Gaussian 09 GINC-KIMIK2132 CBGUSER 000076039 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,12,7,6,8,5,9,3,4,2,1/E:(1,2)/CRV:8.3,11.2/rA:29ON2CCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24018.inp" -scrdir="/scratch/" chk=000076039.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076039 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 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 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 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 29 9 4 5 10 11 6 9 12 7 8 13 7 14 15 16 17 9 18 19 20 21 22 23 24 25 26 27 28 1.3967 0.9721 1.2885 1.5562 1.5565 1.5427 1.5413 1.5474 1.5234 1.5099 1.5507 1.5487 1.0927 1.5464 1.0953 1.0963 1.0952 1.095 1.5083 1.0928 1.0931 1.0959 1.0961 1.0922 1.0932 1.0958 1.0963 1.095 1.0946 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 10 3 3 3 6 6 9 3 3 3 7 7 8 4 4 4 7 7 14 5 5 5 6 6 16 5 5 5 9 9 18 2 2 4 3 3 3 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 9 5 10 11 10 11 11 6 9 12 9 12 12 7 8 13 8 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 4 8 8 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.5975 108.4306 92.589 114.639 114.991 114.2903 113.7628 106.4892 103.6378 99.3983 117.7803 103.0707 114.999 115.6806 102.8599 104.2531 115.442 107.2231 113.0743 113.0099 102.9462 112.3081 112.3114 110.7913 110.7891 107.7062 103.306 112.4664 111.3427 111.6956 110.6654 107.4102 97.8726 112.4103 112.6582 111.0381 112.038 110.3252 125.1408 124.6292 110.2192 110.7518 110.2458 114.2994 107.692 106.6241 106.9264 114.1578 110.418 110.6975 107.3761 106.2067 107.6856 111.39 111.3747 110.9603 108.0866 107.1556 107.6859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 1 1 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 9 9 9 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 4 4 4 14 14 14 15 15 15 5 5 18 18 19 19 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 2 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 4 8 6 9 12 6 9 12 6 9 12 7 8 13 7 8 13 7 8 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 14 15 7 14 15 7 14 15 2 8 2 8 2 8 26 27 28 26 27 28 26 27 28 6 16 17 6 16 17 6 16 17 9 18 19 9 18 19 9 18 19 5 16 17 5 16 17 5 16 17 2 4 2 4 2 4 179.987 178.6883 -0.0007 -54.0604 51.9635 177.6724 64.2187 170.2426 -64.0485 -171.8423 -65.8184 59.8905 54.4517 -57.3472 178.0791 -64.1205 -175.9194 59.5069 173.2672 61.4683 -63.1054 71.0003 -169.9126 -49.4476 176.1607 -64.7522 55.7128 -57.3521 61.735 -177.8 44.6807 165.7596 -75.0856 -60.3701 60.7088 179.8636 172.8265 -66.0945 53.0603 34.2523 -84.9574 153.461 -68.9761 171.8142 50.2326 164.2168 45.0071 -76.5745 147.9604 -33.1891 -105.5539 73.2965 20.8185 -160.3311 -60.8962 59.8577 179.8104 176.4415 -62.8047 57.148 56.3691 177.123 -62.9244 -36.0689 -156.6576 82.7313 73.5137 -47.075 -167.6861 -161.2543 78.157 -42.4541 37.7478 -78.9338 155.665 -70.8645 172.4538 47.0526 163.8647 47.1831 -78.2181 1.1317 122.2439 -118.137 121.3902 -117.4976 2.1214 -119.1295 1.9827 121.6018 176.585 -2.2726 -65.6702 115.4722 58.1913 -120.6663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5542 LenP2D= 19655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.46D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00233 0.00370 0.00553 0.00749 0.01048 0.01356 0.02143 0.02398 0.03012 0.03588 0.03627 0.03842 0.04031 0.04236 0.04519 0.05117 0.05172 0.05182 0.05315 0.05428 0.05549 0.05583 0.05675 0.05721 0.05763 0.06048 0.06765 0.06914 0.06988 0.07606 0.07868 0.08232 0.09120 0.09309 0.10650 0.11870 0.13139 0.15356 0.15732 0.16000 0.16000 0.16000 0.16000 0.16005 0.16064 0.16082 0.16244 0.18146 0.19947 0.22303 0.23720 0.24005 0.25685 0.26109 0.26652 0.27978 0.28364 0.28704 0.29583 0.30921 0.31541 0.34091 0.34100 0.34111 0.34140 0.34144 0.34173 0.34206 0.34228 0.34247 0.34268 0.34332 0.34402 0.34466 0.34527 0.34665 0.34999 0.42357 0.52774 0.73847 RFO step: Lambda=-9.07472337D-07. 