Gaussian 09 GINC-KIMIK2103 CBGUSER 000007450 EM64L-G09RevD.01 14-Apr-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 144.1284 0 1 AuxInfo=1/0/N:8,9,10,11,12,6,7,5,1,2,3,4/E:(1,2,3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30CCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s4;s1;s1;s2;s2;s6s7;s1;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32307.inp" -scrdir="/scratch/" chk=000007450.chk nprocshared=8 mem=21GB #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 000007450 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 12 12 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 12.0000000 12.0000000 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 0 0 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 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 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 3 8 9 13 4 10 11 14 5 6 5 7 15 12 16 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4915 1.5403 1.5404 1.0986 1.4916 1.5404 1.5404 1.0986 1.3949 1.3949 1.395 1.3949 1.0867 1.3948 1.0867 1.3948 1.0868 1.0956 1.0955 1.0954 1.0957 1.0954 1.0953 1.0954 1.0954 1.0956 1.0957 1.0954 1.0954 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 9 4 4 4 10 10 11 1 1 5 2 2 5 3 3 4 3 3 12 4 4 12 1 1 1 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 2 2 2 27 27 28 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 8 9 13 9 13 13 10 11 14 11 14 14 5 6 6 5 7 7 4 15 15 12 16 16 12 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 30 30 112.4684 112.4717 108.8267 109.8276 106.4406 106.4409 112.4774 112.464 108.8299 109.8228 106.4408 106.4412 120.0085 119.9934 119.9981 120.0211 119.987 119.9919 119.9977 120.0022 120.0001 120.0083 120.9651 119.0266 120.0124 120.9537 119.0338 110.7938 110.5015 111.9811 107.864 107.8367 107.7041 110.7961 110.5035 111.9887 107.8652 107.8262 107.7011 110.5003 111.978 110.7941 107.7023 107.8778 107.8292 110.7938 110.5032 111.9868 107.8652 107.8246 107.7073 119.9916 120.0042 120.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 13 13 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 13 10 10 11 11 14 14 4 4 4 11 11 11 14 14 14 4 4 4 10 10 10 14 14 14 1 1 6 6 1 1 5 5 2 2 7 7 2 2 5 5 3 3 16 16 4 4 17 17 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 12 12 12 12 12 12 12 12 5 6 5 6 5 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 7 5 7 5 7 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 15 4 15 12 16 12 16 3 15 3 15 12 17 12 17 7 30 7 30 6 30 6 30 62.3509 -117.6903 -62.2797 117.6791 -179.9656 -0.0068 55.1047 174.5973 -65.3336 -178.8226 -59.33 60.7391 -63.9826 55.51 175.5791 -55.0943 -174.5911 65.3373 178.8349 59.3381 -60.7336 63.995 -55.5018 -175.5734 -62.3612 117.6704 62.2639 -117.7044 179.9475 -0.0208 -174.619 65.3171 -55.1098 59.3155 -60.7485 178.8247 -55.5226 -175.5865 63.9866 55.0926 174.5877 -65.3342 -178.8342 -59.3391 60.7389 -63.9964 55.4987 175.5768 179.9541 -0.0323 -0.0047 -179.9912 -179.9589 0.0376 0.0 179.9964 -179.9636 0.0228 0.0047 179.9912 179.9684 -0.0191 0.0 -179.9875 0.0047 179.9906 -179.9918 -0.006 -0.0047 -179.9906 179.983 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 166 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5640 LenP2D= 19265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.72D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00232 0.00232 0.00254 0.00878 0.00879 0.01612 0.01652 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.03763 0.03859 0.04326 0.04838 0.05411 0.05411 0.05411 0.05417 0.05468 0.05476 0.05476 0.05477 0.05759 0.05760 0.15362 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16267 0.16840 0.16841 0.18299 0.18425 0.22002 0.23461 0.23612 0.25000 0.25165 0.28450 0.28484 0.28486 0.28489 0.33195 0.33284 0.33839 0.33891 0.34163 0.34168 0.34171 0.34184 0.34190 0.34196 0.34199 0.34200 0.34201 0.34206 0.34260 0.34730 0.35192 0.35205 0.35311 0.35800 0.42285 0.42588 0.46269 0.46469 0.46487 0.48595 RFO step: Lambda=-9.89982225D-06. 1 2 3 0.00180963 0.00000301 0.00000000 0.00000357 0.00000260 0.00000260 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 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 2.89180 2.93491 2.93491 2.09637 2.89179 2.93492 2.93492 2.09636 2.68010 2.68026 2.68010 2.68026 2.07503 2.67060 2.07384 2.67059 2.07384 2.08872 2.09079 2.09082 2.08873 2.09079 2.09082 2.09079 2.09083 2.08872 2.08873 2.09079 2.09082 2.07200 1.95062 1.95061 1.87873 1.92998 1.87496 1.87495 1.95060 1.95063 1.87873 1.92997 1.87496 1.87495 2.11255 2.10409 2.06655 2.11255 2.10409 2.06654 2.12842 2.07739 2.07738 2.10400 2.08646 2.09273 2.10400 2.08644 2.09274 1.94056 1.92883 1.93961 1.89050 1.88082 1.88142 1.94056 1.92882 1.93962 1.89050 1.88081 1.88142 1.92883 1.93959 1.94057 1.88142 1.89052 1.88081 1.94056 1.92882 1.93961 1.89051 1.88081 1.88143 2.09686 2.09316 2.09316 1.08686 -2.05475 -1.08666 2.05492 -3.14149 0.00009 0.99422 3.09430 -1.10085 -3.10397 -1.00389 1.08414 -1.06288 1.03720 3.12523 -0.99431 -3.09438 1.10076 3.10388 1.00381 -1.08424 1.06278 -1.03729 -3.12534 -1.08716 2.05439 1.08635 -2.05528 3.14119 -0.00045 -3.09440 1.10075 -0.99430 1.00379 -1.08424 3.10389 -1.03730 -3.12534 1.06280 0.99438 3.09446 -1.10068 -3.10382 -1.00374 1.08430 -1.06273 1.03735 3.12540 3.14150 -0.00009 -0.00008 3.14151 -3.14155 0.00005 0.00003 -3.14155 -3.14157 0.00003 0.00006 -3.14153 -3.14156 0.00002 0.00000 3.14157 0.00003 -3.14157 -3.14157 0.00000 -0.00005 3.14156 3.14157 -0.00001 0.00091 -0.00027 -0.00026 -0.00027 0.00091 -0.00027 -0.00027 -0.00027 -0.00045 -0.00024 -0.00045 -0.00024 -0.00005 -0.00053 -0.00007 -0.00053 -0.00007 -0.00023 -0.00012 -0.00025 -0.00023 -0.00012 -0.00025 -0.00012 -0.00025 -0.00023 -0.00023 -0.00012 -0.00025 -0.00013 -0.00008 -0.00008 -0.00005 0.00023 -0.00001 -0.00001 -0.00008 -0.00008 -0.00005 0.00023 -0.00001 -0.00001 0.00026 -0.00015 -0.00012 0.00026 -0.00015 -0.00011 0.00013 -0.00006 -0.00006 0.00004 -0.00018 0.00015 0.00004 -0.00018 0.00014 -0.00001 0.00020 -0.00027 -0.00002 0.00008 0.00002 -0.00001 0.00020 -0.00027 -0.00002 0.00008 0.00002 0.00020 -0.00026 -0.00001 0.00002 -0.00002 0.00008 -0.00001 0.00020 -0.00027 -0.00002 0.00008 0.00002 0.00003 -0.00001 -0.00001 0.00009 0.00009 -0.00009 -0.00009 0.00000 0.00000 -0.00010 0.00000 -0.00002 -0.00009 0.00001 -0.00001 0.00002 0.00011 0.00009 0.00010 0.00000 0.00002 0.00009 -0.00001 0.00001 -0.00001 -0.00011 -0.00009 -0.00009 -0.00009 0.00009 0.00009 0.00000 0.00000 0.00000 0.00002 0.00010 -0.00001 0.00001 0.00009 -0.00011 -0.00009 -0.00002 -0.00010 0.00000 -0.00002 -0.00009 0.00001 -0.00001 0.00002 0.00011 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00025 -0.00024 0.00009 0.00004 -0.00025 -0.00025 0.00009 -0.00026 0.00009 -0.00026 0.00009 0.00031 -0.00024 0.00013 -0.00024 0.00013 0.00002 0.00008 0.00013 0.00002 0.00008 0.00013 0.00008 0.00013 0.00002 0.00002 0.00008 0.00013 0.00003 -0.00060 -0.00060 -0.00076 0.00021 0.00094 0.00094 -0.00060 -0.00060 -0.00076 0.00022 0.00093 0.00094 -0.00009 0.00008 0.00001 -0.00009 0.00008 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00027 0.00025 0.00002 -0.00027 0.00025 -0.00008 -0.00013 -0.00030 0.00033 0.00009 0.00013 -0.00008 -0.00013 -0.00030 0.00032 0.00009 0.00013 -0.00013 -0.00030 -0.00008 0.00013 0.00032 0.00009 -0.00008 -0.00013 -0.00030 0.00032 0.00009 0.00012 -0.00004 0.00002 0.00002 -0.00034 -0.00032 0.00031 0.00033 -0.00002 0.00000 0.00256 0.00284 0.00271 0.00149 0.00176 0.00163 0.00325 0.00352 0.00339 -0.00258 -0.00285 -0.00273 -0.00150 -0.00177 -0.00165 -0.00326 -0.00353 -0.00341 0.00033 0.00032 -0.00031 -0.00033 0.00001 0.00000 -0.00283 -0.00270 -0.00256 -0.00175 -0.00163 -0.00149 -0.00351 -0.00339 -0.00325 0.00259 0.00286 0.00273 0.00151 0.00178 0.00165 0.00327 0.00354 0.00341 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00314 -0.00085 -0.00084 -0.00082 0.00314 -0.00085 -0.00085 -0.00082 -0.00081 -0.00045 -0.00081 -0.00045 -0.00020 -0.00104 -0.00020 -0.00104 -0.00020 -0.00067 -0.00036 -0.00077 -0.00067 -0.00036 -0.00077 -0.00035 -0.00077 -0.00067 -0.00067 -0.00036 -0.00077 -0.00035 -0.00004 -0.00004 -0.00225 0.00214 0.00003 0.00003 -0.00005 -0.00003 -0.00225 0.00215 0.00002 0.00003 0.00123 -0.00064 -0.00059 0.00122 -0.00064 -0.00059 0.00073 -0.00037 -0.00036 0.00017 -0.00115 0.00098 0.00017 -0.00115 0.00098 0.00006 0.00174 -0.00215 0.00056 -0.00012 -0.00008 0.00006 0.00175 -0.00217 0.00056 -0.00011 -0.00008 0.00174 -0.00214 0.00005 -0.00008 0.00055 -0.00011 0.00006 0.00174 -0.00215 0.00056 -0.00011 -0.00009 0.00011 -0.00006 -0.00006 0.00136 0.00133 -0.00140 -0.00143 -0.00002 -0.00005 -0.00298 -0.00107 -0.00142 -0.00144 0.00046 0.00011 -0.00024 0.00167 0.00132 0.00303 0.00112 0.00148 0.00150 -0.00041 -0.00005 0.00029 -0.00162 -0.00126 -0.00138 -0.00137 0.00139 0.00140 0.00001 0.00002 0.00123 0.00157 0.00311 -0.00031 0.00003 0.00158 -0.00152 -0.00118 0.00036 -0.00310 -0.00120 -0.00156 -0.00158 0.00033 -0.00003 -0.00037 0.00154 0.00118 0.00001 0.00003 0.00003 0.00006 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00318 -0.00110 -0.00109 -0.00073 0.00319 -0.00110 -0.00110 -0.00072 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0.00166 0.00117 -0.00007 0.00211 0.00162 0.00290 0.00508 0.00459 0.00002 0.00005 0.00003 0.00006 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 -0.00005 -0.00002 -0.00005 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 2.89498 2.93382 2.93382 2.09564 2.89498 2.93382 2.93382 2.09564 2.67903 2.67990 2.67903 2.67990 2.07514 2.66932 2.07376 2.66931 2.07376 2.08807 2.09052 2.09018 2.08807 2.09052 2.09018 2.09052 2.09019 2.08807 2.08807 2.09052 2.09018 2.07168 1.94998 1.94997 1.87573 1.93232 1.87591 1.87590 1.94995 1.95000 1.87573 1.93232 1.87590 1.87590 2.11369 2.10353 2.06597 2.11369 2.10354 2.06597 2.12914 2.07702 2.07703 2.10418 2.08503 2.09397 2.10418 2.08503 2.09397 1.94054 1.93043 1.93715 1.89139 1.88079 1.88147 1.94054 1.93044 1.93715 1.89139 1.88079 1.88147 1.93044 1.93715 1.94054 1.88147 1.89139 1.88078 1.94054 1.93043 1.93715 1.89139 1.88079 1.88147 2.09694 2.09312 2.09312 1.08788 -2.05374 -1.08775 2.05382 -3.14152 0.00005 0.99381 3.09607 -1.09956 -3.10393 -1.00168 1.08588 -1.05987 1.04239 3.12995 -0.99386 -3.09611 1.09951 3.10388 1.00163 -1.08594 1.05981 -1.04244 -3.13001 -1.08821 2.05334 1.08742 -2.05421 3.14121 -0.00042 -3.09600 1.09962 -0.99375 1.00173 -1.08584 3.10398 -1.04234 -3.12990 1.05991 0.99386 3.09612 -1.09951 -3.10389 -1.00164 1.08592 -1.05982 1.04243 3.12999 3.14153 -0.00004 -0.00005 3.14157 -3.14156 0.00002 0.00001 3.14159 3.14159 -0.00003 0.00004 -3.14157 -3.14156 0.00005 -0.00001 -3.14159 0.00002 -3.14159 -3.14156 0.00002 -0.00002 3.14159 3.14156 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000911 0.000177 0.005115 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.186109e-05 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 1 1 2 2 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 3 8 9 13 4 10 11 14 5 6 5 7 15 12 16 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.5303 1.5531 1.5531 1.1093 1.5303 1.5531 1.5531 1.1093 1.4182 1.4183 1.4182 1.4183 1.0981 1.4132 1.0974 1.4132 1.0974 1.1053 1.1064 1.1064 1.1053 1.1064 1.1064 1.1064 1.1064 1.1053 1.1053 1.1064 1.1064 1.0965 -DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 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 3 3 3 8 8 9 4 4 4 10 10 11 1 1 5 2 2 5 3 3 4 3 3 12 4 4 12 1 1 1 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 2 2 2 27 27 28 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 8 9 13 9 13 13 10 11 14 11 14 14 5 6 6 5 7 7 4 15 15 12 16 16 12 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 30 30 111.7624 111.7616 107.6434 110.5796 107.4271 107.4268 111.7614 111.7629 107.6434 110.5792 107.4272 107.4268 121.0402 120.5553 118.4045 121.0403 120.5555 118.4042 121.9495 119.0254 119.025 120.5501 119.5451 119.9048 120.5503 119.5445 119.9052 111.1862 110.5137 111.1313 108.3179 107.7631 107.7971 111.186 110.5133 111.1321 108.3178 107.7624 107.7977 110.5136 111.1304 111.1862 107.7977 108.319 107.7624 111.1858 110.5133 111.1314 108.3182 107.7626 107.798 120.1414 119.9293 119.9293 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 8 8 9 9 13 13 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 13 10 10 11 11 14 14 4 4 4 11 11 11 14 14 14 4 4 4 10 10 10 14 14 14 1 1 6 6 1 1 5 5 2 2 7 7 2 2 5 5 3 3 16 16 4 4 17 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 12 12 12 12 12 12 12 5 6 5 6 5 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 7 5 7 5 7 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 15 4 15 12 16 12 16 3 15 3 15 12 17 12 17 7 30 7 30 6 30 6 62.2723 -117.7285 -62.2612 117.738 -179.9941 0.0051 56.9648 177.2905 -63.0742 -177.8446 -57.5189 62.1164 -60.8985 59.4272 179.0625 -56.9697 -177.2949 63.0688 177.8392 57.514 -62.1222 60.8929 -59.4323 -179.0685 -62.29 117.7077 62.2432 -117.7591 179.9768 -0.0255 -177.296 63.0686 -56.9689 57.5127 -62.1227 177.8398 -59.4332 -179.0686 60.8939 56.9737 177.2992 -63.0645 -177.8358 -57.5103 62.126 -60.8897 59.4358 179.0721 179.9948 -0.0054 -0.0044 179.9954 -179.9976 0.0031 0.0016 180.0024 180.0014 0.0016 0.0036 -179.9961 -179.9978 0.0011 -0.0001 -180.0011 0.0018 -179.999 -179.9989 0.0003 -0.0026 179.9982 179.9984 -DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 0 144.1284 AuxInfo=1/0/N:8,9,10,11,12,6,7,5,1,2,3,4/E:(1,2,3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30CCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s4;s1;s1;s2;s2;s6s7;s1;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.999900 0.000000 1.491482 3.782258 0.000000 3.782102 1.491555 2.416100 0.000000 2.500261 2.500557 1.394909 1.394995 0.000000 2.500064 4.281322 1.394900 2.789767 2.416022 0.000000 4.281162 2.500047 2.789681 1.394900 2.416022 2.415800 0.000000 1.540332 5.401244 2.520543 4.393597 3.099278 3.577443 5.074131 0.000000 1.540367 5.399772 2.520621 4.392702 3.098753 3.577434 5.073311 2.520901 0.000000 5.401661 1.540397 4.394064 2.520791 3.099908 5.074475 3.577464 5.360700 5.922496 0.000000 5.399531 1.540394 4.392745 2.520591 3.098812 5.073480 3.577532 5.921682 5.356800 2.520902 0.000000 3.781888 3.781936 2.416072 2.416122 2.789900 1.394822 1.394822 4.742923 4.742483 4.743041 4.742640 0.000000 1.098593 5.871410 2.118716 4.534754 3.394471 2.548878 4.750745 2.130114 2.130148 6.340854 6.338614 3.941748 0.000000 5.871372 1.098584 4.534853 2.118813 3.394727 4.750847 2.548878 6.340531 6.338690 2.130167 2.130169 3.941756 6.653400 0.000000 2.707009 2.707363 2.154677 2.154733 1.086700 3.400838 3.400838 2.966118 2.965507 2.966960 2.965495 3.876600 3.764474 3.764792 0.000000 2.723511 5.367914 2.164849 3.876374 3.407242 1.086718 3.393984 3.820931 3.821251 6.127100 6.125951 2.144165 2.305233 5.812642 4.307343 0.000000 5.367792 2.723240 3.876323 2.164759 3.407228 3.394067 1.086752 6.126806 6.125752 3.820649 3.821165 2.144271 5.812616 2.304941 4.307306 4.279500 0.000000 2.184313 5.526227 2.753172 4.475680 3.380534 3.512081 4.978421 1.095616 3.482490 5.369297 6.303384 4.575731 2.496209 6.365714 3.455047 3.694738 5.975467 0.000000 2.180515 6.443016 