Gaussian 09 GINC-KIMIK2066 CBGUSER 000102845 EM64L-G09RevD.01 30-Jul-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 136.1064 0 1 AuxInfo=1/0/N:7,10,11,9,4,6,3,8,5,2,1/E:(2,3)/CRV:6.3,8.3,9.3,11.1/rA:29O1CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6;s5;s8;s8;s2;s3;s3;s4;s4;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18128.inp" -scrdir="/scratch/" chk=000102845.chk nprocshared=4 mem=3GB #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 000102845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 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 15.9949146 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 5 3 4 5 12 6 13 14 7 15 16 9 8 17 18 19 20 10 11 21 22 23 24 25 26 27 28 29 1.2311 1.5396 1.5378 1.5283 1.0974 1.5052 1.0957 1.0984 1.5235 1.097 1.0967 1.5067 1.3465 1.0895 1.0946 1.0947 1.0942 1.5024 1.5058 1.0935 1.0926 1.0927 1.095 1.0947 1.0946 1.0951 1.092 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 13 2 2 2 7 7 15 1 1 2 3 3 8 4 4 4 18 18 19 6 6 10 5 5 5 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 2 9 9 8 17 17 18 19 20 19 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.4816 109.8023 109.2505 109.986 108.8031 108.4781 112.3172 110.4451 110.0585 110.9892 107.5838 105.1611 112.7619 110.4093 109.2747 108.7708 108.4888 106.9505 122.0797 121.1045 116.8156 128.1657 114.5821 117.2518 110.9926 110.0071 111.6248 107.9915 108.4542 107.6381 125.4034 120.3214 114.2729 109.6717 109.703 109.6331 108.824 108.791 110.1983 111.529 110.4753 110.4034 107.7925 107.8082 108.7266 109.911 114.602 109.8042 107.8303 108.0763 106.3755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 4 4 12 12 2 2 13 13 14 14 2 2 2 15 15 15 16 16 16 1 1 1 2 2 2 3 3 17 17 6 6 6 11 11 11 6 6 6 10 10 10 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 9 1 9 1 9 8 17 8 17 8 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 10 11 10 11 24 25 26 24 25 26 27 28 29 27 28 29 179.4934 55.0043 -60.6701 -59.0214 176.4895 60.815 59.8312 -64.658 179.6676 -176.4252 61.6739 -55.6914 62.1984 -59.7024 -177.0678 -56.4935 -178.3944 64.2403 -60.4726 119.3937 61.309 -118.8246 -179.7995 0.0668 -89.9722 89.7937 34.2157 -146.0184 148.7622 -31.4719 56.3939 175.8527 -64.7264 179.2151 -61.3261 58.0948 -64.788 54.6708 174.0917 -0.5796 118.8921 -119.968 179.5526 -60.9757 60.1642 179.9998 0.587 0.2393 -179.1735 0.9282 -118.9357 120.764 -179.6278 60.5082 -59.792 -112.9777 8.6253 128.2592 67.5473 -170.8497 -51.2158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5016 LenP2D= 17184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.79D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00238 0.00270 0.00317 0.00454 0.00612 0.00695 0.00731 0.01323 0.01596 0.02678 0.02858 0.03479 0.03949 0.04144 0.04556 0.04837 0.05296 0.05483 0.05538 0.05595 0.06843 0.06925 0.07017 0.07070 0.07282 0.07336 0.08377 0.09320 0.12282 0.12955 0.15482 0.15673 0.15994 0.16000 0.16000 0.16000 0.16002 0.16008 0.16025 0.16049 0.16062 0.16101 0.16233 0.16487 0.17947 0.20804 0.21884 0.23132 0.24109 0.25042 0.25194 0.26262 0.27614 0.28543 0.30176 0.30461 0.31568 0.31988 0.32223 0.33270 0.33858 0.33987 0.34026 0.34081 0.34136 0.34199 0.34240 0.34256 0.34272 0.34289 0.34299 0.34346 0.34376 0.34426 0.34512 0.34812 0.35064 0.38421 0.58031 0.85497 RFO step: Lambda=-1.06305998D-07. 1 2 3 0.00194990 0.00000191 0.00000000 0.00000163 0.00000015 0.00000015 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 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 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 2.38483 2.96998 2.93367 2.91096 2.09455 2.86435 2.08975 2.09415 2.91774 2.09181 2.09437 2.87297 2.58059 2.08154 2.09154 2.08850 2.08949 2.87438 2.87053 2.08137 2.09223 2.09280 2.08604 2.09476 2.09448 2.09419 2.08243 2.09454 1.92591 1.90274 1.88881 1.93153 1.91459 1.89952 1.99742 1.87597 1.86604 1.94093 1.90898 1.86882 1.98190 1.88541 1.89341 1.91470 1.91361 1.87140 2.10558 2.12850 2.04895 2.22833 2.00799 2.04685 1.94353 1.93603 1.94107 1.87969 1.88655 1.87416 2.10899 2.17399 2.00019 1.93612 1.91377 1.91755 1.92113 1.91246 1.86137 1.95219 1.93995 1.93648 1.88804 1.88483 1.85874 1.93015 1.97587 1.92879 1.88481 1.85776 1.88180 3.12865 0.96372 -1.03786 -1.02984 3.08842 1.08683 1.03363 -1.13130 -3.13289 -3.02262 1.13274 -0.89043 1.15299 -0.97483 -2.99800 -0.94320 -3.07102 1.18900 -1.22702 1.89609 0.89426 -2.26582 2.99944 -0.16064 -1.79198 1.35642 0.33787 -2.79691 2.39835 -0.73644 1.01525 3.10848 -1.09009 3.12670 -1.06326 1.02136 -1.10570 0.98752 3.07215 0.04488 2.17047 -2.07235 -3.07796 -0.95238 1.08799 -3.13088 0.00609 0.00377 3.14074 -0.00800 -2.12043 2.09791 3.13778 1.02535 -1.03950 -2.11899 -0.00124 2.11162 1.01824 3.13599 -1.03434 0.00005 -0.00006 0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00011 0.00004 0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00049 0.00022 0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00011 -0.00002 0.00003 0.00005 0.00002 