1 2 3 0.00144758 0.00000127 0.00000000 0.00000108 0.00000016 0.00000016 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 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 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.81463 1.87375 2.46855 3.01079 2.97878 2.92073 2.92680 2.97952 2.89674 2.88750 2.94878 2.94150 2.08430 2.96806 2.08882 2.08554 2.08704 2.08650 2.88398 2.08916 2.08840 2.09057 2.09126 2.08237 2.08478 2.09100 2.08980 2.08706 2.08919 2.08695 1.77372 1.90950 1.63127 1.99112 1.97737 1.98916 1.99009 1.88002 1.77098 1.74088 2.06626 1.81400 2.00238 2.02775 1.79409 1.79191 2.00807 1.86290 1.99547 1.98880 1.81950 1.91211 1.93545 1.95293 1.96997 1.87413 1.79641 1.94264 1.94842 1.96013 1.94656 1.87117 1.76600 1.98045 1.98285 1.92699 1.95060 1.85840 2.13341 2.26134 1.88842 1.92976 1.91901 1.98010 1.87238 1.88035 1.87832 1.97597 1.92692 1.92494 1.88526 1.87255 1.87451 1.94338 1.93126 1.93362 1.89536 1.86967 1.88846 3.12784 3.12073 -0.01472 -0.93866 0.92028 3.13668 1.12470 2.98363 -1.08315 -2.99889 -1.13996 1.07644 0.96760 -0.96473 -3.13518 -1.09738 -3.02971 1.08303 3.01724 1.08491 -1.08554 1.18579 -3.03310 -0.92886 3.03120 -1.18769 0.91655 -1.02542 1.03888 -3.14007 0.81590 2.93195 -1.28237 -1.02202 1.09403 -3.12029 3.03514 -1.13200 0.93687 0.59185 -1.50082 2.71672 -1.20928 2.98124 0.91560 2.84104 0.74837 -1.31727 2.55464 -0.59194 -1.90456 1.23205 0.31256 -2.83402 -1.06003 1.04970 -3.13893 3.13138 -1.04208 1.05247 1.01154 3.12127 -1.06736 -0.63306 -2.73616 1.45684 1.24571 -0.85739 -2.94757 -2.82169 1.35840 -0.73179 0.62879 -1.43513 2.72186 -1.25153 2.96773 0.84154 2.81191 0.74799 -1.37820 0.01785 2.10890 -2.07334 2.08277 -2.10936 -0.00842 -2.08403 0.00702 2.10796 3.12269 -0.01344 -1.05828 2.08878 1.00680 -2.12932 0.00005 0.00002 0.00012 -0.00002 -0.00001 0.00014 -0.00006 0.00007 -0.00003 -0.00003 0.00011 0.00009 0.00001 0.00010 0.00003 0.00002 0.00006 0.00004 0.00011 0.00001 0.00000 0.00003 0.00003 0.00003 0.00012 0.00003 0.00003 0.00004 0.00007 0.00004 0.00002 0.00004 0.00002 -0.00002 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00000 0.00004 0.00001 -0.00006 0.00004 -0.00006 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00004 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00006 0.00011 -0.00011 0.00000 0.00000 -0.00001 0.00007 0.00001 -0.00004 -0.00003 -0.00004 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 0.00006 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00011 -0.00011 0.00002 0.00007 -0.00002 0.00006 0.00011 0.00002 0.00007 0.00011 0.00003 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 -0.00002 -0.00003 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00005 0.00005 0.00006 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00003 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00005 0.00005 0.00004 -0.00041 0.00001 -0.00002 -0.00005 0.00006 -0.00008 -0.00012 0.00003 -0.00001 0.00010 -0.00005 -0.00018 0.00004 0.00008 0.00000 -0.00002 -0.00002 -0.00003 0.00012 0.00004 -0.00002 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00005 -0.00004 0.00017 0.00012 -0.00022 0.00015 -0.00021 0.00000 0.00007 -0.00035 0.00005 0.00012 0.00004 0.00004 0.00034 -0.00047 0.00008 -0.00008 0.00011 -0.00002 0.00006 0.00006 -0.00016 0.00008 -0.00004 0.00000 0.00004 -0.00002 -0.00006 0.00001 0.00002 0.00000 0.00009 -0.00007 0.00000 0.00005 -0.00004 -0.00002 -0.00012 0.00011 0.00001 -0.00006 -0.00005 0.00002 -0.00002 0.00003 0.00008 -0.00015 0.00001 -0.00001 0.00004 0.00009 0.00003 -0.00003 -0.00008 0.00005 0.00004 0.00001 0.00001 0.00164 -0.00142 -0.00118 0.00030 0.00035 0.00015 0.00060 0.00065 0.00045 0.00051 0.00056 0.00036 -0.00063 -0.00050 -0.00019 -0.00090 -0.00077 -0.00047 -0.00085 -0.00072 -0.00041 0.00036 0.00027 0.00035 0.00073 0.00064 0.00072 0.00057 0.00048 0.00055 0.00035 0.00031 0.00035 0.00039 0.00034 0.00038 0.00034 0.00030 0.00034 0.00024 0.00008 0.00014 0.00056 0.00040 0.00047 0.00039 0.00023 0.00029 0.00024 0.00005 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0.00082 0.00115 0.00082 0.00050 0.00083 -0.00028 -0.00029 -0.00060 0.00001 0.00000 -0.00031 0.00040 0.00039 0.00008 -0.00057 -0.00025 0.00019 0.00051 0.00024 0.00056 0.00328 0.00330 0.00335 0.00196 0.00199 0.00204 0.00199 0.00202 0.00207 0.00069 0.00038 0.00053 0.00031 0.00000 0.00015 0.00031 0.00001 0.00016 0.00098 0.00138 0.00070 0.00034 0.00074 0.00006 0.00078 0.00118 0.00050 -0.00025 0.00032 0.00007 0.00028 0.00085 0.00060 -0.00024 0.00033 0.00008 -0.00009 -0.00045 -0.00050 -0.00086 0.00060 0.00024 2.81508 1.87375 2.46872 3.01070 2.97862 2.92120 2.92678 2.97949 2.89679 2.88732 2.94917 2.94207 2.08429 2.96803 2.08888 2.08562 2.08719 2.08662 2.88449 2.08911 2.08841 2.09064 2.09130 2.08251 2.08503 2.09108 2.08987 2.08717 2.08938 2.08704 1.77368 1.90969 1.63119 1.99137 1.97727 1.98981 1.98941 1.87998 1.77182 1.74033 2.06620 1.81416 2.00258 2.02725 1.79485 1.79124 2.00820 1.86310 1.99491 1.98898 1.81938 1.91269 1.93563 1.95275 1.96968 1.87400 1.79640 1.94310 1.94816 1.96020 