Gaussian 09 GINC-KIMIK2077 CBGUSER 000231703 EM64L-G09RevD.01 21-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 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,9,7,8,6,5,3,4,10,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s8;s1s2s4;s7;s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23639.inp" -scrdir="/scratch/" chk=000231703.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 000231703 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 10 32 33 4 5 13 14 7 10 15 6 16 17 8 18 19 11 20 21 9 22 23 12 24 25 26 27 28 29 30 31 1.2207 1.3954 1.0075 1.0008 1.5382 1.5345 1.1089 1.1061 1.5395 1.5283 1.1245 1.5341 1.1086 1.1081 1.5346 1.1071 1.107 1.5254 1.1095 1.1066 1.5351 1.1072 1.1073 1.5271 1.1076 1.1075 1.0974 1.0976 1.0957 1.0961 1.096 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 10 32 4 4 4 5 5 13 3 3 3 7 7 10 3 3 3 6 6 16 5 5 5 8 8 18 4 4 4 11 11 20 6 6 6 9 9 22 8 8 8 12 12 24 1 1 2 7 7 7 26 26 27 9 9 9 29 29 30 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 11 11 11 11 11 11 12 12 12 12 12 12 32 33 33 5 13 14 13 14 14 7 10 15 10 15 15 6 16 17 16 17 17 8 18 19 18 19 19 11 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 2 4 4 26 27 28 27 28 28 29 30 31 30 31 31 119.7645 123.4245 116.8035 111.9949 108.9309 110.6419 109.5075 110.0115 105.5398 111.3206 111.3193 108.4596 111.4863 108.2222 105.7851 111.3781 110.1704 109.9761 109.9099 109.9671 105.2642 111.2723 109.9674 109.9756 109.8024 109.8022 105.8796 112.1615 108.8452 110.6047 109.4722 109.9483 105.5858 111.511 109.9785 109.9808 109.8048 109.8127 105.5843 111.6654 109.8811 109.8844 109.6888 109.6896 105.8663 118.9302 123.1326 117.9371 111.7543 111.9564 111.307 106.7569 107.4113 107.3821 111.6137 111.6162 111.2184 107.3077 107.4228 107.4302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 32 32 33 33 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 10 10 10 15 15 15 3 3 7 7 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 1 4 1 4 7 10 15 7 10 15 7 10 15 6 16 17 6 16 17 6 16 17 11 20 21 11 20 21 11 20 21 1 2 1 2 1 2 8 18 19 8 18 19 8 18 19 9 22 23 9 22 23 9 22 23 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 29 30 31 29 30 31 29 30 31 -0.423 179.5142 -179.3873 0.5499 175.1824 -59.7604 56.2242 53.8989 178.956 -65.0593 -61.6868 63.3703 179.355 -177.9303 59.8345 -55.7572 -56.9798 -179.215 65.1934 58.5834 -63.6517 -179.2434 -176.9898 -55.7014 59.8693 58.0465 179.3349 -65.0944 -57.8898 63.3986 178.9693 116.0448 -63.8896 -118.9908 61.0748 -1.5711 178.4945 -179.7867 58.326 -57.894 -57.4013 -179.2886 64.4914 58.0349 -63.8524 179.9277 179.9828 -57.9586 57.9125 -58.0341 64.0245 179.8956 57.9894 -179.952 -64.0808 57.2737 -62.4335 177.3696 -63.6538 176.639 56.4421 -179.2166 61.0761 -59.1207 179.9804 58.0322 -58.0682 57.8216 -64.1266 179.773 -57.8524 -179.8006 64.0989 -60.0423 60.0377 -179.9967 62.0166 -177.9034 -57.9379 177.8942 -62.0257 57.9398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 5927 LenP2D= 19550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.43D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00257 0.00284 0.00301 0.00308 0.00310 0.00316 0.00395 0.00409 0.01618 0.01748 0.03304 0.03405 0.03411 0.03427 0.03456 0.03481 0.03786 0.03851 0.04652 0.04728 0.04767 0.04773 0.04775 0.04805 0.04878 0.05480 0.05527 0.05555 0.05576 0.05607 0.08371 0.08395 0.08413 0.08436 0.08490 0.08620 0.12242 0.12251 0.12272 0.12281 0.12315 0.12405 0.13930 0.14463 0.15939 0.16000 0.16001 0.16013 0.16043 0.16075 0.16123 0.17874 0.21244 0.21891 0.21900 0.21918 0.22073 0.22755 0.23256 0.25900 0.28266 0.28610 0.28966 0.28982 0.29028 0.29420 0.29536 0.30022 0.31251 0.32341 0.32692 0.32726 0.32806 0.32829 0.32860 0.32871 0.32895 0.32903 0.32922 0.32975 0.33232 0.33725 0.34004 0.34040 0.34123 0.34142 0.34200 0.34925 0.43918 0.46434 0.48006 0.78593 RFO step: Lambda=-2.41619184D-08. 1 2 0.00080885 0.00000065 0.00000052 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.39448 2.62563 1.92689 1.92438 2.93908 2.91873 2.09678 2.10054 2.94081 2.91015 2.09202 2.91986 2.09515 2.09610 2.92027 2.09869 2.09898 2.91621 2.09505 2.09823 2.92111 2.09767 2.09778 2.91785 2.09649 2.09649 2.08908 2.08827 2.08876 2.09089 2.09094 2.08944 2.06820 2.13367 2.08129 1.99130 1.88294 1.91946 1.90688 1.90975 1.84785 1.94390 1.95761 1.89302 1.95045 1.89084 1.82196 1.97108 1.91176 1.90600 1.90914 1.91099 1.85101 1.97571 1.90947 1.90848 1.90659 1.90588 1.85373 1.98520 1.88187 1.91530 1.91207 1.91438 1.84991 1.97802 1.90815 1.90774 1.90643 1.90658 1.85272 1.97175 1.90546 1.90522 1.91148 1.91199 1.85421 2.11388 2.14774 2.02155 1.93573 1.94407 1.93785 1.87408 1.88541 1.88411 1.93669 1.93691 1.94724 1.87727 1.88127 1.88164 -0.00164 -3.13850 -3.13544 0.01088 3.09436 -0.98799 1.01505 0.97213 -3.11022 -1.10718 -1.03555 1.16529 -3.11485 -3.09962 1.05114 -0.96898 -0.99067 -3.12309 1.13997 1.02503 -1.10739 -3.12751 -3.08174 -0.95764 1.04971 0.99667 3.12076 -1.15508 -1.00113 1.12296 3.13031 2.06578 -1.08064 -2.02013 1.11664 0.01977 -3.12665 -3.13528 1.01724 -1.00625 -1.00138 -3.13205 1.12764 1.02007 -1.11060 -3.13409 -3.13924 -1.00816 1.01296 -1.00697 1.12411 -3.13794 1.01346 -3.13864 -1.11751 1.01484 -1.07147 3.11130 -1.09240 3.10448 1.00406 -3.11610 1.08078 -1.01964 -3.13786 1.01398 -1.00604 1.01329 -1.11806 -3.13807 -1.00623 -3.13758 1.12559 -1.04539 1.04085 3.13963 1.08258 -3.11437 -1.01558 3.10977 -1.08717 1.01161 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 -0.00003 -0.00012 0.00003 0.00001 -0.00002 0.00005 0.00027 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00021 0.00016 -0.00010 -0.00004 0.00014 0.00005 -0.00001 -0.00004 0.00015 0.00026 -0.00009 -0.00026 -0.00011 0.00002 -0.00001 -0.00005 -0.00007 0.00004 -0.00002 0.00011 -0.00009 0.00002 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00008 -0.00010 0.00010 -0.00007 0.00016 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00008 -0.00007 -0.00002 -0.00002 -0.00014 0.00005 0.00005 0.00009 0.00000 0.00000 -0.00004 -0.00002 0.00003 0.00003 -0.00015 0.00032 0.00013 0.00060 -0.00010 -0.00012 0.00000 -0.00008 -0.00009 0.00002 -0.00008 -0.00010 0.00002 -0.00002 -0.00003 -0.00010 -0.00010 -0.00011 -0.00018 -0.00012 -0.00013 -0.00020 -0.00010 -0.00003 0.00007 -0.00036 -0.00029 -0.00020 -0.00018 -0.00011 -0.00001 0.00180 0.00132 0.00201 0.00153 0.00177 0.00129 -0.00006 -0.00005 -0.00008 -0.00011 -0.00010 -0.00012 0.00004 0.00005 0.00003 0.00014 0.00011 0.00015 0.00013 0.00010 0.00014 0.00014 0.00011 0.00016 -0.00078 -0.00082 -0.00082 -0.00075 -0.00079 -0.00079 -0.00096 -0.00100 -0.00100 0.00009 0.00010 0.00007 0.00012 0.00013 0.00010 0.00007 0.00008 0.00005 0.00016 0.00013 0.00014 0.00013 0.00010 0.00011 0.00018 0.00015 0.00017 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00009 0.00006 -0.00006 0.00003 0.00013 -0.00004 -0.00001 -0.00004 0.00006 0.00003 0.00010 -0.00014 0.00006 -0.00010 0.00006 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00003 -0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00009 0.00010 -0.00005 -0.00004 0.00021 0.00009 0.00005 0.00029 0.00017 0.00012 0.00025 0.00013 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-0.00008 0.00005 -0.00008 -0.00007 0.00003 -0.00003 0.00011 -0.00006 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00006 -0.00006 0.00008 -0.00008 0.00016 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00008 0.00004 -0.00012 -0.00002 -0.00003 -0.00013 0.00002 0.00006 0.00010 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00042 0.00007 0.00056 0.00011 -0.00002 0.00004 0.00021 0.00007 0.00014 0.00017 0.00003 0.00010 -0.00007 -0.00008 -0.00013 -0.00018 -0.00019 -0.00024 -0.00029 -0.00030 -0.00034 -0.00016 -0.00012 0.00000 -0.00040 -0.00036 -0.00024 -0.00006 -0.00001 0.00010 0.00218 0.00169 0.00238 0.00188 0.00207 0.00158 -0.00023 -0.00022 -0.00023 -0.00029 -0.00028 -0.00029 -0.00016 -0.00014 -0.00016 0.00011 0.00009 0.00013 0.00009 0.00006 0.00010 0.00011 0.00008 0.00012 -0.00121 -0.00121 -0.00124 -0.00118 -0.00118 -0.00120 -0.00136 -0.00136 -0.00139 0.00009 0.00010 0.00007 0.00011 0.00012 0.00009 0.00008 0.00009 0.00006 0.00021 0.00017 0.00020 0.00019 0.00015 0.00017 0.00025 0.00020 0.00023 2.39442 2.62564 1.92686 1.92435 2.93895 2.91879 2.09678 2.10054 2.94087 2.91036 2.09205 2.91985 2.09513 2.09609 2.92029 2.09868 2.09898 2.91622 2.09505 2.09820 2.92113 2.09766 2.09777 2.91786 2.09648 2.09648 2.08906 2.08823 2.08875 2.09088 2.09093 2.08942 2.06829 2.13336 2.08150 1.99114 1.88293 1.91973 1.90690 1.90972 1.84777 1.94412 1.95790 1.89303 1.95005 1.89079 1.82188 1.97113 1.91167 1.90593 1.90917 1.91096 1.85113 1.97565 1.90947 1.90851 1.90662 1.90589 1.85373 1.98519 1.88181 1.91523 1.91215 1.91429 1.85006 1.97801 1.90815 1.90775 1.90642 1.90658 1.85275 1.97174 1.90545 1.90521 1.91149 1.91199 1.85425 2.11396 2.14778 2.02143 1.93571 1.94404 1.93772 1.87411 1.88547 1.88422 1.93667 1.93689 1.94723 1.87726 1.88130 1.88168 -0.00169 -3.13808 -3.13537 0.01143 3.09447 -0.98801 1.01510 0.97234 -3.11015 -1.10704 -1.03538 1.16533 -3.11475 -3.09970 1.05106 -0.96911 -0.99085 -3.12329 1.13973 1.02475 -1.10769 -3.12785 -3.08190 -0.95776 1.04971 0.99626 3.12040 -1.15532 -1.00119 1.12295 3.13041 2.06796 -1.07895 -2.01775 1.11853 0.02184 -3.12507 -3.13551 1.01702 -1.00649 -1.00167 -3.13233 1.12735 1.01991 -1.11074 -3.13425 -3.13913 -1.00808 1.01309 -1.00688 1.12417 -3.13784 1.01357 -3.13856 -1.11740 1.01363 -1.07268 3.11007 -1.09358 3.10330 1.00286 -3.11747 1.07941 -1.02103 -3.13777 1.01408 -1.00597 1.01340 -1.11794 -3.13798 -1.00615 -3.13749 1.12565 -1.04518 1.04102 3.13983 1.08277 -3.11422 -1.01541 3.11002 -1.08697 1.01184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.006328 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.156555e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 10 32 33 4 5 13 14 7 10 15 6 16 17 8 18 19 11 20 21 9 22 23 12 24 25 26 27 28 29 30 31 1.2671 1.3894 1.0197 1.0183 1.5553 1.5445 1.1096 1.1116 1.5562 1.54 1.107 1.5451 1.1087 1.1092 1.5453 1.1106 1.1107 1.5432 1.1087 1.1103 1.5458 1.11 1.1101 1.5441 1.1094 1.1094 1.1055 1.1051 1.1053 1.1064 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 10 32 4 4 4 5 5 13 3 3 3 7 7 10 3 3 3 6 6 16 5 5 5 8 8 18 4 4 4 11 11 20 6 6 6 9 9 22 8 8 8 12 12 24 1 1 2 7 7 7 26 26 27 9 9 9 29 29 30 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 11 11 11 11 11 11 12 12 12 12 12 12 32 33 33 5 13 14 13 14 14 7 10 15 10 15 15 6 16 17 16 17 17 8 18 19 18 19 19 11 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 2 4 4 26 27 28 27 28 28 29 30 31 30 31 31 118.4993 122.2503 119.2489 114.0928 107.8844 109.9769 109.2565 109.4206 105.8738 111.3775 112.1628 108.4622 111.7525 108.3373 104.3905 112.9348 109.5356 109.2056 109.3856 109.4914 106.0553 113.1998 109.4048 109.3477 109.2398 109.1988 106.211 113.7435 107.8234 109.7384 109.5535 109.6857 105.9919 113.3324 109.329 109.3056 109.2304 109.2391 106.1532 112.9731 109.1751 109.1612 109.5199 109.549 106.2384 121.1166 123.0566 115.8263 110.9094 111.3868 111.0307 107.3769 108.0258 107.9518 110.9642 110.9767 111.5688 107.5599 107.7888 107.8102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 32 32 33 33 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 10 10 10 15 15 15 3 3 7 7 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 24 24 24 25 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 1 4 1 4 7 10 15 7 10 15 7 10 15 6 16 17 6 16 17 6 16 17 11 20 21 11 20 21 11 20 21 1 2 1 2 1 2 8 18 19 8 18 19 8 18 19 9 22 23 9 22 23 9 22 23 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 29 30 31 29 30 31 29 30 -0.0937 -179.823 -179.6475 0.6232 177.2936 -56.6076 58.1582 55.6987 -178.2026 -63.4367 -59.3324 66.7663 -178.4678 -177.5953 60.2257 -55.5185 -56.7611 -178.9402 65.3157 58.7301 -63.4489 -179.1931 -176.5706 -54.8689 60.1437 57.1048 178.8065 -66.1809 -57.3607 64.341 179.3536 118.3606 -61.9159 -115.7446 63.9788 1.1325 -179.144 -179.6382 58.2834 -57.6541 -57.3751 -179.4535 64.609 58.4456 -63.6327 -179.5703 -179.8654 -57.7636 58.0386 -57.695 64.4069 -179.791 58.0672 -179.831 -64.0288 58.146 -61.3905 178.2645 -62.5901 177.8735 57.5285 -178.5396 61.9239 -58.4211 -179.786 58.0966 -57.6416 58.0572 -64.0601 -179.7983 -57.653 -179.7703 64.4915 -59.8964 59.6363 179.8877 62.0273 -178.44 -58.1886 178.1768 -62.2905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,7,8,6,5,3,4,10,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s8;s1s2s4;s7;s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255019 0.000000 3.460206 3.087529 0.000000 2.421796 2.506211 1.538201 0.000000 3.541011 3.675872 1.534493 2.547304 0.000000 5.023085 4.841810 2.534666 3.908368 1.534146 0.000000 3.482875 3.066531 2.541257 1.539470 3.910312 5.072952 0.000000 5.673228 5.814136 3.898357 5.080214 2.533128 1.534565 6.401524 0.000000 7.163866 7.084834 5.072215 6.407711 3.900164 2.537557 7.609662 1.535146 0.000000 1.220671 1.395396 2.532023 1.528304 3.021946 4.446644 2.535592 5.374632 6.780972 0.000000 3.571827 3.606571 3.904226 2.543300 5.086679 6.401684 1.525379 7.616986 8.922581 3.007558 0.000000 8.042826 8.181752 6.393383 7.613831 5.066823 3.897298 8.916659 2.533696 1.527082 7.841489 10.149248 0.000000 4.378082 4.087996 1.108933 2.168545 2.172755 2.752713 2.724801 4.183198 5.179102 3.483361 4.141422 6.565744 0.000000 3.911222 2.839482 1.106066 2.188376 2.177080 2.772192 2.812356 4.196784 5.198480 2.818926 4.242035 6.581660 1.763610 0.000000 2.502271 3.398158 2.173906 1.124477 2.751438 4.168509 2.171879 5.161221 6.549959 2.129590 2.759717 7.651910 2.524877 3.103923 0.000000 3.008121 3.164365 2.180975 2.799935 1.108551 2.177337 4.248332 2.760121 4.190934 2.664799 5.267454 5.181785 3.095335 2.543831 3.101718 0.000000 3.568278 4.303693 2.178135 2.764589 1.108078 2.177715 4.173520 2.765865 4.195236 3.337635 5.164014 5.187985 2.545073 3.095207 2.497110 1.761677 0.000000 5.687172 5.533088 2.769786 4.192276 2.176997 1.107114 5.163450 2.175250 2.768222 5.044870 6.541796 4.189618 2.523806 3.102425 4.353599 3.095306 2.541478 0.000000 5.352475 4.695869 2.766412 4.211720 2.176984 1.106956 5.218155 2.175130 2.767801 4.623880 6.618929 4.189523 3.072563 2.542636 4.725061 2.545195 3.095365 1.766834 0.000000 4.388462 4.081868 2.738160 2.168945 4.146765 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2.180030 