0.00001 -0.00004 0.00007 0.00008 0.00025 -0.00032 -0.00006 -0.00001 -0.00058 0.00020 -0.00002 0.00013 0.00008 0.00023 0.00019 -0.00008 -0.00013 0.00005 0.00000 -0.00004 -0.00006 0.00005 0.00002 -0.00006 0.00001 0.00005 -0.00001 -0.00011 0.00005 0.00001 0.00001 0.00005 -0.00016 0.00014 0.00002 0.00006 0.00019 -0.00037 0.00019 -0.00011 0.00002 0.00001 0.00003 0.00004 0.00001 0.00004 -0.00013 -0.00015 -0.00005 0.00005 -0.00002 0.00002 0.00016 -0.00021 -0.00013 -0.00049 -0.00050 -0.00043 -0.00078 -0.00033 -0.00026 -0.00061 -0.00056 -0.00068 -0.00053 -0.00051 -0.00063 -0.00047 -0.00025 -0.00037 -0.00022 0.00095 0.00131 0.00090 0.00125 0.00062 0.00097 -0.00059 -0.00120 -0.00065 -0.00126 -0.00024 -0.00085 -0.00055 -0.00062 -0.00059 -0.00049 -0.00056 -0.00053 -0.00051 -0.00058 -0.00055 0.00141 0.00182 0.00174 0.00105 0.00147 0.00139 -0.00025 -0.00030 0.00037 0.00032 -0.00041 -0.00044 -0.00032 -0.00037 -0.00040 -0.00028 0.00010 -0.00006 0.00014 0.00006 -0.00011 0.00010 0.00006 0.00014 0.00012 -0.00002 0.00000 0.00009 -0.00005 -0.00004 -0.00009 -0.00002 0.00000 -0.00014 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00007 -0.00012 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00017 0.00005 -0.00004 -0.00015 -0.00004 0.00001 -0.00017 0.00011 0.00019 0.00000 0.00002 -0.00014 -0.00015 -0.00009 0.00003 0.00007 0.00010 0.00006 -0.00015 0.00000 0.00015 0.00007 -0.00003 -0.00004 0.00000 0.00006 0.00005 -0.00002 -0.00006 -0.00003 -0.00008 0.00006 0.00003 0.00005 0.00015 0.00001 0.00007 -0.00011 -0.00017 -0.00004 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00009 0.00006 -0.00006 0.00002 -0.00003 -0.00009 0.00110 0.00113 0.00115 0.00105 0.00109 0.00110 0.00107 0.00110 0.00112 -0.00044 -0.00036 -0.00040 -0.00051 -0.00044 -0.00047 -0.00041 -0.00034 -0.00037 0.00002 0.00006 0.00016 0.00021 0.00003 0.00008 -0.00084 -0.00053 -0.00083 -0.00052 -0.00099 -0.00068 0.00005 0.00006 0.00010 -0.00012 -0.00011 -0.00008 0.00006 0.00007 0.00010 0.00064 0.00086 0.00074 0.00059 0.00081 0.00070 -0.00009 -0.00011 -0.00040 -0.00043 -0.00003 -0.00007 -0.00009 -0.00001 -0.00005 -0.00007 0.00028 0.00042 0.00030 0.00026 0.00040 0.00028 0.00008 -0.00035 0.00034 0.00003 0.00000 0.00008 -0.00005 -0.00002 -0.00014 0.00002 0.00001 -0.00016 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00010 -0.00013 -0.00004 -0.00004 0.00014 -0.00002 0.00003 0.00003 0.00002 0.00001 -0.00002 0.00024 0.00013 0.00020 -0.00047 -0.00009 0.00000 -0.00075 0.00031 0.00017 0.00013 0.00010 0.00009 0.00004 -0.00018 -0.00011 0.00012 0.00010 0.00002 -0.00021 0.00005 0.00017 0.00001 -0.00002 0.00001 -0.00001 -0.00005 0.00010 -0.00001 -0.00005 0.00002 -0.00024 0.00019 0.00005 0.00012 0.00034 -0.00036 0.00026 -0.00022 -0.00015 -0.00004 0.00006 0.00002 0.00004 0.00003 -0.00012 -0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00007 0.00089 0.00100 0.00066 0.00055 0.00066 0.00032 0.00073 0.00084 0.00051 -0.00100 -0.00105 -0.00093 -0.00102 -0.00107 -0.00095 -0.00066 -0.00071 -0.00059 0.00097 0.00137 0.00106 0.00146 0.00066 0.00106 -0.00143 -0.00173 -0.00148 -0.00178 -0.00123 -0.00152 -0.00049 -0.00055 -0.00049 -0.00061 -0.00067 -0.00061 -0.00045 -0.00051 -0.00045 0.00205 0.00268 0.00248 0.00165 0.00228 0.00208 -0.00034 -0.00041 -0.00004 -0.00010 -0.00044 -0.00051 -0.00041 -0.00038 -0.00045 -0.00035 0.00038 0.00036 0.00045 0.00032 0.00030 0.00038 2.38491 2.96963 2.93401 2.91099 2.09456 2.86443 2.08970 2.09413 2.91760 2.09184 2.09438 2.87282 2.58056 2.08154 2.09154 2.08850 2.08951 2.87448 2.87040 2.08133 2.09219 2.09294 2.08602 2.09479 2.09452 2.09421 2.08244 2.09452 1.92615 1.90287 1.88901 1.93106 1.91450 1.89952 1.99667 1.87627 1.86621 1.94106 1.90908 1.86891 1.98194 1.88523 1.89330 1.91482 1.91371 1.87142 2.10537 2.12855 2.04912 2.22834 2.00798 2.04686 1.94351 1.93598 1.94117 1.87968 1.88650 1.87418 2.10875 2.17418 2.00025 1.93624 1.91411 1.91719 1.92139 1.91224 1.86122 1.95216 1.94001 1.93650 1.88809 1.88487 1.85862 1.93010 1.97588 1.92877 1.88481 1.85775 1.88186 3.12954 0.96472 -1.03720 -1.02929 3.08908 1.08716 1.03436 -1.13046 -3.13238 -3.02363 1.13169 -0.89135 1.15197 -0.97590 -2.99894 -0.94386 -3.07172 1.18841 -1.22605 1.89746 0.89532 -2.26435 3.00010 -0.15958 -1.79341 1.35470 0.33639 -2.79869 2.39712 -0.73796 1.01476 3.10793 -1.09058 3.12609 -1.06392 1.02076 -1.10615 0.98701 3.07169 0.04693 2.17315 -2.06986 -3.07632 -0.95010 1.09007 -3.13122 0.00568 0.00374 3.14064 -0.00844 -2.12094 2.09750 3.13740 1.02490 -1.03985 -2.11860 -0.00088 2.11206 1.01856 3.13628 -1.03396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000019 0.007029 0.001950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.192091e-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 1 2 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 5 3 4 5 12 6 13 14 7 15 16 9 8 17 18 19 20 10 11 21 22 23 24 25 26 27 28 29 1.262 1.5716 1.5524 1.5404 1.1084 1.5157 1.1058 1.1082 1.544 1.1069 1.1083 1.5203 1.3656 1.1015 1.1068 1.1052 