1.94654 1.87095 1.76560 1.98032 1.98240 1.92691 1.95075 1.85924 2.13393 2.26078 1.88847 1.92981 1.91904 1.98044 1.87248 1.88005 1.87807 1.97592 1.92679 1.92525 1.88511 1.87239 1.87469 1.94352 1.93166 1.93356 1.89509 1.86957 1.88832 3.12780 3.11982 -0.01603 -0.93780 0.92136 3.13663 1.12633 2.98548 -1.08243 -2.99720 -1.13804 1.07723 0.96645 -0.96612 -3.13640 -1.09897 -3.03155 1.08137 3.01573 1.08315 -1.08712 1.18600 -3.03271 -0.92855 3.03184 -1.18687 0.91729 -1.02523 1.03925 -3.13978 0.81649 2.93222 -1.28176 -1.02088 1.09484 -3.11914 3.03596 -1.13150 0.93770 0.59156 -1.50111 2.71612 -1.20926 2.98124 0.91529 2.84144 0.74876 -1.31719 2.55407 -0.59218 -1.90437 1.23256 0.31280 -2.83346 -1.05675 1.05300 -3.13558 3.13334 -1.04009 1.05451 1.01354 3.12329 -1.06529 -0.63238 -2.73578 1.45737 1.24602 -0.85739 -2.94742 -2.82138 1.35840 -0.73163 0.62976 -1.43376 2.72256 -1.25119 2.96848 0.84161 2.81269 0.74917 -1.37770 0.01760 2.10922 -2.07328 2.08305 -2.10851 -0.00783 -2.08427 0.00736 2.10804 3.12260 -0.01388 -1.05878 2.08793 1.00740 -2.12908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000041 0.006350 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.688989e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 29 9 4 5 10 11 6 9 12 7 8 13 7 14 15 16 17 9 18 19 20 21 22 23 24 25 26 27 28 1.4894 0.9915 1.3063 1.5932 1.5763 1.5456 1.5488 1.5767 1.5329 1.528 1.5604 1.5566 1.103 1.5706 1.1054 1.1036 1.1044 1.1041 1.5261 1.1055 1.1051 1.1063 1.1066 1.1019 1.1032 1.1065 1.1059 1.1044 1.1055 1.1044 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 1 4 4 4 5 5 10 3 3 3 6 6 9 3 3 3 7 7 8 4 4 4 7 7 14 5 5 5 6 6 16 5 5 5 9 9 18 2 2 4 3 3 3 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 9 5 10 11 10 11 11 6 9 12 9 12 12 7 8 13 8 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 4 8 8 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.6269 109.4062 93.4649 114.0829 113.295 113.9707 114.0239 107.717 101.4697 99.7451 118.3879 103.9347 114.7279 116.1815 102.7937 102.6691 115.0537 106.7362 114.3322 113.9496 104.2494 109.5559 110.8933 111.8948 112.8711 107.3797 102.9267 111.3052 111.6363 112.3071 111.5295 107.2103 101.1841 113.4717 113.6089 110.4084 111.7613 106.4785 122.2351 129.5655 108.1986 110.5671 109.9513 113.4514 107.2792 107.7361 107.6198 113.2148 110.4042 110.2911 108.0175 107.289 107.4017 111.3474 110.6531 110.7884 108.5961 107.1243 108.2006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D88 D89 D90 D91 D92 D93 D94 D95 29 1 1 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 9 9 9 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 4 4 4 14 14 14 15 15 15 5 5 18 18 19 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 2 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 8 6 9 12 6 9 12 6 9 12 7 8 13 7 8 13 7 8 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 14 15 7 14 15 7 14 15 2 8 2 8 2 8 26 27 28 26 27 28 26 27 28 6 16 17 6 16 17 6 16 17 9 18 19 9 18 19 9 18 19 5 16 17 5 16 17 5 16 17 2 4 2 4 2 179.212 178.8045 -0.8436 -53.7811 52.728 179.7184 64.4404 170.9494 -62.0601 -171.824 -65.315 61.6755 55.4393 -55.2752 -179.6327 -62.8753 -173.5897 62.0528 172.8749 62.1605 -62.197 67.9408 -173.7836 -53.2199 173.6749 -68.0495 52.5142 -58.7523 59.5233 -179.913 46.7476 167.9881 -73.4743 -58.5573 62.6832 -178.7792 173.9008 -64.8588 53.6788 33.9102 -85.9908 155.6567 -69.2865 170.8125 52.46 162.7795 42.8784 -75.4741 146.37 -33.9155 -109.1234 70.5911 17.9083 -162.3772 -60.7351 60.1434 -179.8475 179.4146 -59.7069 60.3022 57.9571 178.8356 -61.1553 -36.2719 -156.7705 83.4707 71.3741 -49.1246 -168.8833 -161.6709 77.8305 -41.9282 36.0267 -82.2272 155.9511 -71.7075 170.0386 48.2169 161.1104 42.8565 -78.9652 1.0226 120.8312 -118.7939 119.3339 -120.8575 -0.4826 -119.4063 0.4023 120.7772 178.9169 -0.7698 -60.6348 119.6785 57.6855 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:10,11,12,7,6,8,5,9,3,4,2,1/E:(1,2)/CRV:8.3,11.2/rA:29ON2CCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.396748 0.000000 4.405099 3.543523 0.000000 3.661267 2.498175 1.556209 0.000000 4.044786 3.569402 1.556493 2.250175 0.000000 4.331253 3.327498 2.439604 1.547365 2.428947 0.000000 4.573616 3.952305 2.429321 2.420321 1.550662 1.546426 0.000000 2.588623 2.478773 2.451135 2.486809 1.548687 2.963658 2.495018 0.000000 2.179276 1.288538 2.348801 1.523420 2.305088 2.404446 2.806953 1.508339 0.000000 5.914762 4.958485 1.542705 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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 