Gaussian 09 GINC-KIMIK2028 CBGUSER 000276979 EM64L-G09RevD.01 21-Mar-2018 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:11,12,9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s6;s6;s7;s8;s3;s4;s4;s5;s5;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23094.inp" -scrdir="/scratch/" chk=000276979.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276979 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 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 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 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 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 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 R33 R34 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 35 3 6 18 4 5 13 7 14 15 8 16 17 9 10 11 19 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4603 0.9662 1.4972 1.4714 1.0277 1.5466 1.545 1.1229 1.5329 1.1146 1.105 1.5347 1.1063 1.1066 1.5351 1.53 1.528 1.1081 1.1072 1.5271 1.1097 1.1066 1.0967 1.0932 1.0977 1.098 1.0932 1.098 1.0952 1.0966 1.0955 1.0955 1.0959 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 6 3 3 6 2 2 2 4 4 5 3 3 3 7 7 14 3 3 3 8 8 16 1 1 1 2 2 9 4 4 4 11 11 19 5 5 5 12 12 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 1 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 11 11 11 12 12 12 12 12 12 35 6 18 18 4 5 13 5 13 13 7 14 15 14 15 15 8 16 17 16 17 17 2 9 10 9 10 10 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 112.9268 117.6013 110.0353 110.6696 112.7535 107.9807 108.4378 111.9296 107.2355 108.3709 114.55 107.9533 109.2564 109.1911 109.7084 105.8057 111.8228 109.1151 110.3229 109.9941 109.5115 105.9028 105.1461 107.9151 108.6604 109.5752 113.1205 112.0622 111.5229 109.9092 110.1753 109.4552 109.5658 106.0622 111.7467 109.2039 110.0475 109.9764 109.8194 105.8765 111.2648 111.9675 110.9414 107.3613 107.539 107.5531 110.7317 112.0299 111.1837 107.7036 107.494 107.4969 111.2377 111.3988 111.6283 107.4696 107.5566 107.331 111.6873 111.5066 111.1379 107.4078 107.4972 107.3799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 35 35 35 6 6 6 18 18 18 3 3 3 18 18 18 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 6 6 6 3 3 3 3 3 3 6 6 6 6 6 6 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 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 11 11 11 12 12 12 12 12 12 12 12 12 2 9 10 4 5 13 4 5 13 1 9 10 1 9 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 178.103 61.2119 -60.5124 -82.7128 153.1002 35.8756 45.2115 -78.9754 163.8 64.5526 -179.6952 -53.8714 -63.0681 52.684 178.5079 -68.4423 53.4209 168.0333 53.5435 175.4067 -69.9809 172.2696 -65.8673 48.7451 -70.5995 167.4902 51.539 164.7197 42.8093 -73.1419 46.6683 -75.242 168.8068 173.9246 52.3488 -64.1758 52.7395 -68.8363 174.6391 -62.7934 175.6308 59.1061 -178.9081 59.1929 -56.6225 -57.5042 -179.4032 64.7815 58.4896 -63.4094 -179.2247 47.114 -73.0347 166.7954 -66.8647 172.9866 52.8167 166.7081 46.5595 -73.6104 -168.1697 71.5712 -48.7371 -51.807 -172.0661 67.6256 72.6737 -47.5854 -167.8937 179.6332 -60.485 59.4856 -58.5281 61.3537 -178.6757 57.3822 177.264 -62.7654 60.0608 -60.1221 -179.8954 -178.4858 61.3313 -58.4419 -62.3554 177.4617 57.6884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 7021 NPrTT= 34251 LenC2= 6659 LenP2D= 22030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.57D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00261 0.00291 0.00307 0.00324 0.00362 0.00386 0.00404 0.00490 0.00551 0.00842 0.01448 0.03283 0.03432 0.03488 0.03588 0.03648 0.04636 0.04664 0.04765 0.04782 0.04806 0.04863 0.05464 0.05474 0.05483 0.05519 0.05546 0.05588 0.05640 0.05674 0.06184 0.06869 0.07990 0.08364 0.08425 0.08534 0.08665 0.11987 0.12246 0.12296 0.12498 0.13585 0.14900 0.15762 0.15961 0.15987 0.15996 0.16000 0.16000 0.16002 0.16009 0.16016 0.16041 0.16146 0.16317 0.17183 0.17276 0.18687 0.19610 0.21659 0.21918 0.22213 0.22998 0.25292 0.26551 0.28273 0.28447 0.29122 0.29181 0.29360 0.29652 0.29763 0.30711 0.31835 0.32158 0.32705 0.32795 0.32913 0.32946 0.32985 0.33049 0.33165 0.33679 0.33911 0.33996 0.34023 0.34058 0.34097 0.34150 0.34189 0.34194 0.34219 0.34370 0.34505 0.34954 0.39877 0.43271 0.53533 RFO step: Lambda=-9.63926283D-09. 