2.809187 5.114279 6.641137 4.249850 2.566771 3.143667 4.413048 3.096770 2.536790 0.000000 5.528402 4.710578 2.802073 4.271619 2.181350 1.110732 5.268497 2.179612 2.811515 4.716545 6.707695 4.248903 3.107752 2.579987 4.786276 2.540792 3.097798 1.776476 0.000000 4.420686 4.079111 2.741538 2.169580 4.183498 5.167615 1.108652 6.586247 7.698913 3.501552 2.180770 9.084956 2.454049 3.076087 2.508489 4.760849 4.373211 5.018572 5.349255 0.000000 4.000039 2.843939 2.814847 2.195852 4.274031 5.288310 1.110336 6.705916 7.834062 2.861865 2.183731 9.216442 3.095043 2.599883 3.096587 4.500908 4.792383 5.444815 5.177481 1.772069 0.000000 5.849262 6.225016 4.250008 5.292701 2.807977 2.180784 6.677198 1.110038 2.179895 5.645834 7.835396 2.804149 4.442925 4.787689 5.164054 3.123751 2.587002 2.537772 3.095859 6.714736 7.052537 0.000000 5.570271 5.506418 4.247296 5.311461 2.809785 2.180524 6.706788 1.110095 2.180050 5.291848 7.893921 2.801132 4.775853 4.438600 5.488880 2.578029 3.141746 3.095935 2.534345 6.965954 6.849369 1.774862 0.000000 7.831277 7.615942 5.276770 6.693451 4.251011 2.810968 7.783441 2.178715 1.109416 7.306048 9.174234 2.181669 5.147266 5.466392 6.789366 4.783634 4.445396 2.580545 3.136808 7.598458 7.940037 2.532770 3.094037 0.000000 7.624114 7.038265 5.270841 6.705302 4.249819 2.807189 7.805007 2.178534 1.109416 7.034007 9.220943 2.182044 5.432894 5.158871 7.037231 4.445103 4.788157 3.126672 2.578899 7.817075 7.755812 3.093781 2.535661 1.774812 0.000000 3.661834 4.318246 4.269911 2.849332 5.328855 6.700716 2.195738 7.860841 9.218613 3.405580 1.105495 10.412380 4.390589 4.821256 2.610085 5.578132 5.186043 6.768632 7.066739 2.548539 3.108406 7.769499 8.032759 9.265272 9.484245 0.000000 3.152200 3.182537 4.329535 2.881553 5.414608 6.808267 2.201442 7.976502 9.346586 2.754110 1.105066 10.542795 4.790366 4.541713 3.193607 5.371766 5.559857 7.104460 6.949955 3.109373 2.553913 8.079383 7.946546 9.562301 9.447419 1.781290 0.000000 4.694053 4.487076 4.762950 3.552211 6.110024 7.334037 2.197145 8.668431 9.914706 4.086130 1.105327 11.233702 4.838174 4.943983 3.812082 6.352323 6.250866 7.378163 7.454086 2.517698 2.526217 8.773910 8.839446 9.945713 9.999797 1.788885 1.787698 0.000000 8.310189 8.564667 6.719910 7.873996 5.315263 4.285012 9.225859 2.843598 2.197921 8.147216 10.435850 1.106449 6.838821 7.073312 7.782398 5.487925 5.205802 4.475215 4.814706 9.216724 9.510262 2.618819 3.163382 2.546841 3.108251 10.386077 10.663734 11.356131 0.000000 8.111442 8.050372 6.714087 7.882508 5.312641 4.281668 9.242943 2.841773 2.198100 7.900599 10.475626 1.106477 7.056851 6.836262 7.998932 5.191528 5.501032 4.812539 4.468937 9.397921 9.355131 3.165256 2.613500 3.108165 2.549203 10.581272 10.558426 11.402492 1.785286 0.000000 9.323037 9.161282 7.354874 8.686306 6.097038 4.781238 9.922903 3.540016 2.204969 8.976228 11.260077 1.105683 7.448533 7.462914 8.787056 6.260620 6.270450 4.938467 4.938059 9.890924 10.029519 3.821016 3.817962 2.530861 2.529878 11.356941 11.493135 12.109838 1.787253 1.787518 0.000000 2.537795 1.019666 4.009128 3.419819 4.360032 5.517397 4.014066 6.325677 7.625380 2.078993 4.376694 8.616000 5.053617 3.763312 4.176793 3.631196 4.939519 6.318740 5.352132 5.053059 3.755761 6.737169 5.844206 8.222472 7.506390 5.000158 3.687467 5.170407 8.963430 8.305347 9.553335 0.000000 3.237728 1.018341 2.909888 2.656128 3.727155 4.713581 2.944892 5.854043 7.021418 2.116023 3.791050 8.240209 3.821251 2.350722 3.701314 3.371386 4.511026 5.330405 4.397020 3.838587 2.385178 6.383187 5.629601 7.449217 6.811183 4.598415 3.481755 4.447529 8.663079 8.116316 9.090950 1.758249 0.000000 1.9631077 0.2798484 0.2629085 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= 159 159 159 159 159 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 5893 LenP2D= 19413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.51D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.553502475525 -522.590947594956 -0.037445119431 -522.834662090708 -0.243714495752 -522.066242068945 0.768420021763 -522.869132493045 -0.802890424100 -522.947174925091 -0.078042432046 -522.948011509709 -0.000836584618 -522.948100528979 -0.000089019269 -522.948106575693 -0.000006046714 -522.948153480523 -0.000046904830 -522.948153445219 0.000000035304 -522.948153562870 -0.000000117651 -522.948153585103 -0.000000022234 -522.948153593240 -0.000000008137 -522.948153593375 -0.000000000134 -522.948153593390 -0.000000000015 -522.948153593 16 5.206141885675e+02 -2.654706717489e+03 8.920675526015e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.67102689e-02 8.74860380e-01 1.19159111e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003531076 -0.046301801 -0.051003331 -0.001701058 0.008427042 -0.003558269 -0.001669755 0.000438841 -0.003609949 0.000479374 0.006895828 -0.003737838 -0.000269309 0.001997476 0.003173044 0.000663034 -0.004734110 -0.003961723 0.000723447 0.005313797 -0.000275611 -0.001579568 0.004000697 0.003408098 -0.001007630 -0.000545842 -0.000396788 -0.001299373 0.027638494 0.039551673 0.007168656 -0.000171361 -0.000550466 -0.005934326 0.000810357 0.001169638 0.000253711 0.000092536 -0.001143143 0.000036860 -0.001172448 0.002708142 0.000759979 -0.002680912 0.010434379 -0.000123445 0.000394977 0.001407228 0.000210540 0.001607482 -0.000547629 -0.000192100 0.001475148 -0.001443247 0.000117050 -0.001151886 0.001899165 -0.000978730 -0.000729805 -0.000305848 -0.000340705 -0.000748623 0.002139835 -0.000104748 0.001376347 -0.001518461 0.000157115 -0.001082577 0.001686113 0.000742754 0.000917807 -0.000952749 0.000971912 -0.000629264 0.001028948 -0.001610534 0.000594305 -0.005403292 0.000573124 -0.004663377 0.002046811 0.005009167 0.003989404 0.001912158 0.000514281 0.000718903 -0.006693664 0.001286564 -0.006301557 0.002122609 -0.006657828 0.001818790 0.002025434 0.001595523 -0.011233711 -0.002227369 -0.001325058 0.013639042 0.010616103 0.051003331 0.009153719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -522.954958487835 -522.954990067002 -0.000031579167 -522.954990150799 -0.000000083797 -522.954990202590 -0.000000051791 -522.954990255099 -0.000000052509 -522.954990263964 -0.000000008865 -522.954990263984 -0.000000000020 -522.954990264000 -0.000000000015 -522.954990264 8 5.201237963471e+02 -2.637283221234e+03 8.836461548388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724544 -14.017396 -9.995419 -9.907501 -9.901734 -9.899101 -9.886575 -9.886473 -9.886294 -9.883699 -9.881057 -9.877340 -0.936302 -0.821264 -0.739837 -0.717112 -0.686673 -0.650844 -0.610203 -0.564443 -0.552512 -0.518118 -0.514685 -0.508781 -0.489863 -0.425925 -0.411560 -0.401775 -0.391275 -0.389193 -0.370507 -0.358993 -0.352802 -0.344545 -0.334684 -0.328145 -0.323014 -0.306756 -0.301356 -0.297414 -0.295570 -0.287952 -0.279242 -0.278101 -0.271083 -0.259137 -0.224275 -0.191232 -0.018297 0.043553 0.086617 0.091242 0.094540 0.103254 0.108872 0.110539 0.123834 0.131853 0.137126 0.148591 0.149212 0.158095 0.161402 0.165722 0.170191 0.172546 0.177131 0.179834 0.184239 0.189406 0.194447 0.196954 0.204134 0.210135 0.218632 0.226572 0.233526 0.240986 0.246088 0.260558 0.271648 0.279937 0.284114 0.289343 0.295045 0.310057 0.316334 0.319283 0.341374 0.343670 0.349271 0.360169 0.362534 0.383245 0.391066 0.391326 0.420257 0.435604 0.436702 0.461138 0.478241 0.488623 0.491925 0.506925 0.515706 0.516362 0.533245 0.538293 0.546222 0.563867 0.567810 0.593350 0.712500 0.734200 0.779149 0.816531 0.825894 0.840253 0.852887 0.878928 0.922040 0.928194 0.953442 0.972479 0.978610 0.991137 1.009506 1.017325 1.022007 1.053937 1.063915 1.086422 1.094592 1.097206 1.102982 1.115672 1.141593 1.161670 1.168776 1.176856 1.195316 1.203022 1.226828 1.243942 1.279465 1.321728 1.393727 1.440515 1.550836 1.727628 22.432369 22.521563 22.566074 22.586114 22.617893 22.643729 22.654968 22.673438 22.687862 22.695250 31.448584 41.576734 29.117521 22.046130 15.958095 15.957143 15.958504 15.957792 15.958633 15.957164 15.958950 15.958248 15.957294 15.957720 2.482397 2.129701 1.365102 1.339322 1.353064 1.397886 1.469834 1.529289 1.429704 1.438389 1.320278 1.233308 1.284655 0.923529 1.030184 1.034271 1.278521 0.968913 1.250074 1.028071 1.193720 1.616559 1.512413 1.200864 1.255016 1.318943 1.181911 1.270716 1.221177 1.140819 1.073307 1.177377 1.016794 1.517579 1.995168 2.339848 2.165051 1.254470 0.990729 0.978995 1.097975 1.082522 1.116600 1.188120 1.024750 1.119737 1.128127 0.986635 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13252 0.85919 0.97313 0.85358 1.02732 1.17891 1.17126 0.38135 0.33280 0.34887 1.15915 0.83129 0.82641 0.71811 1.17801 0.99399 0.96584 0.54545 0.22131 0.16485 1.17432 0.81417 0.72261 0.64166 0.85554 0.89726 0.89493 0.05057 0.19762 0.17722 1.17432 0.81405 0.72487 0.59100 0.86293 0.84204 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0.19750 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.258928 -0.604398 -0.425908 -0.140184 -0.364546 -0.371330 -0.384720 -0.357036 -0.356818 0.155642 -0.694630 -0.696251 0.204588 0.179239 0.230945 0.211882 0.200071 0.188226 0.185565 0.207993 0.180293 0.191336 0.191064 0.194591 0.193636 0.219339 0.233893 0.210606 0.210969 0.210428 0.214703 0.330947 0.308794 0.00000 -1.89791172e-01 9.05303053e-01 1.28795931e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4824 2.3011 3.2737 4.0304 -79.2689 -79.9274 -73.6805 4.9503 7.9185 -7.8851 -1.6433 -2.3018 3.9451 4.9503 7.9185 -7.8851 21.1579 -6.9171 9.4375 1.4119 10.8640 16.6386 12.0667 -4.8479 14.6568 -15.9610 -5066.5022 -571.0952 -249.3647 -16.5572 20.0686 -22.2205 -44.9458 25.2906 -17.2118 -940.7256 -866.4323 -141.3606 -43.8904 37.1198 -14.0761 0 -522.9549903 6.82E-9 1.403E-5 -1.2217263,-1.7113491,2.9330754,3.6804197,5.8871876,-5.8624138 C01 [X(C10H21N1O1)] -0.1897912 0.9053031 1.2879593 @ 0.000003994 0.000022849 0.000015019 0.000006765 -0.000029341 0.000030683 0.000026400 0.000001261 0.000008305 -0.000038231 0.000071266 0.000008785 -0.000012274 -0.000027850 -0.000011185 0.000000719 0.000007549 0.000005966 0.000010853 0.000003445 -0.000001529 0.000005948 -0.000014342 -0.000007221 -0.000005535 0.000007797 0.000010365 0.000008092 -0.000053810 -0.000014963 0.000022724 -0.000016028 -0.000008732 -0.000012178 -0.000007459 0.000004112 0.000000141 -0.000002312 0.000000192 -0.000012795 0.000004880 -0.000003864 -0.000001385 -0.000001519 -0.000009528 0.000005625 0.000009465 0.000003861 -0.000000897 0.000007154 0.000003198 -0.000000021 -0.000002479 0.000004872 0.000000185 -0.000001614 0.000000531 -0.000005023 0.000001352 -0.000002150 0.000004992 -0.000009178 -0.000009694 -0.000001704 0.000000799 0.000004814 0.000000179 0.000001150 0.000002602 -0.000000178 -0.000006007 0.000003473 0.000002549 -0.000006840 0.000001442 -0.000009090 0.000000811 0.000002923 -0.000006361 0.000011272 -0.000000990 -0.000010778 0.000010710 -0.000005881 0.000002789 -0.000004402 0.000007465 0.000003404 -0.000000341 0.000002297 0.000005791 -0.000003652 0.000004947 0.000002745 0.000010268 -0.000013584 0.000002555 0.000015146 -0.000036531 150.11309999999997 AuxInfo=1/0/N:12,11,9,7,8,6,5,3,4,10,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s8;s1s2s4;s7;s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000231703 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,9,7,8,6,5,3,4,10,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s8;s1s2s4;s7;s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24262.inp" -scrdir="/scratch/" chk=000231703-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 000231703 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000015 0.029992 0.004441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.251644e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 710.5582890374 162 372 162 48 48 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,7,8,6,5,3,4,10,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s8;s1s2s4;s7;s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314235 0.000000 3.549108 3.067007 0.000000 2.471005 2.483211 1.555293 0.000000 3.671728 3.640867 1.544528 2.601102 0.000000 5.177694 4.840547 2.575444 3.976779 1.545121 0.000000 3.526285 3.078399 2.570065 1.556211 3.968538 5.143204 0.000000 5.863680 5.824313 3.959261 5.180848 2.580062 1.545341 6.502208 0.000000 7.374883 7.127117 5.158023 6.524890 3.964240 2.582582 7.725070 1.545783 0.000000 1.267104 1.389423 2.568572 1.539985 3.076271 4.527300 2.563133 5.480273 6.910365 0.000000 3.622645 3.666529 3.963509 2.595603 5.192842 6.512118 1.543191 7.769771 9.083386 3.065881 0.000000 8.275701 8.235454 6.499707 7.756955 5.156230 3.960942 9.059290 2.576178 1.544062 7.989453 10.344593 0.000000 4.435910 4.075938 1.109571 2.170253 2.178784 2.793039 2.749214 4.240560 5.264613 3.506432 4.181768 6.671964 0.000000 4.031760 2.843391 1.111556 2.199033 2.182388 2.811870 2.812214 4.250629 5.282347 2.877519 4.273754 6.683005 1.772398 0.000000 2.506391 3.354733 2.176005 1.107048 2.821639 4.245062 2.175170 5.286770 6.684561 2.108201 2.806841 7.821981 2.504650 3.100202 0.000000 3.179079 3.112351 2.181751 2.852643 1.108704 2.180334 4.297975 2.805257 4.250587 2.727090 5.377893 5.269350 3.095406 2.536157 3.180547 0.000000 3.650009 4.252099 2.177856 2.811158 1.109210 2.182077 4.241224 2.815486 4.256733 3.361213 5.283437 5.280830 2.540707 3.096122 2.577914 1.771950 0.000000 5.813792 5.536846 2.807859 4.251031 2.181976 1.110578 5.232584 2.180030 2.809187 5.114279 6.641138 4.249850 2.566771 3.143667 4.413048 3.096769 2.536790 0.000000 5.528401 4.710578 2.802073 4.271619 2.181350 1.110733 5.268497 2.179612 2.811515 4.716545 6.707695 4.248903 3.107752 2.579986 4.786276 2.540792 3.097798 1.776476 0.000000 4.420686 4.079111 2.741538 2.169580 4.183499 5.167615 1.108653 6.586247 7.698913 3.501553 2.180770 9.084956 2.454049 3.076087 2.508490 4.760849 4.373211 5.018572 5.349254 0.000000 4.000039 2.843939 2.814847 2.195852 4.274032 5.288310 1.110336 6.705916 7.834062 2.861865 2.183731 9.216442 3.095043 2.599883 3.096587 4.500909 4.792383 5.444815 5.177480 1.772069 0.000000 5.849262 6.225017 4.250008 5.292701 2.807977 2.180783 6.677198 1.110037 2.179894 5.645834 7.835396 2.804148 4.442925 4.787689 5.164054 3.123751 2.587002 2.537772 3.095858 6.714736 7.052537 0.000000 5.570271 5.506417 4.247296 5.311460 2.809784 2.180524 6.706788 1.110096 2.180051 5.291848 