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 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 1.13242 0.85930 0.95952 0.92393 0.97304 1.18177 1.26568 0.21194 0.41216 0.48819 1.16004 0.82989 0.91652 0.78052 0.88613 1.01375 0.92269 0.07086 0.22284 0.23766 1.17438 0.81396 0.72178 0.48530 0.85892 0.85554 0.85670 -0.06592 -0.00525 -0.05684 1.17432 0.81381 0.72241 0.54533 0.84950 0.89050 0.86094 -0.06340 -0.02623 -0.04313 1.17434 0.81402 0.72138 0.60133 0.86120 0.87619 0.87716 0.07665 0.10462 0.13106 1.17427 0.81412 0.72166 0.62922 0.92616 0.85638 0.88731 0.29382 0.10839 0.15261 1.17427 0.81418 0.72282 0.61907 0.92734 0.88719 0.85375 0.25726 0.15195 0.09042 1.17421 0.81413 0.72583 0.61856 0.88111 0.89375 0.92312 0.09281 0.17777 0.25010 1.17441 0.81378 0.76435 0.38139 0.89446 0.86009 0.80283 -0.03654 0.17254 0.19089 1.17421 0.81422 0.72357 0.71745 0.87457 0.92477 0.92741 0.15750 0.24091 0.24796 1.17421 0.81422 0.72302 0.71431 0.93140 0.91428 0.88171 0.25097 0.21630 0.16804 1.17416 0.81426 0.72331 0.72037 0.93108 0.88292 0.93172 0.23337 0.16674 0.25205 0.52448 0.22187 0.52037 0.23103 0.51863 0.24303 0.51995 0.26316 0.52118 0.24164 0.51488 0.21366 0.51379 0.24653 0.51489 0.26743 0.51416 0.26619 0.51906 0.24196 0.51728 0.23691 0.51448 0.26755 0.51457 0.26739 0.51454 0.25708 0.51573 0.27205 0.51253 0.25540 0.49630 0.13810 -0.7547 0.3705 0.0903 0.8456 -68.6220 -74.6720 -73.4351 -0.3986 0.0030 -0.9054 3.6211 -2.4290 -1.1921 -0.3986 0.0030 -0.9054 60.4467 7.4260 -1.0358 2.9463 -5.5336 -1.4615 3.5223 3.5158 0.4388 -3.8388 -981.4381 -645.2802 -576.3894 -55.1900 4.5854 4.8117 -3.1273 -0.7069 9.0127 -315.9940 -300.7705 -204.0601 -6.0857 -0.7418 -4.8810 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:10,11,12,7,6,8,5,9,3,4,2,1/E:(1,2)/CRV:8.3,11.2/rA:29ON2CCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489440 0.000000 4.555800 3.580874 0.000000 3.762339 2.488436 1.593243 0.000000 4.254126 3.673829 1.576302 2.307967 0.000000 4.486498 3.388118 2.454269 1.576695 2.449150 0.000000 4.794933 4.072918 2.451330 2.484338 1.560427 1.570627 0.000000 2.782724 2.564215 2.446204 2.477918 1.556576 2.945761 2.501349 0.000000 2.284250 1.306301 2.390595 1.532886 2.381924 2.449440 2.892924 1.526137 0.000000 6.061518 4.980256 1.545584 2.633806 2.617852 2.989311 2.975191 3.878641 3.827687 0.000000 4.630678 3.839043 1.548794 2.624670 2.621324 3.887097 3.886309 2.965549 2.930560 2.498905 0.000000 4.411125 2.941089 2.681062 1.528001 3.787468 2.614636 3.879776 3.869604 2.598347 3.274976 3.257896 0.000000 5.016250 4.631852 2.274587 3.359121 1.102965 3.445767 2.251608 2.243504 3.377089 2.967500 2.971663 4.783614 0.000000 5.506860 4.295226 2.901551 2.207829 3.214197 1.105357 2.232372 3.972710 3.423597 2.868773 4.357765 2.753026 4.089237 0.000000 4.221952 3.212647 3.415477 2.223750 3.222087 1.103622 2.243265 3.284651 2.622990 4.083849 4.729001 3.013424 4.234479 1.780047 0.000000 4.718391 4.267739 3.415853 3.261039 2.215169 2.236833 1.104413 2.661028 3.247845 4.070166 4.733456 4.663941 2.733225 2.990085 2.418778 0.000000 5.889776 5.121428 2.902422 3.238882 2.219131 2.226831 1.104126 3.480474 3.916001 2.851170 4.362742 4.482216 2.528755 2.388028 2.990082 1.777757 0.000000 2.812340 2.931263 2.908531 3.225253 2.239633 3.973704 3.497213 1.105538 2.174396 4.368053 2.846423 4.454942 2.553821 4.955280 4.349161 3.670243 4.378363 0.000000 2.779726 2.936643 3.425415 3.253978 2.241007 3.298440 2.690196 1.105132 2.191115 4.749845 4.066208 4.646223 2.763706 4.377159 3.352485 2.374403 3.690253 1.771059 0.000000 6.478218 5.265289 2.194092 2.955645 3.569553 3.550100 3.908711 4.631769 4.282143 1.106281 2.729599 3.051538 3.997673 3.249430 4.577622 5.009922 3.829173 5.054882 5.571687 0.000000 6.697163 5.766468 2.186494 3.581649 2.934038 3.912138 3.518956 4.301966 4.563808 1.106646 2.726840 4.310124 2.863313 3.846793 5.011277 4.542990 3.223688 4.615492 5.161766 1.782078 0.000000 6.441933 5.330696 2.226815 2.883780 2.865741 2.638257 2.621087 4.222902 4.169336 1.101940 3.494378 3.559421 3.257820 2.236839 3.708574 3.689675 2.208145 4.915028 4.911203 1.783497 1.782468 0.000000 3.793182 3.218386 2.227754 2.822715 2.910438 4.199257 4.244338 2.644381 2.558714 3.490888 1.103218 3.450097 3.332019 4.863599 4.845345 4.911378 4.928251 2.253961 3.708497 3.733036 3.779210 4.396329 0.000000 5.380254 4.778978 2.195017 3.572557 2.900925 4.628777 4.295646 3.442252 3.806788 2.780174 