Gaussian 09 GINC-KIMIK2075 CBGUSER 000234141 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.10156099999995 0 1 AuxInfo=1/0/N:8,9,14,12,13,10,11,3,4,5,6,7,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.4/rA:29P4O1CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s1;s5;s6;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27701.inp" -scrdir="/scratch/" chk=000234141.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234141 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 31 16 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 30.9737634 15.9949146 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 0 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 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 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 3 4 7 5 15 16 6 17 18 6 8 9 10 11 19 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.4993 1.8851 1.8851 1.8494 1.4969 1.1019 1.1073 1.4969 1.1073 1.1019 1.3532 1.4919 1.4919 1.3942 1.3929 1.0985 1.0995 1.0995 1.0995 1.0985 1.0995 1.3992 1.0924 1.4019 1.097 1.4005 1.0878 1.3975 1.0883 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 15 1 1 1 6 6 17 3 3 6 4 4 5 1 1 10 5 5 5 19 19 20 6 6 6 22 22 23 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 3 4 7 4 7 7 5 15 16 15 16 16 6 17 18 17 18 18 6 8 8 5 9 9 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 117.1077 117.1133 113.6407 96.2194 105.3262 105.3273 102.3833 112.5878 110.4714 113.2794 112.1234 106.1251 102.3834 110.4776 112.5834 112.1319 113.2694 106.125 119.0427 116.107 124.8487 119.0439 116.106 124.8486 121.267 117.2954 121.4376 111.2283 110.9128 112.6273 107.2327 107.3885 107.1886 110.911 111.2304 112.627 107.2332 107.1882 107.3884 119.1862 121.6159 119.1979 119.2001 121.3014 119.4984 119.9642 120.1027 119.9332 119.9241 119.9214 120.1546 120.2878 119.7914 119.9208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 2 4 4 4 7 7 7 2 2 2 3 3 3 7 7 7 2 2 3 3 4 4 1 1 15 15 16 16 1 1 17 17 18 18 3 3 8 8 3 3 3 6 6 6 4 4 4 5 5 5 1 1 11 11 1 1 10 10 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 10 11 10 11 10 11 6 8 6 8 6 8 5 9 5 9 5 9 4 9 4 9 19 20 21 19 20 21 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 -133.2477 104.775 -13.6749 -8.4409 -130.4183 111.1318 99.3514 -22.6259 -141.0758 133.2369 13.6512 -104.7999 8.4343 -111.1514 130.3975 -99.3572 141.0571 22.606 179.9553 -0.0469 -50.5715 129.4263 50.4739 -129.5282 6.4451 -173.9964 127.9494 -52.4921 -111.9654 67.5931 -6.4237 174.0148 111.9982 -67.5632 -127.9176 52.5209 -0.0154 179.5048 -179.5323 -0.0121 60.1105 -59.1423 -179.2757 -120.3598 120.3874 0.254 59.139 -60.1145 179.2704 -120.3938 120.3527 -0.2624 179.9985 0.0009 0.0007 -179.9968 -179.997 0.0049 0.0009 -179.9973 -0.0014 179.9989 179.9962 -0.0035 -0.0018 179.9981 179.9964 -0.0038 0.0004 -179.9997 -179.9999 0.0 0.0012 -179.9987 -179.9987 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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= 7021 NPrTT= 34791 LenC2= 6564 LenP2D= 21681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.68D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00511 0.00802 0.00872 0.01045 0.01206 0.01510 0.01598 0.02085 0.02090 0.02096 0.02103 0.02108 0.02123 0.02135 0.02165 0.03174 0.04509 0.05240 0.05785 0.05975 0.06063 0.07019 0.07025 0.07376 0.07387 0.07899 0.07926 0.08292 0.08452 0.10246 0.12560 0.15750 0.15986 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16152 0.16910 0.19929 0.20532 0.21476 0.21997 0.22021 0.22598 0.23483 0.24365 0.24964 0.24991 0.27330 0.31543 0.32851 0.32885 0.32895 0.33242 0.33469 0.33568 0.33738 0.33739 0.33751 0.33851 0.33923 0.34045 0.34255 0.34554 0.34902 0.35035 0.35163 0.35413 0.41605 0.42161 0.45273 0.46056 0.46404 0.47323 0.48728 0.57829 RFO step: Lambda=-6.36843648D-08. 