3.462431 5.454394 4.124253 4.439305 6.121027 1.095474 2.760619 6.372827 6.855636 5.696230 2.435888 7.405968 3.899925 4.490426 7.185004 1.771099 0.000000 2.198976 4.925424 2.848669 4.183394 2.908210 4.100517 5.118466 1.095362 2.794172 4.693459 5.349301 5.084945 3.064206 5.936197 2.427686 4.571022 6.125226 1.770702 1.769092 0.000000 2.184444 5.523587 2.753263 4.474030 3.379601 3.512043 4.976861 3.482589 1.095711 6.302966 5.364279 4.574874 2.496412 6.362390 3.454038 3.695344 5.973474 4.334801 3.765473 3.807560 0.000000 2.180548 6.441783 3.462475 5.453664 4.123866 4.439252 6.120313 2.760710 1.095443 6.856989 6.368881 5.695814 2.435886 7.404379 3.899499 4.490639 7.184066 3.765401 2.547201 3.131552 1.771165 0.000000 2.199054 4.923931 2.848868 4.182595 2.907807 4.100616 5.117783 2.794222 1.095300 5.349898 4.689596 5.084651 3.064239 5.934335 2.427097 4.571371 6.124294 3.807584 3.131424 2.621201 1.770609 1.768984 0.000000 6.443233 2.180486 5.454691 3.462558 4.124676 6.121258 4.439303 6.372655 6.856210 1.095379 2.760426 5.696291 7.406125 2.435963 3.900512 7.185187 4.490156 6.405361 7.352000 5.629748 7.212906 7.779206 6.192537 0.000000 4.925807 2.199014 4.183801 2.848773 2.908741 5.118725 4.100437 4.693292 5.350274 1.095385 2.794193 5.084974 5.936451 3.064248 2.428545 6.125474 4.570700 4.812311 5.629786 3.885300 5.873930 6.193732 4.685936 1.769014 0.000000 5.526802 2.184381 4.476223 2.753492 3.381245 4.978789 3.512093 5.369612 6.304294 1.095626 3.482517 4.575829 6.366122 2.496303 3.455963 5.975742 3.694450 5.154300 6.405784 4.812923 6.732576 7.215230 5.874656 1.771185 1.770643 0.000000 5.523076 2.184405 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.17426 0.81403 0.72288 0.60300 0.89520 0.89567 0.85751 0.14786 0.11801 0.03645 1.17426 0.81403 0.72287 0.60305 0.89517 0.89566 0.85749 0.14785 0.11804 0.03649 1.17435 0.81386 0.75897 0.35819 0.92470 0.93051 0.75590 -0.21425 -0.28443 0.19997 1.17435 0.81386 0.75897 0.35829 0.92466 0.93049 0.75588 -0.21421 -0.28441 0.19998 1.17427 0.81381 0.74664 0.55131 0.93189 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0.0013 -0.0037 0.0026 -36.5420 -0.0003 -0.0021 -11.4295 0.0110 -0.0021 -6.5335 0.0084 -0.0017 -1992.3758 -865.2128 -425.5016 0.0140 0.0274 0.0117 -0.0643 0.0074 0.0164 -484.5576 -427.6456 -242.5864 0.0171 0.0027 0.0002 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 0 144.1284 AuxInfo=1/0/N:8,9,10,11,12,6,7,5,1,2,3,4/E:(1,2,3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30CCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s4;s1;s1;s2;s2;s6s7;s1;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.132509 0.000000 1.530277 3.882218 0.000000 3.882223 1.530272 2.480249 0.000000 2.567365 2.567364 1.418246 1.418248 0.000000 2.561286 4.374049 1.418331 2.843777 2.436563 0.000000 4.374050 2.561285 2.843773 1.418334 2.436563 2.449509 0.000000 1.553089 5.517221 2.552678 4.478888 3.158635 3.633781 5.155659 0.000000 1.553086 5.517024 2.552663 4.478739 3.158523 3.633839 5.155571 2.553408 0.000000 5.517385 1.553092 4.478950 2.552661 3.158767 5.155594 3.633614 5.460984 6.028374 0.000000 5.516866 1.553092 4.478678 2.552683 3.158395 5.155643 3.634019 6.027833 5.460215 2.553409 0.000000 3.862676 3.862673 2.458964 2.458967 2.811474 1.413220 1.413218 4.815800 4.815810 4.815639 4.815979 0.000000 1.109349 5.998290 2.145103 4.625322 3.451394 2.592754 4.827669 2.162115 2.162109 6.453506 6.453062 4.004132 0.000000 5.998290 1.109348 4.625317 2.145098 3.451392 4.827668 2.592754 6.453464 6.453096 2.162118 2.162112 4.004130 6.770340 0.000000 2.762484 2.762477 2.174484 2.174481 1.098061 3.430516 3.430514 3.018021 3.017905 3.018307 3.017608 3.909535 3.820413 3.820405 0.000000 2.761399 5.471467 2.179694 3.941196 3.433434 1.097427 3.442769 3.862167 3.862311 6.217273 6.217328 2.178985 2.325543 5.902511 4.339488 0.000000 5.471469 2.761391 3.941193 2.179690 3.433432 3.442773 1.097427 6.217348 6.217245 3.861916 3.862560 2.178988 5.902514 2.325535 4.339481 4.347126 0.000000 2.207842 5.667016 2.799097 4.582457 3.457282 3.574146 5.076949 1.105305 3.523256 5.495954 6.433573 4.658979 2.518254 6.502030 3.526494 3.735365 6.084862 0.000000 2.200119 6.555679 3.510941 5.545806 4.187594 4.525003 6.219048 1.106400 2.784499 6.465493 6.951408 5.795396 2.499017 7.520113 3.944603 4.568929 7.292194 1.792907 0.000000 2.207986 4.988946 2.846669 4.216094 2.924306 4.121482 5.151574 1.106416 2.831075 4.745632 5.413341 5.115187 3.096327 5.999113 2.442352 4.587233 6.163986 1.786629 1.787901 0.000000 2.207838 5.666773 2.799114 4.582284 3.457177 3.574271 5.076859 3.523254 1.105306 6.434017 5.495332 4.659039 2.518207 6.501490 3.526399 3.735618 6.084748 4.383014 3.797648 3.853429 0.000000 2.200112 6.555485 3.510928 5.545669 4.187487 4.525068 6.218975 2.784453 1.106400 6.952003 6.464631 5.795421 2.499038 7.519775 3.944472 4.569085 7.292107 3.797637 2.557047 3.161774 1.792905 0.000000 2.207994 4.988666 2.846621 4.215872 2.924137 4.121490 5.151419 2.831135 1.106416 5.413927 4.744664 5.115139 3.096329 5.998642 2.442179 4.587323 