1.106511 4.316716 2.824468 5.067837 5.535251 5.110707 4.606983 3.139578 4.477035 3.134374 2.545507 3.800962 1.787908 0.000000 5.240844 4.280490 2.193095 2.986564 3.572192 4.351648 4.640002 3.934418 3.563040 2.684610 1.105875 3.085393 3.982051 4.622418 5.193581 5.570010 5.037005 3.855714 5.036836 2.444501 2.993346 3.725104 1.779104 1.783044 0.000000 4.381143 3.005474 2.972523 2.187045 4.218565 3.572279 4.652965 4.130837 2.870908 3.675571 2.984350 1.104427 5.126891 3.799222 3.985735 5.441707 5.290140 4.456472 5.017373 3.303234 4.576334 4.223422 3.021158 4.064904 2.583891 0.000000 5.489922 4.025936 2.957872 2.179145 4.209359 2.875750 4.135890 4.636485 3.540947 2.989065 3.646953 1.105550 5.118583 2.577335 3.428795 5.037534 4.482750 5.261610 5.427762 2.517753 4.047909 3.139430 4.113504 4.593391 3.297448 1.794642 0.000000 4.306317 2.833546 3.618519 2.179963 4.472073 2.881964 4.330771 4.320085 2.885942 4.267529 4.248611 1.104367 5.537528 3.037637 2.868510 4.932576 5.012204 4.977975 4.907460 4.084841 5.331798 4.384366 4.268237 5.327503 4.125071 1.776979 1.790132 0.000000 0.991548 1.948558 5.358391 4.422590 5.192341 5.176497 5.659747 3.756797 3.059852 6.834868 5.359416 4.800792 5.988015 6.137871 4.797451 5.577886 6.756254 3.759093 3.739446 7.148647 7.525578 7.216940 4.480796 6.164597 5.838404 4.684594 5.901477 4.521909 0.000000 1.3836612 0.7890479 0.7548461 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5531 LenP2D= 19538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.62D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.185669105982 -520.256438084028 -0.070768978046 -520.439207757009 -0.182769672981 -520.435143601612 0.004064155396 -520.474167450013 -0.039023848401 -520.475664451863 -0.001497001850 -520.475714504084 -0.000050052221 -520.475734709276 -0.000020205192 -520.476028226149 -0.000293516873 -520.476028725367 -0.000000499218 -520.476028614538 0.000000110830 -520.476028784424 -0.000000169886 -520.476028802863 -0.000000018439 -520.476028802975 -0.000000000112 -520.476028802999 -0.000000000024 -520.476028802999 -0.000000000001 -520.476028803 16 5.185366071706e+02 -2.792830823339e+03 9.634184318706e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181852. IVT= 91912 IEndB= 91912 NGot= 4160749568 MDV= 4089429577 LenX= 4089429577 LenY= 4089405420 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.96920961e-01 1.45777653e-01 3.55343078e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 0.030884449 0.024114944 0.018601171 -0.019059235 -0.032676523 -0.022203948 -0.009844595 0.003073899 0.005964497 0.011541504 -0.012371862 -0.002455058 -0.005386540 0.017017109 0.005567254 -0.001581308 0.005110085 -0.005357103 -0.003668431 0.006078909 0.001317554 -0.019651738 -0.003953368 -0.005992721 -0.007194418 -0.000175688 0.001084660 0.002525830 0.001608584 -0.002015358 0.002640662 -0.001256924 -0.001965244 0.002367595 -0.005053403 -0.001664308 -0.004611363 0.003801826 0.004990940 -0.003958045 -0.005220079 -0.003167972 0.003824024 -0.003981413 -0.003136956 0.003054198 0.005674374 0.000413301 -0.005252464 0.003493993 0.000022981 0.005034585 0.001926439 0.006154270 0.005405940 0.005056674 0.001213066 -0.001205364 -0.006557807 0.001189133 -0.003151185 0.002334913 0.005442602 -0.000297622 0.003682832 -0.006644220 0.007549767 0.000879678 0.000339997 -0.004041378 0.003231443 0.004346713 -0.003288172 -0.005442033 -0.000408624 0.001988674 -0.003843022 0.004655502 -0.006991456 -0.001181538 -0.002311897 0.004067845 -0.001358710 -0.004035629 0.018298241 -0.004013331 0.000055395 0.032676523 0.008564695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -520.487671766104 -520.487693365115 -0.000021599012 -520.487693289214 0.000000075901 -520.487693471845 -0.000000182631 -520.487693492937 -0.000000021092 -520.487693494432 -0.000000001496 -520.487693494605 -0.000000000173 -520.487693494683 -0.000000000078 -520.487693494701 -0.000000000018 -520.487693495 9 5.177857283227e+02 -2.769082950285e+03 9.520222890929e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181852. IVT= 91912 IEndB= 91912 NGot= 4160749568 MDV= 4089429577 LenX= 4089429577 LenY= 4089405420 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= 11935 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 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 -18.782035 -14.031517 -9.928953 -9.914951 -9.911739 -9.900892 -9.896145 -9.892436 -9.890978 -9.881682 -9.879159 -9.877030 