1 2 3 0.00143833 0.00000126 0.00000000 0.00000269 0.00000254 0.00000254 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 D73 D74 D75 D76 3.05719 3.58599 3.58723 3.53886 2.88177 2.08955 2.09134 2.88204 2.09123 2.08954 2.59175 2.85968 2.85988 2.67403 2.67146 2.09360 2.09352 2.08242 2.09329 2.09361 2.08234 2.67165 2.07476 2.67100 2.07238 2.67448 2.07067 2.67313 2.07038 2.07102 2.05555 2.05629 1.94726 1.63460 1.86982 1.86894 1.84764 1.92483 1.88240 1.96726 1.95992 1.88033 1.84726 1.88235 1.92457 1.96040 1.96707 1.88070 2.04652 2.02818 2.20829 2.04650 2.02800 2.20848 2.13570 2.04257 2.10492 1.93475 1.93045 1.97204 1.85834 1.88242 1.88121 1.92932 1.93515 1.97210 1.85822 1.88124 1.88321 2.08734 2.10290 2.09294 2.08737 2.07007 2.12574 2.09463 2.09375 2.09480 2.09573 2.09267 2.09479 2.09638 2.09259 2.09421 -2.22320 1.92703 -0.12202 -0.05544 -2.18839 2.04574 1.84923 -0.28372 -2.33277 2.22206 0.12054 -1.92879 0.05487 -2.04664 2.18721 -1.85058 2.33109 0.28176 -3.13963 0.00176 -0.86621 2.27517 0.86986 -2.27194 0.04334 -3.11787 2.14894 -1.01227 -2.00654 1.11543 -0.04154 3.12006 2.00832 -1.11327 -2.14646 1.01514 -0.00123 3.11802 -3.12092 -0.00167 1.01683 -1.04038 3.13216 -2.14647 2.07951 -0.03114 1.02729 -1.02930 3.13721 -2.09217 2.13442 0.01775 -3.14108 0.00073 0.00073 -3.14065 3.14107 -0.00107 -0.00073 3.14031 -0.00026 3.14129 3.14111 -0.00052 0.00027 -3.14152 -3.14075 0.00064 -0.00019 3.14158 3.14144 0.00003 0.00019 -3.14159 -3.14120 0.00021 0.00003 0.00004 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00035 0.00036 0.00037 0.00007 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00006 0.00005 0.00012 0.00004 0.00003 0.00004 -0.00002 0.00004 0.00005 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00007 0.00004 0.00002 0.00003 0.00000 0.00033 0.00032 0.00001 -0.00009 -0.00032 -0.00034 0.00005 -0.00045 0.00014 -0.00013 0.00004 0.00032 0.00005 0.00010 -0.00043 -0.00008 0.00005 0.00029 0.00005 0.00000 -0.00005 0.00005 -0.00001 -0.00004 -0.00007 0.00014 -0.00007 0.00003 -0.00012 -0.00008 -0.00010 0.00014 0.00014 0.00000 -0.00007 -0.00005 -0.00010 0.00013 0.00009 0.00000 -0.00016 0.00016 0.00005 -0.00004 -0.00001 0.00006 -0.00009 0.00003 0.00000 -0.00009 0.00009 -0.00004 -0.00001 0.00005 0.00166 0.00203 0.00181 0.00212 0.00250 0.00228 0.00167 0.00205 0.00183 -0.00151 -0.00150 -0.00167 -0.00199 -0.00198 -0.00214 -0.00156 -0.00155 -0.00172 0.00000 -0.00007 0.00019 0.00012 -0.00015 -0.00022 -0.00179 -0.00176 -0.00238 -0.00235 -0.00202 -0.00199 0.00137 0.00122 0.00148 0.00134 0.00184 0.00169 0.00029 0.00045 0.00025 0.00042 -0.00157 -0.00139 -0.00143 -0.00154 -0.00136 -0.00140 0.00034 0.00051 0.00048 0.00017 0.00035 0.00032 -0.00006 -0.00013 0.00002 -0.00005 0.00008 -0.00001 0.00001 -0.00008 -0.00004 0.00000 0.00003 0.00007 -0.00002 -0.00002 0.00008 0.00007 0.00003 0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00006 0.00001 0.00000 -0.00008 -0.00004 0.00003 -0.00001 -0.00005 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00007 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00009 0.00013 0.00007 0.00004 -0.00020 -0.00018 -0.00006 -0.00021 0.00028 -0.00003 0.00011 -0.00008 -0.00005 0.00020 -0.00017 0.00006 0.00004 -0.00008 0.00003 -0.00009 0.00005 0.00002 -0.00008 0.00005 -0.00007 0.00006 0.00000 -0.00001 0.00005 0.00002 0.00005 -0.00004 -0.00007 0.00007 -0.00004 0.00002 0.00004 -0.00007 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00006 -0.00005 -0.00002 0.00006 -0.00004 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00037 -0.00018 -0.00013 -0.00015 0.00004 0.00010 -0.00036 -0.00017 -0.00012 0.00033 0.00018 0.00026 0.00014 -0.00001 0.00006 0.00036 0.00022 0.00029 -0.00022 -0.00006 -0.00020 -0.00005 -0.00029 -0.00014 0.00013 -0.00034 -0.00019 -0.00065 -0.00024 -0.00070 -0.00009 0.00030 0.00015 0.00054 0.00012 0.00051 -0.00002 -0.00046 0.00049 0.00006 -0.00047 -0.00056 -0.00051 -0.00098 -0.00107 -0.00102 0.00002 -0.00005 -0.00001 0.00045 0.00038 0.00042 0.00005 0.00011 -0.00011 -0.00005 -0.00013 0.00007 0.00002 0.00022 0.00012 0.00001 0.00006 -0.00005 0.00005 0.00008 -0.00015 -0.00013 -0.00004 -0.00011 0.00007 0.00000 -0.00004 0.00002 -0.00007 0.00000 -0.00003 0.00037 0.00036 0.00029 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00006 0.00005 0.00008 -0.00003 0.00000 0.00005 -0.00001 0.00003 0.00003 0.00000 -0.00004 0.00002 0.00005 0.00000 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00042 0.00044 0.00008 -0.00004 -0.00052 -0.00053 0.00001 -0.00066 0.00042 -0.00016 0.00015 0.00024 0.00002 0.00030 -0.00061 -0.00003 0.00009 0.00021 0.00008 -0.00008 -0.00001 0.00008 -0.00009 0.00001 -0.00014 0.00020 -0.00006 0.00001 -0.00007 -0.00006 -0.00004 0.00010 0.00007 