6.163811 3.853456 3.161920 2.659583 1.786622 1.787906 0.000000 6.555781 2.200119 5.545835 3.510926 4.187666 6.218995 4.524895 6.465388 6.951883 1.106398 2.784445 5.795283 7.520121 2.499058 3.944768 7.292131 4.568761 6.530789 7.430494 5.672139 7.338734 7.858011 6.242718 0.000000 4.989054 2.207979 4.216079 2.846592 2.924381 5.151417 4.121261 4.745423 5.414026 1.106419 2.831113 5.114947 5.999074 3.096324 2.442669 6.163816 4.586958 4.887431 5.672085 3.899640 5.962190 6.242941 4.720384 1.787907 0.000000 5.667365 2.207844 4.582631 2.799109 3.457552 5.076894 3.573876 5.496346 6.434250 1.105304 3.523256 4.658732 6.502176 2.518227 3.526984 6.084790 3.734925 5.307829 6.531267 4.888182 6.883434 7.339123 5.962286 1.792917 1.786622 0.000000 5.666560 2.207842 4.582227 2.799169 3.457018 5.077022 3.574596 6.433459 5.495080 3.523255 1.105307 4.659362 6.501482 2.518188 3.526011 6.084932 3.736059 6.882864 7.338206 5.961431 5.306675 6.529886 4.886636 3.797594 3.853467 4.383015 0.000000 6.555330 2.200116 5.545607 3.510941 4.187374 6.219036 4.525229 6.951438 6.464675 2.784422 1.106399 5.795574 7.519730 2.499065 3.944212 7.292179 4.569321 7.338385 7.857511 6.242240 6.530189 7.429674 5.671248 2.556956 3.161794 3.797592 1.792910 0.000000 4.988436 2.207989 4.215754 2.846600 2.923948 5.151440 4.121612 5.413157 4.744744 2.831154 1.106414 5.115254 5.998553 3.096325 2.441766 6.163843 4.587505 5.961335 6.242042 4.719384 4.887097 5.671260 3.898759 3.161877 2.659644 3.853485 1.786623 1.787908 0.000000 4.738498 4.738495 3.450368 3.450371 3.907931 2.178447 2.178445 5.712309 5.712359 5.712092 5.712585 1.096457 4.682424 4.682422 5.005992 2.507410 2.507415 5.458438 6.643122 6.108937 5.458560 6.643190 6.108927 6.642968 6.108644 5.458079 5.458982 6.643404 6.109095 0.000000 1.2484635 0.6073748 0.4982856 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 5886 NPrTT= 29226 LenC2= 5634 LenP2D= 19161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.42D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -467.102272777872 -467.211855878373 -0.109583100501 -467.411301437825 -0.199445559452 -467.408840556017 0.002460881808 -467.416694539903 -0.007853983885 -467.416890700487 -0.000196160584 -467.416899637570 -0.000008937083 -467.416900976039 -0.000001338469 -467.416850461256 0.000050514782 -467.416850864071 -0.000000402815 -467.416850857537 0.000000006534 -467.416850871450 -0.000000013913 -467.416850871732 -0.000000000283 -467.416850871799 -0.000000000067 -467.416850871801 -0.000000000001 -467.416850872 15 4.655114203929e+02 -2.479109644639e+03 8.485389622426e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.16600044e-05 1.15151625e-01 6.33647556e-04 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 6 6 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 -0.016719529 0.011674355 -0.000012359 0.016666322 0.011705782 -0.000001204 -0.008091707 0.005280777 0.000041102 0.008068163 0.005306250 0.000007058 0.000080915 0.000350023 -0.000022254 -0.002709852 -0.010624043 -0.000009208 0.002749103 -0.010623961 0.000004777 -0.000749056 -0.001891369 -0.002496348 -0.000734507 -0.001965090 0.002549628 0.000646200 -0.001929994 -0.002472527 0.000671031 -0.001959462 0.002523791 0.000002579 -0.010634472 0.000002161 -0.003806100 -0.005834124 0.000006716 0.003802699 -0.005842123 0.000007900 -0.000000048 0.006330274 -0.000002039 -0.007241366 -0.001080348 0.000005303 0.007212008 -0.001085491 -0.000000539 0.000893544 -0.002979245 -0.005675258 -0.006105875 0.003352231 0.000179413 0.005101831 0.004579619 0.000197498 0.000885164 -0.002951110 0.005622330 -0.006127612 0.003351155 -0.000177999 0.005132526 0.004608219 -0.000222602 0.006163112 0.003364905 0.000170143 -0.005095264 0.004572908 0.000201287 -0.000873573 -0.002978504 -0.005669489 -0.000890481 -0.002965172 0.005648858 0.006171526 0.003379751 -0.000176225 -0.005102118 0.004587140 -0.000228352 0.000000365 -0.007098879 -0.000001561 0.016719529 0.005009846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -467.422801349181 -467.423791299953 -0.000989950772 -467.423786865828 0.000004434125 -467.423793754016 -0.000006888187 -467.423717265525 0.000076488490 -467.423717483300 -0.000000217775 -467.423717484677 -0.000000001377 -467.423717659175 -0.000000174499 -467.423717661506 -0.000000002331 -467.423717661605 -0.000000000099 -467.423717661640 -0.000000000035 -467.423717661639 0.000000000001 -467.423717662 12 4.647555329164e+02 -2.457387320359e+03 8.381370598665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -9.903993 -9.903986 -9.903228 -9.903225 -9.897461 -9.893656 -9.893641 -9.891433 -9.880012 -9.880012 -9.880002 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-0.84014 -0.97044 0.15324 -0.00088 -0.00001 -0.00024 0.24983 -0.00005 -1.79300 0.00028 0.00072 -0.15602 0.49006 -0.00849 0.00092 1.99142 -0.00105 -0.00285 -2.15009 -0.00032 -0.77476 0.00321 0.00251 -0.00004 -0.51446 -0.00073 2.97520 -1.69762 -0.04488 -0.08037 0.00000 0.00001 -0.09846 -0.00001 0.00000 -0.00001 -0.03218 0.00000 0.11209 -0.04623 