Gaussian 09 GINC-KIMIK2124 CBGUSER 000078607 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:10,8,9,4,5,11,12,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s6;s7;s8s9;s2s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16166.inp" -scrdir="/scratch/" chk=000078607.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 000078607 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 14 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 14.0030740 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 2 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 3 6 7 11 12 32 4 5 13 11 14 15 12 16 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 28 29 30 31 1.4627 1.4696 1.4697 1.465 1.4651 1.0196 1.5321 1.533 1.1002 1.5293 1.0981 1.0942 1.5293 1.0949 1.0982 1.5293 1.0979 1.0931 1.5295 1.0936 1.0978 1.5245 1.0961 1.0976 1.5244 1.0977 1.096 1.0955 1.0969 1.0971 1.0955 1.0957 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 3 3 6 11 11 12 1 1 1 4 4 5 3 3 3 11 11 14 3 3 3 12 12 16 1 1 1 8 8 18 1 1 1 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 2 2 2 4 4 28 2 2 2 5 5 30 1 1 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 6 7 7 12 32 32 4 5 13 5 13 13 11 14 15 14 15 15 12 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 110.4711 110.4768 111.1878 110.9973 109.2578 109.2528 110.2592 110.9936 109.6364 110.1338 108.0587 107.6754 110.86 110.5244 112.3309 109.4348 105.9698 107.5534 110.8462 112.137 110.6182 105.8225 109.4613 107.7883 111.1519 111.122 112.072 109.6982 104.8013 107.7546 111.152 111.98 111.2274 104.3956 109.8262 108.002 111.3366 109.7986 109.6195 109.6348 109.4097 106.9388 111.3179 109.6349 109.8039 109.3915 109.646 106.9449 110.4573 110.0991 109.4883 110.1102 109.4961 107.1254 111.8478 109.9954 108.647 110.2463 109.0585 106.9016 111.8426 108.6567 109.9841 109.0604 110.257 106.8958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 12 12 12 32 32 32 11 11 11 32 32 32 1 1 1 5 5 5 13 13 13 1 1 1 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 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 4 5 13 4 5 13 8 18 19 8 18 19 9 20 21 9 20 21 4 28 29 4 28 29 5 30 31 5 30 31 11 14 15 11 14 15 11 14 15 12 16 17 12 16 17 12 16 17 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 60.0025 -177.6781 -58.8484 -176.5472 -54.2279 64.6018 -178.012 59.5144 -61.1095 58.9505 -63.5231 175.853 177.9994 61.6632 -59.288 -58.9664 -175.3026 63.7462 58.5152 -64.3486 178.952 179.0602 56.1964 -60.503 -58.5192 -178.9616 64.3467 -179.0672 60.4904 -56.2013 175.572 54.0473 -66.08 52.7477 -68.7769 171.0957 -64.6185 173.8568 53.7294 -175.1397 66.8335 -53.5271 -52.7475 -170.7743 68.8651 64.8563 -53.1705 -173.5311 -56.0361 66.685 -176.2327 66.1264 -171.1524 -54.0701 -178.1754 -55.4543 61.628 56.0275 176.2342 -66.6832 177.8313 -61.9621 55.1205 -66.2617 53.945 171.0276 -55.7954 -177.3988 65.4033 67.4977 -54.1056 -171.3035 -177.0594 61.3373 -55.8606 55.8195 -65.3543 177.4282 176.7262 55.5524 -61.6651 -67.6975 171.1287 53.9112 52.3182 174.1396 -68.3368 174.0168 -64.1618 53.3618 -69.003 52.8184 170.342 -52.323 -174.1379 68.3274 68.993 -52.8218 -170.3566 -174.0235 64.1617 -53.3731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6036 LenP2D= 20670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.02D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00526 0.00605 0.00627 0.00633 0.00731 0.00923 0.01032 0.01258 0.01936 0.02278 0.02320 0.03264 0.03387 0.03930 0.04110 0.04339 0.04418 0.04581 0.04852 0.04962 0.04998 0.05013 0.05075 0.05462 0.05693 0.05711 0.05918 0.05987 0.06157 0.06277 0.06765 0.07294 0.07788 0.08075 0.08090 0.08141 0.08208 0.08646 0.08715 0.08875 0.08969 0.09068 0.09351 0.09464 0.09842 0.11955 0.11977 0.12626 0.12702 0.14286 0.15474 0.15990 0.17364 0.17397 0.21349 0.23101 0.26333 0.28082 0.28153 0.28223 0.28772 0.28970 0.29507 0.29719 0.31592 0.32295 0.33676 0.33855 0.33891 0.33927 0.33945 0.33952 0.33999 0.34010 0.34121 0.34126 0.34139 0.34174 0.34210 0.34263 0.34320 0.34385 0.34536 0.34578 0.34746 0.35258 0.35299 0.40781 0.42450 0.44217 RFO step: Lambda=-2.08473973D-07. 1 2 3 0.00187374 0.00000195 0.00000000 0.00000191 0.00000126 0.00000126 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 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 A65 A66 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 D97 D98 D99 D100 D101 D102 2.84122 2.81656 2.81589 2.79093 2.79068 1.94297 2.93494 2.93350 2.12956 2.91636 2.09025 2.08810 2.91714 2.08822 2.09081 2.91566 2.12517 2.08248 2.91644 2.08227 2.12524 2.91537 2.09264 2.09275 2.91548 2.09287 2.09266 2.09106 2.09769 2.12055 2.08935 2.08939 2.12057 1.95765 1.96816 1.91577 1.95084 1.96544 1.96513 1.94273 1.95119 1.91578 1.89189 1.88162 1.87815 1.95075 1.89069 1.94212 1.90995 1.88102 1.88828 1.94936 1.94089 1.89443 1.87911 1.90947 1.88959 1.95651 1.93114 1.90396 1.90170 1.89557 1.87276 1.95478 1.90373 1.93376 1.89309 