0.00008 -0.00011 -0.00003 -0.00006 0.00006 0.00007 0.00002 -0.00013 0.00011 0.00004 0.00002 -0.00006 0.00003 -0.00003 0.00000 0.00001 -0.00006 0.00006 -0.00004 -0.00001 0.00006 0.00128 0.00185 0.00169 0.00197 0.00254 0.00238 0.00131 0.00188 0.00171 -0.00118 -0.00131 -0.00141 -0.00185 -0.00199 -0.00208 -0.00120 -0.00133 -0.00143 -0.00021 -0.00013 -0.00002 0.00007 -0.00044 -0.00035 -0.00166 -0.00210 -0.00257 -0.00300 -0.00226 -0.00269 0.00128 0.00152 0.00164 0.00188 0.00196 0.00220 0.00026 -0.00001 0.00075 0.00047 -0.00204 -0.00195 -0.00194 -0.00252 -0.00243 -0.00242 0.00035 0.00045 0.00047 0.00062 0.00072 0.00074 0.00000 -0.00001 -0.00009 -0.00010 -0.00005 0.00006 0.00003 0.00014 0.00008 0.00001 0.00009 0.00002 0.00004 0.00006 -0.00007 -0.00005 -0.00001 -0.00006 0.00006 0.00001 -0.00005 0.00000 -0.00007 -0.00002 3.05716 3.58636 3.58759 3.53915 2.88180 2.08957 2.09130 2.88203 2.09120 2.08955 2.59176 2.85974 2.85993 2.67411 2.67142 2.09359 2.09357 2.08241 2.09332 2.09364 2.08234 2.67161 2.07478 2.67105 2.07238 2.67452 2.07069 2.67311 2.07039 2.07103 2.05597 2.05674 1.94734 1.63456 1.86930 1.86841 1.84765 1.92417 1.88282 1.96710 1.96007 1.88057 1.84728 1.88265 1.92397 1.96037 1.96716 1.88091 2.04661 2.02810 2.20828 2.04658 2.02791 2.20849 2.13556 2.04278 2.10485 1.93477 1.93038 1.97198 1.85830 1.88252 1.88127 1.92940 1.93503 1.97207 1.85816 1.88130 1.88328 2.08736 2.10277 2.09305 2.08742 2.07009 2.12568 2.09467 2.09372 2.09480 2.09573 2.09260 2.09485 2.09634 2.09258 2.09427 -2.22192 1.92889 -0.12034 -0.05347 -2.18585 2.04812 1.85054 -0.28184 -2.33106 2.22087 0.11923 -1.93019 0.05302 -2.04863 2.18513 -1.85178 2.32976 0.28033 -3.13984 0.00162 -0.86623 2.27523 0.86943 -2.27229 0.04168 -3.11996 2.14637 -1.01527 -2.00880 1.11274 -0.04026 3.12158 2.00995 -1.11139 -2.14450 1.01734 -0.00097 3.11801 -3.12017 -0.00119 1.01479 -1.04233 3.13021 -2.14899 2.07708 -0.03356 1.02764 -1.02885 3.13767 -2.09155 2.13515 0.01848 -3.14109 0.00071 0.00064 -3.14075 3.14102 -0.00102 -0.00070 3.14045 -0.00018 3.14130 3.14120 -0.00050 0.00031 -3.14146 -3.14083 0.00058 -0.00021 3.14153 3.14150 0.00005 0.00014 -3.14159 -3.14127 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.005632 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.691506e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 3 4 7 5 15 16 6 17 18 6 8 9 10 11 19 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.6178 1.8976 1.8983 1.8727 1.525 1.1057 1.1067 1.5251 1.1066 1.1057 1.3715 1.5133 1.5134 1.415 1.4137 1.1079 1.1078 1.102 1.1077 1.1079 1.1019 1.4138 1.0979 1.4134 1.0967 1.4153 1.0958 1.4146 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 5 5 15 1 1 1 6 6 17 3 3 6 4 4 5 1 1 10 5 5 5 19 19 20 6 6 6 22 22 23 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 3 4 7 4 7 7 5 15 16 15 16 16 6 17 18 17 18 18 6 8 8 5 9 9 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 117.7744 117.8169 111.57 93.6556 107.1327 107.0824 105.8621 110.2848 107.8533 112.7157 112.2949 107.7351 105.8401 107.8506 110.2699 112.3224 112.705 107.7564 117.2571 116.2063 126.5257 117.2559 116.1959 126.5367 122.3664 117.0308 120.6028 110.8533 110.6068 112.9898 106.4752 107.8546 107.7852 110.5419 110.8757 112.9929 106.4682 107.7872 107.9001 119.5958 120.4875 119.9168 119.5975 118.6063 121.7961 120.0137 119.9629 120.0233 120.0762 119.901 120.0227 120.1139 119.8966 119.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 2 4 4 4 7 7 7 2 2 2 3 3 3 7 7 7 2 2 3 3 4 4 1 1 15 15 16 16 1 1 17 17 18 18 3 3 8 8 3 3 3 6 6 6 4 4 4 5 5 5 1 1 11 11 1 1 10 10 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 10 11 10 11 10 11 6 8 6 8 6 8 5 9 5 9 5 9 4 9 4 9 19 20 21 19 20 21 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 -127.3801 110.4109 -6.9914 -3.1765 -125.3855 117.2122 105.9533 -16.2558 -133.658 127.3144 6.9067 -110.5114 3.1438 -117.2639 125.318 -106.0306 133.5617 16.1436 -179.8873 0.1006 -49.6304 130.3574 49.8395 -130.1726 2.4835 -178.6406 123.1251 -57.9989 -114.9665 63.9094 -2.38 178.7662 115.068 -63.7858 -122.9829 58.1633 -0.0704 178.6495 -178.8154 -0.0954 58.2601 -59.6093 179.4593 -122.9835 119.1472 -1.7842 58.8592 -58.9747 179.7486 -119.8726 122.2934 1.0168 -179.9708 0.0416 0.0417 -179.9459 179.97 -0.0616 -0.0419 179.9265 -0.0151 179.9825 179.9725 -0.0299 0.0155 -179.9961 -179.9519 0.0366 -0.011 179.9995 179.9915 0.002 0.0108 -179.9997 -179.