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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 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 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 1.13254 0.85925 0.96384 0.93967 0.94450 1.15775 1.26791 0.23559 0.42537 0.51482 1.16024 0.82972 0.92696 0.82016 0.84256 1.00296 0.90795 0.07074 0.24880 0.25609 1.17444 0.81397 0.72089 0.50419 0.85284 0.84369 0.84818 -0.05975 0.00206 -0.04548 1.17440 0.81383 0.72127 0.56575 0.83661 0.87920 0.84918 -0.03444 -0.01995 -0.02434 1.17438 0.81404 0.72170 0.60685 0.85292 0.86987 0.87361 0.07261 0.10350 0.12649 1.17433 0.81414 0.72074 0.64686 0.91868 0.84546 0.87774 0.26510 0.11097 0.15498 1.17432 0.81420 0.72240 0.63162 0.92177 0.87923 0.84652 0.24416 0.15417 0.09170 1.17426 0.81415 0.72421 0.63814 0.87692 0.88198 0.91787 0.09958 0.17266 0.23747 1.17448 0.81380 0.76802 0.38130 0.88716 0.85781 0.78607 -0.05347 0.15656 0.18973 1.17423 0.81424 0.72206 0.72692 0.87099 0.91947 0.92171 0.15541 0.23982 0.24273 1.17424 0.81424 0.72158 0.72325 0.92592 0.90852 0.87664 0.24731 0.21242 0.16612 1.17420 0.81428 0.72196 0.73047 0.92596 0.87307 0.92591 0.22744 0.16499 0.25052 0.51851 0.23871 0.51569 0.24752 0.51516 0.25076 0.51578 0.27205 0.51706 0.25227 0.50920 0.22871 0.50881 0.25554 0.51068 0.27396 0.50998 0.27456 0.51505 0.25052 0.51312 0.24438 0.51039 0.27704 0.51058 0.27514 0.51024 0.26298 0.51120 0.28154 0.50845 0.25993 0.48782 0.15231 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 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 -0.441236 -0.066196 0.344957 0.238491 -0.215978 -0.528978 -0.480090 -0.537233 0.038537 -0.787583 -0.770252 -0.808805 0.242779 0.236799 0.234085 0.212168 0.230670 0.262083 0.235648 0.215357 0.215461 0.234427 0.242501 0.212570 0.214289 0.226779 0.207260 0.231623 0.359870 0.00000 -4.92611252e-01 1.35903706e-01 1.39503259e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2521 0.3454 0.0355 1.2994 -70.3955 -74.1108 -73.6133 -1.1866 -0.2606 -0.4358 2.3110 -1.4043 -0.9068 -1.1866 -0.2606 -0.4358 54.4850 8.3404 -1.8573 3.3592 -9.1347 -2.0183 2.9204 3.5255 0.4236 -3.5371 -1039.6544 -663.1845 -583.5094 -62.9700 -1.6590 17.3459 -3.5800 -5.9381 10.2769 -323.3809 -310.3090 -208.2332 -5.8004 -1.5181 -0.1030 0 -520.4876935 4.484E-9 8.567E-5 1.7181866,-1.044028,-0.6741587,-0.8822071,-0.1937547,-0.3240222 C01 [X(C10H17N1O1)] -0.4926113 0.1359037 0.0139503 @ 0.000035904 0.000028398 -0.000036098 0.000078757 -0.000077192 0.000129016 0.000241550 -0.000006928 0.000089103 -0.000148100 0.000151607 -0.000147658 -0.000152593 -0.000094176 0.000060078 -0.000007550 -0.000129541 0.000007239 0.000116209 0.000122796 -0.000038356 0.000254996 0.000093915 0.000286329 -0.000176184 -0.000255265 -0.000118919 -0.000055209 -0.000053779 0.000049234 -0.000077221 0.000036592 -0.000091718 0.000049906 0.000132476 0.000059772 -0.000013698 0.000036483 -0.000025492 -0.000020006 0.000062917 -0.000059017 0.000019949 0.000043132 -0.000012550 0.000022881 0.000062172 -0.000038170 -0.000018718 0.000043370 0.000023095 -0.000062478 -0.000089471 0.000033828 -0.000048939 -0.000001924 -0.000049713 -0.000020063 -0.000011964 -0.000033000 -0.000014305 0.000040380 0.000006822 -0.000052510 0.000006639 -0.000026741 0.000108331 0.000002143 0.000008992 -0.000012135 0.000025741 0.000015774 0.000004535 -0.000044511 -0.000005443 -0.000039121 -0.000043628 0.000012897 -0.000062466 -0.000042956 -0.000058784 0.000023658 -0.000008024 -0.000027019 0.000024623 -0.000029404 -0.000013502 150.11309999999997 AuxInfo=1/0/N:10,11,12,7,6,8,5,9,3,4,2,1/E:(1,2)/CRV:8.3,11.2/rA:29ON2CCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000076039 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,12,7,6,8,5,9,3,4,2,1/E:(1,2)/CRV:8.3,11.2/rA:29ON2CCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23117.inp" -scrdir="/scratch/" chk=000076039-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 000076039 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 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 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 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 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| 0.000316 0.000096 0.020944 0.004675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.138490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.7872045729 154 356 154 46 46 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 29 29 29 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 