1.90203 1.87429 1.93812 1.90294 1.89658 1.93604 1.91044 1.87834 1.94084 1.89560 1.90236 1.90941 1.93607 1.87805 1.90289 1.93457 1.91151 1.93400 1.91193 1.86863 1.92033 1.96100 1.90177 1.89392 1.91058 1.87533 1.92263 1.90166 1.96076 1.90981 1.89272 1.87526 1.04141 -3.12315 -1.04036 -3.06814 -0.94952 1.13327 -3.06814 1.08833 -0.96802 1.01268 -1.11404 3.11280 3.07681 0.98105 -1.07857 -1.00999 -3.10575 1.11781 1.05287 -1.05934 -3.13552 -2.99772 1.17326 -0.90293 -1.05306 3.13496 1.05907 2.99737 0.90220 -1.17368 3.08584 0.98023 -1.09339 0.93298 -1.17263 3.03694 -1.09533 3.08225 1.00863 -3.07877 1.10469 -0.97216 -0.93102 -3.03074 1.17559 1.09954 -1.00018 -3.07703 -0.99893 1.15304 -3.08838 1.09541 -3.03580 -0.99404 -3.13818 -0.98620 1.05557 0.99740 3.08764 -1.15496 3.13293 -1.06002 0.98057 -1.10042 0.98982 3.03041 -1.00040 -3.13872 1.10183 1.14306 -0.99526 -3.03789 -3.10539 1.03947 -1.00316 0.99785 -1.10416 3.13762 3.09981 0.99780 -1.04361 -1.14801 3.03316 0.99175 0.94415 3.07758 -1.14764 3.06319 -1.08657 0.97140 -1.14986 0.98357 3.04154 -0.94413 -3.07791 1.14739 1.14970 -0.98407 -3.04195 -3.06433 1.08508 -0.97280 0.00003 0.00001 -0.00001 -0.00011 -0.00011 -0.00001 0.00001 -0.00003 0.00004 0.00002 0.00001 0.00002 0.00003 0.00004 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00005 0.00004 0.00004 0.00005 0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 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 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00015 -0.00006 -0.00007 -0.00065 -0.00066 -0.00034 -0.00003 -0.00005 -0.00010 0.00012 -0.00006 -0.00003 0.00012 -0.00001 -0.00006 0.00006 -0.00021 0.00000 0.00007 0.00002 -0.00021 0.00005 -0.00003 0.00001 0.00005 0.00001 -0.00003 -0.00003 0.00005 0.00009 -0.00002 -0.00002 0.00009 0.00010 0.00010 -0.00015 0.00039 0.00076 0.00076 0.00000 -0.00003 0.00019 0.00022 -0.00015 -0.00024 0.00001 0.00027 -0.00013 0.00002 -0.00020 0.00003 -0.00003 -0.00019 0.00031 -0.00018 0.00004 0.00005 -0.00001 0.00001 0.00016 0.00008 -0.00033 0.00008 -0.00002 0.00010 0.00004 -0.00035 0.00012 0.00012 0.00006 0.00015 -0.00007 -0.00020 0.00017 -0.00012 0.00010 -0.00007 0.00013 0.00016 -0.00020 -0.00012 0.00016 -0.00001 -0.00004 -0.00001 -0.00002 -0.00009 0.00018 0.00014 0.00021 -0.00009 -0.00011 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0.00007 0.00003 0.00012 0.00011 0.00011 0.00006 0.00004 0.00017 0.00004 0.00007 0.00002 0.00016 -0.00011 0.00010 -0.00002 -0.00011 -0.00002 0.00011 0.00009 -0.00004 0.00014 0.00014 0.00014 0.00014 -0.00014 0.00031 0.00009 0.00076 0.00041 0.00038 -0.00019 0.00014 -0.00015 0.00009 0.00013 0.00000 0.00005 -0.00027 0.00004 0.00003 0.00010 0.00005 0.00001 -0.00001 -0.00011 0.00007 -0.00004 0.00009 -0.00001 -0.00005 -0.00017 -0.00002 0.00033 -0.00008 -0.00009 -0.00015 0.00006 0.00025 -0.00004 -0.00002 0.00001 -0.00018 0.00006 0.00005 -0.00010 0.00016 0.00012 0.00002 -0.00021 -0.00014 0.00005 0.00015 0.00007 -0.00009 0.00002 -0.00013 0.00004 0.00010 -0.00001 0.00010 0.00025 -0.00029 -0.00006 0.00000 0.00006 0.00025 0.00012 -0.00008 -0.00035 -0.00002 0.00170 0.00178 0.00176 0.00196 0.00203 0.00202 0.00037 0.00044 0.00067 0.00000 0.00006 0.00029 -0.00001 -0.00017 -0.00009 0.00010 -0.00005 0.00002 -0.00077 -0.00046 -0.00069 0.00073 0.00104 0.00081 0.00078 0.00068 0.00047 -0.00074 -0.00084 -0.00105 0.00026 0.00037 0.00046 0.00016 0.00026 0.00035 0.00005 0.00015 0.00024 0.00000 -0.00008 -0.00011 -0.00008 -0.00017 -0.00020 0.00011 0.00002 -0.00001 0.00051 0.00044 0.00024 0.00023 0.00016 -0.00004 0.00036 0.00029 0.00009 -0.00058 -0.00028 -0.00055 -0.00054 -0.00025 -0.00051 -0.00042 -0.00012 -0.00039 0.00008 0.00012 0.00000 0.00000 0.00004 -0.00008 0.00008 0.00012 0.00000 -0.00016 -0.00007 -0.00015 -0.00023 -0.00015 -0.00023 -0.00014 -0.00006 -0.00014 -0.00011 -0.00029 -0.00021 -0.00029 -0.00047 -0.00039 -0.00013 -0.00031 -0.00023 0.00009 0.00025 0.00018 0.00010 0.00026 0.00019 0.00023 0.00039 0.00032 -0.00005 -0.00006 -0.00007 -0.00088 -0.00089 -0.00028 -0.00001 -0.00008 0.00007 0.00019 -0.00003 0.00009 0.00023 0.00010 0.00000 0.00010 -0.00004 0.00004 0.00014 0.00004 -0.00005 -0.00006 0.00007 -0.00001 -0.00006 -0.00001 0.00008 0.00006 0.00001 0.00023 0.00012 0.00012 0.00022 -0.00004 0.00041 -0.00006 0.00115 0.00116 0.00113 -0.00019 0.00011 0.00004 0.00030 -0.00002 -0.00024 0.00006 -0.00001 -0.00009 0.00006 -0.00010 0.00007 -0.00002 -0.00020 0.00020 -0.00011 0.00000 0.00014 -0.00002 -0.00004 -0.00001 0.00007 0.00000 0.00000 -0.00011 -0.00005 0.00010 -0.00010 0.00007 0.00010 0.00007 -0.00002 -0.00001 -0.00015 0.00007 0.00004 0.00022 -0.00005 -0.00008 0.00002 -0.00015 0.00003 0.00022 -0.00010 -0.00002 -0.00014 0.00002 0.00001 0.00017 0.00024 0.00046 -0.00038 -0.00017 -0.00034 0.00026 0.00045 0.00025 -0.00021 -0.00043 -0.00035 0.00248 0.00281 0.00260 0.00269 0.00302 0.00281 0.00089 0.00084 0.00087 0.00042 0.00038 0.00040 -0.00048 -0.00025 -0.00039 -0.00027 -0.00004 -0.00019 -0.00111 -0.00091 -0.00094 0.00237 0.00258 0.00255 0.00108 0.00091 0.00089 -0.00242 -0.00260 -0.00261 -0.00006 -0.00017 -0.00021 -0.00028 -0.00039 -0.00043 -0.00015 -0.00025 -0.00029 0.00031 0.00061 0.00043 0.00035 0.00065 0.00047 0.00036 0.00065 0.00047 0.00105 0.00120 0.00049 0.00112 0.00127 0.00056 0.00118 0.00134 0.00062 -0.00107 -0.00049 -0.00127 -0.00141 -0.00083 -0.00161 -0.00131 -0.00073 -0.00151 0.00011 0.00027 0.00024 0.00010 0.00025 0.00022 0.00014 0.00029 0.00026 -0.00026 -0.00039 -0.00036 -0.00046 -0.00059 -0.00055 -0.00036 -0.00049 -0.00046 -0.00064 -0.00074 -0.00079 -0.00072 -0.00082 -0.00087 -0.00072 -0.00081 -0.00087 0.00065 0.00071 0.00078 0.00074 0.00080 0.00086 0.00070 0.00076 0.00082 2.84116 2.81650 2.81581 2.79005 2.78979 1.94270 2.93493 2.93342 2.12963 2.91655 2.09022 2.08819 2.91737 2.08833 2.09081 2.91575 2.12513 2.08252 2.91659 2.08231 2.12519 2.91531 2.09271 2.09274 2.91542 2.09286 2.09274 2.09112 2.09770 2.12077 2.08947 2.08951 2.12079 1.95760 1.96857 1.91571 1.95199 1.96660 1.96626 1.94254 1.95130 1.91582 1.89219 1.88160 1.87790 1.95081 1.89068 1.94203 1.91001 1.88092 1.88835 1.94934 1.94068 1.89463 1.87900 1.90946 1.88974 1.95649 1.93110 1.90395 1.90177 1.89557 1.87277 1.95466 1.90368 1.93386 1.89299 1.90210 1.87439 1.93819 1.90292 1.89657 1.93589 1.91051 1.87838 1.94106 1.89555 1.90229 1.90944 1.93592 1.87808 1.90311 1.93448 1.91149 1.93385 1.91195 1.86864 1.92050 1.96124 1.90223 1.89354 1.91041 1.87499 1.92289 1.90211 1.96102 1.90960 1.89228 1.87491 1.04389 -3.12034 -1.03776 -3.06545 -0.94650 1.13608 -3.06725 1.08917 -0.96715 1.01310 -1.11366 3.11320 3.07634 0.98080 -1.07896 -1.01026 -3.10579 1.11763 1.05176 -1.06025 -3.13646 -2.99535 1.17583 -0.90038 -1.05197 3.13587 1.05996 2.99496 0.89961 -1.17630 3.08577 0.98006 -1.09359 0.93269 -1.17302 3.03651 -1.09548 3.08200 1.00834 -3.07846 1.10530 -0.97173 -0.93067 -3.03010 1.17606 1.09990 -0.99953 -3.07656 -0.99789 1.15424 -3.08789 1.09652 -3.03453 -0.99348 -3.13700 -0.98487 1.05619 0.99632 3.08714 -1.15623 3.13152 -1.06085 0.97896 -1.10173 0.98909 3.02890 -1.00029 -3.13846 1.10207 1.14316 -0.99501 -3.03767 -3.10525 1.03976 -1.00290 0.99759 -1.10455 3.13726 3.09935 0.99721 -1.04417 -1.14837 3.03267 0.99129 0.94351 3.07684 -1.14843 3.06246 -1.08739 0.97053 -1.15058 0.98276 3.04067 -0.94348 -3.07720 1.14817 1.15044 -0.98327 -3.04109 -3.06363 1.08584 -0.97198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000018 0.007882 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.413651e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 3 6 7 11 12 32 4 5 13 11 14 15 12 16 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 28 29 30 31 1.5035 1.4905 1.4901 1.4769 1.4768 1.0282 1.5531 1.5523 1.1269 1.5433 1.1061 1.105 1.5437 1.105 1.1064 1.5429 1.1246 1.102 1.5433 1.1019 1.1246 1.5427 1.1074 1.1074 1.5428 1.1075 1.1074 1.1065 1.11 1.1221 1.1056 1.1057 1.1222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 3 3 6 11 11 12 1 1 1 4 4 5 3 3 3 11 11 14 3 3 3 12 12 16 1 1 1 8 8 18 1 1 1 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 2 2 2 4 4 28 2 2 2 5 5 30 1 1 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 6 7 7 12 32 32 4 5 13 5 13 13 11 14 15 14 15 15 12 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 112.1649 112.7671 109.7653 111.7748 112.6115 112.5936 111.3101 111.7952 109.7662 108.3973 107.8091 107.6098 111.7698 108.3283 111.2753 109.432 107.7745 108.1904 111.69 111.2046 108.5428 107.6652 109.4045 108.2658 112.0997 110.646 109.0886 108.9594 108.6081 107.3015 112.0004 109.0755 110.7963 108.466 108.9784 107.3889 111.0458 109.0303 108.6662 110.9268 109.4602 107.621 111.2021 108.6098 108.9974 109.4014 110.9287 107.6041 109.0276 110.843 109.5214 110.8098 109.5453 107.0647 110.0269 112.3571 108.9634 108.5134 109.4683 107.4483 110.1584 108.9572 112.3433 109.424 108.4448 107.4446 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 12 12 12 32 32 32 11 11 11 32 32 32 1 1 1 5 5 5 13 13 13 1 1 1 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 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 4 5 13 4 5 13 8 18 19 8 18 19 9 20 21 9 20 21 4 28 29 4 28 29 5 30 31 5 30 31 11 14 15 11 14 15 11 14 15 12 16 17 12 16 17 12 16 17 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 59.6686 -178.9433 -59.608 -175.7917 -54.4036 64.9317 -175.7915 62.3567 -55.4633 58.0223 -63.8295 178.3505 176.2883 56.21 -61.7977 -57.8681 -177.9464 64.0459 60.3253 -60.6955 -179.6522 -171.7567 67.2226 -51.7341 -60.3356 179.62 60.6805 171.7368 51.6924 -67.2471 176.8055 56.1632 -62.6465 53.4557 -67.1866 174.0038 -62.758 176.5998 57.7901 -176.4007 63.2941 -55.7006 -53.3437 -173.6489 67.3564 62.9989 -57.3063 -176.3011 -57.2347 66.0644 -176.9509 62.7621 -173.9388 -56.954 -179.8043 -56.5053 60.4795 57.1466 176.9085 -66.1745 179.5037 -60.7344 56.1826 -63.0495 56.7124 173.6294 -57.3186 -179.8355 