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.10156099999995 AuxInfo=1/0/N:8,9,14,12,13,10,11,3,4,5,6,7,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.4/rA:29P4O1CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s1;s5;s6;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499280 0.000000 1.885095 2.894323 0.000000 1.885089 2.894402 2.806617 0.000000 2.646604 3.865286 1.496885 2.457380 0.000000 2.646605 3.865276 2.457360 1.496892 1.353228 0.000000 1.849379 2.809231 2.969297 2.969312 3.664552 3.664643 0.000000 4.078334 5.240397 2.536111 3.874933 1.491898 2.522737 4.917316 0.000000 4.078351 5.240346 3.874916 2.536105 2.522738 1.491901 4.917576 3.058200 0.000000 2.835554 4.081110 3.377275 3.376455 3.666498 3.666266 1.394167 4.669940 4.669696 0.000000 2.779037 3.092328 4.076093 4.076863 4.977410 4.977786 1.392917 6.232815 6.233594 2.430978 0.000000 4.131901 5.218187 4.684963 4.684426 4.999332 4.999232 2.409155 5.858988 5.858987 1.399207 2.803189 0.000000 4.095840 4.491333 5.212584 5.213252 6.027392 6.027768 2.410551 7.166854 7.167703 2.804201 1.401873 2.426676 0.000000 4.627280 5.381049 5.458876 5.458990 6.033416 6.033592 2.778579 7.004922 7.005439 2.424201 2.423410 1.400525 1.397511 0.000000 2.522599 3.529569 1.101914 3.651329 2.181432 3.256016 2.947965 2.805414 4.590809 3.139725 3.969602 4.265253 4.909213 5.028569 0.000000 2.497987 2.983634 1.107349 3.481868 2.171492 3.157398 3.841974 2.899386 4.503236 4.425169 4.763314 5.705018 5.972954 6.368419 1.765850 0.000000 2.498040 2.983809 3.482079 1.107313 3.157688 2.171576 3.841911 4.503629 2.899255 4.424212 4.764113 5.704277 5.973612 6.368399 4.459122 3.882951 0.000000 2.522559 3.529775 3.651179 1.101947 3.255799 2.181343 2.947830 4.590488 2.805452 3.138079 3.970742 4.264068 4.910184 5.028556 4.317442 4.458867 1.765846 0.000000 4.442734 5.680711 2.824445 4.496647 2.149216 3.243783 4.913973 1.098458 3.814109 4.467195 6.192415 5.488886 6.964735 6.661264 2.650799 3.308289 5.280433 5.085009 0.000000 4.511081 5.440847 2.812929 4.488702 2.146066 3.241124 5.576234 1.099472 3.813180 5.517293 6.810421 6.734794 7.829536 7.793977 3.128132 2.739978 4.943432 5.348530 1.769473 0.000000 4.799701 6.004017 3.491166 4.177714 2.167214 2.689865 5.608133 1.099488 2.635495 5.223002 6.974264 6.367556 7.867439 7.603682 3.832147 3.886636 4.731986 4.773139 1.771256 1.769800 0.000000 4.510940 5.440609 4.488556 2.812865 3.241140 2.146047 5.576359 3.813357 1.099475 5.516815 6.811209 6.734597 7.830406 7.794416 5.348671 4.942829 2.739757 3.128292 4.706260 4.359484 3.363251 0.000000 4.442913 5.680852 4.496756 2.824494 3.243766 2.149241 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74220 1.22735 0.95385 1.02642 0.98743 0.43865 1.83202 1.83366 1.83117 0.16441 0.16436 0.16516 0.60421 0.60012 0.58858 0.33783 0.08477 0.36684 1.13250 0.85921 0.94922 1.00792 1.19382 1.00936 1.19670 0.47437 0.34067 0.49222 1.17417 0.81415 0.70305 0.81339 0.89852 0.91706 0.90907 0.18006 0.21780 0.19377 1.17417 0.81415 0.70306 0.81327 0.89848 0.91660 0.90954 0.18013 0.21918 0.19251 1.17438 0.81399 0.75119 0.35025 0.83732 0.82826 0.91840 0.04279 0.05493 -0.04217 1.17438 0.81399 0.75121 0.35006 0.83734 0.82998 0.91664 0.04281 0.05487 -0.04204 1.17432 0.81395 0.73403 0.59755 0.91954 0.92511 0.79017 0.01468 -0.06775 0.24528 1.17417 0.81427 0.72430 0.71454 0.91181 0.91560 0.91969 0.19551 0.20472 0.22039 1.17417 0.81427 0.72431 0.71456 0.91178 0.91215 0.92316 0.19542 0.19957 0.22555 1.17435 0.81403 0.75318 0.52188 0.94456 0.92454 0.76128 0.11314 0.00472 0.22741 1.17438 0.81402 0.75461 0.54612 0.91217 0.96645 0.74132 -0.03147 0.23844 0.21684 1.17439 0.81410 0.75593 0.51465 0.91900 0.94492 0.75589 -0.04709 0.17211 0.24324 1.17440 0.81412 0.75701 0.51030 0.94078 0.92518 0.75173 0.11692 -0.02031 0.24209 1.17440 0.81413 0.75808 0.51579 0.93820 0.92778 0.74994 0.10426 0.00991 0.23892 0.50617 0.23663 0.50202 0.21366 0.50204 0.21356 0.50615 0.23660 0.51121 0.25981 0.51018 0.25780 0.51407 0.26310 0.51017 0.25780 0.51122 0.25983 0.51407 0.26311 0.51739 0.22751 0.50932 0.19998 0.51960 0.24502 0.51883 0.24271 0.51863 0.24649 0.8623 -4.8496 0.2468 