7.893921 2.801133 4.775853 4.438599 5.488880 2.578029 3.141747 3.095936 2.534344 6.965954 6.849369 1.774862 0.000000 7.831276 7.615942 5.276770 6.693450 4.251011 2.810968 7.783441 2.178714 1.109415 7.306048 9.174234 2.181669 5.147266 5.466391 6.789366 4.783634 4.445396 2.580545 3.136808 7.598458 7.940036 2.532769 3.094037 0.000000 7.624113 7.038265 5.270841 6.705302 4.249819 2.807189 7.805007 2.178534 1.109416 7.034007 9.220943 2.182044 5.432894 5.158870 7.037231 4.445103 4.788157 3.126672 2.578899 7.817075 7.755812 3.093780 2.535661 1.774813 0.000000 3.661834 4.318246 4.269911 2.849332 5.328856 6.700716 2.195738 7.860841 9.218613 3.405580 1.105496 10.412380 4.390589 4.821256 2.610085 5.578132 5.186043 6.768632 7.066739 2.548540 3.108407 7.769499 8.032759 9.265271 9.484245 0.000000 3.152201 3.182537 4.329535 2.881554 5.414608 6.808267 2.201442 7.976502 9.346586 2.754110 1.105066 10.542795 4.790366 4.541713 3.193607 5.371766 5.559857 7.104460 6.949955 3.109373 2.553913 8.079383 7.946546 9.562301 9.447419 1.781290 0.000000 4.694053 4.487076 4.762950 3.552211 6.110025 7.334037 2.197146 8.668431 9.914706 4.086130 1.105326 11.233702 4.838174 4.943983 3.812082 6.352323 6.250865 7.378164 7.454086 2.517698 2.526218 8.773910 8.839446 9.945713 9.999797 1.788885 1.787698 0.000000 8.310189 8.564667 6.719911 7.873996 5.315262 4.285012 9.225859 2.843598 2.197921 8.147216 10.435850 1.106448 6.838821 7.073312 7.782398 5.487925 5.205803 4.475215 4.814706 9.216724 9.510263 2.618819 3.163382 2.546841 3.108251 10.386077 10.663734 11.356131 0.000000 8.111442 8.050372 6.714087 7.882508 5.312641 4.281668 9.242943 2.841774 2.198101 7.900599 10.475626 1.106477 7.056851 6.836262 7.998932 5.191528 5.501032 4.812539 4.468937 9.397921 9.355131 3.165256 2.613500 3.108164 2.549203 10.581272 10.558426 11.402493 1.785285 0.000000 9.323036 9.161282 7.354874 8.686306 6.097037 4.781237 9.922903 3.540016 2.204969 8.976228 11.260077 1.105683 7.448533 7.462913 8.787056 6.260619 6.270450 4.938467 4.938059 9.890924 10.029518 3.821015 3.817962 2.530861 2.529878 11.356941 11.493135 12.109838 1.787253 1.787518 0.000000 2.537795 1.019667 4.009128 3.419820 4.360032 5.517397 4.014066 6.325677 7.625380 2.078993 4.376694 8.616000 5.053617 3.763313 4.176794 3.631196 4.939519 6.318740 5.352132 5.053060 3.755762 6.737169 5.844205 8.222472 7.506390 5.000159 3.687468 5.170408 8.963430 8.305347 9.553335 0.000000 3.237728 1.018340 2.909888 2.656128 3.727155 4.713581 2.944891 5.854043 7.021418 2.116022 3.791050 8.240209 3.821251 2.350722 3.701314 3.371386 4.511025 5.330405 4.397020 3.838586 2.385178 6.383187 5.629601 7.449216 6.811183 4.598415 3.481755 4.447529 8.663079 8.116316 9.090950 1.758249 0.000000 C10H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,7,8,6,5,3,4,10,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s8;s1s2s4;s7;s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9631080 0.2798484 0.2629085 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= 6555 NPrTT= 32193 LenC2= 5893 LenP2D= 19413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.51D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.573407265907 -522.561270181137 0.012137084770 -522.806246441877 -0.244976260740 -522.480049581290 0.326196860587 -522.925181492684 -0.445131911394 -522.953287807085 -0.028106314400 -522.954798418053 -0.001510610968 -522.954872865061 -0.000074447008 -522.954885930056 -0.000013064995 -522.954988156610 -0.000102226554 -522.954988133120 0.000000023490 -522.954988244141 -0.000000111022 -522.954988282659 -0.000000038518 -522.954988293515 -0.000000010856 -522.954988293637 -0.000000000122 -522.954988293639 -0.000000000002 -522.954988294 16 5.201237989484e+02 -2.637283240431e+03 8.836461641520e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 402653184 MDV= 315387411 LenX= 315387411 LenY= 315360726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341084. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.47D-15 1.00D-09 XBig12= 1.26D+02 5.92D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.47D-15 1.00D-09 XBig12= 1.42D+01 9.66D-01. 99 vectors produced by pass 2 Test12= 5.47D-15 1.00D-09 XBig12= 3.24D-02 2.68D-02. 98 vectors produced by pass 3 Test12= 5.47D-15 1.00D-09 XBig12= 1.13D-05 2.52D-04. 40 vectors produced by pass 4 Test12= 5.47D-15 1.00D-09 XBig12= 2.94D-10 1.54D-06. 3 vectors produced by pass 5 Test12= 5.47D-15 1.00D-09 XBig12= 9.10D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 438 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.638 1.551 109.648 0.742 -2.301 106.269 164.179 -3.484 183.391 1.789 -12.114 202.