0 150.11309999999997 AuxInfo=1/0/N:10,11,12,7,6,8,5,9,3,4,2,1/E:(1,2)/CRV:8.3,11.2/rA:29ON2CCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489441 0.000000 4.555801 3.580875 0.000000 3.762340 2.488436 1.593243 0.000000 4.254127 3.673830 1.576302 2.307968 0.000000 4.486498 3.388118 2.454269 1.576694 2.449150 0.000000 4.794933 4.072918 2.451330 2.484337 1.560426 1.570628 0.000000 2.782724 2.564215 2.446204 2.477918 1.556576 2.945761 2.501349 0.000000 2.284250 1.306301 2.390595 1.532887 2.381924 2.449440 2.892925 1.526137 0.000000 6.061518 4.980256 1.545584 2.633805 2.617852 2.989312 2.975190 3.878641 3.827688 0.000000 4.630679 3.839043 1.548794 2.624671 2.621324 3.887097 3.886308 2.965549 2.930560 2.498905 0.000000 4.411125 2.941089 2.681062 1.528001 3.787469 2.614637 3.879776 3.869604 2.598347 3.274976 3.257897 0.000000 5.016250 4.631852 2.274587 3.359121 1.102965 3.445768 2.251608 2.243504 3.377089 2.967500 2.971663 4.783615 0.000000 5.506860 4.295225 2.901550 2.207828 3.214197 1.105357 2.232372 3.972710 3.423597 2.868773 4.357765 2.753026 4.089238 0.000000 4.221953 3.212648 3.415477 2.223750 3.222087 1.103621 2.243265 3.284651 2.622991 4.083849 4.729001 3.013424 4.234479 1.780047 0.000000 4.718391 4.267739 3.415853 3.261039 2.215168 2.236833 1.104414 2.661027 3.247845 4.070167 4.733456 4.663941 2.733226 2.990086 2.418778 0.000000 5.889776 5.121428 2.902421 3.238881 2.219131 2.226832 1.104126 3.480474 3.916001 2.851170 4.362742 4.482216 2.528756 2.388028 2.990082 1.777758 0.000000 2.812340 2.931263 2.908532 3.225253 2.239634 3.973705 3.497213 1.105538 2.174396 4.368053 2.846423 4.454942 2.553821 4.955280 4.349161 3.670243 4.378363 0.000000 2.779726 2.936643 3.425415 3.253978 2.241007 3.298439 2.690196 1.105132 2.191115 4.749845 4.066208 4.646223 2.763706 4.377159 3.352485 2.374402 3.690253 1.771059 0.000000 6.478219 5.265289 2.194092 2.955646 3.569553 3.550101 3.908711 4.631769 4.282144 1.106280 2.729599 3.051539 3.997673 3.249430 4.577622 5.009922 3.829173 5.054882 5.571687 0.000000 6.697164 5.766468 2.186494 3.581649 2.934038 3.912138 3.518955 4.301966 4.563809 1.106646 2.726840 4.310124 2.863314 3.846793 5.011276 4.542991 3.223687 4.615492 5.161766 1.782078 0.000000 6.441933 5.330697 2.226814 2.883780 2.865741 2.638258 2.621087 4.222902 4.169337 1.101940 3.494377 3.559422 3.257821 2.236839 3.708574 3.689677 2.208145 4.915028 4.911203 1.783496 1.782468 0.000000 3.793182 3.218386 2.227754 2.822715 2.910439 4.199258 4.244337 2.644381 2.558714 3.490888 1.103218 3.450098 3.332019 4.863599 4.845345 4.911378 4.928250 2.253960 3.708497 3.733036 3.779210 4.396329 0.000000 5.380255 4.778978 2.195017 3.572558 2.900926 4.628778 4.295646 3.442252 3.806789 2.780174 1.106511 4.316716 2.824468 5.067837 5.535251 5.110708 4.606983 3.139577 4.477035 3.134374 2.545507 3.800962 1.787907 0.000000 5.240844 4.280489 2.193095 2.986564 3.572192 4.351648 4.640001 3.934418 3.563040 2.684610 1.105875 3.085393 3.982051 4.622418 5.193581 5.570010 5.037004 3.855713 5.036835 2.444502 2.993346 3.725103 1.779104 1.783044 0.000000 4.381144 3.005474 2.972523 2.187046 4.218565 3.572280 4.652966 4.130837 2.870908 3.675571 2.984351 1.104427 5.126892 3.799222 3.985736 5.441708 5.290140 4.456472 5.017373 3.303235 4.576335 4.223423 3.021159 4.064904 2.583891 0.000000 5.489923 4.025936 2.957871 2.179145 4.209359 2.875750 4.135890 4.636484 3.540947 2.989065 3.646953 1.105550 5.118584 2.577335 3.428796 5.037534 4.482750 5.261610 5.427761 2.517754 4.047909 3.139430 4.113504 4.593391 3.297448 1.794642 0.000000 4.306317 2.833546 3.618518 2.179963 4.472073 2.881963 4.330771 4.320085 2.885942 4.267528 4.248611 1.104366 5.537528 3.037636 2.868511 4.932576 5.012203 4.977975 4.907459 4.084841 5.331798 4.384366 4.268236 5.327503 4.125070 1.776978 1.790131 0.000000 0.991548 1.948559 5.358392 4.422591 5.192341 5.176497 5.659747 3.756797 3.059852 6.834868 5.359417 4.800793 5.988015 6.137871 4.797452 5.577885 6.756254 3.759093 3.739446 7.148648 7.525578 7.216941 4.480797 6.164598 5.838404 4.684594 5.901477 4.521909 0.000000 C10H17NO 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 0 150.11309999999997 AuxInfo=1/0/N:10,11,12,7,6,8,5,9,3,4,2,1/E:(1,2)/CRV:8.3,11.2/rA:29ON2CCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3836611 0.7890478 0.7548460 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= 5671 NPrTT= 28269 LenC2= 5531 LenP2D= 19538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.62D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.213395864433 -520.275067252143 -0.061671387710 -520.445665480828 -0.170598228685 -520.451410190840 -0.005744710012 -520.486483718944 -0.035073528104 -520.487505522570 -0.001021803626 -520.487621604088 -0.000116081519 -520.487649596254 -0.000027992166 -520.487715416797 -0.000065820543 -520.487715677150 -0.000000260352 -520.487715666620 0.000000010530 -520.487715769026 -0.000000102406 -520.487715796257 -0.000000027231 -520.487715796439 -0.000000000182 -520.487715796501 -0.000000000062 -520.487715796494 0.000000000007 -520.487715796 16 5.177856213570e+02 -2.769082752666e+03 9.520222109393e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098395. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.52D-15 1.11D-09 XBig12= 1.74D+02 8.15D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.52D-15 1.11D-09 XBig12= 4.73D+01 2.49D+00. 87 vectors produced by pass 2 Test12= 5.52D-15 1.11D-09 XBig12= 1.30D-01 9.93D-02. 87 vectors produced by pass 3 Test12= 5.52D-15 1.11D-09 XBig12= 7.24D-05 6.90D-04. 38 vectors produced by pass 4 Test12= 5.52D-15 1.11D-09 XBig12= 3.63D-09 6.60D-06. 3 vectors produced by pass 5 Test12= 5.52D-15 1.11D-09 XBig12= 2.34D-13 5.04D-08. 1 vectors produced by pass 6 Test12= 5.52D-15 1.11D-09 XBig12= 2.60D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 390 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.220 -2.496 105.914 -1.055 -2.313 100.767 230.714 -8.949 175.052 -2.952 -8.625 165.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1413.600S Fri Jun 9 11:12:39 2017 -18.78203 -14.03152 -9.92895 -9.91496 -9.91174 -9.90089 -9.89615 -9.89244 -9.89098 -9.88168 -9.87915 -9.87703 -0.95581 -0.81541 -0.76312 -0.68655 -0.68193 -0.65061 -0.60710 -0.59077 -0.56737 -0.51757 -0.48324 -0.44529 -0.43464 -0.42217 -0.41127 -0.40030 -0.38336 -0.36255 -0.35922 -0.35010 -0.34115 -0.33705 -0.33130 -0.32805 -0.31633 -0.30524 -0.29569 -0.28884 -0.27817 -0.27462 -0.26819 -0.25070 -0.21611 -0.20013 -0.02603 0.02153 0.07038 0.07886 0.09048 0.09730 0.10450 0.11256 0.11973 0.13059 0.13285 0.13673 0.14452 0.14904 0.15443 0.16022 0.16907 0.17082 0.17943 0.18967 0.20030 0.20586 0.21115 0.21327 0.21884 0.23329 0.24979 0.25567 0.25970 0.26484 0.28152 0.28859 0.30718 0.31302 0.32494 0.32922 0.35261 0.35836 0.37240 0.38039 0.39855 0.40920 0.41438 0.42324 0.43802 0.44323 0.46300 0.46754 0.48230 0.49294 0.50164 0.52167 0.53761 0.54855 0.56207 0.58364 0.60299 0.60885 0.62149 0.62471 0.65671 0.69439 0.71017 0.72731 0.76793 0.81523 0.86216 0.87770 0.89441 0.92612 0.94595 0.96592 0.99025 1.01872 1.05664 1.06925 1.08168 1.10003 1.10582 1.13900 1.14521 1.16542 1.17466 1.17737 1.19684 1.22837 1.23782 1.24474 1.25994 1.29287 1.32469 1.36791 1.40180 1.49016 1.51820 1.60452 22.44409 22.59028 22.61472 22.62846 22.63901 22.66364 22.68606 22.68896 22.69563 22.72702 31.52591 41.45524 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 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 -0.441232 -0.066232 0.344696 0.238534 -0.215883 -0.529175 -0.479987 -0.537316 0.038649 -0.787504 -0.770108 -0.808817 0.242774 0.236854 0.234119 0.212162 0.230649 0.262099 0.235673 0.215354 0.215469 0.234426 0.242472 0.212536 0.214264 0.226772 0.207260 0.231623 0.359870 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 -0.081362 -0.066232 0.344696 0.238534 0.026890 -0.058202 -0.037177 -0.039543 0.038649 -0.122256 -0.100836 -0.143162 0.00000 4.94484668e-01 -1.26884120e-01 2.77584336e-02 1.34219599e+02 -2.49646587e+00 1.05914219e+02 -1.05468042e+00 -2.31349736e+00 1.00767080e+02 -15.7526 -10.8582 -0.0006 -0.0002 0.0008 7.5220 74.5217 140.9332 170.0710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.4007 140.8707 170.0701 186.8722 207.9729 215.0781 236.9197 245.0376 258.2831 300.6406 312.1972 372.6617 383.0272 404.2337 424.0182 462.8582 521.0661 546.2079 568.4378 600.5082 654.8046 712.2745 757.1740 811.3539 837.9620 855.2108 870.7485 908.5586 928.8840 937.3342 944.8018 955.4318 989.5659 1013.1231 1030.3113 1065.6502 1089.9429 1101.6214 1126.1371 1155.8196 1167.7233 1189.1473 1198.3667 1217.7925 1227.2600 1236.8545 1266.9493 1276.5950 1290.2269 1302.9556 1332.0198 1379.6621 1388.7895 1400.2860 1449.2237 1457.7263 1465.9377 1466.4733 1473.8030 1481.5856 1486.3010 1490.0458 1499.4097 1639.7386 2976.3595 2980.2057 2984.9705 2999.3937 3006.4825 3012.8956 3052.9988 3054.8571 3057.3647 3059.4258 3064.5694 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