1 2 0.00075355 0.00000030 0.00000023 0.00000001 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 R33 R34 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 A61 A62 A63 A64 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 D83 D84 D85 D86 D87 2.89862 1.87774 2.80797 2.72459 1.94046 2.94939 2.93258 2.09565 2.92106 2.09075 2.10024 2.91845 2.09584 2.09897 2.91902 2.91668 2.91832 2.09370 2.09497 2.91719 2.09156 2.09733 2.08862 2.08961 2.08591 2.08654 2.08864 2.08376 2.09010 2.08995 2.09192 2.09167 2.09151 2.08962 1.89328 2.14879 1.96050 1.95352 2.00397 1.88932 1.86658 1.95708 1.87207 1.86797 2.00995 1.89118 1.88786 1.88615 1.90751 1.87702 1.98369 1.89407 1.91011 1.91323 1.90581 1.85233 1.88863 1.87214 1.88174 1.90372 1.96435 1.94991 1.95563 1.89973 1.92577 1.89960 1.90844 1.87259 1.97072 1.89466 1.90215 1.92424 1.91122 1.85724 1.91928 1.93915 1.93072 1.88323 1.89723 1.89300 1.93492 1.91895 1.93539 1.88943 1.90296 1.88078 1.94778 1.92864 1.93887 1.88345 1.88210 1.88050 1.94080 1.93662 1.94543 1.87673 1.88096 1.88038 3.06939 1.01775 -1.08470 -1.18609 2.89577 0.88843 1.23264 -0.96868 -2.97602 1.26978 -2.98214 -0.80777 -1.15145 0.87981 3.05418 -1.08973 1.02430 3.05423 1.07614 -3.09301 -1.06308 3.12201 -1.04714 0.98278 -1.18701 2.96278 0.94862 2.86773 0.73433 -1.27982 0.81941 -1.31398 2.95505 3.08606 0.98428 -1.06618 0.96929 -1.13249 3.10023 -1.06845 3.11296 1.06249 3.07784 0.93864 -1.07739 -1.08258 3.06140 1.04537 0.93984 -1.19937 3.06778 1.06148 -1.02230 -3.12585 -0.98027 -3.06405 1.11557 3.12010 1.03632 -1.06724 -3.02645 1.16814 -0.91000 -0.94488 -3.03347 1.17157 1.20388 -0.88472 -2.96286 3.13606 -1.05130 1.03498 -1.04527 1.05056 3.13684 0.99525 3.09108 -1.10582 1.03112 -1.05695 3.13046 -3.12947 1.06564 -1.03013 -1.09172 3.10339 1.00762 0.00001 0.00000 0.00002 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 0.00001 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00081 0.00090 0.00083 0.00079 -0.00046 -0.00045 -0.00047 -0.00044 -0.00044 -0.00046 -0.00042 -0.00041 -0.00044 0.00026 0.00029 0.00025 0.00031 0.00034 0.00031 0.00035 0.00038 0.00035 -0.00017 -0.00016 -0.00016 -0.00018 -0.00017 -0.00017 -0.00018 -0.00017 -0.00017 0.00013 0.00004 0.00010 0.00004 -0.00004 0.00001 0.00013 0.00005 0.00010 -0.00010 -0.00007 -0.00007 -0.00009 -0.00006 -0.00006 -0.00016 -0.00013 -0.00013 0.00005 0.00004 0.00004 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00002 -0.00009 -0.00010 -0.00009 -0.00012 -0.00012 -0.00012 -0.00010 -0.00010 -0.00010 2.89858 1.87773 2.80804 2.72463 1.94048 2.94936 2.93259 2.09566 2.92105 2.09075 2.10025 2.91846 2.09584 2.09896 2.91901 2.91670 2.91834 2.09370 2.09495 2.91719 2.09155 2.09732 2.08861 2.08960 2.08591 2.08655 2.08863 2.08374 2.09009 2.08995 2.09191 2.09166 2.09151 2.08962 1.89331 2.14872 1.96044 1.95342 2.00395 1.88930 1.86662 1.95711 1.87205 1.86795 2.00999 1.89115 1.88787 1.88609 1.90756 1.87699 1.98366 1.89408 1.91015 1.91324 1.90580 1.85233 1.88865 1.87223 1.88173 1.90373 1.96432 1.94982 1.95561 1.89968 1.92581 1.89962 1.90843 1.87263 1.97074 1.89463 1.90215 1.92424 1.91122 1.85725 1.91936 1.93918 1.93066 1.88325 1.89720 1.89298 1.93492 1.91890 1.93539 1.88943 1.90298 1.88080 1.94778 1.92866 1.93887 1.88344 1.88211 1.88049 1.94081 1.93662 1.94543 1.87673 1.88096 1.88038 3.06867 1.01695 -1.08545 -1.18580 2.89604 0.88872 1.23258 -0.96876 -2.97608 1.27008 -2.98171 -0.80746 -1.15082 0.88057 3.05482 -1.08880 1.02517 3.05505 1.07707 -3.09216 -1.06227 3.12291 -1.04631 0.98357 -1.18747 2.96233 0.94815 2.86728 0.73389 -1.28028 0.81899 -1.31440 2.95461 3.08632 0.98457 -1.06593 0.96961 -1.13214 3.10055 -1.06810 3.11333 1.06284 3.07767 0.93848 -1.07755 -1.08276 3.06123 1.04520 0.93965 -1.19954 3.06761 1.06161 -1.02225 -3.12576 -0.98023 -3.06410 1.11558 3.12023 1.03636 -1.06714 -3.02655 1.16807 -0.91008 -0.94497 -3.03353 1.17151 1.20372 -0.88485 -2.96299 3.13611 -1.05125 1.03503 -1.04529 1.05053 3.13682 0.99528 3.09111 -1.10580 1.03103 -1.05705 3.13037 -3.12959 1.06551 -1.03025 -1.09182 3.10329 1.00753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003291 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.951945e-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 R33 R34 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 35 3 6 18 4 5 13 7 14 15 8 16 17 9 10 11 19 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.5339 0.9937 1.4859 1.4418 1.0268 1.5608 1.5519 1.109 1.5458 1.1064 1.1114 1.5444 1.1091 1.1107 1.5447 1.5434 1.5443 1.1079 1.1086 1.5437 1.1068 1.1099 1.1053 1.1058 