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1266.900S 2017-12-21T04:11:06.000+01:00 -18.72454 -14.01740 -9.99542 -9.90750 -9.90173 -9.89910 -9.88657 -9.88647 -9.88629 -9.88370 -9.88106 -9.87734 -0.93630 -0.82126 -0.73984 -0.71711 -0.68667 -0.65084 -0.61020 -0.56444 -0.55251 -0.51812 -0.51469 -0.50878 -0.48986 -0.42592 -0.41156 -0.40177 -0.39127 -0.38919 -0.37051 -0.35899 -0.35280 -0.34455 -0.33468 -0.32814 -0.32301 -0.30676 -0.30136 -0.29741 -0.29557 -0.28795 -0.27924 -0.27810 -0.27108 -0.25914 -0.22428 -0.19123 -0.01830 0.04355 0.08662 0.09124 0.09454 0.10325 0.10887 0.11054 0.12383 0.13185 0.13713 0.14859 0.14921 0.15809 0.16140 0.16572 0.17019 0.17255 0.17713 0.17983 0.18424 0.18941 0.19445 0.19695 0.20413 0.21014 0.21863 0.22657 0.23353 0.24099 0.24609 0.26056 0.27165 0.27994 0.28411 0.28934 0.29505 0.31006 0.31633 0.31928 0.34137 0.34367 0.34927 0.36017 0.36254 0.38325 0.39107 0.39133 0.42026 0.43561 0.43670 0.46114 0.47824 0.48862 0.49193 0.50692 0.51571 0.51636 0.53325 0.53829 0.54622 0.56387 0.56781 0.59335 0.71250 0.73420 0.77915 0.81653 0.82589 0.84025 0.85289 0.87893 0.92204 0.92819 0.95344 0.97248 0.97861 0.99114 1.00951 1.01733 1.02201 1.05394 1.06392 1.08642 1.09459 1.09721 1.10298 1.11567 1.14159 1.16167 1.16878 1.17686 1.19532 1.20302 1.22683 1.24394 1.27947 1.32173 1.39373 1.44051 1.55084 1.72763 22.43237 22.52156 22.56607 22.58611 22.61789 22.64373 22.65497 22.67344 22.68786 22.69525 31.44859 41.57673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.258925 -0.604391 -0.425851 -0.140221 -0.364562 -0.371323 -0.384709 -0.357034 -0.356812 0.155634 -0.694629 -0.696253 0.204581 0.179226 0.230949 0.211885 0.200069 0.188226 0.185561 0.207991 0.180291 0.191333 0.191063 0.194590 0.193633 0.219338 0.233893 0.210606 0.210968 0.210429 0.214703 0.330947 0.308791 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.258925 0.035348 -0.042044 0.090727 0.047392 0.002464 0.003573 0.025363 0.031411 0.155634 -0.030791 -0.060153 0.00000 1.80338299e-01 -8.94881937e-01 1.29658114e+00 1.37637772e+02 1.55117586e+00 1.09647719e+02 7.42473544e-01 -2.30095036e+00 1.06268510e+02 -11.0041 -3.9269 -0.0010 -0.0009 -0.0008 11.7432 28.3350 34.2651 48.3310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5224 34.0093 48.0365 58.1702 80.9114 96.6495 121.3517 139.7035 147.7460 179.0451 229.1012 234.8192 241.4497 276.0570 290.1113 389.0463 431.4304 452.0264 487.2039 506.5321 527.5350 582.4181 712.1825 722.1920 725.9624 741.6862 781.3355 822.2371 884.1685 888.5210 913.9693 974.9160 995.8342 1008.4929 1028.6601 1040.3000 1047.0663 1072.8041 1079.7035 1089.6395 1101.4115 1119.9136 1141.8525 1191.7111 1223.6247 1237.5932 1242.5950 1269.2175 1277.4535 1286.1792 1296.6667 1297.2787 1319.1355 1323.9549 1329.9638 1349.4110 1355.3882 1363.5939 1389.3357 1393.5812 1457.0046 1461.7597 1464.6654 1469.2809 1474.1018 1475.5649 1477.8112 1481.7528 1482.9021 1488.1643 1586.3837 1636.5659 2945.7858 2949.2332 2955.7397 2960.6691 2965.5682 2970.5325 2972.1270 2980.9509 2985.2585 2995.0969 3002.5004 3006.8979 3022.9679 3030.1030 3042.8552 3068.5993 3070.8364 3077.2279 3079.5002 3515.7186 3671.0601 4.2037 3.8509 1.7816 3.2680 2.5978 2.5628 1.7703 2.2332 3.2275 1.6380 1.6471 1.1987 2.3294 2.7870 2.7418 2.8663 3.4763 3.1765 1.2099 2.6597 2.4461 1.2403 1.6320 1.2315 1.8046 1.3959 1.3229 1.4250 1.3249 1.9280 1.8354 1.3229 3.5981 2.5524 1.6485 1.7044 2.5028 2.5570 2.1483 1.8299 2.0862 1.9786 2.6028 1.6757 1.3113 1.3958 1.3113 1.2193 1.1935 1.0866 1.2578 1.1323 1.4285 1.4602 1.4516 1.8714 1.6946 1.7799 1.2168 1.2096 1.0779 1.0716 1.0770 1.0810 1.0808 1.0417 1.0426 1.0809 1.0660 1.0877 1.5505 3.0442 1.0607 1.0594 1.0589 1.0610 1.0594 1.0593 1.0364 1.0360 1.0969 1.0950 1.0982 1.0956 1.0998 1.0991 1.1032 1.1006 1.0993 1.0998 1.1002 1.0442 1.1041 0.0019 0.0026 0.0024 0.0065 0.0100 0.0141 0.0154 0.0257 0.0415 0.0309 0.0509 0.0389 0.0800 0.1251 0.1360 0.2556 0.3812 0.3824 0.1692 0.4021 0.4011 0.2479 0.4877 0.3784 0.5603 0.4524 0.4758 0.5676 0.6102 0.8968 0.9033 0.7408 2.1023 1.5295 1.0277 1.0867 1.6167 1.7339 1.4756 1.2801 1.4911 1.4621 1.9994 1.4021 1.1567 1.2596 1.1929 1.1573 1.1475 1.0591 1.2460 1.1227 1.4646 1.5081 1.5127 2.0077 1.8342 1.9499 1.3838 1.3840 1.3482 1.3491 1.3613 1.3749 1.3837 1.3363 1.3415 1.3983 1.3811 1.4192 2.2990 4.8038 5.4230 5.4293 5.4504 5.4796 5.4894 5.5071 5.3938 5.4241 5.7596 5.7877 5.8332 5.8362 5.9212 5.9460 6.0181 6.1060 6.1079 6.1362 6.1473 7.6046 8.7672 10.0768 4.4802 0.2452 0.3167 0.0219 0.0682 0.0611 0.0061 0.6744 0.0869 0.2292 0.0377 0.4498 0.7122 4.4454 0.0651 1.2195 0.8884 197.9936 23.7908 3.3559 78.2019 16.9989 13.3423 8.0634 4.2730 0.6340 5.0471 0.9120 4.4479 2.8754 3.2887 0.0568 1.2782 2.0357 0.8143 0.5360 1.3046 3.1972 15.6569 3.5068 9.3124 3.8124 1.9412 7.2338 3.0751 3.6633 0.1293 1.1131 2.7580 4.5214 0.0241 13.0435 17.1337 2.5903 29.7246 5.9935 17.8293 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