4.9319 -78.0312 -102.7654 -88.9779 -0.5949 0.0347 0.6638 11.8936 -12.8406 0.9469 -0.5949 0.0347 0.6638 -59.9084 -86.2112 -1.9085 -20.4613 -9.2544 -0.2174 8.5617 -3.2103 3.1417 1.4532 -2764.2945 -1106.3472 -548.0521 19.9805 -1.7453 35.4908 16.9728 -1.8676 10.4779 -608.5805 -608.1885 -252.5894 -0.0466 -0.7118 12.9092 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 0 191.10156099999995 AuxInfo=1/0/N:8,9,14,12,13,10,11,3,4,5,6,7,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.4/rA:29P4O1CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s1;s5;s6;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617793 0.000000 1.897624 3.013202 0.000000 1.898282 3.014450 2.768357 0.000000 2.740145 4.020540 1.524968 2.474430 0.000000 2.740419 4.020827 2.474321 1.525111 1.371496 0.000000 1.872684 2.889949 3.033420 3.032968 3.874531 3.874772 0.000000 4.181517 5.378770 2.579478 3.929147 1.513275 2.577120 5.175650 0.000000 4.181976 5.378853 3.929171 2.579549 2.577345 1.513386 5.176764 3.173148 0.000000 2.889021 4.205797 3.475679 3.476467 3.957145 3.958121 1.415037 5.048533 5.051498 0.000000 2.812777 3.119575 4.157179 4.155499 5.187293 5.186975 1.413674 6.489802 6.489781 2.457142 0.000000 4.196448 5.331660 4.804700 4.804437 5.316904 5.317465 2.444820 6.293528 6.295983 1.413776 2.832976 0.000000 4.143887 4.525594 5.317079 5.315015 6.284115 6.283713 2.443367 7.496572 7.496620 2.832169 1.413433 2.452112 0.000000 4.692028 5.460408 5.583113 5.581600 6.338237 6.338178 2.820567 7.412858 7.413907 2.450199 2.450053 1.415274 1.414559 0.000000 2.505701 3.656563 1.105743 3.565070 2.202384 3.246964 2.956073 2.877778 4.631987 3.139108 4.032364 4.303422 4.990782 5.102731 0.000000 2.472536 3.018303 1.106691 3.476132 2.197909 3.195131 3.832920 2.915009 4.575670 4.471229 4.744470 5.759581 5.973294 6.403687 1.786886 0.000000 2.473052 3.019784 3.476492 1.106631 3.196114 2.198331 3.831899 4.577202 2.914491 4.471673 4.741715 5.758741 5.969966 6.401154 4.412581 3.922921 0.000000 2.506091 3.658197 3.564368 1.105735 3.246151 2.202373 2.954704 4.630489 2.878796 3.139416 4.029364 4.302069 4.987000 5.099552 4.148512 4.411835 1.787074 0.000000 4.551224 5.839343 2.848775 4.550211 2.170487 3.308893 5.196162 1.107883 3.957753 4.868103 6.489935 5.965795 7.346337 7.121314 2.703543 3.283154 5.350025 5.115538 0.000000 4.568615 5.502827 2.854951 4.524408 2.167349 3.286149 5.771428 1.107845 3.916759 5.839712 6.988998 7.109192 8.077623 8.130161 3.231491 2.752235 5.003856 5.375980 1.775073 0.000000 4.926702 6.161911 3.539232 4.268238 2.192474 2.761547 5.905125 1.101969 2.781762 5.655325 7.271248 6.870279 8.248657 8.075547 3.891513 3.920057 4.841403 4.865013 1.786162 1.785343 0.000000 4.564508 5.498519 4.524787 2.848299 3.289319 2.166533 5.765813 3.924606 1.107721 5.836275 6.981169 7.104385 8.069111 8.122902 5.377406 5.004205 2.744497 3.223411 4.842420 4.457601 3.521394 0.000000 4.555313 5.845201 4.549345 2.854424 3.305845 2.170872 5.199460 3.950233 1.107889 4.871223 6.492903 5.967691 7.348428 7.122841 5.114642 5.348447 3.290592 2.710927 4.540192 4.829963 3.532624 1.774899 0.000000 4.927219 6.159285 4.268245 3.539347 2.761773 2.192577 5.910639 2.781639 1.101927 5.665369 7.275461 6.881553 8.254880 8.084771 4.868917 4.837045 3.916571 3.895313 3.545537 3.507486 2.055928 1.785231 1.786650 0.000000 3.041726 4.575829 3.182604 3.185610 3.278128 3.280290 2.187277 4.231601 4.236888 1.097917 3.453055 2.180020 3.930085 3.444547 2.887764 4.270672 4.273621 2.891545 4.035305 5.133759 4.725354 5.133999 4.039665 4.738066 0.000000 2.877600 2.576892 4.368316 4.366796 5.509459 5.509062 2.164642 6.855105 6.854621 3.438965 1.096655 3.929266 2.198609 3.455434 4.412432 4.733108 4.730447 4.410011 6.970057 7.215179 7.675866 7.207105 6.973836 7.677697 4.342950 0.000000 5.067387 6.322431 5.445302 5.445501 5.755223 5.756063 3.438926 6.555063 6.558363 2.178725 3.928725 1.095750 3.444620 2.180722 4.869537 6.451379 6.451151 4.868881 6.115075 7.451779 7.024368 7.448286 6.116460 7.037989 2.508616 5.024998 0.000000 4.989776 5.086938 6.232642 6.230152 7.281490 7.280857 3.436843 8.508186 8.507667 3.927766 2.177624 3.444587 1.095598 2.179946 5.919424 6.786961 6.782947 5.915133 8.365752 9.033783 9.289742 9.024225 8.367746 9.295104 5.025681 