1.1057 1.5211 1.519 1.1014 1.1072 1.1075 1.1039 1.1085 1.1084 1.1082 1.102 1.1084 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 4 5 2 2 2 6 6 13 2 2 2 7 7 15 1 1 2 3 3 8 4 4 4 18 18 19 6 6 10 5 5 5 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 2 9 9 8 17 17 18 19 20 19 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.3463 109.0191 108.2209 110.6684 109.6982 108.8347 114.444 107.4849 106.9161 111.2071 109.3766 107.0758 113.5545 108.026 108.4842 109.7042 109.642 107.2232 120.6408 121.954 117.3964 127.6736 115.0496 117.2757 111.356 110.9263 111.2149 107.6983 108.0914 107.3815 120.8365 124.5603 114.6027 110.9314 109.6507 109.8675 110.0724 109.5759 106.6488 111.8524 111.1511 110.9522 108.1769 107.9929 106.4979 110.5893 113.2089 110.5113 107.9916 106.4419 107.8189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 4 4 12 12 2 2 13 13 14 14 2 2 2 15 15 15 16 16 16 1 1 1 2 2 2 3 3 17 17 6 6 6 11 11 11 6 6 6 10 10 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 9 1 9 1 9 8 17 8 17 8 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 10 11 10 11 24 25 26 24 25 26 27 28 29 27 28 179.2586 55.2172 -59.4652 -59.0052 176.9534 62.271 59.2226 -64.8189 -179.5012 -173.1835 64.9014 -51.0176 66.0614 -55.8536 -171.7727 -54.0412 -175.9563 68.1247 -70.3032 108.6377 51.2374 -129.8217 171.8554 -9.2038 -102.6728 77.7174 19.3586 -160.2513 137.415 -42.1948 58.1698 178.1027 -62.4573 179.147 -60.9201 58.5199 -63.3519 56.581 176.021 2.5717 124.3586 -118.7367 -176.3543 -54.5675 62.3373 -179.386 0.349 0.2163 179.9513 -0.4583 -121.4917 120.2012 179.7816 58.7483 -59.5588 -121.409 -0.0711 120.9868 58.3407 179.6787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:7,10,11,9,4,6,3,8,5,2,1/E:(2,3)/CRV:6.3,8.3,9.3,11.1/rA:29O1CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6;s5;s8;s8;s2;s3;s3;s4;s4;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418690 0.000000 3.001202 1.539553 0.000000 3.010224 1.537830 2.528241 0.000000 1.231117 1.528338 2.510037 2.511449 0.000000 3.507064 2.529014 1.505228 3.878753 2.976002 0.000000 3.589183 2.549267 3.899379 1.523465 3.028999 5.075871 0.000000 4.713326 3.418368 2.565860 4.781721 3.992897 1.346500 5.869454 0.000000 2.387925 2.585243 3.642649 3.639149 1.506673 3.661248 3.691673 4.316290 0.000000 5.658040 4.749580 3.962603 6.192968 5.017283 2.532604 7.200840 1.502371 5.048066 0.000000 5.576726 3.694889 3.039086 4.806274 4.677814 2.475408 5.805249 1.505782 4.973081 2.526744 0.000000 3.277761 1.097393 2.165305 2.158026 2.145515 2.770889 2.756205 3.239944 2.573838 4.524047 3.212476 0.000000 4.004054 2.179263 1.095672 2.736126 3.467364 2.155852 4.152464 2.797792 4.543400 4.271604 2.773443 2.536519 0.000000 2.773049 2.176358 1.098351 2.776259 2.758588 2.114473 4.214390 3.352101 4.112393 4.606668 4.005647 3.076560 1.742513 0.000000 2.778928 2.178256 2.788713 1.096960 2.756263 4.189970 2.144711 5.282538 4.103118 6.662250 5.501262 3.072908 3.085969 2.585787 0.000000 4.009284 2.163588 2.723075 1.096698 3.460010 4.132766 2.140880 4.862017 4.528179 6.345115 4.594662 2.508907 2.471826 3.066513 1.762824 0.000000 3.230727 3.076858 2.194788 4.419803 3.006165 1.089486 5.567157 2.084112 3.651813 2.727792 3.454590 3.493983 3.039021 2.356621 4.539227 4.856173 0.000000 4.212215 2.784617 4.192838 2.171129 3.380652 5.201477 1.094566 5.768580 3.676579 7.051609 5.517364 2.539721 4.362464 4.747554 3.064642 2.518622 5.805123 0.000000 4.422296 3.491912 4.681169 2.158788 4.033281 5.978950 1.094658 6.787821 4.760022 8.170244 6.625807 3.740769 4.780907 4.877731 2.485639 2.438438 6.490176 1.771025 0.000000 3.126641 2.858832 4.282008 2.178749 2.744625 5.314009 1.094223 6.200161 3.251434 7.420298 6.356479 3.173678 4.768473 4.483212 2.488720 3.065061 5.612986 1.775854 1.766770 0.000000 2.510926 3.507866 4.455255 4.449247 2.138961 4.375045 4.410815 5.091453 1.093538 5.638761 5.915940 3.644740 5.438706 4.739058 4.725610 5.424337 4.113530 4.509690 5.415726 3.746487 0.000000 3.085831 2.851979 3.597944 4.177292 2.138663 3.216222 4.424854 3.589963 1.092609 4.134223 4.295675 2.593359 4.450942 4.231852 4.739772 4.906810 3.247610 4.255646 5.518420 4.172197 1.777825 0.000000 3.090820 2.844851 4.174008 3.586733 2.137819 4.400535 3.226026 4.938699 1.092665 5.755545 5.312694 2.582825 4.918533 4.739037 4.212739 4.427002 4.577681 2.992713 4.262663 2.784881 1.777503 1.792238 0.000000 5.407908 4.987688 4.190516 6.463667 4.961617 2.685476 7.480253 2.159500 4.991433 1.094967 3.476274 4.941464 4.702780 4.630272 6.796447 6.759146 2.421845 7.444351 8.472587 7.562293 5.391074 4.125418 5.846145 0.000000 6.048376 5.073008 4.578333 6.546392 5.269168 3.232580 7.369021 2.146172 4.994087 1.094689 2.796678 4.642645 4.904057 5.345931 7.138155 6.728970 3.470758 7.076165 8.376992 7.556607 5.579048 3.966416 5.589772 1.769135 0.000000 6.571594 5.555142 4.584511 6.914021 5.972034 3.241297 8.010356 2.145188 6.105366 1.094579 2.790072 5.340404 4.691622 5.172509 7.359727 6.933306 