63.1303 65.4927 -57.0241 -174.0583 -177.9256 59.5575 -57.4767 57.1727 -63.2637 179.7721 177.6061 57.1697 -59.7945 -65.7763 173.7873 56.8231 54.0959 176.3322 -65.7547 175.5078 -62.2559 55.6572 -65.882 56.3544 174.2674 -54.0949 -176.3513 65.7409 65.8731 -56.3833 -174.2911 -175.5732 62.1704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 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2.177307 3.354299 4.603400 5.265140 6.130509 6.656665 6.948453 1.122144 2.752212 2.626802 3.093490 2.450996 4.155039 4.041719 4.542604 4.246131 5.421496 5.242094 6.596311 6.449176 6.971583 7.428396 8.005409 6.996257 0.000000 4.693110 2.113040 3.515511 2.177499 3.919686 5.052865 5.971495 6.433228 7.199145 7.481046 1.105638 3.394918 3.820414 2.487189 2.484207 4.956806 4.149194 5.335299 4.410894 6.085719 6.251440 6.893846 6.464601 7.257390 8.101046 8.440012 7.760563 1.796015 0.000000 4.698592 2.112858 3.513877 3.916779 2.177302 5.969827 5.024664 7.211333 6.426414 7.471003 3.394909 1.105655 3.816787 4.141631 4.955877 2.483986 2.485064 6.212387 6.103122 4.390121 5.261772 8.107436 7.300713 6.492647 6.869418 8.439987 7.721953 3.755694 4.213132 0.000000 4.236406 2.167954 2.843634 3.351829 2.176773 5.232762 4.619156 6.639627 6.152469 6.941413 2.751855 1.122157 2.623183 4.035885 4.156382 2.446473 3.092964 5.180642 5.378679 4.301429 4.526875 7.393474 6.974232 6.492502 6.623835 8.004976 6.969638 2.582133 3.755498 1.795996 0.000000 5.338960 1.028177 3.939828 3.389795 3.391429 6.222778 6.210374 7.624563 7.614614 8.313622 2.099059 2.098732 4.198705 3.653302 4.219774 4.219375 3.657002 6.460052 5.939367 5.920257 6.446598 8.319195 7.674772 7.664769 8.303969 9.315347 8.569819 2.549670 2.396779 2.396069 2.549272 0.000000 2.2398101 0.4795193 0.4127792 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6012 LenP2D= 20528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.22D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -501.551432549840 -501.626622856911 -0.075190307071 -501.831497534431 -0.204874677520 -501.832339077438 -0.000841543007 -501.835882609617 -0.003543532179 -501.835914288870 -0.000031679253 -501.835920495195 -0.000006206325 -501.835362448013 0.000558047182 -501.835363159261 -0.000000711249 -501.835363137534 0.000000021727 -501.835363212264 -0.000000074730 -501.835363214133 -0.000000001869 -501.835363214381 -0.000000000249 -501.835363214380 0.000000000001 -501.835363214369 0.000000000010 -501.835363214 15 4.999448720676e+02 -2.715271924891e+03 9.389162685735e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27001395e-02 2.18030718e-03 7.66012557e-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 7 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 -0.001726895 0.001390446 -0.005560167 -0.000366302 0.000319564 -0.010046056 0.005897139 -0.000266658 -0.013352056 0.012081893 -0.001308214 0.002189897 0.010911553 0.001106383 0.002582360 -0.014354499 -0.004708952 -0.013648569 -0.015067555 0.004592655 -0.014929151 -0.004589747 0.000508200 0.001462238 -0.004695032 -0.000860593 0.001924893 -0.005080408 -0.000095003 -0.001078211 0.003494742 -0.004402021 -0.007113170 0.003548648 0.004162042 -0.007133228 0.002042334 -0.000451351 0.016572522 -0.001519959 0.002679169 -0.004828404 -0.005040964 -0.004535217 0.002614522 -0.004782303 0.004063198 0.002464432 -0.001368466 -0.002045548 -0.005082552 -0.000082905 -0.000601478 0.015769206 0.009427575 -0.001539001 -0.001062505 0.009400736 0.000943899 -0.000645047 -0.000152215 0.001631434 0.015662398 -0.002095127 -0.007031550 0.002888800 0.002235644 -0.000160999 -0.006139236 0.002332614 -0.000195269 -0.006084264 -0.002015452 0.007259274 0.002543034 -0.007554760 -0.000024881 -0.001875667 -0.001372789 0.000213671 0.008338088 -0.003495963 -0.003637801 0.015887447 0.003381009 -0.005717360 -0.002785606 0.003230857 0.005828140 -0.002490970 -0.003616385 0.002799370 0.016055530 0.010992983 0.000084451 -0.003100509 0.016572522 0.006461612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.846180664940 -501.846193778307 -0.000013113367 -501.846193221123 0.000000557184 -501.846194206091 -0.000000984968 -501.846194211968 -0.000000005877 -501.846194213195 -0.000000001227 -501.846194213206 -0.000000000011 -501.846194213220 -0.000000000014 -501.846194213 8 4.991486093362e+02 -2.691822121586e+03 9.277248965295e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -13.975997 -13.970741 -9.916939 -9.912016 -9.911684 -9.904397 -9.904370 -9.883166 -9.882332 -9.882321 -9.881037 -9.880201 -0.830106 -0.815150 -0.718197 -0.677887 -0.675135 -0.664594 -0.580660 -0.562763 -0.535488 -0.533683 -0.485053 -0.480648 -0.455437 -0.427472 -0.398758 -0.393360 -0.391756 -0.380836 -0.372394 -0.362186 -0.355180 -0.349723 -0.338342 -0.335796 -0.310356 -0.296471 -0.294314 -0.290295 -0.278543 -0.275110 -0.267283 -0.258860 -0.249971 -0.161583 -0.153164 0.067016 0.094293 0.097350 0.103349 0.106750 0.110984 0.114074 