313 0.28353 0.28496 0.28773 0.30470 0.31074 0.32001 0.32484 0.33085 0.33780 0.34005 0.34052 0.34138 0.34145 0.34193 0.34205 0.34246 0.34284 0.34307 0.34365 0.34405 0.34450 0.34550 0.36443 0.43439 0.46862 0.48162 0.82524 RFO step: Lambda=-1.18867052D-07. 1 2 3 0.00124899 0.00000102 0.00000000 0.00000068 0.00000017 0.00000017 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.39860 2.62509 1.92330 1.92818 3.03064 2.98045 2.94022 2.94005 2.94104 2.94188 2.94257 2.89424 2.09102 2.08733 2.08711 2.08913 2.08545 2.08817 2.08836 2.08780 2.08615 2.08849 2.09116 2.09053 2.08705 2.09076 2.08789 2.09084 2.08849 2.13420 2.06682 2.08186 1.90641 1.94169 1.93654 1.89239 1.90178 1.88407 1.93163 1.94814 1.94484 1.87657 1.87744 1.88215 1.99480 1.91503 1.89804 1.91332 1.86092 1.87753 1.93924 1.95375 1.91587 1.88663 1.89192 1.87421 1.92225 1.96082 1.94088 1.87988 1.87311 1.88362 1.94981 1.95722 1.91340 1.88612 1.87799 1.87612 1.96279 1.95053 1.91410 1.88533 1.87119 1.87619 1.95599 1.91387 1.95587 1.87200 1.88685 1.87563 2.10785 2.15775 2.01755 -3.12484 0.02519 -0.01021 3.13982 2.92940 -1.26441 0.84108 0.84096 2.93034 -1.24735 -1.25692 0.83246 2.93795 2.93732 0.78021 -1.26907 -1.22726 2.89882 0.84954 0.81923 -1.33788 2.89602 -1.23701 0.87419 2.95374 2.94942 -1.22256 0.85699 0.89162 3.00282 -1.20082 3.00843 -1.17917 0.93424 -1.17513 0.92045 3.03386 0.87663 2.97221 -1.19756 -1.17434 0.94617 3.02869 2.97699 -1.18568 0.89683 0.95403 3.07454 -1.12613 0.94519 -1.17882 3.02554 3.06677 0.94275 -1.13607 -1.19656 2.96262 0.88379 -1.19737 3.00892 0.92758 2.96568 0.88879 -1.19255 0.94639 -1.13049 3.07134 1.22728 -1.92302 -2.89788 0.23500 -0.87037 2.26252 0.00006 -0.00002 -0.00002 -0.00007 0.00001 -0.00008 0.00000 0.00003 0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00009 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00006 -0.00002 -0.00005 0.00000 0.00005 0.00005 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00005 0.00000 0.00005 -0.00003 0.00002 -0.00002 -0.00010 0.00018 -0.00004 0.00008 -0.00002 -0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00009 -0.00002 0.00006 -0.00018 0.00007 0.00005 -0.00001 0.00005 0.00000 -0.00002 -0.00007 0.00005 0.00005 -0.00002 -0.00003 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00023 0.00016 0.00008 -0.00025 0.00010 -0.00023 0.00002 0.00008 0.00000 0.00016 0.00021 0.00014 0.00021 0.00027 0.00020 0.00155 0.00141 0.00129 0.00149 0.00135 0.00123 0.00148 0.00134 0.00122 -0.00013 -0.00010 -0.00016 -0.00004 -0.00001 -0.00007 -0.00017 -0.00014 -0.00021 0.00003 0.00007 0.00002 0.00010 0.00014 0.00009 0.00005 0.00009 0.00004 0.00004 0.00006 0.00004 0.00001 0.00002 0.00001 0.00003 0.00005 0.00003 -0.00002 -0.00002 -0.00005 0.00007 0.00007 0.00005 0.00006 0.00006 0.00004 0.00033 0.00031 0.00032 0.00026 0.00024 0.00025 0.00026 0.00023 0.00025 0.00149 0.00184 0.00164 0.00199 0.00166 0.00200 0.00001 0.00001 -0.00002 -0.00008 0.00006 -0.00031 -0.00003 0.00004 0.00002 0.00008 0.00004 0.00016 -0.00004 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00007 0.00000 -0.00005 -0.00002 0.00000 -0.00016 -0.00001 0.00015 0.00001 -0.00012 0.00014 -0.00003 -0.00011 0.00010 -0.00013 0.00006 -0.00007 0.00011 -0.00005 0.00008 -0.00002 0.00008 0.00007 -0.00023 -0.00013 0.00025 0.00006 -0.00006 0.00003 -0.00005 -0.00001 0.00003 -0.00008 0.00004 0.00003 0.00003 0.00006 -0.00008 0.00005 -0.00006 0.00003 0.00002 -0.00002 -0.00002 -0.00012 0.00012 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00009 -0.00003 -0.00005 0.00081 0.00081 0.00005 0.00006 0.00012 0.00021 0.00031 0.00022 0.00031 0.00041 0.00008 0.00017 0.00027 0.00017 0.00043 0.00004 0.00001 0.00028 -0.00011 0.00005 0.00031 -0.00008 0.00062 0.00056 0.00057 0.00070 0.00063 0.00065 0.00079 0.00073 0.00075 0.00054 0.00055 0.00050 0.00057 0.00059 0.00053 0.00053 0.00055 0.00049 0.00067 0.00069 0.00065 0.00061 0.00063 0.00058 0.00048 0.00050 0.00045 -0.00001 -0.00005 -0.00011 -0.00006 -0.00010 -0.00016 -0.00002 -0.00006 -0.00011 -0.00034 -0.00033 -0.00031 -0.00011 -0.00010 -0.00008 -0.00026 -0.00025 -0.00023 -0.00123 -0.00124 -0.00133 -0.00133 -0.00122 -0.00122 0.00007 -0.00005 -0.00004 -0.00013 0.00006 -0.00025 0.00002 0.00006 0.00006 0.00008 0.00004 0.00013 -0.00005 -0.00005 -0.00008 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00006 -0.00004 -0.00003 -0.00003 -0.00010 -0.00003 -0.00007 -0.00004 -0.00002 -0.00021 -0.00001 0.00020 -0.00002 -0.00010 0.00013 -0.00013 0.00007 0.00005 -0.00005 0.00004 -0.00011 0.00012 -0.00005 0.00006 -0.00004 0.00017 0.00005 -0.00017 -0.00031 0.00032 0.00011 -0.00006 0.00007 -0.00005 -0.00003 -0.00004 -0.00003 0.00009 0.00001 0.00001 0.00005 -0.00014 0.00005 -0.00006 0.00006 0.00003 -0.00003 -0.00005 -0.00016 0.00013 0.00006 0.00004 -0.00005 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00016 -0.00026 0.00010 0.00089 0.00056 0.00016 -0.00017 0.00014 0.00029 0.00031 0.00038 0.00053 0.00055 0.00030 0.00044 0.00047 0.00172 0.00185 0.00133 0.00150 0.00163 0.00112 0.00153 0.00166 0.00115 0.00049 0.00045 0.00041 0.00066 0.00062 0.00058 0.00061 0.00058 0.00054 0.00057 0.00062 0.00052 0.00067 0.00072 0.00062 0.00058 0.00064 0.00053 0.00071 0.00075 0.00068 0.00062 0.00066 0.00059 0.00051 0.00055 0.00048 -0.00004 -0.00008 -0.00016 0.00001 -0.00003 -0.00011 0.00004 0.00000 -0.00008 -0.00001 -0.00003 0.00001 0.00015 0.00013 0.00017 0.00000 -0.00002 0.00003 0.00026 0.00060 0.00032 0.00066 0.00044 0.00078 2.39867 2.62504 1.92327 1.92805 3.03071 2.98020 2.94024 2.94011 2.94110 2.94196 2.94262 2.89438 2.09097 2.08728 2.08703 2.08913 2.08543 2.08813 2.08834 2.08775 2.08609 2.08844 2.09112 2.09050 2.08695 2.09073 2.08781 2.09079 2.08846 2.13398 2.06681 2.08207 1.90639 1.94159 1.93667 1.89226 1.90185 1.88412 1.93158 1.94817 1.94473 1.87669 1.87739 1.88221 1.99476 1.91520 1.89809 1.91315 1.86062 1.87785 1.93934 1.95369 1.91594 1.88658 1.89189 1.87417 1.92222 1.96091 1.94090 1.87989 1.87316 1.88348 1.94986 1.95716 1.91346 1.88616 1.87796 1.87607 1.96264 1.95066 1.91416 1.88537 1.87113 1.87616 1.95601 1.91389 1.95584 1.87199 1.88687 1.87560 2.10802 2.15748 2.01765 -3.12395 0.02575 -0.01005 3.13965 2.92954 -1.26412 0.84139 0.84134 2.93087 -1.24680 -1.25662 0.83291 2.93842 2.93903 0.78205 -1.26774 -1.22576 2.90045 0.85065 0.82076 -1.33622 2.89717 -1.23652 0.87464 2.95415 2.95008 -1.22194 0.85757 0.89223 3.00340 -1.20028 3.00900 -1.17855 0.93476 -1.17446 0.92118 3.03449 0.87721 2.97285 -1.19703 -1.17362 0.94692 3.02937 2.97761 -1.18503 0.89742 0.95454 3.07509 -1.12565 0.94516 -1.17890 3.02539 3.06677 0.94272 -1.13618 -1.19652 2.96262 0.88372 -1.19739 3.00890 0.92759 2.96583 0.88893 -1.19238 0.94639 -1.13051 3.07137 1.22754 -1.92242 -2.89757 0.23566 -0.86993 2.26330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000019 0.006100 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.003174e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 29 30 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 1.2693 1.3891 1.0178 1.0203 1.6037 1.5772 1.5559 1.5558 1.5563 1.5568 1.5571 1.5316 1.1065 1.1046 1.1045 1.1055 1.1036 1.105 1.1051 1.1048 1.1039 1.1052 1.1066 1.1063 1.1044 1.1064 1.1049 1.1064 1.1052 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 29 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 29 30 30 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 5 5 122.2804 118.4198 119.282 109.2294 111.2508 110.9556 108.4259 108.964 107.9494 110.674 111.62 111.4313 107.5194 107.5695 107.8391 114.2937 109.7232 108.7499 109.6254 106.623 107.5744 111.11 111.9415 109.771 108.0961 108.3989 107.3844 110.1367 112.3466 111.2043 107.7092 107.3214 107.9232 111.7158 112.1404 109.6299 108.067 107.6011 107.4936 112.4599 111.757 109.6697 108.0213 107.2111 107.4979 112.07 109.6564 112.0629 107.2577 108.1085 107.4655 120.7712 123.6297 115.5972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 29 29 30 30 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 3 3 12 12 13 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 1 5 1 5 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 -179.04 1.4435 -0.5849 179.8986 167.842 -72.4452 48.1904 48.1835 167.8963 -71.4681 -72.0163 47.6965 168.3321 168.2959 44.7027 -72.7125 -70.3168 166.0901 48.6748 46.9384 -76.6548 165.9299 -70.8756 50.0872 169.2367 168.9894 -70.0478 49.1017 51.0859 172.0487 -68.8018 172.3704 -67.5614 53.5281 -67.3302 52.738 173.8275 50.2269 170.2952 -68.6153 -67.2845 54.2117 173.5311 170.5692 -67.9347 51.3847 54.6619 176.158 -64.5226 54.1555 -67.5414 173.3508 175.7128 54.0159 -65.0919 -68.5577 169.7454 50.6376 -68.6045 172.3986 53.1462 169.9209 50.9241 -68.3283 54.2243 -64.7725 175.9751 70.3179 -110.1811 -166.0364 13.4646 -49.8683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:8,9,10,6,7,5,11,4,3,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s4;s1s2s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256880 0.000000 3.216130 3.469121 0.000000 4.672778 4.720174 1.582881 0.000000 2.423726 2.474521 1.558837 2.561022 0.000000 