3.489071 7.861780 8.928033 8.315971 6.717423 5.210211 6.789530 1.769223 1.779278 0.000000 6.442061 4.590360 3.700127 5.578452 5.634767 3.145075 6.673806 2.142385 6.029149 2.844362 1.095109 4.206159 3.223570 4.529930 6.197130 5.225167 4.060676 6.423086 7.415348 7.291798 6.949884 5.350602 6.396082 3.825553 3.250015 2.669955 0.000000 5.266854 3.096951 2.624178 3.967021 4.334318 2.650525 4.952137 2.197460 4.790082 3.491747 1.091966 2.592768 2.138324 3.641728 4.729081 3.619854 3.732447 4.664846 5.691723 5.622986 5.813106 4.317183 4.984661 4.334291 3.763412 3.832111 1.767476 0.000000 6.077438 4.194576 3.865515 5.341824 5.055227 3.230462 6.114166 2.141635 5.034919 2.719042 1.095911 3.471574 3.704340 4.895633 6.155829 5.179711 4.117427 5.648166 6.974862 6.628067 5.976819 4.242362 5.252655 3.739485 2.539951 3.043365 1.773430 1.751623 0.000000 1.6161826 0.6006014 0.5264621 -9.89127 -9.88808 -9.88440 -9.88257 -9.88251 -9.87974 -0.96222 -0.75293 -0.72850 -0.67797 -0.67141 -0.62557 -0.61591 -0.55915 -0.54249 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13249 0.85918 0.97547 0.84698 0.97307 1.26599 1.15077 0.32895 0.38416 0.27928 1.17430 0.81402 0.72978 0.56526 0.87385 0.86404 0.90520 0.03269 0.01756 0.10477 1.17423 0.81415 0.72463 0.65986 0.87385 0.91694 0.89981 0.10815 0.20937 0.17218 1.17426 0.81423 0.72566 0.61534 0.86625 0.90090 0.90730 0.07639 0.18853 0.14934 1.17466 0.81379 0.79721 0.34660 0.67330 0.90954 0.86907 0.13584 0.05884 0.02747 1.17439 0.81401 0.74644 0.50448 0.88169 0.89464 0.83324 0.08019 0.21666 0.19840 1.17420 0.81433 0.72480 0.67968 0.90137 0.92816 0.89771 0.17765 0.24081 0.17996 1.17444 0.81407 0.75618 0.35555 0.88670 0.85944 0.81548 -0.01630 -0.12898 0.10254 1.17417 0.81422 0.73015 0.70359 0.93162 0.92779 0.89868 0.22047 0.22393 0.17871 1.17418 0.81430 0.72711 0.71050 0.90334 0.91328 0.92823 0.18558 0.20390 0.23133 1.17418 0.81427 0.72557 0.71773 0.93354 0.89796 0.91421 0.25452 0.16893 0.21101 0.52084 0.25807 0.51765 0.25576 0.51406 0.24362 0.51530 0.24854 0.51902 0.26872 0.52168 0.23760 0.51583 0.27607 0.51513 0.26149 0.51646 0.25185 0.50986 0.23910 0.50795 0.24201 0.50995 0.24957 0.51431 0.25145 0.51309 0.26819 0.51219 0.26559 0.51251 0.26024 0.51801 0.24059 0.51311 0.27013 -1.3964 1.6967 -2.3665 3.2294 -68.9619 -70.0985 -70.6846 4.1032 -2.5381 3.7228 0.9531 -0.1835 -0.7696 4.1032 -2.5381 3.7228 -9.6488 -5.2603 9.5225 -4.7702 5.8037 -4.8653 -0.6347 -1.1452 -0.4718 8.7422 -2130.5345 -677.8019 -358.3406 -12.1044 3.4791 -10.1918 6.4139 11.4461 -6.8994 -478.3369 -433.7220 -181.9122 15.3640 -14.5342 1.0694 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 0 136.1064 AuxInfo=1/0/N:7,10,11,9,4,6,3,8,5,2,1/E:(2,3)/CRV:6.3,8.3,9.3,11.1/rA:29O1CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6;s5;s8;s8;s2;s3;s3;s4;s4;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438657 0.000000 3.092953 1.571647 0.000000 2.962296 1.552430 2.564522 0.000000 1.261999 1.540413 2.533942 2.543823 0.000000 3.689048 2.595980 1.515749 3.942034 3.041371 0.000000 3.579010 2.590314 3.961392 1.544002 3.128299 5.178763 0.000000 4.990816 3.591399 2.586972 4.918421 4.196778 1.365592 6.078651 0.000000 2.436148 2.615234 3.589700 3.770331 1.520312 3.570247 3.968607 4.423796 0.000000 5.891436 4.879449 3.964035 6.307999 5.157567 2.511551 7.395682 1.521054 5.061298 0.000000 5.963622 4.054378 3.154087 5.116002 5.059309 2.554550 6.215705 1.519021 5.345125 2.558296 0.000000 3.315631 1.108390 2.188147 2.190557 2.168829 2.829312 2.797268 3.454330 2.622120 4.700227 3.683943 0.000000 4.069632 2.176547 1.105848 2.729670 3.476996 2.175566 4.145588 2.773640 4.496394 4.273764 2.787337 2.518058 0.000000 2.823217 2.170640 1.108177 2.756510 2.747608 2.154096 4.232290 3.363432 4.038720 4.598459 4.057752 3.079846 1.780630 0.000000 2.642619 2.167694 2.814978 1.106941 2.725666 4.226101 2.182148 5.368325 4.158145 6.713622 5.734614 3.087836 3.110884 2.549177 0.000000 3.960357 2.174701 2.707636 1.108291 3.488711 4.145369 2.182354 4.925882 4.657925 6.409574 4.819113 2.561838 2.405417 2.986891 1.783294 0.000000 3.362125 3.060295 2.219152 4.437789 2.944978 1.101504 5.602930 2.111120 3.344343 2.670160 3.526630 3.441359 3.109650 2.462612 4.546269 4.848549 0.000000 4.268308 2.851689 4.261104 2.203079 3.530293 5.323004 1.106793 6.017853 4.032220 7.302289 5.988947 2.607020 4.338676 4.777637 3.111340 2.562703 5.849755 0.000000 4.376602 3.546316 4.754543 2.196437 4.123335 6.087397 1.105189 6.990445 5.039684 8.363363 7.023905 3.810508 4.796248 4.894500 2.539900 2.512028 6.541386 1.786102 0.000000 3.117793 2.882317 4.351817 2.200479 2.832555 5.422280 1.105709 6.424471 3.517542 7.616981 6.780552 3.174396 4.777772 4.526267 2.529171 3.108958 5.641834 1.790990 1.781614 0.000000 2.582461 3.551756 4.413566 4.594046 2.172759 4.286991 4.716969 5.187193 1.101412 5.623769 6.260160 3.702668 5.405442 4.673481 4.792534 5.562838 3.802585 4.890910 5.726119 4.064538 0.000000 3.170213 2.841074 3.453947 4.251497 