0.120765 0.123520 0.134680 0.143732 0.153016 0.153626 0.155727 0.161054 0.166232 0.177548 0.182517 0.189725 0.194546 0.200548 0.206620 0.208468 0.209650 0.215707 0.218961 0.225691 0.227469 0.231217 0.239940 0.243746 0.252805 0.282978 0.300996 0.302648 0.309642 0.313778 0.317052 0.327391 0.344488 0.352132 0.369046 0.375117 0.381179 0.385560 0.396661 0.401442 0.426460 0.436066 0.443120 0.444428 0.461444 0.476059 0.486031 0.496975 0.503435 0.506077 0.548281 0.554975 0.560542 0.589263 0.613248 0.628724 0.701203 0.772703 0.837528 0.839397 0.848892 0.864351 0.888039 0.897557 0.914567 0.944788 0.956749 0.967745 0.971789 1.004355 1.021126 1.023930 1.056849 1.090055 1.100829 1.104210 1.113911 1.134961 1.137225 1.143895 1.147671 1.162041 1.179121 1.204434 1.214225 1.253875 1.289258 1.334697 1.376605 1.409125 1.462652 1.490909 1.523180 1.631441 22.473072 22.532868 22.593860 22.604339 22.609924 22.638658 22.677492 22.683506 22.684770 22.706190 31.503792 31.586566 22.049192 22.049334 15.959966 15.958913 15.958993 15.957798 15.958208 15.958527 15.957351 15.957760 15.956510 15.956534 1.642502 1.733598 1.395335 1.547321 1.404244 1.453876 1.512758 1.364316 1.512361 1.494584 1.250202 1.139165 1.052918 1.134004 1.009650 1.147298 1.104821 1.058624 1.142654 1.196700 1.221541 1.137121 1.210738 1.284847 1.311296 1.121330 1.343448 1.150746 1.151909 1.303587 1.185860 1.453126 1.439639 1.624938 1.658163 1.140564 1.310939 1.150134 1.121299 1.053007 1.093203 1.284280 0.995155 1.208821 1.160536 1.160909 1.133157 1.109935 1.358212 1.590208 1.122032 1.352918 1.207212 1.384475 1.298392 1.090503 1.197085 1.589107 1.170747 1.442909 1.353060 1.480118 1.367087 1.431821 1.355308 1.440702 1.388555 1.729317 1.461030 1.566488 1.573771 1.681291 1.346098 1.494036 1.456500 1.511537 1.621767 1.335954 1.764923 2.217812 1.996310 1.705315 2.428006 2.702053 2.166808 1.994760 1.681274 2.363459 2.216127 2.055043 2.444737 2.406694 2.340887 2.141815 2.089267 1.945364 1.883893 2.015464 2.214308 1.698690 2.207211 2.483814 2.732606 2.933329 2.823013 2.912504 2.497863 3.030002 2.967565 2.981838 3.040073 2.749154 3.125346 2.865718 3.031591 2.928085 2.649875 2.677795 2.626734 2.610917 2.625600 2.659540 2.678555 2.640864 2.742722 2.846008 2.765473 2.669269 2.765338 2.697953 2.874277 2.821034 2.895540 3.626211 2.920237 4.033107 57.410458 57.415444 57.412091 57.413513 57.396684 57.397976 57.374430 57.369383 57.389043 57.390748 80.074097 80.070912 4.991486093362D+02 PT984.600S 2017-06-13T08:57:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N 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 -0.064889 -0.245707 0.054264 -0.451011 -0.455252 -0.363970 -0.368105 -0.426049 -0.426642 -0.410835 -0.469894 -0.472725 0.180117 0.233793 0.198457 0.202704 0.233461 0.172419 0.216691 0.222260 0.173234 0.192001 0.210346 0.209892 0.192150 0.215939 0.192673 0.177089 0.221079 0.221229 0.177053 0.258229 0.00000 -9.90440 -9.90437 -9.88317 -9.88233 -9.88232 -9.88104 -9.88020 -0.83011 -0.81515 -0.71820 -0.67789 -0.67514 -0.66459 -0.58066 -0.56276 -0.53549 -0.53368 -0.48505 -0.48065 -0.45544 -0.42747 -0.39876 -0.39336 -0.39176 -0.38084 -0.37239 -0.36219 -0.35518 -0.34972 -0.33834 -0.33580 -0.31036 -0.29647 -0.29431 -0.29029 -0.27854 -0.27511 -0.26728 -0.25886 -0.24997 -0.16158 -0.15316 0.06702 0.09429 0.09735 0.10335 0.10675 0.11098 0.11407 0.12076 0.12352 0.13468 0.14373 0.15302 0.15363 0.15573 0.16105 0.16623 0.17755 0.18252 0.18973 0.19455 0.20055 0.20662 0.20847 0.20965 0.21571 0.21896 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1.20846 0.07429 0.02735 0.37836 1.15936 0.83104 0.83393 0.75602 0.93880 0.89681 1.20844 0.12690 0.05393 0.46326 1.17441 0.81409 0.73097 0.54301 0.79178 0.88261 0.89480 -0.01430 -0.00321 0.12615 1.17428 0.81415 0.72471 0.62368 0.86009 0.88642 0.91890 0.06277 0.16390 0.19626 1.17428 0.81416 0.72413 0.62776 0.86092 0.88479 0.92050 0.06231 0.16367 0.19858 1.17433 0.81419 0.73012 0.63087 0.87772 0.85104 0.90087 0.06876 0.11641 0.18546 1.17433 0.81419 0.73010 0.63186 0.87843 0.84622 0.90506 0.06977 0.11334 0.19106 1.17429 0.81422 0.72321 0.62739 0.86131 0.88685 0.91152 0.07434 0.14108 0.19196 1.17429 0.81422 0.72307 0.62817 0.86105 0.88834 0.91014 0.07332 0.14311 0.19038 1.17430 0.81428 0.72437 0.61166 0.89294 0.85647 0.90535 0.17743 0.05677 0.18477 1.17434 0.81424 0.72910 0.64175 0.87438 0.84098 0.90865 0.13812 0.11056 0.20941 1.17434 0.81423 0.72890 0.64374 0.87388 0.84561 0.90447 0.13834 0.11451 0.20592 0.51157 0.32747 0.50970 0.26470 0.51686 0.29229 0.51679 0.28840 0.50979 0.26528 0.50988 0.32918 0.52063 0.26881 0.52075 0.26346 0.50998 0.32933 0.51417 0.29649 0.51212 0.28391 0.51209 0.28439 0.51417 0.29637 0.51578 0.27221 0.51315 0.29932 0.51162 0.31791 0.51687 0.26923 0.51688 0.26914 0.51161 0.31801 0.50841 0.22959 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 N 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 -0.096427 -0.268486 0.059677 -0.425160 -0.431112 -0.349762 -0.354354 -0.406174 -0.406089 -0.398352 -0.441527 -0.443938 0.160955 0.225598 0.190848 0.194814 0.224931 0.160932 0.210563 0.215789 0.160698 0.189341 0.203973 0.203517 0.189466 0.212009 0.187534 0.170470 0.213900 0.213986 0.170382 0.261995 0.00000 1.36780128e-01 3.47116349e-03 6.32734310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3477 0.0088 1.6083 1.6454 -70.0306 -72.6571 -78.7114 -0.0739 2.8507 0.0238 3.7691 1.1426 -4.9117 -0.0739 2.8507 0.0238 34.7494 -0.0470 -5.5836 5.4875 -0.2935 6.8863 -5.1370 -0.0346 -3.9800 0.3433 -2692.3148 -661.1977 -182.7463 0.6579 29.2982 1.4212 -0.0865 -1.3094 0.0795 -576.1230 -540.1937 -146.5735 0.9901 -10.4479 0.0584 0 -501.8461942 6.756E-9 4.792E-5 2.8022705,0.8494818,-3.6517523,-0.0549501,2.1194044,0.0176607 C01 [X(C10H20N2)] 0.1367801 0.0034712 0.6327343 @ -0.000025481 0.000002324 0.000026193 -0.000124086 -0.000000238 0.000228960 0.000041178 0.000008778 -0.000078725 -0.000001691 0.000011080 -0.000003569 -0.000038018 -0.000016487 0.000025961 -0.000010574 0.000001893 -0.000016941 0.000017270 0.000004210 -0.000025444 -0.000023334 0.000039769 -0.000021126 -0.000034330 -0.000058918 -0.000017917 0.000046253 -0.000001349 0.000010256 0.000106215 0.000137014 -0.000145095 0.000117194 -0.000143942 -0.000146936 -0.000003207 -0.000006623 0.000036511 -0.000008624 0.000010879 -0.000007705 -0.000000146 -0.000021479 0.000011158 -0.000021579 0.000024008 0.000027353 -0.000000484 0.000002949 -0.000009654 0.000003301 -0.000005198 0.000023799 0.000011561 -0.000001462 -0.000001273 0.000022209 0.000001907 -0.000003269 -0.000003776 0.000002733 0.000023212 -0.000004581 -0.000022775 0.000022754 -0.000002630 0.000004678 0.000002092 -0.000003580 -0.000004229 0.000006993 -0.000005876 0.000021815 0.000031188 -0.000015664 0.000000009 -0.000023280 -0.000004074 -0.000006246 -0.000001265 -0.000014957 -0.000023694 0.000043306 0.000003484 -0.000042563 -0.000011499 -0.000000299 0.000049721 -0.000002929 -0.000020023 0.000024191 0.000047806 -0.000001652 0.000007244 -0.000050914 148.12040000000002 AuxInfo=1/0/N:10,8,9,4,5,11,12,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s6;s7;s8s9;s2s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000078607 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:10,8,9,4,5,11,12,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s6;s7;s8s9;s2s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6901.inp" -scrdir="/scratch/" chk=000078607-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 000078607 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 14 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 14.0030740 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 2 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 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| 0.000227 0.000048 0.071020 0.026792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.538363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.1024135931 160 368 160 47 47 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 32 32 32 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 0 148.12040000000002 AuxInfo=1/0/N:10,8,9,4,5,11,12,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s6;s7;s8s9;s2s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321573 0.000000 1.503507 2.954731 0.000000 2.523862 2.474678 1.553102 0.000000 2.530501 2.476896 1.552340 2.518667 0.000000 1.490457 5.244067 2.484525 2.983254 3.865538 0.000000 1.490103 5.228672 2.492977 3.865311 2.952462 2.438026 0.000000 2.516410 6.621005 3.861671 4.372129 5.045906 1.542898 2.918308 0.000000 2.515000 6.608842 3.866754 5.033929 4.364073 2.914885 1.543316 2.512427 0.000000 2.982621 7.300958 4.402400 5.324966 5.316194 2.543660 2.546432 1.542747 1.542806 0.000000 3.894062 1.476897 2.563534 1.543274 2.924037 4.427049 5.052912 5.877775 6.376873 6.764504 0.000000 3.897649 1.476765 2.562033 2.921163 1.543685 5.046125 4.414366 6.380254 5.877934 6.757820 2.445446 0.000000 2.162511 3.346256 1.126914 2.180058 2.176734 2.745218 2.799214 4.200167 4.235805 4.621674 2.810517 2.807574 0.000000 2.723233 2.744207 2.171645 1.106113 2.790887 3.287197 4.098641 4.420829 5.071804 5.435930 2.177385 3.332437 3.089578 0.000000 2.819399 3.412840 2.208731 1.104976 3.495672 2.684687 4.225966 4.063697 5.242835 5.208350 2.154950 3.913663 2.513501 1.790965 0.000000 2.831784 3.413500 2.207212 3.495059 1.105041 4.206348 2.661370 5.247891 4.074640 5.195486 3.914091 2.153918 2.505456 3.820910 4.366019 0.000000 2.731736 2.748971 2.174004 2.795500 1.106410 4.133115 3.218128 5.112128 4.382373 5.427887 3.339405 2.177611 3.089230 2.611747 3.824358 1.792111 0.000000 2.160595 5.540972 2.776635 3.408475 4.203597 1.124592 2.736524 2.184657 3.342630 2.827860 4.642102 5.237024 2.558340 3.999086 2.991046 4.408776 4.720179 0.000000 2.123712 5.006869 2.688165 2.556061 4.143884 1.102001 