3.141401 4.267978 1.537829 2.566394 2.515255 0.000000 3.647304 3.314278 1.540652 2.565004 2.524693 2.503820 0.000000 5.718747 5.907440 2.561423 1.541847 3.926018 2.993193 3.054217 0.000000 5.386610 4.766293 2.571193 1.543016 3.052601 3.928409 2.995325 2.502928 0.000000 5.026750 5.426798 2.570520 1.542171 2.983168 3.060856 3.927692 2.501262 2.503213 0.000000 1.220258 1.401390 2.552915 3.921146 1.509465 3.068645 2.916184 5.110583 4.374608 4.434649 0.000000 3.292692 2.587588 2.196440 2.681836 1.107695 3.471389 2.885874 4.157971 2.575792 3.133740 2.182186 0.000000 2.649083 3.266773 2.190370 2.858000 1.112235 2.676072 3.482316 4.237705 3.548562 2.672282 2.127433 1.767726 0.000000 4.018353 5.053253 2.195263 2.929005 3.481077 1.093485 2.683508 2.770405 4.306362 3.608829 3.978533 4.345846 3.740068 0.000000 3.584492 4.926215 2.196524 2.742723 2.866033 1.096008 3.472668 3.206241 4.211821 2.645140 3.609909 3.789075 2.585428 1.768399 0.000000 2.351601 3.876930 2.192138 3.527833 2.671183 1.101421 2.848768 4.056808 4.749370 3.978052 2.648324 3.746560 2.842333 1.766657 1.760327 0.000000 3.149534 2.985758 2.192226 3.527261 2.854978 2.674087 1.096278 3.985139 4.046777 4.749941 2.664081 3.404046 3.800620 2.840686 3.739201 2.587799 0.000000 4.082908 3.094869 2.200584 2.897497 2.723518 3.471183 1.092791 3.561639 2.734031 4.284984 3.114613 2.664774 3.788291 3.746734 4.349660 3.790705 1.769087 0.000000 4.597744 4.386565 2.189764 2.750141 3.490669 2.837053 1.097368 2.641639 3.234737 4.212596 3.976865 3.826347 4.343130 2.586109 3.784380 3.355089 1.759604 1.764766 0.000000 5.744569 6.329937 2.872387 2.196210 4.268967 2.705759 3.535830 1.094908 3.472142 2.714182 5.355151 4.729164 4.407885 2.278921 2.728517 3.772417 4.274757 4.270900 3.107818 0.000000 5.843958 5.841525 2.767425 2.196716 4.235275 3.265855 2.662349 1.095747 2.822710 3.473768 5.213419 4.455160 4.776997 2.839176 3.780904 4.202683 3.552325 3.143533 1.922554 1.766841 0.000000 6.706666 6.773370 3.525145 2.190057 4.741536 4.030171 4.005350 1.094801 2.692265 2.793691 6.033368 4.797166 4.974985 3.816646 4.091448 5.111761 4.996003 4.333509 3.552695 1.761980 1.765287 0.000000 5.028352 4.168830 2.782559 2.198392 2.660319 4.234422 3.270651 3.475203 1.095441 2.825247 3.924219 1.853593 3.151036 4.828570 4.495246 4.882293 4.186574 2.822517 3.810383 4.347917 3.799925 3.740582 0.000000 5.680231 4.809986 2.887117 2.197550 3.547567 4.273922 2.714648 2.712354 1.094288 3.471423 4.635679 3.087903 4.273839 4.478255 4.780058 5.032879 3.768527 2.239514 2.770625 3.765632 2.590626 2.933687 1.769694 0.000000 6.380959 5.797788 3.531378 2.188971 3.998223 4.744816 4.032603 2.795902 1.095359 2.686949 5.390426 3.468654 4.307466 5.053680 4.859629 5.651741 5.104335 3.778684 4.120968 3.760671 3.263586 2.538560 1.764143 1.760448 0.000000 4.818119 5.084005 2.908304 2.201990 2.718639 3.569123 4.289844 3.471220 2.710218 1.093632 4.163934 2.671485 2.210939 4.331898 3.151534 4.290745 5.045422 4.480056 4.797056 3.771354 4.349615 3.750766 2.593294 3.766554 2.916724 0.000000 6.121730 6.430894 3.529404 2.189636 4.027108 3.998285 4.743510 2.675208 2.810719 1.095182 5.503062 4.027050 3.724121 4.367055 3.533582 4.980400 5.651250 5.029447 4.859531 2.914107 3.726500 2.521446 3.285316 3.768337 2.551148 1.759555 0.000000 4.840346 5.692460 2.762353 2.194940 3.238176 2.657353 4.221373 2.830316 3.473762 1.096908 4.510847 3.705657 2.724839 3.191229 1.910783 3.527452 4.874493 4.800987 4.479014 2.603221 3.804863 3.274442 3.795323 4.346052 3.739910 1.768251 1.764178 0.000000 3.168394 1.002027 3.552580 4.576736 2.676750 4.640272 3.211137 5.763367 4.312355 5.412108 2.120392 2.407387 3.595901 5.359273 5.330754 4.453435 3.110078 2.670496 4.237466 6.345130 5.637346 6.534760 3.660152 4.237201 5.313126 5.066622 6.328135 5.858470 0.000000 2.489647 1.008470 4.313068 5.655057 3.400377 4.924060 4.008131 6.766819 5.740188 6.374165 2.089343 3.591706 4.114022 5.649789 5.619074 4.354109 3.447840 3.830351 5.025516 7.133909 6.627114 7.673610 5.162114 5.711681 6.783115 6.043541 7.397784 6.563993 1.706182 0.000000 1.8042918 0.6944845 0.6605539 -9.89690 -9.87763 -9.87651 -9.87451 -9.87405 -9.86355 -0.96495 -0.81856 -0.76693 -0.70090 -0.64763 -0.62865 -0.61291 -0.60191 -0.54614 -0.51985 -0.48082 -0.45381 -0.44035 -0.41678 -0.39698 -0.39213 -0.38529 -0.37972 -0.35672 -0.34246 -0.33866 -0.33368 -0.33192 -0.32065 -0.31362 -0.30273 -0.30185 -0.29930 -0.26547 -0.26518 -0.26459 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3.481214 5.604858 