2.160842 3.019673 4.654812 3.620996 1.107158 4.088674 4.594999 2.621201 4.311063 4.079559 4.736571 4.964986 2.825878 4.576413 5.753717 4.398815 1.809958 0.000000 3.143379 2.901929 4.163123 3.807071 2.163842 4.314653 3.606687 5.028583 1.107462 5.738845 5.708234 2.609884 4.905348 4.728459 4.380814 4.663249 4.285977 3.443060 4.667337 3.134803 1.804706 1.776192 0.000000 5.539600 5.002332 4.149913 6.479327 4.958640 2.636099 7.550824 2.186806 4.790991 1.103884 3.516128 4.973892 4.698443 4.606662 6.759999 6.743385 2.318671 7.560995 8.546353 7.624546 5.155377 3.858719 5.609481 0.000000 6.427784 5.287383 4.626771 6.747766 5.550205 3.252669 7.670413 2.181551 5.186307 1.108502 2.831045 4.888867 4.898613 5.401248 7.286216 6.857800 3.455417 7.427390 8.675129 7.877850 5.765546 4.119853 5.713503 1.791865 0.000000 6.762128 5.723430 4.613182 7.063965 6.106762 3.243135 8.246865 2.178932 6.128158 1.108353 2.834030 5.594524 4.759628 5.148650 7.419375 7.048600 3.443707 8.176105 9.163021 8.538816 6.681077 5.181897 6.819082 1.789660 1.776239 0.000000 6.833251 5.017659 3.920142 5.991244 6.024913 3.279881 7.174385 2.172441 6.372700 2.818594 1.108197 4.742931 3.442016 4.663735 6.523405 5.593913 4.167509 6.988153 7.921031 7.780135 7.243363 5.601413 6.791660 3.832328 3.175809 2.642366 0.000000 5.698065 3.559123 2.747952 4.358644 4.811833 2.730247 5.468895 2.200251 5.317392 3.525598 1.101973 3.224284 2.072259 3.664536 5.018289 3.899879 3.820671 5.258837 6.179811 6.158738 6.309073 4.756344 5.582034 4.370188 3.849653 3.848102 1.787974 0.000000 6.483493 4.495332 3.918827 5.595172 5.441959 3.276881 6.484325 2.171593 5.458316 2.824466 1.108382 3.869040 3.615532 4.923324 6.350949 5.332708 4.165357 6.077934 7.331628 7.028896 6.394226 4.624706 5.666443 3.834261 2.645379 3.193857 1.775369 1.786164 0.000000 1.5946112 0.5642973 0.4839000 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 4977 LenP2D= 17011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.96D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.083619715493 -466.208091764560 -0.124472049066 -466.348098925697 -0.140007161138 -465.737474196458 0.610624729239 -466.358300261004 -0.620826064546 -466.423500353986 -0.065200092982 -466.423838896023 -0.000338542037 -466.423874257274 -0.000035361251 -466.423875159047 -0.000000901773 -466.423802732749 0.000072426298 -466.423802898536 -0.000000165786 -466.423802838760 0.000000059776 -466.423802925661 -0.000000086901 -466.423802926620 -0.000000000960 -466.423802926866 -0.000000000246 -466.423802926879 -0.000000000013 -466.423802926889 -0.000000000010 -466.423802927 17 4.645403535864e+02 -2.349937662780e+03 7.862447078131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.49379992e-01 6.67520381e-01 -9.31043984e-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 8 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 0.015917249 -0.015306535 0.037593179 0.004351061 0.003757309 0.006152175 -0.008424172 -0.001227249 0.004535494 0.002756753 0.001045799 -0.001080699 -0.012777633 0.011576713 -0.028066795 0.001017646 -0.013262475 0.010380976 0.004092072 0.002049714 -0.000904343 0.001529637 0.014315998 -0.008789251 0.003379814 -0.006643218 0.002868669 0.006170453 -0.005763800 0.006525412 -0.002130435 0.002068033 -0.003921468 -0.003180710 0.001675857 -0.005534644 0.000005512 0.007452040 -0.003245679 0.006389332 -0.002543885 0.003141932 -0.000878088 -0.003177950 0.006527914 -0.004413365 0.006387639 0.001497708 0.000321854 -0.007844607 0.003617319 -0.001503362 0.001521919 -0.007730957 0.006253319 0.003742705 -0.000325553 0.003288673 -0.006398762 -0.000672827 0.001852081 -0.005812525 0.000214019 -0.007485211 0.002617953 -0.005450538 0.000836521 0.004525245 -0.008681926 0.000092501 -0.005702146 0.003208047 -0.003508075 -0.000764766 -0.007795816 -0.008059945 0.003054173 0.000076446 -0.007113482 0.005835879 0.000456106 0.005790185 0.002282346 0.002922747 -0.004570186 0.000538596 -0.007517645 0.037593179 0.007661594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.431380490971 -466.431434788738 -0.000054297767 -466.431453070947 -0.000018282210 -466.431452901987 0.000000168960 -466.431453286941 -0.000000384954 -466.431453339421 -0.000000052480 -466.431453356960 -0.000000017539 -466.431453358672 -0.000000001712 -466.431453358803 -0.000000000131 -466.431453358801 0.000000000002 -466.431453359 10 4.638999694968e+02 -2.325063122364e+03 7.742122640750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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= 10731 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 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 -18.749936 -9.983400 -9.910358 -9.908003 -9.899739 -9.895501 -9.893695 -9.891464 -9.891101 -9.888733 -9.882824 -0.944791 -0.745888 -0.722758 -0.674398 -0.665724 -0.624591 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2.236909 1.685344 2.396366 2.009320 1.681837 1.972332 2.632581 2.706689 2.168987 2.151911 2.013589 2.008197 