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.17432 0.81407 0.72129 0.61958 0.87859 0.88727 0.85177 0.14660 0.11692 0.03839 1.17432 0.81407 0.72129 0.61958 0.87858 0.88728 0.85176 0.14659 0.11693 0.03840 1.17443 0.81392 0.75672 0.40035 0.90765 0.91585 0.74901 -0.20190 -0.26889 0.20314 1.17443 0.81392 0.75672 0.40035 0.90765 0.91585 0.74901 -0.20189 -0.26890 0.20314 1.17433 0.81385 0.74511 0.58032 0.91861 0.93155 0.77712 0.09866 0.27305 0.25562 1.17439 0.81404 0.75001 0.57055 0.92801 0.91501 0.76973 0.19748 0.10370 0.26338 1.17439 0.81404 0.75001 0.57055 0.92801 0.91501 0.76973 0.19747 0.10371 0.26338 1.17428 0.81433 0.72665 0.69059 0.91754 0.89733 0.88111 0.21533 0.20725 0.16872 1.17428 0.81433 0.72665 0.69059 0.91754 0.89729 0.88115 0.21532 0.20717 0.16879 1.17428 0.81433 0.72665 0.69059 0.91754 0.89735 0.88109 0.21532 0.20728 0.16868 1.17428 0.81433 0.72665 0.69060 0.91754 0.89727 0.88117 0.21532 0.20714 0.16883 1.17442 0.81412 0.75513 0.51588 0.91521 0.93605 0.75202 -0.04969 0.14678 0.25051 0.51793 0.27585 0.51793 0.27584 0.51745 0.25510 0.51660 0.24950 0.51660 0.24950 0.51075 0.26204 0.51101 0.27843 0.51149 0.27801 0.51075 0.26204 0.51101 0.27843 0.51149 0.27801 0.51101 0.27843 0.51149 0.27801 0.51075 0.26204 0.51075 0.26204 0.51101 0.27843 0.51149 0.27801 0.51664 0.26226 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 C C 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 -0.248794 -0.248801 0.549726 0.549731 -0.568224 -0.486302 -0.486301 -0.693122 -0.693125 -0.693110 -0.693134 -0.210419 0.206229 0.206231 0.227454 0.233901 0.233899 0.227207 0.210559 0.210497 0.227208 0.210557 0.210500 0.210556 0.210506 0.227205 0.227208 0.210558 0.210496 0.221104 0.00000 -2.38511893e-07 1.34378559e-01 -5.44604535e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.3416 -0.0001 0.3416 -68.6794 -71.4566 -78.7180 -0.0001 0.0008 -0.0020 4.2719 1.4947 -5.7666 -0.0001 0.0008 -0.0020 -0.0059 -36.1845 -0.0407 -0.0019 -10.7868 -0.0092 -0.0019 -5.8064 -0.0094 -0.0003 -2076.2858 -888.8498 -433.8784 0.0203 -0.0055 0.0212 0.0067 -0.0149 0.0665 -499.6225 -442.3796 -249.4603 0.0086 -0.0037 0.0059 0 -467.4237177 3.008E-9 3.207E-4 3.1760671,1.1112727,-4.2873397,-0.0000444,0.0005905,-0.0014541 C01 [X(C12H18)] -0.0000002 0.1343786 -0.0000545 @ -0.000957075 0.001071328 -0.000001860 0.000960509 0.001074539 0.000001974 0.001019143 -0.000266293 -0.000000971 -0.001023624 -0.000269671 -0.000001256 0.000001715 -0.000753003 -0.000001241 0.000513634 -0.000246236 -0.000000189 -0.000511135 -0.000243163 -0.000000748 -0.000159746 -0.000240305 -0.000167669 -0.000160767 -0.000239804 0.000170297 0.000155319 -0.000240741 -0.000165500 0.000158754 -0.000242814 0.000167847 -0.000000764 0.000493677 0.000000228 0.000340649 0.000023744 -0.000000409 -0.000339585 0.000023588 -0.000000513 -0.000000470 -0.000053011 0.000002120 -0.000017684 0.000172124 0.000001044 0.000017176 0.000171323 0.000000687 0.000032085 0.000117807 0.000199363 0.000150649 0.000022009 -0.000062644 -0.000113515 -0.000231600 0.000139905 0.000031895 0.000117503 -0.000199496 0.000150499 0.000022827 0.000063079 -0.000114088 -0.000232015 -0.000141568 -0.000149504 0.000021746 -0.000064094 0.000114741 -0.000230991 0.000140071 -0.000031176 0.000117445 0.000198550 -0.000031690 0.000118105 -0.000200044 -0.000150605 0.000022799 0.000063267 0.000114700 -0.000230809 -0.000140687 -0.000000040 0.000129891 0.000000456 144.1284 AuxInfo=1/0/N:8,9,10,11,12,6,7,5,1,2,3,4/E:(1,2,3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30CCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s4;s1;s1;s2;s2;s6s7;s1;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000007450 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:8,9,10,11,12,6,7,5,1,2,3,4/E:(1,2,3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30CCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s4;s1;s1;s2;s2;s6s7;s1;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26672.inp" -scrdir="/scratch/" chk=000007450-Freq.chk nprocshared=8 mem=21GB #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 000007450 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 12 12 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 12.0000000 12.0000000 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 0 0 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 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| 0.001074 0.000321 0.006057 0.002681 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.306602e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.0710056433 156 360 156 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:8,9,10,11,12,6,7,5,1,2,3,4/E:(1,2,3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30CCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s4;s1;s1;s2;s2;s6s7;s1;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.132508 0.000000 1.530277 3.882218 0.000000 3.882223 1.530271 2.480249 0.000000 2.567365 2.567364 1.418246 1.418249 0.000000 2.561286 4.374048 1.418331 2.843777 2.436562 0.000000 4.374051 2.561285 2.843774 1.418334 