5.428554 4.637111 3.469572 2.955435 4.558899 6.548324 6.034536 6.695059 3.606877 4.552956 5.353470 4.731416 6.154114 5.713484 0.000000 2.531534 1.020350 4.414798 5.722554 3.409654 5.086071 4.147167 6.946182 5.831082 6.331137 2.078456 3.542793 4.074196 5.858275 5.742347 4.522073 3.619447 3.918077 5.184179 7.317977 6.915913 7.817336 5.186944 5.924256 6.855273 5.907942 7.355849 6.548699 1.758644 0.000000 1.7591621 0.6777093 0.6388567 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 26853 LenC2= 5287 LenP2D= 18427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.91D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.300467608622 -483.330130021836 -0.029662413214 -483.574861632298 -0.244731610462 -482.743344474963 0.831517157334 -483.596000687624 -0.852656212660 -483.686688516209 -0.090687828585 -483.687392815500 -0.000704299292 -483.687507526075 -0.000114710575 -483.687517330907 -0.000009804832 -483.687621218860 -0.000103887953 -483.687621550244 -0.000000331384 -483.687621524311 0.000000025933 -483.687621703184 -0.000000178873 -483.687621728613 -0.000000025429 -483.687621728960 -0.000000000347 -483.687621728975 -0.000000000015 -483.687621728988 -0.000000000013 -483.687621729 17 4.816898185335e+02 -2.520521860436e+03 8.576708553636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 402653184 MDV= 341775236 LenX= 341775236 LenY= 341752891 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.47700640e-01 -1.28459517e+00 1.35048262e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 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 1 0.030010437 0.060523643 -0.019286625 -0.007720027 0.003241130 0.000224046 -0.001149351 0.000466286 -0.000245376 -0.001809120 -0.001232448 0.001605766 -0.007391543 0.003350713 0.011674785 0.006074394 0.005753081 -0.004090152 0.000018278 0.000338226 -0.004697109 -0.000568274 0.001563027 -0.001785613 -0.001722560 -0.001206727 -0.000824748 -0.000533931 0.002202502 0.000564375 -0.009078611 -0.056660444 0.019636077 0.005257209 0.000171550 -0.003488549 0.002516378 -0.001911758 -0.004450265 -0.004795876 -0.000656671 -0.005881047 -0.000558112 0.003930527 0.002335444 0.001557443 -0.001208256 0.000174148 0.005235062 0.001462068 -0.001570645 0.001225294 -0.007565873 0.003013257 -0.001708164 -0.000022767 -0.003145847 -0.000013268 0.006143716 -0.001507867 -0.001287906 -0.003254219 -0.004034153 -0.005981292 -0.002109769 0.004042520 0.002057955 -0.002744873 0.004892975 -0.000025853 -0.004716435 -0.005096013 -0.006192788 0.000737115 0.003146810 0.004081228 -0.001902112 0.006104863 -0.006938988 -0.001631435 0.001052965 -0.000638139 0.004389637 0.000133952 -0.010418313 -0.011910012 0.005301363 0.010498438 0.004460579 -0.003799335 0.060523643 0.010591546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -483.696810636425 -483.696915781951 -0.000105145525 -483.696915278651 0.000000503300 -483.696916160895 -0.000000882244 -483.697119131995 -0.000202971100 -483.697119518249 -0.000000386254 -483.697119489529 0.000000028720 -483.697119644430 -0.000000154901 -483.697119679577 -0.000000035147 -483.697119680268 -0.000000000691 -483.697119680341 -0.000000000074 -483.697119680336 0.000000000005 -483.697119680 12 4.810931652783e+02 -2.502566722473e+03 8.491309799324e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 402653184 MDV= 341775236 LenX= 341775236 LenY= 341752891 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= 11026 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 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 -18.725934 -14.020168 -10.000648 -9.916598 -9.913439 -9.900490 -9.881460 -9.879144 -9.877386 -9.877175 -9.865280 -0.938258 -0.822771 -0.756765 -0.696071 -0.643256 -0.621573 -0.608293 -0.596955 -0.544632 -0.519496 -0.487195 -0.449581 -0.433528 -0.411365 -0.392638 -0.385615 -0.379412 -0.376356 -0.353049 -0.338881 -0.334309 -0.328898 -0.326056 -0.320063 -0.311812 -0.305831 -0.298631 -0.296898 -0.263262 -0.262897 -0.261829 -0.225710 -0.194005 -0.020320 0.045711 0.076527 0.092569 0.103625 0.107250 0.110063 0.111877 0.115971 0.122508 0.138578 0.141809 0.147336 0.148999 0.156151 0.158212 0.174995 0.176547 0.180330 0.189211 0.196034 0.199251 0.209944 0.222094 0.232623 0.241514 0.247419 0.251442 0.279680 0.287913 0.296707 0.300213 0.309950 0.329338 0.330573 0.334091 0.338306 0.351635 0.355078 0.376384 0.388764 0.414964 0.422238 0.424196 0.437154 0.437950 0.448914 0.458156 0.469713 0.495365 0.513258 0.527729 0.543290 0.563471 0.573365 0.584395 0.622671 