1.1038 1.1041 1.1053 1.1027 1.106 1.106 1.107 1.1069 1.1068 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 6 3 3 6 2 2 2 4 4 5 3 3 3 7 7 14 3 3 3 8 8 16 1 1 1 2 2 9 4 4 4 11 11 19 5 5 5 12 12 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 1 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 11 11 11 12 12 12 12 12 12 35 6 18 18 4 5 13 5 13 13 7 14 15 14 15 15 8 16 17 16 17 17 2 9 10 9 10 10 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 108.4772 123.1165 112.3284 111.9283 114.8189 108.2502 106.9469 112.1325 107.2616 107.0267 115.1618 108.3568 108.1663 108.0683 109.2921 107.5455 113.6572 108.5223 109.4414 109.6203 109.1948 106.1306 108.2104 107.2657 107.8155 109.0751 112.5489 111.7213 112.0495 108.8468 110.3388 108.839 109.3456 107.2917 112.9142 108.5562 108.9854 110.2511 109.5047 106.4118 109.9665 111.1052 110.6222 107.9014 108.7036 108.461 110.8628 109.9475 110.8894 108.2565 109.0315 107.7609 111.5998 110.5027 111.089 107.9139 107.8366 107.7448 111.1995 110.9601 111.465 107.5289 107.7712 107.7379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 35 35 35 6 6 6 18 18 18 3 3 3 18 18 18 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 6 6 6 3 3 3 3 3 3 6 6 6 6 6 6 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 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 11 11 11 12 12 12 12 12 12 12 12 2 9 10 4 5 13 4 5 13 1 9 10 1 9 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 175.863 58.313 -62.1486 -67.9581 165.9152 50.9034 70.6253 -55.5014 -170.5132 72.7533 -170.8639 -46.2817 -65.9733 50.4095 174.9917 -62.437 58.6882 174.9944 61.6586 -177.2163 -60.9101 178.8779 -59.997 56.3093 -68.0107 169.7547 54.3521 164.3087 42.074 -73.3286 46.9489 -75.2858 169.3116 176.8183 56.3952 -61.0878 55.5364 -64.8867 177.6303 -61.2176 178.3592 60.8762 176.3475 53.7799 -61.7301 -62.0271 175.4054 59.8954 53.8486 -68.7189 175.7711 60.8185 -58.5732 -179.0982 -56.1656 -175.5573 63.9177 178.7684 59.3766 -61.1484 -173.4028 66.9294 -52.1393 -54.1375 -173.8053 67.1259 68.9772 -50.6906 -169.7593 179.6829 -60.2348 59.3002 -59.8894 60.1928 179.7279 57.0238 177.1061 -63.3589 59.0789 -60.559 179.3624 -179.3056 61.0565 -59.0221 -62.5509 177.8112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s6;s6;s7;s8;s3;s4;s4;s5;s5;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328117 0.000000 2.936876 1.497198 0.000000 2.982699 2.534733 1.546631 0.000000 4.413565 2.461080 1.545038 2.562047 0.000000 1.460251 1.471398 2.539283 3.312857 3.785681 0.000000 3.815113 3.172981 2.590779 1.532944 3.040421 4.171865 0.000000 5.144772 3.058530 2.550563 3.909607 1.534705 4.155921 4.547120 0.000000 2.422386 2.456645 3.856121 4.616773 4.861177 1.535102 5.153872 5.070738 0.000000 2.429563 2.504741 3.031282 4.006639 4.186646 1.529963 5.197115 4.159066 2.541985 0.000000 4.502834 4.502190 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2.188470 2.935354 1.110725 4.091494 2.942286 2.178709 4.861352 4.947530 4.415707 2.768665 3.074064 3.913073 3.339133 1.774328 0.000000 2.685405 1.026846 2.102785 2.902234 2.658508 2.058870 2.987353 3.385086 2.587539 3.389255 4.419633 4.509594 2.975238 3.269418 3.887574 3.631603 2.406672 0.000000 2.927866 2.829981 2.836591 2.173332 3.483267 3.476155 1.107938 4.856055 4.369597 4.663770 2.171962 5.822036 3.833762 2.513516 3.091196 3.885810 3.088454 2.393035 0.000000 4.427449 3.567608 2.896303 2.193083 2.840840 4.635634 1.108610 4.349670 5.660469 5.586459 2.179034 5.002643 3.873321 3.089304 2.530129 2.791747 2.395742 3.240575 1.785138 0.000000 5.066973 2.687688 2.775924 4.287695 2.167496 3.784810 4.953398 1.106805 4.209766 4.150886 6.469186 2.188803 2.916424 4.925778 4.712996 3.086411 2.553042 2.969833 4.902233 4.769299 0.000000 5.696988 3.521955 2.846110 4.173241 2.175344 4.551665 5.173242 1.109857 5.390432 4.452933 6.532884 2.181491 2.508189 4.842874 4.183831 2.506298 3.090838 4.083495 5.476427 4.979272 1.775088 0.000000 2.718944 2.662208 4.127752 4.827766 4.913932 2.184850 4.902895 5.251550 1.105251 3.511404 6.047487 6.374302 4.651047 4.726066 5.897535 5.936125 4.708101 2.368166 4.011501 5.382913 4.458135 5.818687 0.000000 2.717518 3.398736 4.735756 5.403969 5.828205 2.199738 5.845183 6.043647 1.105772 2.816679 6.840642 7.356033 4.890461 4.989395 6.405327 6.794665 5.918811 3.606312 5.089300 6.522190 5.237919 6.320072 1.787636 0.000000 3.456126 2.732845 4.103038 5.214090 