2.492767 2.213871 2.176536 2.037934 2.094605 2.467470 2.602181 2.726122 3.012244 3.017335 2.836939 3.053643 3.145742 3.011878 2.960572 2.803314 2.768154 2.793813 2.586738 2.646702 2.750515 2.647794 2.619073 2.636131 2.586780 2.635340 2.612186 2.732850 2.602053 2.629571 2.637322 2.630764 2.643878 2.861838 2.856837 5.174743 57.412365 57.412647 57.413037 57.393102 57.384848 57.392077 57.397278 57.389383 57.379026 57.395827 105.843368 4.638999694968D+02 PT1305.700S 2017-07-30T12:27:55.000+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 O 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 -0.196334 -0.081478 -0.553170 -0.418202 0.193681 -0.344143 -0.718660 0.380870 -0.803350 -0.791736 -0.811917 0.221088 0.226596 0.242318 0.236155 0.212260 0.240719 0.208096 0.223375 0.231687 0.251039 0.250042 0.240480 0.234242 0.218716 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85914 0.97708 0.86287 0.97239 1.29473 1.09824 0.32949 0.41518 0.27761 1.17436 0.81405 0.72790 0.58458 0.86272 0.85449 0.89790 0.03194 0.03053 0.13022 1.17429 0.81415 0.72377 0.67565 0.86144 0.90896 0.89399 0.10312 0.18350 0.16857 1.17430 0.81425 0.72425 0.62990 0.85715 0.89206 0.90348 0.06879 0.17183 0.15079 1.17472 0.81383 0.79689 0.36876 0.67420 0.91234 0.83490 0.13525 0.05129 0.03096 1.17443 0.81405 0.74720 0.51243 0.88174 0.89840 0.80918 0.06048 0.19780 0.21782 1.17425 0.81436 0.72351 0.69179 0.88952 0.92203 0.89201 0.17357 0.24082 0.18894 1.17449 0.81409 0.75643 0.38391 0.88602 0.86379 0.78755 -0.01193 -0.17158 0.14333 1.17421 0.81425 0.72786 0.71811 0.92276 0.91791 0.89464 0.21876 0.21923 0.18614 1.17423 0.81431 0.72554 0.72382 0.90002 0.90157 0.91845 0.19920 0.20099 0.22727 1.17421 0.81430 0.72348 0.73031 0.92665 0.88632 0.91235 0.24694 0.16657 0.21714 0.51568 0.27123 0.51425 0.27686 0.50932 0.26114 0.51015 0.25923 0.51431 0.28552 0.51621 0.25434 0.51089 0.28339 0.51076 0.26903 0.51137 0.25915 0.50629 0.24322 0.50299 0.24390 0.50334 0.26081 0.51141 0.25803 0.50795 0.27755 0.50740 0.27356 0.50738 0.27002 0.51316 0.25683 0.50749 0.27248 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 -0.219272 -0.108681 -0.507453 -0.386804 0.206848 -0.313538 -0.710800 0.373910 -0.793875 -0.785417 -0.798271 0.213087 0.208889 0.229540 0.230624 0.200173 0.229442 0.205723 0.220212 0.229489 0.250493 0.253102 0.235847 0.230554 0.214494 0.219041 0.222604 0.230009 0.220027 0.00000 -7.15490335e-01 5.91413970e-01 -9.88688879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8186 1.5032 -2.5130 3.4470 -69.8728 -69.3244 -71.3070 3.7364 -3.1559 3.7393 0.2953 0.8437 -1.1390 3.7364 -3.1559 3.7393 -21.3327 -9.0185 9.2801 -6.5076 8.3750 -7.2832 -2.6341 -0.8669 -0.2906 10.0087 -2312.2920 -728.5759 -318.1872 3.8320 -15.9551 1.0107 5.0758 -5.8400 -6.0835 -522.0962 -459.2288 -186.0810 17.3967 -19.3291 3.9193 0 -466.4314534 7.382E-9 3.315E-5 0.2195194,0.6272649,-0.8467843,2.7779091,-2.3463349,2.780054 C01 [X(C10H18O1)] -0.7154903 0.591414 -0.9886889 @ 0.000027863 -0.000001159 0.000048198 -0.000145681 -0.000056260 0.000024896 0.000054684 0.000051113 0.000026098 0.000116235 0.000033644 -0.000008174 -0.000030786 -0.000006943 -0.000125475 -0.000010150 -0.000048032 -0.000025199 -0.000033199 -0.000007090 0.000034888 0.000021539 0.000076666 -0.000012782 -0.000014262 -0.000002783 0.000101429 -0.000001326 -0.000034370 -0.000006604 0.000010893 -0.000034289 0.000017168 0.000004771 0.000007380 0.000004539 -0.000000149 -0.000016547 0.000007092 -0.000012276 0.000003997 -0.000007856 -0.000014512 -0.000011156 0.000009739 -0.000004120 -0.000009492 0.000008275 0.000001064 -0.000002749 -0.000014905 0.000004581 -0.000002637 0.000009849 -0.000001240 -0.000002680 0.000007699 0.000006471 -0.000001439 -0.000002917 0.000002524 0.000016311 -0.000016619 0.000006692 0.000010875 -0.000028542 0.000012836 0.000008795 -0.000021350 0.000002194 0.000009740 -0.000011219 -0.000003836 0.000006973 -0.000006798 -0.000002655 0.000003092 -0.000011453 0.000002142 0.000001260 0.000001496 0.000000522 0.000001201 -0.000004768 -0.000000818 0.000006580 0.000003293 136.1064 AuxInfo=1/0/N:7,10,11,9,4,6,3,8,5,2,1/E:(2,3)/CRV:6.3,8.3,9.3,11.1/rA:29O1CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6;s5;s8;s8;s2;s3;s3;s4;s4;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000102845 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:7,10,11,9,4,6,3,8,5,2,1/E:(2,3)/CRV:6.3,8.3,9.3,11.1/rA:29O1CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6;s5;s8;s8;s2;s3;s3;s4;s4;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2618.inp" -scrdir="/scratch/" chk=000102845-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 000102845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 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 15.9949146 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 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 (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| 0.000130 0.000034 0.032229 