0.670978 0.707202 0.707283 0.774352 0.811260 0.820149 0.862114 0.885047 0.905655 0.927386 0.958390 0.965398 0.985921 1.000819 1.017412 1.044250 1.071748 1.083234 1.104742 1.119633 1.124320 1.154705 1.177878 1.182323 1.198338 1.212467 1.231419 1.246134 1.250100 1.288035 1.321043 1.346207 1.380298 1.418948 1.457955 1.712121 22.426498 22.534528 22.614909 22.639412 22.642301 22.671606 22.681866 22.690058 22.703012 31.447335 41.569238 29.117582 22.046012 15.958160 15.961743 15.961636 15.955463 15.956340 15.956291 15.956278 15.955966 15.955739 2.479398 2.140746 1.299371 1.395921 1.404046 1.272896 1.376141 1.394424 1.544247 1.487412 1.369509 1.354809 1.084286 1.120067 0.976106 1.122783 1.000693 1.202348 1.246567 1.490214 1.432602 1.173896 1.067315 1.166216 1.167487 1.168792 1.183517 1.200440 1.364082 1.390046 1.347444 2.009652 2.331900 2.139581 1.210365 1.120643 1.216162 1.048985 1.046857 1.073009 1.076872 1.110146 1.110703 1.220568 1.375760 1.252002 1.345087 0.990467 0.893619 1.256619 1.158264 0.967843 1.119509 1.247461 1.128765 1.374884 1.326962 1.350322 1.553368 1.455397 1.180193 1.203053 1.530721 1.387914 1.423778 1.330569 1.751192 1.295472 1.791205 1.599723 1.543799 2.058265 1.896419 1.350365 2.460066 2.209072 2.095376 2.124783 2.365490 2.762846 2.238412 1.851444 2.770359 2.412709 2.255898 1.983544 2.009522 1.984329 1.967757 1.955820 2.010656 2.015302 2.159987 2.528380 2.832333 2.540272 2.815866 3.063198 3.139439 2.891152 3.158536 3.173763 3.048752 2.821964 2.948808 2.638955 2.711361 2.764039 2.696555 2.717910 2.747707 2.657789 2.685781 2.719511 2.698559 2.685550 2.739397 2.740156 2.748774 2.794172 2.997679 2.873555 3.010899 2.837012 3.234932 5.151347 57.412689 57.405377 57.391607 57.396509 57.396414 57.400868 57.391413 57.393357 57.384880 80.074345 105.844768 4.810931652783D+02 PT1485.800S Mon Dec 4 14:53:06 2017 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 O N 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 H -0.222094 -0.616755 0.400849 0.352192 -0.593018 -0.808922 -0.822415 -0.777971 -0.778599 -0.775900 0.182321 0.212022 0.249153 0.220230 0.209666 0.276922 0.243281 0.214873 0.222341 0.235293 0.213011 0.214929 0.208397 0.230461 0.220030 0.227466 0.216996 0.219011 0.302851 0.323381 0.00000 -9.90049 -9.88146 -9.87914 -9.87739 -9.87718 -9.86528 -0.93826 -0.82277 -0.75676 -0.69607 -0.64326 -0.62157 -0.60829 -0.59696 -0.54463 -0.51950 -0.48720 -0.44958 -0.43353 -0.41136 -0.39264 -0.38561 -0.37941 -0.37636 -0.35305 -0.33888 -0.33431 -0.32890 -0.32606 -0.32006 -0.31181 -0.30583 -0.29863 -0.29690 -0.26326 -0.26290 -0.26183 -0.22571 -0.19400 -0.02032 0.04571 0.07653 0.09257 0.10362 0.10725 0.11006 0.11188 0.11597 0.12251 0.13858 0.14181 0.14734 0.14900 0.15615 0.15821 0.17500 0.17655 0.18033 0.18921 0.19603 0.19925 0.20994 0.22209 0.23262 0.24151 0.24742 0.25144 0.27968 0.28791 0.29671 0.30021 0.30995 0.32934 0.33057 0.33409 0.33831 0.35164 0.35508 0.37638 0.38876 0.41496 0.42224 0.42420 0.43715 0.43795 0.44891 0.45816 0.46971 0.49537 0.51326 0.52773 0.54329 0.56347 0.57336 0.58439 0.62267 0.67098 0.70720 0.70728 0.77435 0.81126 0.82015 0.86211 0.88505 0.90566 0.92739 0.95839 0.96540 0.98592 1.00082 1.01741 1.04425 1.07175 1.08323 1.10474 1.11963 1.12432 1.15471 1.17788 1.18232 1.19834 1.21247 1.23142 1.24613 1.25010 1.28804 1.32104 1.34621 1.38030 1.41895 1.45796 1.71212 22.42650 22.53453 22.61491 22.63941 22.64230 22.67161 22.68187 22.69006 22.70301 31.44734 41.56924 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 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13251 0.85920 0.97220 0.85359 1.21948 1.12375 1.03675 0.38956 0.32393 0.35150 1.15917 0.83126 0.82900 0.72193 1.00708 0.98545 1.14045 0.25289 0.20274 0.48240 1.17447 0.81399 0.72606 0.51762 0.82945 0.86252 0.83703 -0.00349 -0.07652 -0.05778 1.17446 0.81401 0.72561 0.49977 0.84216 0.84537 0.84751 0.01947 -0.04683 -0.03727 1.17427 0.81410 0.72387 0.67532 0.85260 0.93464 0.88932 0.08299 0.26750 0.15501 1.17423 0.81423 0.72050 0.73648 0.94351 0.86591 0.90284 0.26178 0.15279 0.21693 1.17424 0.81424 0.72122 0.73656 0.92187 0.89194 0.89395 0.24737 0.18950 0.20343 1.17426 0.81424 0.72291 0.72150 0.88362 0.92017 0.89705 0.19017 0.23801 0.19351 1.17427 0.81424 0.72314 0.71733 0.91048 0.87535 0.91367 0.24275 0.15293 0.23160 1.17426 0.81424 0.72296 0.71910 0.91540 0.90286 0.88324 0.22649 0.21242 0.18244 1.17462 0.81396 0.79166 0.26859 0.89007 0.81444 0.74517 0.13894 0.02838 0.14001 0.51571 0.28597 0.51073 0.24099 0.51344 0.26979 