4.823632 2.192141 5.741928 4.681017 1.103814 2.822580 7.027310 5.873433 4.246548 5.136355 6.137560 5.881280 4.931071 2.957614 5.093115 6.158755 3.729305 5.017028 1.795110 1.792804 0.000000 3.461095 2.725019 3.209784 4.292392 4.247733 2.194353 5.471165 4.103755 2.890193 1.104149 6.627683 5.587108 2.623267 4.063291 4.873418 5.003664 4.929029 3.663696 5.298406 5.999269 3.587342 3.839387 3.884183 3.282994 2.718339 0.000000 2.781020 3.423579 4.104414 4.694487 5.453798 2.183523 5.724801 5.653317 2.731416 1.105258 6.603543 7.166170 3.709124 4.070192 5.405943 6.179930 5.989002 4.215844 5.399393 6.505423 5.131973 5.494753 3.754884 2.536573 3.064376 1.790351 0.000000 2.671259 2.822335 2.840998 3.270560 4.267691 2.193581 4.569610 4.693801 3.510216 1.102677 5.422210 6.234880 2.248823 2.696463 3.781597 4.774841 4.976158 3.775630 4.564624 5.316093 4.507525 4.424873 4.348628 3.778029 3.865544 1.796965 1.783546 0.000000 4.919812 5.254205 4.817213 3.530806 5.250438 5.814924 2.205844 6.779268 6.801933 6.782270 1.106033 7.522711 5.668398 3.771561 3.824572 5.152476 4.864199 4.904529 2.531339 2.521333 7.096993 7.313293 6.424369 7.385367 7.594938 7.505816 7.449711 6.394716 0.000000 3.816441 4.701813 4.270080 2.821718 5.182303 4.912155 2.191905 6.656238 6.073697 5.622900 1.105955 7.702265 4.887266 2.548879 3.188243 5.164463 5.117358 4.653442 2.516794 3.101068 6.899221 6.982886 5.937694 6.492554 6.944815 6.474694 6.166977 5.102347 1.788559 0.000000 5.056770 5.185587 4.307806 2.823751 4.781147 5.791622 2.200132 6.303485 7.067825 6.399219 1.106995 7.115978 4.907409 3.095941 2.620838 4.402138 4.749091 5.156162 3.102283 2.554907 6.815344 6.599477 6.953388 7.672769 7.769435 7.051935 7.144291 5.766459 1.788521 1.787413 0.000000 7.353239 5.071493 4.307011 5.255102 2.838703 6.411675 5.690972 2.200899 7.133293 6.718232 6.974092 1.106863 4.482652 6.237858 5.091398 2.654765 3.105496 5.174928 6.109757 5.004475 3.114714 2.553656 7.222495 8.188614 6.802797 6.242861 7.799612 6.666295 7.492347 7.746320 6.917992 0.000000 6.886101 4.538219 4.273055 5.364640 2.846533 5.896360 5.512948 2.197808 6.287722 6.524585 6.937674 1.106781 4.732241 6.318960 5.554599 3.226945 2.587200 4.357352 5.618859 4.818644 2.550052 3.108149 6.179184 7.384405 5.911216 6.089563 7.550021 6.727808 7.305194 7.692652 7.148991 1.785512 0.000000 7.521318 5.120385 4.787960 6.083872 3.537070 6.310324 6.624341 2.203426 6.714251 6.547856 8.060188 1.105781 4.843046 6.930931 6.150374 3.843815 3.796455 5.256701 6.801237 6.083715 2.544194 2.526127 6.869623 7.742089 6.130720 5.858257 7.539507 6.748609 8.599408 8.712232 8.176456 1.787466 1.787021 0.000000 0.993657 3.259723 4.079812 4.022361 5.505466 2.075150 4.432347 6.261964 2.631930 2.672191 5.012138 7.685859 4.296985 3.256896 4.982018 6.202697 5.659424 3.558255 3.830511 5.387533 5.829618 6.467915 2.981500 2.443607 3.651085 3.710860 2.549661 2.940186 5.641998 4.409816 5.808849 8.260087 7.778459 8.331602 0.000000 0.7913153 0.6364238 0.4034783 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= 164 164 164 164 164 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7021 NPrTT= 34251 LenC2= 6646 LenP2D= 21966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.72D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -523.702329522638 -523.818839248315 -0.116509725677 -524.100869158294 -0.282029909979 -524.106661790658 -0.005792632364 -524.110661331041 -0.003999540383 -524.110734403392 -0.000073072350 -524.110741116018 -0.000006712627 -524.110965175206 -0.000224059188 -524.110965671986 -0.000000496780 -524.110965659843 0.000000012143 -524.110965726134 -0.000000066291 -524.110965727328 -0.000000001194 -524.110965727496 -0.000000000168 -524.110965727485 0.000000000010 -524.110965727497 -0.000000000012 -524.110965727 15 5.217000407661e+02 -2.804294281513e+03 9.661568156842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 939524096 MDV= 843350226 LenX= 843350226 LenY= 843322229 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.17610843e-01 4.51964022e-01 -1.31039153e-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 31 32 33 34 35 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 1 1 -0.004869902 -0.027803843 -0.002758751 -0.000375113 0.011863187 -0.011083384 0.000118671 0.001163781 -0.000552564 -0.010415724 0.000888629 -0.006735114 -0.002020739 0.002969817 -0.005074923 0.011217835 -0.000809000 0.012044216 