2.436564 2.449509 0.000000 1.553088 5.517220 2.552677 4.478888 3.158634 3.633781 5.155659 0.000000 1.553086 5.517024 2.552663 4.478739 3.158523 3.633839 5.155571 2.553408 0.000000 5.517384 1.553091 4.478950 2.552660 3.158767 5.155594 3.633614 5.460983 6.028374 0.000000 5.516866 1.553092 4.478678 2.552682 3.158396 5.155643 3.634019 6.027833 5.460215 2.553409 0.000000 3.862676 3.862674 2.458965 2.458968 2.811474 1.413220 1.413218 4.815799 4.815810 4.815639 4.815980 0.000000 1.109350 5.998290 2.145103 4.625323 3.451394 2.592755 4.827670 2.162115 2.162108 6.453506 6.453063 4.004132 0.000000 5.998290 1.109348 4.625318 2.145098 3.451392 4.827668 2.592754 6.453464 6.453097 2.162118 2.162112 4.004131 6.770341 0.000000 2.762484 2.762477 2.174484 2.174481 1.098061 3.430516 3.430515 3.018020 3.017905 3.018307 3.017608 3.909535 3.820413 3.820406 0.000000 2.761400 5.471467 2.179695 3.941196 3.433434 1.097427 3.442769 3.862167 3.862311 6.217273 6.217329 2.178984 2.325544 5.902512 4.339488 0.000000 5.471469 2.761391 3.941193 2.179690 3.433432 3.442772 1.097426 6.217347 6.217244 3.861916 3.862560 2.178988 5.902514 2.325535 4.339481 4.347126 0.000000 2.207842 5.667016 2.799097 4.582458 3.457282 3.574147 5.076949 1.105305 3.523256 5.495954 6.433573 4.658979 2.518255 6.502031 3.526494 3.735366 6.084862 0.000000 2.200119 6.555679 3.510940 5.545806 4.187594 4.525004 6.219048 1.106401 2.784498 6.465493 6.951408 5.795396 2.499017 7.520114 3.944603 4.568930 7.292194 1.792907 0.000000 2.207985 4.988946 2.846668 4.216094 2.924306 4.121482 5.151574 1.106416 2.831076 4.745632 5.413341 5.115187 3.096327 5.999114 2.442353 4.587233 6.163986 1.786628 1.787900 0.000000 2.207838 5.666773 2.799114 4.582284 3.457177 3.574271 5.076860 3.523253 1.105305 6.434017 5.495332 4.659039 2.518206 6.501490 3.526398 3.735618 6.084748 4.383014 3.797647 3.853429 0.000000 2.200112 6.555484 3.510928 5.545669 4.187486 4.525069 6.218975 2.784453 1.106399 6.952002 6.464630 5.795421 2.499038 7.519775 3.944471 4.569085 7.292106 3.797637 2.557047 3.161774 1.792905 0.000000 2.207993 4.988665 2.846620 4.215872 2.924136 4.121490 5.151419 2.831135 1.106417 5.413926 4.744664 5.115139 3.096329 5.998642 2.442178 4.587323 6.163810 3.853456 3.161920 2.659583 1.786622 1.787906 0.000000 6.555781 2.200119 5.545836 3.510927 4.187667 6.218995 4.524895 6.465389 6.951884 1.106399 2.784446 5.795284 7.520122 2.499058 3.944769 7.292132 4.568761 6.530789 7.430494 5.672140 7.338734 7.858011 6.242717 0.000000 4.989055 2.207979 4.216080 2.846593 2.924382 5.151417 4.121261 4.745423 5.414027 1.106418 2.831113 5.114948 5.999075 3.096324 2.442670 6.163817 4.586959 4.887432 5.672085 3.899641 5.962191 6.242941 4.720384 1.787907 0.000000 5.667365 2.207844 4.582631 2.799109 3.457552 5.076894 3.573876 5.496346 6.434251 1.105305 3.523257 4.658733 6.502176 2.518227 3.526985 6.084790 3.734925 5.307829 6.531267 4.888182 6.883435 7.339124 5.962286 1.792918 1.786622 0.000000 5.666561 2.207842 4.582228 2.799169 3.457019 5.077022 3.574596 6.433460 5.495081 3.523255 1.105307 4.659363 6.501482 2.518188 3.526011 6.084933 3.736059 6.882864 7.338206 5.961431 5.306676 6.529886 4.886636 3.797594 3.853467 4.383015 0.000000 6.555330 2.200116 5.545607 3.510941 4.187375 6.219036 4.525230 6.951438 6.464675 2.784422 1.106399 5.795575 7.519730 2.499064 3.944212 7.292180 4.569321 7.338385 7.857511 6.242240 6.530189 7.429674 5.671247 2.556956 3.161794 3.797592 1.792910 0.000000 4.988436 2.207989 4.215755 2.846600 2.923949 5.151440 4.121612 5.413157 4.744744 2.831153 1.106414 5.115254 5.998553 3.096325 2.441767 6.163844 4.587505 5.961335 6.242043 4.719385 4.887098 5.671260 3.898759 3.161877 2.659645 3.853486 1.786622 1.787907 0.000000 4.738497 4.738495 3.450368 3.450371 3.907930 2.178446 2.178445 5.712308 5.712359 5.712092 5.712585 1.096456 4.682424 4.682423 5.005991 2.507409 2.507415 5.458437 6.643122 6.108937 5.458560 6.643190 6.108926 6.642968 6.108644 5.458079 5.458983 6.643404 6.109095 0.000000 C12H18 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 0 144.1284 AuxInfo=1/0/N:8,9,10,11,12,6,7,5,1,2,3,4/E:(1,2,3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30CCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s4;s1;s1;s2;s2;s6s7;s1;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2484634 0.6073748 0.4982856 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= 5886 NPrTT= 29226 LenC2= 5634 LenP2D= 19161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.42D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -467.131762137293 -467.233485790697 -0.101723653403 -467.420092888923 -0.186607098226 -467.416901578283 0.003191310640 -467.423591450639 -0.006689872356 -467.423786106424 -0.000194655785 -467.423792665853 -0.000006559429 -467.423717241980 0.000075423874 -467.423717520955 -0.000000278976 -467.423717570584 -0.000000049629 -467.423717651830 -0.000000081246 -467.423717658556 -0.000000006725 -467.423717659346 -0.000000000790 -467.423717659375 -0.000000000028 -467.423717659390 -0.000000000015 -467.423717659 15 4.647555318265e+02 -2.457387316870e+03 8.381370617411e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017315. IVT= 94066 IEndB= 94066 NGot= 2818572288 MDV= 2743489842 LenX= 2743489842 LenY= 2743465065 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931964. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.37D-15 1.08D-09 XBig12= 2.24D+02 8.76D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.37D-15 1.08D-09 XBig12= 5.33D+01 1.74D+00. 90 vectors produced by pass 2 Test12= 5.37D-15 1.08D-09 XBig12= 1.15D-01 5.33D-02. 90 vectors produced by pass 3 Test12= 5.37D-15 1.08D-09 XBig12= 1.59D-05 9.95D-04. 44 vectors produced by pass 4 Test12= 5.37D-15 1.08D-09 XBig12= 3.63D-09 8.76D-06. 4 vectors produced by pass 5 Test12= 5.37D-15 1.08D-09 XBig12= 7.60D-14 3.49D-08. 1 vectors produced by pass 6 Test12= 5.37D-15 1.08D-09 XBig12= 1.08D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 409 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.076 0.000 135.417 0.001 0.002 92.335 260.214 -0.001 252.313 0.007 0.010 136.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT987.900S 2017-04-14T22:15:51.000+02:00 -9.90399 -9.90399 -9.90323 -9.90322 -9.89746 -9.89366 -9.89364 -9.89143 -9.88001 -9.88001 -9.88000 -9.88000 -0.77424 -0.72898 -0.70760 -0.65393 -0.64953 -0.60929 -0.60905 -0.55771 -0.54631 -0.50514 -0.49045 -0.44316 -0.41351 -0.40380 -0.38836 -0.38178 -0.36867 -0.36508 -0.36423 -0.35728 -0.33561 -0.33226 -0.32573 -0.32288 -0.30776 -0.29503 -0.29390 -0.28543 -0.28312 -0.27034 -0.26990 -0.21075 -0.20647 -0.03036 -0.02397 0.08272 0.09870 0.09872 0.10804 0.10881 0.11300 0.12049 0.12154 0.13506 0.14132 0.14791 0.15038 0.16199 0.16846 0.17024 0.18023 0.18593 0.19278 0.19424 0.19910 0.20005 0.20204 0.21938 0.22539 0.22724 0.23754 0.24019 0.24998 0.26924 0.27720 0.28377 0.29500 0.29851 0.30844 0.31016 0.32406 0.33103 0.33847 0.34968 0.35900 0.36326 0.36963 0.37770 0.39200 0.40123 0.41587 0.42776 0.43159 0.43449 0.43651 0.44548 0.45773 0.48845 0.50348 0.51275 0.52450 0.54866 0.55381 0.57649 0.59823 0.60065 0.63607 0.67543 0.67623 0.67821 0.72614 0.75111 0.85150 0.87618 0.89464 0.93271 0.94223 0.94626 0.95212 0.96244 1.02473 1.05179 1.06384 1.07677 1.09170 1.09347 1.09347 1.12524 1.12547 1.12741 1.13864 1.13874 1.17580 1.19775 1.22856 1.23369 1.24422 1.26429 1.29695 1.40039 1.40327 1.52802 22.33856 22.54502 22.54773 22.59996 22.61089 22.62720 22.62816 22.68335 22.68788 22.70132 22.73986 22.81190 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 C C 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 -0.248794 -0.248800 0.549726 0.549731 -0.568224 -0.486301 -0.486301 -0.693122 -0.693125 -0.693111 -0.693134 -0.210420 0.206229 0.206230 0.227454 0.233900 0.233900 0.227207 0.210559 0.210498 0.227208 0.210557 0.210500 0.210556 0.210507 0.227205 0.227208 0.210558 0.210496 0.221105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C -0.042565 -0.042570 0.549726 0.549731 -0.340771 -0.252401 -0.252402 -0.044859 -0.044860 -0.044842 -0.044873 0.010685 0.00000 5.10004617e-06 1.34378894e-01 2.78582904e-05 1.53076383e+02 -2.17679258e-04 1.35416796e+02 1.39264645e-03 1.90472470e-03 9.23349663e+01 -16.0150 -10.3062 -8.7488 -0.0007 -0.0005 0.0004 20.4148 39.6362 95.7566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1322 39.4654 95.6313 123.7702 147.1880 222.8265 223.5760 230.5636 257.0261 278.6175 297.6478 298.8711 306.8016 330.5878 452.0273 461.8251 477.2747 545.9633 561.6331 636.1478 685.3342 714.7289 809.1097 818.8358 884.1197 906.5809 908.6275 915.3728 917.9757 918.6201 952.8577 953.4314 979.6263 988.6224 1053.6067 1084.0567 1085.5417 1111.7932 1112.0581 1130.9112 1159.4275 1180.4557 1195.1828 1245.5370 1277.2494 1305.5759 1306.1006 1333.7851 1343.3579 1372.6113 1373.2601 1384.3816 1391.5100 1392.1226 1442.6076 1465.0761 1465.7205 1467.5508 1470.1876 1471.7310 1477.2917 1477.7764 1489.5182 1489.6775 1593.6625 1612.3693 2969.4646 2969.7005 2972.1100 2972.5186 2975.4175 2975.7529 3061.8230 3062.1466 3068.8173 3069.4898 3072.6677 3072.8863 3077.0488 3077.1515 3105.9487 3109.6418 3119.0696 3145.4078 2.5914 2.8935 3.0165 2.9891 3.0458 1.0420 1.0287 1.4577 1.0432 1.6096 3.1183 2.7424 2.6165 3.2892 2.8471 3.0013 2.9271 2.8012 3.0085 4.4371 4.7901 1.7458 1.5569 2.9502 2.5809 1.3006 1.5620 1.1853 2.2847 1.2401 1.4719 1.4642 1.3514 5.9985 1.5310 1.4466 1.9153 2.5585 2.5742 1.8550 1.8102 1.1123 1.7224 1.8062 1.4398 1.3198 1.3212 2.2979 1.5735 1.1942 1.1937 2.4823 1.2118 1.4109 2.3046 1.0463 1.0462 1.0496 1.0500 1.9178 1.0501 1.0482 1.0712 1.2244 6.0141 6.0620 1.0346 1.0346 1.0353 1.0357 1.0839 1.0834 1.1000 1.1000 1.0993 1.0991 1.1004 1.1004 1.0996 1.0995 1.0890 1.0861 1.0916 1.0990 0.0003 0.0027 0.0163 0.0270 0.0389 0.0305 0.0303 0.0457 0.0406 0.0736 0.1628 0.1443 0.1451 0.2118 0.3428 0.3772 0.3928 0.4919 0.5591 1.0580 1.3256 0.5255 0.6005 1.1655 1.1886 0.6298 0.7598 0.5851 1.1343 0.6166 0.7874 0.7842 0.7641 3.4542 1.0013 1.0016 1.3298 1.8633 1.8757 1.3978 1.4337 0.9132 1.4497 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