0.51317 0.28440 0.50593 0.21567 0.51108 0.24849 0.51429 0.27035 0.51268 0.27195 0.51314 0.25393 0.51299 0.27514 0.51100 0.28165 0.51402 0.28416 0.51331 0.25632 0.51081 0.27668 0.51448 0.26175 0.51079 0.27887 0.51229 0.27019 0.49420 0.19434 0.48849 0.18071 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 O N 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 H -0.262494 -0.612375 0.376638 0.315738 -0.569622 -0.789211 -0.794314 -0.755446 -0.755753 -0.753422 0.194157 0.198323 0.248285 0.216774 0.202429 0.278392 0.240435 0.215362 0.215373 0.232935 0.211872 0.207345 0.201813 0.230374 0.212512 0.223765 0.210339 0.217518 0.311459 0.330798 0.00000 -5.49438376e-01 -1.32377180e+00 5.58163023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3965 -3.3647 1.4187 3.9095 -73.2422 -68.9610 -70.7504 -11.2984 3.1475 -0.3420 -2.2577 2.0235 0.2341 -11.2984 3.1475 -0.3420 26.2682 -2.0654 12.1637 15.5315 -35.4755 13.0748 7.4950 1.0084 10.3697 -0.4628 -1659.9017 -517.5209 -491.1170 -101.9063 15.8733 -14.9724 18.3301 21.0360 22.0626 -361.2117 -377.8328 -171.3204 11.4830 20.9534 10.1476 0 -483.6971197 6.17E-9 3.457E-5 -1.6785232,1.5044482,0.174075,-8.4000623,2.3400786,-0.2542555 C01 [X(C9H19N1O1)] -0.5494384 -1.3237718 0.558163 @ -0.000029796 0.000061723 -0.000049513 0.000073826 -0.000043810 -0.000009806 0.000066975 -0.000015706 0.000050606 0.000000160 -0.000008261 0.000001224 -0.000180157 0.000027429 -0.000004970 0.000001481 -0.000011613 -0.000017235 0.000010286 -0.000012646 -0.000030308 -0.000016559 0.000040094 -0.000022875 -0.000012100 -0.000048799 -0.000032706 0.000011560 0.000014301 0.000028707 0.000085734 -0.000087579 0.000092186 0.000034092 -0.000005664 -0.000029186 0.000029418 0.000001078 -0.000017922 0.000029380 0.000018619 0.000028737 -0.000000042 0.000000173 0.000004657 0.000003422 -0.000003024 -0.000003300 -0.000013514 -0.000002533 0.000016978 -0.000012307 0.000006735 -0.000021289 0.000016223 -0.000010296 0.000015980 -0.000003978 -0.000024027 0.000002859 -0.000001688 0.000004856 0.000019015 0.000010825 0.000011761 -0.000018949 -0.000011120 0.000017284 -0.000006894 -0.000006720 0.000019271 0.000035811 0.000011322 -0.000006419 -0.000006266 -0.000017345 0.000009820 -0.000023397 0.000019162 0.000006649 -0.000005418 -0.000006053 -0.000010207 -0.000000965 -0.000023123 0.000029564 -0.000017468 -0.000069364 0.000021224 0.000021707 138.1024 AuxInfo=1/0/N:8,9,10,6,7,5,11,4,3,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s4;s1s2s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000222560 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,11,4,3,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s4;s1s2s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7022.inp" -scrdir="/scratch/" chk=000222560-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222560 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 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 (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| 0.000487 0.000113 0.041490 0.011778 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.350278e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.6454246990 148 340 148 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 138.1024 AuxInfo=1/0/N:8,9,10,6,7,5,11,4,3,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s4;s1s2s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311913 0.000000 3.236367 3.551110 0.000000 4.735625 4.764810 1.603749 0.000000 2.471852 2.472608 1.577188 2.593387 0.000000 3.177153 4.398410 1.555900 2.608000 2.541579 0.000000 3.583868 3.440372 1.555809 2.603322 2.550080 2.516616 0.000000 5.757035 6.053894 2.599343 1.556333 3.964928 2.964839 3.204211 0.000000 5.513030 4.855050 2.614452 1.556776 3.206991 3.976931 2.974637 2.510863 0.000000 5.136195 5.351078 2.611824 1.557142 2.947598 3.218212 3.973026 2.511963 2.516641 0.000000 1.269286 1.389136 2.611671 3.983012 1.531569 3.166162 2.944244 5.204956 4.498261 4.456903 0.000000 3.336649 2.526464 2.211296 2.698204 1.106519 3.494873 2.928367 4.217774 2.763312 3.003004 2.169905 0.000000 2.701913 3.220658 2.197170 2.915378 1.104568 2.666424 3.491070 4.234822 3.772281 2.693979 2.129245 1.783969 0.000000 4.049233 5.218686 2.208719 2.951716 3.512907 1.104451 2.693802 2.728310 4.282067 3.780913 4.086753 4.372733 3.740422 0.000000 3.655515 5.018870 2.220009 2.796901 2.886505 1.105518 3.499056 3.130248 4.306642 2.848531 3.701938 3.803870 2.575016 1.788992 0.000000 2.362165 4.009413 2.190963 3.558800 2.678896 1.103572 