2.537480 4.349227 0.000000 5.787815 6.515314 6.633200 6.631457 7.364823 7.364678 3.916502 8.377573 8.378544 3.442319 3.442626 2.179512 2.179868 1.095936 6.086998 7.451492 7.448603 6.083465 8.013566 9.117623 9.016340 9.109951 8.014542 9.026377 4.348211 4.364901 2.509790 2.510529 0.000000 1.0557110 0.3812721 0.3389672 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= 176 176 176 176 176 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34791 LenC2= 6516 LenP2D= 21442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.06D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -881.434466084662 -881.326531223098 0.107934861564 -881.673177610599 -0.346646387501 -881.805886286968 -0.132708676369 -881.880150995617 -0.074264708649 -881.887720975499 -0.007569979882 -881.889285259322 -0.001564283823 -881.889396558038 -0.000111298716 -881.889398908621 -0.000002350583 -881.889159342613 0.000239566008 -881.889159502332 -0.000000159719 -881.889159870931 -0.000000368600 -881.889160193480 -0.000000322548 -881.889160216216 -0.000000022736 -881.889160219690 -0.000000003474 -881.889160219926 -0.000000000236 -881.889160219938 -0.000000000012 -881.889160219965 -0.000000000027 -881.889160220 18 8.789571413964e+02 -4.048818932761e+03 1.297851676863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39237885e-01 -1.90799397e+00 9.70899356e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 15 8 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 0.013740742 -0.090993947 0.004726952 -0.021662653 0.115839311 -0.005864790 -0.001929480 0.005600689 0.000637594 -0.001639545 0.005213784 -0.001164515 0.006914067 -0.006858150 0.011484450 0.006724550 -0.007970179 -0.010726184 0.012563349 0.008131603 -0.000470671 0.008398786 -0.005867663 0.001166230 0.008428416 -0.006094315 -0.000450854 0.003269359 -0.011936260 0.000597979 -0.011174278 0.012477621 -0.000625178 0.000088768 -0.008667051 0.000434543 -0.006254102 0.005575722 -0.000285195 -0.009427335 -0.006910979 0.000358445 -0.003525164 -0.002057715 -0.001211325 -0.001130794 0.002423907 -0.002999648 -0.001141554 0.002685131 0.002684818 -0.003562139 -0.001799379 0.001287361 -0.002958961 -0.002613133 0.004807163 0.002176174 0.002899720 0.004185795 0.001406792 -0.001271697 0.001243788 0.002306008 0.002422295 -0.004522086 -0.003007748 -0.003047205 -0.004571280 0.001335363 -0.001280995 -0.001047625 0.003711525 0.000170016 0.000030355 0.004506581 -0.000487415 0.000022723 0.000079271 -0.005485471 0.000265844 -0.004421143 0.002224490 -0.000114982 -0.003814856 -0.002322733 0.000120294 0.115839311 0.016751359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.908437560814 -881.908562701157 -0.000125140343 -881.908561945327 0.000000755831 -881.908563070030 -0.000001124703 -881.908622621244 -0.000059551214 -881.908622817953 -0.000000196709 -881.908622768269 0.000000049684 -881.908623003236 -0.000000234967 -881.908623019193 -0.000000015957 -881.908623019568 -0.000000000375 -881.908623019697 -0.000000000129 -881.908623019718 -0.000000000021 -881.908623020 12 8.780073503374e+02 -4.003373217099e+03 1.275731258483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74222 1.22732 0.95430 1.02617 0.98973 0.47125 1.83113 1.83129 1.83081 0.16474 0.16416 0.16549 0.58863 0.59042 0.57616 0.33332 0.11078 0.37779 1.13271 0.85910 0.96082 1.01450 1.19776 0.91895 1.19564 0.49917 0.35998 0.51284 1.17422 0.81415 0.70392 0.82429 0.88406 0.91451 0.90348 0.16991 0.22884 0.20338 1.17422 0.81415 0.70392 0.82426 0.88397 0.91254 0.90519 0.17000 0.22827 0.20393 1.17445 0.81404 0.75083 0.38621 0.83479 0.81008 0.90714 0.01161 0.08962 -0.04694 1.17445 0.81404 0.75082 0.38641 0.83485 0.81159 0.90545 0.01117 0.08934 -0.04617 1.17439 0.81400 0.73483 0.61663 0.90077 0.91309 0.78599 0.02496 -0.06192 0.25354 1.17420 0.81430 0.72345 0.72372 0.90348 0.91445 0.91061 0.19139 0.21141 0.21769 1.17420 0.81430 0.72347 0.72369 0.90337 0.91093 0.91426 0.19120 0.20625 0.22282 1.17439 0.81407 0.75280 0.54117 0.93518 0.91561 0.75782 0.10078 0.02502 0.23539 1.17442 0.81403 0.75603 0.55654 0.90283 0.96595 0.73312 -0.04374 0.23605 0.21813 1.17442 0.81414 0.75599 0.52258 0.90931 0.93872 0.75395 -0.04449 0.16090 0.24582 1.17443 0.81415 0.75669 0.52160 0.93351 0.91834 0.74909 0.10504 -0.00841 0.24542 