3.393436 2.163339 3.910065 3.487818 3.993335 5.125615 3.041190 2.787300 1.970560 4.726033 4.337277 1.793390 0.000000 2.123153 4.982013 2.704717 4.125170 2.529948 3.393209 1.101890 3.910761 2.161773 3.488446 5.124486 3.993516 3.130221 4.260951 4.728354 1.991887 2.675523 3.743573 4.224881 0.000000 2.162219 5.524959 2.785088 4.237208 3.337704 2.740523 1.124632 3.350393 2.185300 2.833883 5.269434 4.599102 2.619571 4.720064 4.485563 2.882614 3.901887 2.557300 3.745676 1.794339 0.000000 3.459635 7.347238 4.651846 4.974067 5.968387 2.172795 3.917731 1.107378 3.487802 2.196987 6.436059 7.210190 4.848586 5.088001 4.438174 6.211573 6.097522 2.482954 2.483256 4.956270 4.163024 0.000000 2.782137 6.665885 4.146032 4.466493 5.179892 2.168104 3.330152 1.107435 2.793498 2.178269 6.009738 6.541700 4.732381 4.236770 4.256075 5.484701 5.009603 3.093812 2.463980 4.136511 4.035993 1.787505 0.000000 2.780735 6.653566 4.151087 5.141477 4.488897 3.327147 2.167781 2.792598 1.107498 2.177609 6.518472 6.031872 4.765493 4.938392 5.435551 4.323312 4.228562 4.029568 4.137644 2.459258 3.093684 3.819091 2.616845 0.000000 3.458310 7.328790 4.659782 5.961060 4.950666 3.914417 2.172743 3.487854 1.107389 2.197072 7.213189 6.428443 4.902846 6.049754 6.222513 4.431238 5.017625 4.154730 4.955133 2.482485 2.481828 4.353817 3.819811 1.787372 0.000000 3.979117 8.294087 5.442796 6.295218 6.294841 3.509686 3.511570 2.195294 2.194924 1.106542 7.771927 7.771658 5.719073 6.296465 6.153354 6.155902 6.296757 3.844798 4.333335 4.332101 3.849586 2.565458 2.505608 2.504450 2.564499 0.000000 3.408436 7.590568 4.636153 5.649234 5.616956 2.832077 2.835517 2.181006 2.181366 1.110048 6.989730 6.964668 4.583235 5.959228 5.453746 5.397197 5.928300 2.657737 3.826727 3.830163 2.665357 2.505178 3.093422 3.093217 2.506140 1.782566 0.000000 4.233125 2.168232 2.845317 2.177308 3.354299 4.603401 5.265140 6.130509 6.656666 6.948453 1.122144 2.752212 2.626803 3.093491 2.450996 4.155039 4.041720 4.542604 4.246131 5.421497 5.242094 6.596312 6.449177 6.971584 7.428396 8.005409 6.996258 0.000000 4.693110 2.113040 3.515512 2.177498 3.919686 5.052865 5.971494 6.433227 7.199146 7.481046 1.105639 3.394919 3.820415 2.487190 2.484206 4.956806 4.149194 5.335299 4.410894 6.085719 6.251440 6.893846 6.464601 7.257390 8.101046 8.440012 7.760564 1.796016 0.000000 4.698592 2.112859 3.513877 3.916779 2.177301 5.969826 5.024664 7.211332 6.426414 7.471003 3.394909 1.105655 3.816788 4.141631 4.955877 2.483986 2.485064 6.212386 6.103122 4.390121 5.261772 8.107436 7.300713 6.492647 6.869417 8.439987 7.721953 3.755695 4.213132 0.000000 4.236406 2.167955 2.843634 3.351829 2.176773 5.232763 4.619156 6.639627 6.152469 6.941412 2.751854 1.122157 2.623184 4.035885 4.156382 2.446473 3.092965 5.180642 5.378679 4.301429 4.526875 7.393475 6.974232 6.492503 6.623835 8.004976 6.969639 2.582133 3.755498 1.795996 0.000000 5.338960 1.028177 3.939828 3.389794 3.391429 6.222778 6.210374 7.624563 7.614614 8.313621 2.099059 2.098732 4.198705 3.653302 4.219774 4.219375 3.657003 6.460052 5.939367 5.920257 6.446598 8.319196 7.674772 7.664770 8.303969 9.315347 8.569819 2.549671 2.396780 2.396069 2.549272 0.000000 C10H20N2 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 0 148.12040000000002 AuxInfo=1/0/N:10,8,9,4,5,11,12,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s6;s7;s8s9;s2s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2398101 0.4795193 0.4127792 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= 6328 NPrTT= 31188 LenC2= 6012 LenP2D= 20528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.22D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -501.583516723842 -501.651110752480 -0.067594028638 -501.842614361828 -0.191503609348 -501.842942107524 -0.000327745696 -501.846619206847 -0.003677099323 -501.846649149210 -0.000029942363 -501.846657233223 -0.000008084013 -501.846195295311 0.000461937912 -501.846195838586 -0.000000543275 -501.846195824297 0.000000014289 -501.846195862368 -0.000000038071 -501.846195863726 -0.000000001358 -501.846195863889 -0.000000000163 -501.846195863889 -0.000000000001 -501.846195864 14 4.991486027404e+02 -2.691822099354e+03 9.277248871564e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049463. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.07D+02 2.59D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 5.98D+00 3.63D-01. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 1.00D-02 1.10D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 2.34D-06 1.45D-04. 41 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 1.49D-10 1.57D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 6.40D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 428 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.511 -0.052 116.065 -0.060 -0.031 94.873 189.960 -0.081 184.730 2.409 -0.008 173.