2.821205 4.038653 4.793873 4.116228 2.734688 3.752491 2.810604 1.790835 1.780190 0.000000 3.006753 3.136426 2.196656 3.563496 2.846889 2.671721 1.105013 4.125853 4.043093 4.795718 2.657710 3.419366 3.757065 2.863134 3.741667 2.531896 0.000000 4.026168 3.182746 2.224687 2.935878 2.759743 3.499645 1.105113 3.743318 2.717774 4.282487 3.120072 2.723383 3.822343 3.767891 4.391642 3.779540 1.784728 0.000000 4.529275 4.525272 2.210110 2.804599 3.525832 2.840563 1.104818 2.838562 3.172462 4.307224 4.015118 3.883042 4.363940 2.574106 3.810583 3.317331 1.780068 1.787001 0.000000 5.768900 6.468688 2.919027 2.216363 4.263334 2.691641 3.731709 1.103941 3.490176 2.724482 5.435518 4.732131 4.321387 2.325431 2.601820 3.771739 4.466472 4.477029 3.388027 0.000000 5.882308 6.098332 2.819513 2.222628 4.330762 3.185925 2.857631 1.105180 2.840934 3.500275 5.359241 4.604970 4.811477 2.685023 3.659070 4.141529 3.735456 3.412689 2.152512 1.787976 0.000000 6.755270 6.884331 3.559095 2.191771 4.774515 4.028649 4.134410 1.106593 2.665185 2.776688 6.115431 4.840706 4.986359 3.805240 4.055190 5.114817 5.126276 4.489352 3.728609 1.783827 1.783600 0.000000 5.211723 4.200790 2.844182 2.227835 2.866697 4.342986 3.199623 3.502323 1.106261 2.858048 4.061333 2.092081 3.481428 4.858841 4.675105 4.985754 4.138899 2.692323 3.702694 4.388794 3.837922 3.725841 0.000000 5.805150 5.028307 2.940252 2.217636 3.754071 4.277513 2.712326 2.719085 1.104419 3.494381 4.813882 3.380365 4.509654 4.379644 4.821777 5.038565 3.787400 2.310011 2.663329 3.786489 2.601752 2.909385 1.788720 0.000000 6.510790 5.864080 3.569973 2.192518 4.126145 4.789470 4.038432 2.781105 1.106382 2.667121 5.502511 3.617666 4.511252 5.031853 4.943979 5.695960 5.121493 3.793651 4.099672 3.745595 3.265580 2.476422 1.781069 1.782865 0.000000 4.966687 4.919382 2.950679 2.222223 2.686056 3.763003 4.287136 3.493581 2.732930 1.104862 4.166218 2.479273 2.327490 4.521962 3.429641 4.469755 5.044014 4.403861 4.838893 3.794308 4.389021 3.740810 2.629885 3.801979 2.914270 0.000000 6.240557 6.358738 3.567166 2.192699 4.012332 4.140909 4.785623 2.663436 2.784867 1.106423 5.535095 3.925843 3.775049 4.522162 3.721758 5.113814 5.699427 5.025081 4.948877 2.912780 3.721373 2.468561 3.279765 3.745068 2.477736 1.780510 0.000000 4.954407 5.634694 2.826346 2.222377 3.166214 2.869289 4.324818 2.844619 3.503134 1.105180 4.535183 3.542521 2.630561 3.460810 2.160342 3.718251 4.979014 4.851247 4.648821 2.610516 3.840436 3.263578 3.852046 4.386542 3.725366 1.789191 1.783142 0.000000 3.236272 1.017769 3.686972 4.627823 2.646287 4.819939 3.509142 5.982726 4.400384 5.240714 2.115583 2.265699 3.481215 5.604858 5.428554 4.637112 3.469572 2.955436 4.558900 6.548324 6.034536 6.695060 3.606878 4.552957 5.353471 4.731416 6.154115 5.713484 0.000000 2.531534 1.020349 4.414798 5.722554 3.409654 5.086071 4.147167 6.946182 5.831082 6.331137 2.078456 3.542793 4.074196 5.858275 5.742347 4.522074 3.619447 3.918078 5.184179 7.317976 6.915913 7.817335 5.186944 5.924256 6.855273 5.907941 7.355849 6.548699 1.758644 0.000000 C9H19NO 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 0 138.1024 AuxInfo=1/0/N:8,9,10,6,7,5,11,4,3,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s4;s1s2s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7591618 0.6777092 0.6388566 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= 26853 LenC2= 5287 LenP2D= 18427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.91D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.316431376279 -483.289280278707 0.027151097572 -483.545616887783 -0.256336609076 -483.328894775200 0.216722112583 -483.668209677630 -0.339314902430 -483.695421490991 -0.027211813361 -483.696819600625 -0.001398109634 -483.696952046307 -0.000132445682 -483.696975491055 -0.000023444748 -483.697085198058 -0.000109707003 -483.697085406651 -0.000000208593 -483.697085398727 0.000000007924 -483.697085546153 -0.000000147426 -483.697085570847 -0.000000024694 -483.697085571065 -0.000000000217 -483.697085571098 -0.000000000034 -483.697085571091 0.000000000007 -483.697085571 17 4.810933197517e+02 -2.502566768327e+03 8.491309383053e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 402653184 MDV= 341774984 LenX= 341774984 LenY= 341752639 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454394. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.92D-15 1.08D-09 XBig12= 1.29D+02 6.38D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.92D-15 1.08D-09 XBig12= 2.94D+01 1.21D+00. 