0.003988761 0.000573406 0.000677520 -0.001372714 0.002146037 0.003426720 0.006366167 0.003883748 0.005621778 0.010517443 0.002718360 -0.002684674 -0.001695359 -0.002540033 0.003593906 0.003411138 0.003883637 -0.000154071 0.001599624 -0.003253588 0.010797715 0.006004863 -0.000317214 0.002607511 0.004323302 -0.002584820 -0.001554655 0.001517086 -0.000971187 -0.002389295 -0.001181927 0.000505457 0.001513545 -0.001209172 0.001442951 0.001951583 -0.001385051 -0.000187524 0.001317658 0.000410142 -0.000573098 0.000237317 -0.000700765 -0.002324482 -0.000550717 -0.000103583 -0.000948131 -0.002544842 -0.000674149 -0.005813085 0.002535375 -0.006403257 0.003949668 -0.004112153 0.003550085 0.002954912 0.000525402 0.003051401 0.002913148 0.001554128 -0.007612634 0.003111901 0.000516001 -0.000628228 -0.002022539 -0.002324516 0.000412949 -0.005311319 0.005413157 -0.005710431 0.002240354 -0.000958249 0.002994254 -0.002616254 -0.006006909 0.002991459 -0.005148262 -0.004308823 -0.000140414 -0.002101425 0.006654302 0.004284839 0.005993722 -0.000464590 -0.020260855 0.012123089 -0.006729602 0.027803843 0.005530388 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -524.119480628594 -524.119550882046 -0.000070253452 -524.119549527349 0.000001354697 -524.119551599837 -0.000002072488 -524.119779844881 -0.000228245044 -524.119780294352 -0.000000449470 -524.119780281951 0.000000012401 -524.119780314440 -0.000000032489 -524.119780315075 -0.000000000635 -524.119780315200 -0.000000000125 -524.119780315218 -0.000000000018 -524.119780315221 -0.000000000003 -524.119780315 12 5.212685670993e+02 -2.790471389480e+03 9.594881555243e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 939524096 MDV= 843350226 LenX= 843350226 LenY= 843322229 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738357 -13.973605 -9.978536 -9.915708 -9.885780 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63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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|34 H 1S|2S|35 H 1S|2S 1.13244 0.85937 0.94763 0.92778 0.96450 1.10898 1.33858 0.20799 0.42724 0.55107 1.15923 0.83110 0.81997 0.76371 1.02107 1.12451 0.93960 0.19261 0.36493 0.12430 1.17439 0.81405 0.72803 0.59974 0.85126 0.86279 0.86246 0.01955 0.02651 0.09572 1.17432 0.81416 0.72373 0.63718 0.92245 0.85876 0.87150 0.16918 0.04865 0.14488 1.17431 0.81416 0.72422 0.63677 0.86416 0.88201 0.90725 0.08344 0.13331 0.21893 1.17461 0.81404 0.75793 0.42302 0.75456 0.78847 0.90684 0.03640 0.05369 0.05350 1.17429 0.81430 0.72428 0.60659 0.90504 0.86585 0.88415 0.16360 0.07985 0.15439 1.17429 0.81426 0.72333 0.60793 0.86355 0.88141 0.90849 0.05831 0.15066 0.17615 1.17426 0.81424 0.72761 0.68832 0.91654 0.90218 0.89052 0.23307 0.19174 0.17704 1.17424 0.81428 0.72758 0.68319 0.92139 0.91794 0.87606 0.24512 0.22526 0.14482 1.17427 0.81435 0.72493 0.68929 0.90611 0.88092 0.91035 0.21431 0.16563 0.22125 1.17427 0.81436 0.72484 0.68555 0.87670 0.91414 0.90733 0.15604 0.22680 0.21929 0.52038 0.27477 0.51116 0.26667 0.51343 0.30952 0.51354 0.29099 0.51397 0.29497 0.50378 0.23998 0.51309 0.27777 0.51682 0.27932 0.51185 0.26334 0.51436 0.29888 0.50925 0.26483 0.51083 0.29222 0.50860 0.26304 0.50812 0.26344 0.51097 0.28092 0.51015 0.24676 0.51175 0.27808 0.51058 0.27124 0.51119 0.28534 0.51119 0.28183 0.51098 0.28091 0.51149 0.27431 0.49238 0.18660 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 34 35 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 H H -0.465579 -0.341030 -0.034499 -0.364821 -0.438560 0.236957 -0.372336 -0.358372 -0.715523 -0.729891 -0.701418 -0.699323 0.204846 0.222169 0.177046 0.195470 0.191056 0.256241 0.209142 0.203857 0.224811 0.186756 0.225917 0.196948 0.228356 0.228445 0.208111 0.243087 0.210163 0.218185 0.203467 0.206981 0.208116 0.214205 0.321022 0.00000 -2.33382001e-01 5.64525768e-01 -7.10238319e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5932 1.4349 -0.1805 1.5631 -75.0392 -78.3977 -76.3711 -5.9695 0.2936 -0.2997 1.5635 -1.7950 0.2315 -5.9695 0.2936 -0.2997 -40.3778 15.1257 0.6954 -4.5873 16.6434 -6.2757 -0.3890 1.5000 -1.6119 0.2700 -1968.4106 -1728.5371 -365.4540 -73.1858 -4.6540 -31.5929 -31.5761 -4.5545 -27.1207 -610.6464 -410.9718 -346.8981 -7.3804 -5.4130 -7.3478 0 -524.1197803 2.667E-9 5.597E-6 1.1624244,-1.3345675,0.1721431,-4.4381596,0.218314,-0.2228121 C01 [X(C10H23N1O1)] -0.233382 0.5645258 -0.0710238 @ -0.000007654 0.000003210 -0.000014084 -0.000002507 0.000009644 0.000010252 0.000005239 -0.000005779 -0.000017907 0.000005201 0.000005490 0.000005612 -0.000001775 -0.000003326 0.000004211 -0.000000108 -0.000007673 0.000022074 0.000003180 0.000002176 -0.000000898 0.000005157 0.000003716 -0.000000218 -0.000001971 -0.000007750 -0.000007086 0.000002518 -0.000000783 -0.000009992 -0.000002151 -0.000001691 -0.000008795 0.000000129 -0.000003850 0.000003894 0.000003099 0.000001184 -0.000003817 0.000001370 0.000007728 -0.000004095 -0.000000918 -0.000000013 -0.000006772 -0.000003103 -0.000002158 0.000000477 0.000001784 -0.000000287 -0.000001766 -0.000005597 -0.000008311 0.000006364 -0.000004568 0.000003780 -0.000004126 -0.000009484 -0.000003418 -0.000003647 -0.000000275 -0.000006542 0.000004844 0.000003324 -0.000001911 0.000005433 0.000001057 0.000005980 0.000001906 0.000003277 0.000003356 0.000003157 0.000004819 0.000001348 0.000004673 0.000006083 0.000005621 0.000003067 0.000002857 0.000003984 0.000005196 0.000001729 0.000007390 0.000005789 -0.000005916 0.000000811 -0.000007741 -0.000004632 -0.000000477 -0.000008365 -0.000004651 0.000002597 -0.000007109 0.000001611 -0.000004409 0.000004311 -0.000000633 -0.000005207 0.000003784 0.000002048 -0.000005084 0.000004785 0.000001461 0.000000652 0.000006587 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s6;s6;s7;s8;s3;s4;s4;s5;s5;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000276979 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s6;s6;s7;s8;s3;s4;s4;s5;s5;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23837.inp" -scrdir="/scratch/" chk=000276979-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276979 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 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 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 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 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 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| 0.000300 0.000072 0.096560 0.029346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.653974e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.5949038441 166 380 166 49 49 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 35 35 35 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 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s6;s6;s7;s8;s3;s4;s4;s5;s5;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411184 0.000000 3.172650 1.485914 0.000000 3.119869 2.567258 1.560752 0.000000 4.567276 2.461804 1.551857 2.582484 0.000000 1.533884 1.441792 2.574423 3.280040 3.833837 0.000000 3.510549 3.178883 2.622371 1.545760 3.157385 3.971353 0.000000 5.422115 3.074213 2.591666 3.955291 1.544375 4.312560 4.665887 0.000000 2.478971 2.433199 3.857020 4.684783 4.814550 1.544678 5.101340 5.018726 0.000000 2.486698 2.483478 3.037336 3.782216 4.361811 1.543440 4.894061 4.592236 2.555959 0.000000 4.258543 4.574310 3.982618 2.562530 4.590041 5.102672 1.544311 6.120533 6.258462 5.907746 0.000000 6.814750 4.437331 3.967224 5.147521 2.573832 5.744325 5.592290 1.543709 6.292475 6.119072 7.006305 0.000000 3.538843 2.097235 1.108970 2.166322 2.155441 2.776987 3.539651 2.703505 4.126209 2.627793 4.728090 4.183242 0.000000 2.496845 2.804493 2.178912 1.106376 3.521902 2.996743 2.162007 4.744424 4.468518 3.328999 2.746894 6.063783 2.474233 0.000000 4.137450 3.489617 2.180086 1.111398 2.813391 4.241173 2.181686 4.142179 5.691779 4.476381 2.813684 5.208054 2.448905 1.789035 0.000000 5.257723 3.410663 2.175270 2.673951 1.109069 4.703952 3.253488 2.182981 5.821795 5.083409 4.466788 2.838857 2.575231 3.701732 2.459513 0.000000 4.690329 2.657605 2.188471 2.935355 1.110725 4.091495 2.942286 2.178708 4.861352 4.947530 4.415708 2.768664 3.074063 3.913073 3.339133 1.774328 0.000000 2.685404 1.026845 2.102784 2.902234 2.658509 2.058870 2.987352 3.385086 2.587539 3.389254 4.419632 4.509594 2.975238 3.269417 3.887574 3.631603 2.406672 0.000000 2.927866 2.829981 2.836591 2.173333 3.483267 3.476155 1.107938 4.856055 4.369597 4.663769 2.171963 5.822036 3.833762 2.513516 3.091197 3.885811 3.088455 2.393035 0.000000 4.427449 3.567608 2.896303 2.193083 2.840840 4.635634 1.108610 4.349670 5.660469 5.586458 2.179034 5.002642 3.873320 3.089304 2.530129 2.791747 2.395743 3.240575 1.785138 0.000000 5.066973 2.687688 2.775924 4.287695 