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1491.300S 2017-06-13T09:04:14.000+02:00 -13.97600 -13.97074 -9.91694 -9.91202 -9.91168 -9.90440 -9.90437 -9.88317 -9.88233 -9.88232 -9.88104 -9.88020 -0.83011 -0.81515 -0.71820 -0.67789 -0.67514 -0.66459 -0.58066 -0.56276 -0.53549 -0.53368 -0.48505 -0.48065 -0.45544 -0.42747 -0.39876 -0.39336 -0.39176 -0.38084 -0.37239 -0.36219 -0.35518 -0.34972 -0.33834 -0.33580 -0.31036 -0.29647 -0.29431 -0.29029 -0.27854 -0.27511 -0.26728 -0.25886 -0.24997 -0.16158 -0.15316 0.06702 0.09429 0.09735 0.10335 0.10675 0.11098 0.11407 0.12076 0.12352 0.13468 0.14373 0.15302 0.15363 0.15573 0.16105 0.16623 0.17755 0.18252 0.18973 0.19455 0.20055 0.20662 0.20847 0.20965 0.21571 0.21896 0.22569 0.22747 0.23122 0.23994 0.24375 0.25281 0.28298 0.30100 0.30265 0.30964 0.31378 0.31705 0.32739 0.34449 0.35213 0.36905 0.37512 0.38118 0.38556 0.39666 0.40144 0.42646 0.43607 0.44312 0.44443 0.46144 0.47606 0.48603 0.49697 0.50343 0.50608 0.54828 0.55497 0.56054 0.58926 0.61325 0.62872 0.70120 0.77270 0.83753 0.83940 0.84889 0.86435 0.88804 0.89756 0.91457 0.94479 0.95675 0.96775 0.97179 1.00436 1.02113 1.02393 1.05685 1.09006 1.10083 1.10421 1.11391 1.13496 1.13723 1.14390 1.14767 1.16204 1.17912 1.20443 1.21422 1.25388 1.28926 1.33470 1.37660 1.40912 1.46265 1.49091 1.52318 1.63144 22.47307 22.53287 22.59386 22.60434 22.60992 22.63866 22.67749 22.68351 22.68477 22.70619 31.50379 31.58656 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 N 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 -0.096434 -0.268482 0.059676 -0.425157 -0.431113 -0.349769 -0.354360 -0.406149 -0.406071 -0.398379 -0.441529 -0.443937 0.160955 0.225596 0.190849 0.194814 0.224932 0.160935 0.210564 0.215789 0.160701 0.189338 0.203969 0.203515 0.189463 0.212012 0.187541 0.170469 0.213901 0.213986 0.170380 0.261995 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.096434 -0.006487 0.220631 -0.008712 -0.011367 0.021730 0.022130 -0.012843 -0.013092 0.001175 -0.057160 -0.059571 0.00000 -1.40269652e-01 -3.83177780e-03 6.31968796e-01 1.43510805e+02 -5.20670998e-02 1.16064663e+02 -6.02152575e-02 -3.08692675e-02 9.48731086e+01 -24.6730 -0.0006 -0.0003 0.0008 8.2895 16.0701 20.2771 67.6711 137.5044 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.3245 67.5171 137.4948 174.8424 219.2294 233.9124 271.8023 283.3008 338.1488 376.9228 380.0110 433.9669 435.7486 452.6334 474.7085 505.3986 586.9138 688.2297 771.2948 802.3523 811.3406 814.6130 856.3910 866.0273 896.4274 915.6500 922.5098 958.6505 978.9484 985.9466 1017.7865 1052.8373 1069.7935 1072.4470 1106.9405 1107.9104 1120.7433 1121.3858 1139.8093 1149.2469 1154.3971 1176.0325 1205.3412 1237.7623 1243.7201 1261.4713 1271.4249 1272.3122 1286.7585 1301.4500 1303.2530 1323.6748 1329.1389 1336.8792 1343.4644 1345.0517 1365.0410 1366.5924 1388.2297 1396.3172 1442.2807 1450.3933 1451.0002 1459.6209 1461.0202 1465.2650 1466.9916 1467.3283 1475.8417 1478.0244 2784.0047 2804.1035 2819.1898 2828.9798 2837.8317 2966.0424 2982.9990 2983.4074 2997.5450 3001.2791 3030.1000 3031.2204 3034.3601 3041.3439 3050.9144 3058.4662 3063.3108 3069.7178 3072.9259 3448.1486 2.6984 3.1388 2.6327 3.4148 1.8023 1.8170 2.6592 3.2398 1.7930 2.8216 1.9971 2.5783 2.9512 2.9937 2.2940 1.5312 1.8905 1.8421 2.9944 1.4765 1.4761 2.6563 1.4148 2.8260 2.5632 2.2756 1.8373 1.3014 2.5204 1.7153 2.2505 2.0671 1.6113 1.9494 2.1861 2.0094 2.3682 2.6138 1.4606 2.3680 1.3165 2.2832 1.2096 1.8166 1.2996 1.2803 1.1811 1.2569 1.1714 1.2854 1.2279 1.2942 1.3783 1.4263 1.5516 1.4843 1.4178 1.4412 1.4145 1.3709 1.2621 1.1021 1.1284 1.0853 1.0910 1.0792 1.0855 1.0826 1.1029 1.0998 1.0794 1.0718 1.0702 1.0723 1.0699 1.0620 1.0599 1.0622 1.0596 1.0606 1.0864 1.0966 1.0877 1.1027 1.1025 1.0934 1.0943 1.0937 1.0961 1.0751 0.0007 0.0084 0.0293 0.0615 0.0510 0.0586 0.1157 0.1532 0.1208 0.2362 0.1699 0.2861 0.3302 0.3614 0.3046 0.2304 0.3837 0.5141 1.0495 0.5600 0.5725 1.0385 0.6113 1.2488 1.2136 1.1241 0.9212 0.7047 1.4231 0.9824 1.3735 1.3500 1.0865 1.3210 1.5782 1.4532 1.7526 1.9365 1.1180 1.8427 1.0337 1.8605 1.0354 1.6397 1.1844 1.2003 1.1249 1.1987 1.1427 1.2827 1.2288 1.3361 1.4346 1.5019 1.6500 1.5821 1.5565 1.5859 1.6061 1.5747 1.5468 1.3660 1.3997 1.3623 1.3722 1.3652 1.3764 1.3734 1.4154 1.4156 4.9292 4.9653 5.0115 5.0562 5.0768 5.5044 5.5570 5.5701 5.6094 5.6289 5.8768 5.9368 5.9004 6.0095 6.0462 6.0262 6.0500 6.0721 6.0982 7.5311 0.0363 0.6018 0.0237 0.1871 1.2295 0.4765 2.9754 0.8254 2.7925 0.4036 1.0698 19.7461 3.5190 0.4667 0.8792 43.1550 27.2375 86.7852 2.4336 0.0196 0.4382 1.2585 2.8757 9.3190 9.1361 1.9379 0.1004 4.1031 16.1747 1.7141 14.4525 2.0245 10.1450 3.0979 8.9323 2.7832 2.3574 29.8418 16.7240 20.4933 0.6135 4.1255 10.5600 5.4338 6.0927 2.6794 8.4999 4.4535 3.7900 8.8856 3.7540 22.8832 7.3952 1.9579 18.9500 1.1874 12.8278 16.1512 2.2203 0.9878 6.2244 4.3177 2.7724 3.4885 13.1399 0.3709 12.4870 7.8794 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