90 vectors produced by pass 2 Test12= 4.92D-15 1.08D-09 XBig12= 4.28D-02 2.39D-02. 90 vectors produced by pass 3 Test12= 4.92D-15 1.08D-09 XBig12= 1.79D-05 5.20D-04. 35 vectors produced by pass 4 Test12= 4.92D-15 1.08D-09 XBig12= 6.28D-10 2.45D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.08D-09 XBig12= 1.78D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 398 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.920 1.061 106.840 -2.696 -2.065 93.075 176.234 -4.274 196.382 -3.428 -6.993 150.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1234.700S Mon Dec 4 14:58:23 2017 -18.72594 -14.02017 -10.00065 -9.91659 -9.91345 -9.90048 -9.88146 -9.87915 -9.87738 -9.87717 -9.86527 -0.93826 -0.82277 -0.75677 -0.69607 -0.64326 -0.62158 -0.60829 -0.59695 -0.54463 -0.51950 -0.48720 -0.44958 -0.43353 -0.41136 -0.39265 -0.38561 -0.37941 -0.37636 -0.35305 -0.33888 -0.33431 -0.32890 -0.32605 -0.32006 -0.31180 -0.30583 -0.29863 -0.29690 -0.26326 -0.26289 -0.26183 -0.22571 -0.19400 -0.02032 0.04571 0.07653 0.09257 0.10362 0.10725 0.11007 0.11187 0.11597 0.12251 0.13858 0.14181 0.14733 0.14900 0.15616 0.15820 0.17499 0.17655 0.18034 0.18922 0.19604 0.19925 0.20995 0.22209 0.23263 0.24152 0.24742 0.25143 0.27967 0.28792 0.29671 0.30021 0.30995 0.32934 0.33056 0.33409 0.33831 0.35164 0.35508 0.37637 0.38876 0.41497 0.42224 0.42419 0.43716 0.43795 0.44891 0.45815 0.46971 0.49537 0.51324 0.52775 0.54329 0.56352 0.57333 0.58440 0.62267 0.67100 0.70723 0.70729 0.77435 0.81125 0.82016 0.86212 0.88504 0.90566 0.92739 0.95839 0.96540 0.98592 1.00082 1.01742 1.04425 1.07175 1.08324 1.10473 1.11963 1.12432 1.15471 1.17787 1.18232 1.19835 1.21247 1.23142 1.24613 1.25011 1.28801 1.32102 1.34620 1.38030 1.41895 1.45793 1.71212 22.42650 22.53453 22.61491 22.63941 22.64230 22.67161 22.68187 22.69006 22.70301 31.44733 41.56923 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 O N 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 H -0.262455 -0.612366 0.376362 0.316014 -0.569495 -0.789014 -0.794202 -0.755396 -0.755883 -0.753495 0.194056 0.198292 0.248289 0.216745 0.202385 0.278366 0.240380 0.215310 0.215351 0.232917 0.211861 0.207346 0.201832 0.230381 0.212536 0.223768 0.210314 0.217532 0.311454 0.330817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.262455 0.029905 0.376362 0.316014 -0.122914 -0.091519 -0.123162 -0.103272 -0.111134 -0.101882 0.194056 0.00000 5.09083664e-01 -1.43413392e+00 2.24990670e-01 1.19919551e+02 1.06067862e+00 1.06839617e+02 -2.69648474e+00 -2.06504263e+00 9.30751442e+01 -21.9086 -7.6264 0.0003 0.0004 0.0005 2.5951 39.2124 76.5780 109.2782 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 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 38.8559 76.3458 109.2597 150.5837 203.5369 224.6076 241.4485 245.8895 262.0074 277.7050 300.2217 312.3485 344.9906 359.8453 369.0383 377.4931 409.8687 456.1017 463.0804 474.4264 499.5087 536.2283 579.2223 648.7749 726.6654 785.8837 847.9538 888.0271 903.4919 920.2847 924.3279 934.5564 941.3507 954.6584 995.7613 1021.1751 1023.0900 1049.8925 1126.5121 1153.5591 1184.4863 1210.3149 1229.4507 1232.4614 1258.4328 1293.7903 1347.6911 1373.6554 1377.1793 1385.9949 1393.8138 1410.1806 1450.0110 1459.8353 1461.7345 1468.5459 1470.5524 1480.0451 1486.3462 1489.1157 1490.5103 1500.4840 1501.2488 1589.7628 1634.0278 2970.8361 2974.4584 2977.7256 2979.6910 2983.8246 2996.1983 3057.1139 3061.2408 3065.5183 3068.7269 3071.0221 3072.8783 3075.7170 3076.4231 3079.5963 3084.0207 3089.1544 3515.2415 3674.0419 4.8907 3.0139 2.6632 3.4828 1.0830 1.8449 1.5202 1.1178 1.3068 1.2376 2.1560 2.0834 1.9430 2.2401 2.2168 2.1923 2.1573 2.6908 2.3251 1.9665 1.2446 2.4158 2.0053 1.7900 3.2161 3.2646 2.5168 2.5581 1.9799 1.6578 1.6939 1.3667 1.2678 1.9865 1.3278 1.3727 1.4162 1.6132 1.8256 1.9066 2.6157 2.3117 2.4869 3.1600 2.2468 1.4718 2.8244 1.2132 1.2209 1.1896 1.2074 1.1943 1.1042 1.0543 1.0475 1.0556 1.0483 1.0536 1.0523 1.0549 1.0548 1.0596 1.0537 1.5686 2.8269 1.0357 1.0356 1.0357 1.0358 1.0373 1.0592 1.0990 1.0993 1.1004 1.0985 1.0986 1.0994 1.0989 1.0982 1.0980 1.0988 1.0990 1.0448 1.1040 0.0044 0.0104 0.0187 0.0465 0.0264 0.0548 0.0522 0.0398 0.0529 0.0562 0.1145 0.1198 0.1362 0.1709 0.1779 0.1841 0.2135 0.3298 0.2938 0.2608 0.1830 0.4093 0.3964 0.4439 1.0006 1.1879 1.0662 1.1885 0.9522 0.8272 0.8527 0.7033 0.6619 1.0667 0.7757 0.8434 0.8734 1.0477 1.3650 1.4948 2.1622 1.9952 2.2148 2.8281 2.0964 1.4515 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