2.167496 3.784811 4.953397 1.106804 4.209766 4.150886 6.469186 2.188802 2.916423 4.925778 4.712996 3.086410 2.553041 2.969834 4.902232 4.769299 0.000000 5.696988 3.521955 2.846110 4.173241 2.175344 4.551666 5.173242 1.109857 5.390431 4.452933 6.532884 2.181491 2.508189 4.842874 4.183831 2.506298 3.090838 4.083495 5.476428 4.979272 1.775088 0.000000 2.718944 2.662209 4.127752 4.827767 4.913933 2.184850 4.902895 5.251550 1.105252 3.511404 6.047487 6.374302 4.651047 4.726066 5.897535 5.936125 4.708101 2.368166 4.011501 5.382913 4.458135 5.818687 0.000000 2.717518 3.398736 4.735755 5.403969 5.828205 2.199737 5.845182 6.043646 1.105772 2.816679 6.840642 7.356033 4.890460 4.989395 6.405327 6.794665 5.918811 3.606312 5.089299 6.522190 5.237920 6.320071 1.787636 0.000000 3.456126 2.732846 4.103038 5.214091 4.823632 2.192141 5.741928 4.681018 1.103814 2.822580 7.027310 5.873434 4.246548 5.136356 6.137560 5.881280 4.931071 2.957614 5.093115 6.158756 3.729306 5.017028 1.795110 1.792803 0.000000 3.461095 2.725019 3.209783 4.292392 4.247732 2.194353 5.471164 4.103755 2.890193 1.104150 6.627682 5.587108 2.623266 4.063291 4.873418 5.003664 4.929029 3.663696 5.298405 5.999269 3.587342 3.839387 3.884183 3.282994 2.718339 0.000000 2.781019 3.423578 4.104413 4.694487 5.453798 2.183522 5.724800 5.653316 2.731415 1.105258 6.603542 7.166169 3.709124 4.070191 5.405942 6.179930 5.989001 4.215842 5.399393 6.505422 5.131973 5.494752 3.754883 2.536572 3.064375 1.790351 0.000000 2.671259 2.822335 2.840997 3.270560 4.267690 2.193581 4.569610 4.693801 3.510216 1.102677 5.422209 6.234879 2.248823 2.696463 3.781597 4.774840 4.976157 3.775630 4.564623 5.316093 4.507525 4.424872 4.348627 3.778029 3.865544 1.796964 1.783546 0.000000 4.919812 5.254205 4.817214 3.530806 5.250438 5.814925 2.205845 6.779268 6.801934 6.782270 1.106034 7.522711 5.668398 3.771561 3.824572 5.152476 4.864200 4.904529 2.531339 2.521333 7.096994 7.313293 6.424370 7.385367 7.594938 7.505816 7.449711 6.394716 0.000000 3.816442 4.701813 4.270080 2.821718 5.182304 4.912156 2.191905 6.656238 6.073697 5.622900 1.105954 7.702265 4.887266 2.548879 3.188243 5.164463 5.117358 4.653441 2.516794 3.101068 6.899221 6.982886 5.937694 6.492554 6.944815 6.474694 6.166977 5.102347 1.788559 0.000000 5.056770 5.185587 4.307806 2.823750 4.781147 5.791622 2.200133 6.303485 7.067825 6.399218 1.106996 7.115978 4.907410 3.095940 2.620838 4.402138 4.749092 5.156162 3.102283 2.554907 6.815344 6.599478 6.953389 7.672769 7.769435 7.051934 7.144290 5.766458 1.788522 1.787413 0.000000 7.353239 5.071493 4.307011 5.255102 2.838703 6.411676 5.690972 2.200899 7.133293 6.718232 6.974092 1.106863 4.482651 6.237858 5.091398 2.654765 3.105495 5.174929 6.109757 5.004475 3.114714 2.553656 7.222495 8.188613 6.802798 6.242861 7.799611 6.666295 7.492347 7.746320 6.917992 0.000000 6.886101 4.538219 4.273056 5.364641 2.846533 5.896361 5.512947 2.197808 6.287723 6.524586 6.937675 1.106782 4.732241 6.318960 5.554599 3.226945 2.587200 4.357353 5.618859 4.818644 2.550052 3.108150 6.179185 7.384405 5.911217 6.089564 7.550021 6.727809 7.305194 7.692652 7.148991 1.785512 0.000000 7.521318 5.120385 4.787959 6.083872 3.537070 6.310324 6.624341 2.203426 6.714250 6.547856 8.060188 1.105781 4.843046 6.930930 6.150374 3.843815 3.796454 5.256701 6.801237 6.083715 2.544193 2.526126 6.869623 7.742089 6.130720 5.858257 7.539506 6.748609 8.599407 8.712232 8.176456 1.787466 1.787021 0.000000 0.993658 3.259723 4.079812 4.022362 5.505466 2.075150 4.432347 6.261965 2.631931 2.672190 5.012138 7.685859 4.296986 3.256896 4.982019 6.202697 5.659424 3.558254 3.830511 5.387534 5.829618 6.467915 2.981500 2.443606 3.651085 3.710860 2.549661 2.940186 5.641999 4.409816 5.808849 8.260087 7.778459 8.331602 0.000000 C10H23NO 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 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s6;s6;s7;s8;s3;s4;s4;s5;s5;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7913154 0.6364238 0.4034784 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= 7021 NPrTT= 34251 LenC2= 6646 LenP2D= 21966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.72D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -523.724776703737 -523.829573721906 -0.104797018169 -524.103525514863 -0.273951792957 -524.113213586003 -0.009688071140 -524.119487553653 -0.006273967650 -524.119696823932 -0.000209270279 -524.119704409626 -0.000007585694 -524.119766534327 -0.000062124701 -524.119767033329 -0.000000499002 -524.119767038710 -0.000000005381 -524.119767119945 -0.000000081235 -524.119767123613 -0.000000003668 -524.119767123797 -0.000000000184 -524.119767123826 -0.000000000029 -524.119767123832 -0.000000000006 -524.119767124 15 5.212686522807e+02 -2.790471516488e+03 9.594881932396e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502803. IVT= 103564 IEndB= 103564 NGot= 939524096 MDV= 843349942 LenX= 843349942 LenY= 843321945 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= 13861 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98409303. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.73D-15 1.00D-09 XBig12= 1.09D+02 2.52D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.73D-15 1.00D-09 XBig12= 1.01D+01 4.68D-01. 105 vectors produced by pass 2 Test12= 5.73D-15 1.00D-09 XBig12= 1.75D-02 1.33D-02. 105 vectors produced by pass 3 Test12= 5.73D-15 1.00D-09 XBig12= 2.39D-06 1.51D-04. 37 vectors produced by pass 4 Test12= 5.73D-15 1.00D-09 XBig12= 7.17D-11 5.78D-07. 3 vectors produced by pass 5 Test12= 5.73D-15 1.00D-09 XBig12= 2.69D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 460 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.246 0.752 127.042 -0.110 0.009 104.205 193.708 2.511 183.576 0.500 -0.104 174.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1758.100S 2018-03-21T02:20:48.000+01:00 -18.73836 -13.97360 -9.97854 -9.91571 -9.88578 -9.88572 -9.88049 -9.87842 -9.87395 -9.87395 -9.86856 -9.86785 -0.90504 -0.81360 -0.71687 -0.68781 -0.67531 -0.63881 -0.62352 -0.59242 -0.54445 -0.52158 -0.51229 -0.48533 -0.44099 -0.42163 -0.41707 -0.39109 -0.38538 -0.37501 -0.36740 -0.35792 -0.35475 -0.34418 -0.33842 -0.33304 -0.32376 -0.31705 -0.31470 -0.30142 -0.29043 -0.28469 -0.27312 -0.27084 -0.26605 -0.26127 -0.25298 -0.20628 -0.17263 0.04846 0.07602 0.08896 0.09687 0.10200 0.11390 0.11599 0.11963 0.12055 0.13111 0.13564 0.14034 0.14978 0.15576 0.16434 0.16729 0.17857 0.18134 0.18397 0.18625 0.19105 0.19333 0.19464 0.19817 0.20110 0.21140 0.21443 0.22425 0.22919 0.23613 0.24303 0.24911 0.25836 0.27490 0.28251 0.28489 0.29217 0.29561 0.30212 0.31157 0.32289 0.32860 0.33121 0.34099 0.34981 0.35506 0.36824 0.38196 0.39192 0.40506 0.41374 0.42735 0.44200 0.44531 0.46591 0.49253 0.50292 0.50419 0.51289 0.53359 0.58327 0.61181 0.64372 0.67786 0.68549 0.72913 0.75471 0.80152 0.82185 0.84327 0.88202 0.90524 0.91226 0.92745 0.96070 0.96895 0.97295 0.99456 1.00967 1.03408 1.03834 1.05166 1.06081 1.07688 1.08614 1.09293 1.09752 1.09971 1.11730 1.12985 1.13432 1.14305 1.17292 1.17972 1.21150 1.22585 1.24496 1.27680 1.28451 1.30897 1.32449 1.43754 1.48229 1.55871 1.74466 22.47321 22.51236 22.57214 22.61990 22.63164 22.63927 22.65926 22.67955 22.69854 22.70207 31.54909 41.53585 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 34 35 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 H H -0.465621 -0.340908 -0.034650 -0.364657 -0.438612 0.236907 -0.372207 -0.358272 -0.715461 -0.729961 -0.701455 -0.699424 0.204867 0.222097 0.177009 0.195499 0.191079 0.256226 0.209108 0.203821 0.224816 0.186731 0.225891 0.196938 0.228337 0.228464 0.208130 0.243104 0.210160 0.218181 0.203464 0.207007 0.208143 0.214221 0.321027 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 -0.144594 -0.084682 0.170217 0.034449 -0.052033 0.236907 0.040722 0.053276 -0.064296 -0.050263 -0.069649 -0.070053 0.00000 -1.92782585e-01 -5.76530565e-01 9.36748296e-02 1.33246088e+02 7.51679104e-01 1.27041903e+02 -1.09656812e-01 9.35348199e-03 1.04204616e+02 -15.2120 -0.0002 0.0002 0.0006 6.4470 12.8773 20.5623 56.9626 58.5307 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 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|A|A|A|A|A|A 20.4593 56.2921 58.3986 68.7426 79.8148 91.1367 169.7062 186.9921 220.6152 225.5847 226.7363 232.1278 269.4321 276.2374 279.0429 287.9084 310.6756 345.2127 365.5668 433.0771 444.6662 463.3091 557.0684 572.6378 651.4200 691.5753 736.1516 742.0522 805.9625 839.4551 851.3840 865.2408 900.8682 918.7294 946.1351 977.9013 997.9913 1015.7061 1046.2605 1050.9046 1058.8910 1079.4392 1089.9394 1125.2787 1141.8547 1145.9397 1167.1799 1210.4825 1240.0903 1247.3124 1257.2962 1282.7543 1294.3662 1301.3829 1319.7577 1332.0829 1341.2340 1353.2114 1367.5462 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