1.17444 0.81416 0.75802 0.52846 0.93343 0.91830 0.74508 0.10930 0.00301 0.24256 0.50495 0.23901 0.50215 0.21203 0.50221 0.21212 0.50494 0.23900 0.50742 0.26628 0.50662 0.26117 0.51182 0.26225 0.50670 0.26126 0.50740 0.26618 0.51183 0.26223 0.51511 0.23937 0.50760 0.19589 0.51561 0.25345 0.51516 0.25065 0.51546 0.25288 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 P O 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 1.024271 -0.651466 -0.820769 -0.820467 0.268171 0.268045 -0.156286 -0.784704 -0.784494 -0.252224 -0.313366 -0.231324 -0.209840 -0.226771 0.256041 0.285818 0.285664 0.256057 0.226305 0.232211 0.225923 0.232041 0.226421 0.225934 0.245521 0.296511 0.230937 0.234185 0.231654 0.00000 3.74210539e-01 -2.01588101e+00 1.00965283e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9511 -5.1239 0.2566 5.2177 -76.5690 -103.2421 -89.2721 -0.8386 0.0640 0.6407 13.1254 -13.5477 0.4223 -0.8386 0.0640 0.6407 -54.8186 -81.5581 -2.0456 -20.1624 -10.9559 -0.2007 12.6196 -2.8172 2.8596 1.6609 -3018.0608 -1072.0324 -563.1594 24.6962 -1.5520 50.4095 15.6239 -2.4147 9.2909 -651.6247 -663.7840 -249.5044 -0.7009 -1.2864 15.5749 0 -881.908623 7.587E-9 1.797E-5 9.7583851,-10.0723558,0.3139707,-0.623476,0.0475544,0.476374 C01 [X(C12H15O1P1)] 0.3742105 -2.015881 0.1009653 @ 0.000013375 0.000085776 -0.000011202 -0.000031082 0.000029913 -0.000004987 0.000036167 -0.000007172 0.000055531 0.000037019 -0.000044238 -0.000045437 -0.000017495 -0.000022227 -0.000016366 -0.000006444 -0.000000188 0.000012670 -0.000013627 0.000002320 0.000003390 0.000017645 -0.000000587 0.000006755 0.000012489 0.000002467 0.000002362 -0.000015739 -0.000037153 -0.000001006 0.000017935 -0.000010128 0.000003902 0.000012845 0.000011480 0.000004629 -0.000011945 -0.000015077 -0.000000256 -0.000010258 0.000008854 0.000000974 -0.000026042 -0.000005351 -0.000027375 0.000006041 -0.000010722 0.000002239 0.000010306 -0.000009890 -0.000001622 -0.000026549 0.000003222 0.000018610 -0.000002201 0.000012690 0.000009008 0.000005280 0.000011251 0.000000198 -0.000005607 -0.000002368 -0.000003028 0.000003145 -0.000002927 -0.000007831 -0.000008136 -0.000001152 -0.000004284 -0.000000901 -0.000002042 0.000005024 0.000008450 0.000007876 0.000000623 -0.000003463 -0.000001165 -0.000006259 0.000000093 -0.000004023 0.000003564 0.000000239 0.000004319 -0.000002010 -0.000001540 -0.000003758 0.000002183 191.10156099999995 AuxInfo=1/0/N:8,9,14,12,13,10,11,3,4,5,6,7,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.4/rA:29P4O1CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s1;s5;s6;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000234141 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.10156099999995 0 1 AuxInfo=1/0/N:8,9,14,12,13,10,11,3,4,5,6,7,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.4/rA:29P4O1CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s1;s5;s6;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-518.inp" -scrdir="/scratch/" chk=000234141-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 000234141 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 31 16 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 30.9737634 15.9949146 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 0 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 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| 0.000131 0.000040 0.041950 0.011366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.923367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.7259946037 178 408 178 55 55 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 0 191.10156099999995 AuxInfo=1/0/N:8,9,14,12,13,10,11,3,4,5,6,7,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.4/rA:29P4O1CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s1;s5;s6;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617794 0.000000 1.897624 3.013202 0.000000 1.898282 3.014449 2.768358 0.000000 2.740145 4.020540 1.524968 2.474430 0.000000 2.740419 4.020828 2.474322 1.525112 1.371496 0.000000 1.872684 2.889949 3.033420 3.032967 3.874531 3.874772 0.000000 4.181517 5.378769 2.579478 3.929147 1.513275 2.577120 5.175650 0.000000 4.181975 5.378852 3.929171 2.579549 2.577345 1.513385 5.176763 3.173148 0.000000 2.889021 4.205797 3.475679 