0.009964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.655860e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 620.5194550091 146 336 146 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:7,10,11,9,4,6,3,8,5,2,1/E:(2,3)/CRV:6.3,8.3,9.3,11.1/rA:29O1CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6;s5;s8;s8;s2;s3;s3;s4;s4;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438657 0.000000 3.092953 1.571647 0.000000 2.962296 1.552429 2.564522 0.000000 1.261998 1.540413 2.533942 2.543822 0.000000 3.689048 2.595980 1.515749 3.942033 3.041371 0.000000 3.579010 2.590314 3.961392 1.544002 3.128299 5.178763 0.000000 4.990816 3.591400 2.586972 4.918421 4.196778 1.365592 6.078652 0.000000 2.436148 2.615234 3.589700 3.770330 1.520313 3.570247 3.968607 4.423796 0.000000 5.891435 4.879448 3.964034 6.307998 5.157567 2.511551 7.395682 1.521054 5.061298 0.000000 5.963621 4.054377 3.154086 5.116001 5.059309 2.554550 6.215705 1.519021 5.345124 2.558295 0.000000 3.315632 1.108391 2.188147 2.190557 2.168829 2.829312 2.797269 3.454330 2.622120 4.700226 3.683942 0.000000 4.069632 2.176547 1.105848 2.729669 3.476997 2.175566 4.145588 2.773640 4.496394 4.273765 2.787337 2.518057 0.000000 2.823218 2.170640 1.108177 2.756510 2.747608 2.154096 4.232291 3.363432 4.038720 4.598459 4.057751 3.079846 1.780630 0.000000 2.642619 2.167693 2.814978 1.106940 2.725666 4.226101 2.182147 5.368326 4.158145 6.713622 5.734613 3.087836 3.110884 2.549178 0.000000 3.960358 2.174701 2.707636 1.108292 3.488712 4.145369 2.182355 4.925883 4.657925 6.409574 4.819113 2.561838 2.405417 2.986892 1.783293 0.000000 3.362125 3.060295 2.219152 4.437788 2.944978 1.101505 5.602930 2.111120 3.344344 2.670160 3.526629 3.441359 3.109651 2.462612 4.546269 4.848550 0.000000 4.268308 2.851689 4.261104 2.203079 3.530294 5.323004 1.106794 6.017853 4.032220 7.302289 5.988947 2.607020 4.338676 4.777638 3.111340 2.562703 5.849755 0.000000 4.376602 3.546315 4.754544 2.196437 4.123335 6.087397 1.105189 6.990446 5.039684 8.363363 7.023905 3.810508 4.796247 4.894500 2.539900 2.512027 6.541387 1.786102 0.000000 3.117794 2.882317 4.351817 2.200479 2.832555 5.422280 1.105709 6.424472 3.517542 7.616981 6.780552 3.174396 4.777772 4.526267 2.529171 3.108958 5.641834 1.790990 1.781614 0.000000 2.582462 3.551756 4.413566 4.594046 2.172760 4.286991 4.716969 5.187193 1.101413 5.623769 6.260159 3.702668 5.405443 4.673481 4.792535 5.562838 3.802586 4.890910 5.726119 4.064538 0.000000 3.170213 2.841074 3.453948 4.251497 2.160842 3.019673 4.654812 3.620997 1.107158 4.088674 4.594999 2.621201 4.311064 4.079559 4.736571 4.964987 2.825878 4.576413 5.753717 4.398815 1.809958 0.000000 3.143378 2.901929 4.163122 3.807070 2.163842 4.314652 3.606687 5.028583 1.107462 5.738844 5.708233 2.609884 4.905348 4.728459 4.380813 4.663249 4.285976 3.443060 4.667337 3.134804 1.804706 1.776192 0.000000 5.539599 5.002331 4.149912 6.479326 4.958640 2.636098 7.550824 2.186806 4.790991 1.103884 3.516128 4.973892 4.698443 4.606662 6.759998 6.743385 2.318670 7.560995 8.546352 7.624546 5.155377 3.858719 5.609481 0.000000 6.427783 5.287383 4.626770 6.747766 5.550204 3.252669 7.670413 2.181550 5.186307 1.108501 2.831044 4.888866 4.898613 5.401247 7.286216 6.857799 3.455416 7.427390 8.675128 7.877849 5.765546 4.119853 5.713503 1.791865 0.000000 6.762129 5.723431 4.613182 7.063965 6.106762 3.243135 8.246865 2.178932 6.128158 1.108354 2.834030 5.594524 4.759629 5.148650 7.419375 7.048601 3.443707 8.176105 9.163021 8.538816 6.681078 5.181898 6.819082 1.789660 1.776239 0.000000 6.833250 5.017658 3.920141 5.991243 6.024913 3.279880 7.174385 2.172441 6.372699 2.818594 1.108196 4.742929 3.442015 4.663735 6.523404 5.593913 4.167509 6.988152 7.921030 7.780134 7.243362 5.601413 6.791659 3.832327 3.175808 2.642367 0.000000 5.698065 3.559123 2.747952 4.358644 4.811833 2.730247 5.468895 2.200251 5.317392 3.525598 1.101973 3.224284 2.072259 3.664536 5.018288 3.899879 3.820671 5.258837 6.179811 6.158738 6.309074 4.756345 5.582034 4.370187 3.849652 3.848102 1.787973 0.000000 6.483494 4.495332 3.918827 5.595172 5.441959 3.276881 6.484326 2.171593 5.458316 2.824466 1.108382 3.869039 3.615532 4.923325 6.350949 5.332708 4.165357 6.077934 7.331628 7.028896 6.394226 4.624706 5.666444 3.834261 2.645379 3.193857 1.775368 1.786164 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:7,10,11,9,4,6,3,8,5,2,1/E:(2,3)/CRV:6.3,8.3,9.3,11.1/rA:29O1CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6;s5;s8;s8;s2;s3;s3;s4;s4;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5946113 0.5642973 0.4839000 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= 5253 NPrTT= 25936 LenC2= 4977 LenP2D= 17011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.96D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.107111737320 -466.223185486055 -0.116073748735 -466.331922787456 -0.108737301402 -465.591927595635 0.739995191822 -466.352139937645 -0.760212342011 -466.431092557973 -0.078952620328 -466.431408152228 -0.000315594255 -466.431464698885 -0.000056546657 -466.431469133713 -0.000004434827 -466.431434488750 0.000034644963 -466.431434308500 0.000000180250 -466.431434652184 -0.000000343685 -466.431434693304 -0.000000041119 -466.431434704151 -0.000000010848 -466.431434704590 -0.000000000439 -466.431434704640 -0.000000000050 -466.431434704651 -0.000000000010 -466.431434705 17 4.639000527268e+02 -2.325063280901e+03 7.742123384608e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179159. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.56D+02 8.02D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 3.49D+01 1.71D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 4.99D-02 2.50D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 9.21D-06 3.14D-04. 34 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 4.01D-10 1.51D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 9.36D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 385 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.120 1.351 104.858 -10.074 -1.531 95.106 204.063 15.260 164.286 -36.768 -14.253 174.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1125S 2017-07-30T12:33:00.000+02:00 -18.74994 -9.98340 -9.91036 -9.90800 -9.89974 -9.89550 -9.89369 -9.89146 -9.89110 -9.88873 -9.88282 -0.94479 -0.74589 -0.72276 -0.67440 -0.66572 -0.62459 -0.61303 -0.55655 -0.53952 -0.46972 -0.45073 -0.42998 -0.41296 -0.39848 -0.39599 -0.38344 -0.37764 -0.37081 -0.36660 -0.34528 -0.33996 -0.33773 -0.32644 -0.32545 -0.31301 -0.30792 -0.29457 -0.29087 -0.28729 -0.27632 -0.20339 -0.19336 -0.06004 -0.01163 0.07987 0.08417 0.09023 0.10393 0.11134 0.11664 0.12098 0.12375 0.12845 0.13738 0.14547 0.15217 0.16314 0.16973 0.17748 0.17953 0.18068 0.18576 0.19120 0.20114 0.20381 0.21150 0.21373 0.22215 0.23110 0.23421 0.24313 0.25641 0.26825 0.27455 0.28454 0.29062 0.29916 0.30384 0.33038 0.33728 0.35270 0.35749 0.36780 0.37687 0.38603 0.39666 0.41847 0.42182 0.44269 0.45380 0.46369 0.46741 0.49639 0.50033 0.51133 0.53684 0.54407 0.55591 0.58810 0.62621 0.64857 0.68268 0.75321 0.77032 0.78666 0.84594 0.86513 0.87014 0.90985 0.92863 0.94504 0.96342 0.99155 1.02133 1.02894 1.04147 1.05905 1.07255 1.07607 1.09724 1.10700 1.11318 1.12634 1.13855 1.15306 1.16687 1.17805 1.20716 1.27829 1.31220 1.33287 1.38867 1.45409 1.70569 22.38701 22.46264 22.55252 22.60160 22.62140 22.63115 22.64976 22.66025 22.68221 22.74815 41.55592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 -0.219274 -0.108547 -0.507447 -0.386786 0.206801 -0.313523 -0.710834 0.373891 -0.793869 -0.785417 -0.798261 0.213035 0.208876 0.229530 0.230614 0.200165 0.229443 0.205730 0.220216 0.229495 0.250490 0.253099 0.235845 0.230559 0.214493 0.219041 0.222602 0.230006 0.220027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.219274 0.104488 -0.069041 0.043993 0.206801 -0.084080 -0.055394 0.373891 -0.054434 -0.121325 -0.125626 0.00000 -7.31717561e-01 -5.74307540e-01 9.86918428e-01 1.36120434e+02 1.35092761e+00 1.04857844e+02 -1.00735333e+01 -1.53059996e+00 9.51057599e+01 -12.1032 -3.1153 -0.0006 0.0006 0.0006 4.0206 29.3286 42.2507 46.7195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1288 42.0856 46.6495 77.7090 90.5270 125.1141 154.8072 161.8111 178.4556 207.3848 224.0659 271.4707 308.0066 309.6455 381.0290 403.3978 404.2583 470.9875 540.6746 575.3351 601.2325 706.7223 764.4214 810.3613 852.3721 902.2907 931.3390 947.2459 951.4959 974.7576 995.8263 1002.8969 1038.2098 1062.8639 1082.2875 1095.8918 1110.7143 1126.4491 1161.2666 1178.2776 1233.7356 1250.2437 1263.9678 1295.0082 1329.5070 1348.3257 1361.2887 1365.6179 1389.1071 1389.3772 1399.5714 1442.7627 1448.7656 1453.2661 1456.1572 1460.7985 1470.4149 1473.8367 1478.2017 1480.9984 1484.3646 1629.2032 1691.5044 2957.9150 2964.6106 2971.8814 2972.9814 2979.6948 2982.4760 2992.1373 3028.9907 3032.3655 3036.5002 3045.8237 3054.8693 3070.6818 3074.2173 3075.5069 3081.4824 3094.8508 3116.5545 3.0746 4.0631 3.1685 2.7601 2.2130 1.0556 1.3337 1.8374 1.2866 1.5613 2.0943 1.7799 2.2798 2.8533 2.4810 2.6070 2.7811 2.4123 2.6282 3.2075 2.3206 2.1654 2.1964 1.5389 1.4256 1.8734 1.7048 1.4191 1.8926 2.4295 1.2717 1.7525 2.1939 1.9325 1.6738 1.9343 2.2001 2.1548 1.4602 2.4676 1.7715 1.4069 1.1833 1.2672 1.4058 1.4515 1.2594 1.4725 1.3225 1.2162 1.2335 1.0724 1.0533 1.0821 1.0532 1.0769 1.0597 1.0574 1.0484 1.0814 1.0481 7.0874 6.3724 1.0373 1.0387 1.0372 1.0359 1.0613 1.0635 1.0790 1.0969 1.0963 1.1001 1.0998 1.0958 1.0999 1.0996 1.0950 1.0944 1.0957 1.1005 0.0015 0.0042 0.0041 0.0098 0.0107 0.0097 0.0188 0.0283 0.0241 0.0396 0.0620 0.0773 0.1274 0.1612 0.2122 0.2500 0.2678 0.3153 0.4527 0.6255 0.4942 0.6372 0.7562 0.5954 0.6102 0.8986 0.8713 0.7502 1.0095 1.3601 0.7430 1.0385 1.3933 1.2863 1.1552 1.3687 1.5992 1.6109 1.1602 2.0185 1.5886 1.2957 1.1139 1.2521 1.4641 1.5547 1.3751 1.6180 1.5035 1.3832 1.4236 1.3152 1.3025 1.3466 1.3157 1.3540 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