3.476468 3.957146 3.958122 1.415037 5.048533 5.051498 0.000000 2.812777 3.119575 4.157179 4.155499 5.187293 5.186976 1.413675 6.489802 6.489780 2.457143 0.000000 4.196448 5.331660 4.804700 4.804437 5.316904 5.317465 2.444820 6.293528 6.295983 1.413776 2.832976 0.000000 4.143887 4.525595 5.317079 5.315014 6.284115 6.283714 2.443367 7.496572 7.496619 2.832169 1.413434 2.452112 0.000000 4.692029 5.460408 5.583113 5.581600 6.338237 6.338179 2.820567 7.412859 7.413907 2.450199 2.450054 1.415274 1.414559 0.000000 2.505701 3.656563 1.105743 3.565070 2.202384 3.246964 2.956073 2.877778 4.631987 3.139108 4.032364 4.303422 4.990782 5.102731 0.000000 2.472536 3.018303 1.106691 3.476132 2.197909 3.195132 3.832920 2.915009 4.575670 4.471230 4.744470 5.759581 5.973294 6.403688 1.786886 0.000000 2.473052 3.019783 3.476493 1.106631 3.196114 2.198332 3.831899 4.577202 2.914491 4.471674 4.741715 5.758741 5.969967 6.401154 4.412582 3.922922 0.000000 2.506091 3.658197 3.564369 1.105736 3.246152 2.202374 2.954704 4.630490 2.878797 3.139417 4.029363 4.302069 4.987000 5.099551 4.148512 4.411836 1.787074 0.000000 4.551223 5.839343 2.848775 4.550211 2.170488 3.308893 5.196161 1.107883 3.957752 4.868103 6.489935 5.965795 7.346336 7.121314 2.703543 3.283154 5.350025 5.115538 0.000000 4.568615 5.502826 2.854951 4.524408 2.167349 3.286149 5.771428 1.107844 3.916758 5.839712 6.988997 7.109192 8.077623 8.130161 3.231491 2.752235 5.003856 5.375980 1.775073 0.000000 4.926702 6.161911 3.539233 4.268238 2.192475 2.761547 5.905125 1.101970 2.781762 5.655326 7.271248 6.870280 8.248657 8.075548 3.891513 3.920057 4.841404 4.865014 1.786162 1.785343 0.000000 4.564508 5.498518 4.524787 2.848300 3.289319 2.166532 5.765813 3.924606 1.107722 5.836276 6.981169 7.104386 8.069112 8.122902 5.377406 5.004205 2.744498 3.223412 4.842419 4.457601 3.521394 0.000000 4.555312 5.845200 4.549345 2.854424 3.305845 2.170871 5.199459 3.950233 1.107889 4.871224 6.492903 5.967692 7.348428 7.122841 5.114641 5.348447 3.290592 2.710926 4.540191 4.829963 3.532623 1.774899 0.000000 4.927218 6.159285 4.268245 3.539347 2.761773 2.192577 5.910639 2.781639 1.101927 5.665370 7.275461 6.881554 8.254880 8.084771 4.868916 4.837045 3.916572 3.895314 3.545536 3.507485 2.055927 1.785231 1.786650 0.000000 3.041725 4.575828 3.182604 3.185610 3.278128 3.280290 2.187277 4.231601 4.236888 1.097917 3.453054 2.180020 3.930084 3.444547 2.887764 4.270672 4.273621 2.891545 4.035305 5.133759 4.725355 5.133999 4.039665 4.738066 0.000000 2.877600 2.576893 4.368316 4.366796 5.509459 5.509062 2.164642 6.855105 6.854621 3.438964 1.096655 3.929265 2.198609 3.455433 4.412432 4.733108 4.730447 4.410011 6.970057 7.215179 7.675867 7.207105 6.973835 7.677697 4.342949 0.000000 5.067387 6.322431 5.445302 5.445501 5.755223 5.756063 3.438926 6.555063 6.558363 2.178725 3.928725 1.095751 3.444620 2.180723 4.869537 6.451379 6.451151 4.868881 6.115074 7.451779 7.024368 7.448286 6.116460 7.037989 2.508616 5.024998 0.000000 4.989776 5.086939 6.232641 6.230152 7.281490 7.280857 3.436843 8.508186 8.507667 3.927766 2.177624 3.444586 1.095598 2.179946 5.919424 6.786961 6.782947 5.915133 8.365751 9.033783 9.289743 9.024225 8.367746 9.295104 5.025680 2.537479 4.349227 0.000000 5.787815 6.515314 6.633200 6.631457 7.364822 7.364678 3.916502 8.377573 8.378543 3.442318 3.442626 2.179511 2.179868 1.095935 6.086997 7.451492 7.448603 6.083464 8.013565 9.117622 9.016340 9.109951 8.014542 9.026377 4.348210 4.364900 2.509790 2.510529 0.000000 C12H15OP 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 0 191.10156099999995 AuxInfo=1/0/N:8,9,14,12,13,10,11,3,4,5,6,7,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.4/rA:29P4O1CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s1;s5;s6;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0557111 0.3812721 0.3389672 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34791 LenC2= 6516 LenP2D= 21442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.06D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -881.463272465953 -881.126121012335 0.337151453619 -881.631536448595 -0.505415436260 -881.845486683650 -0.213950235055 -881.888845747332 -0.043359063682 -881.906323251278 -0.017477503946 -881.908331877290 -0.002008626011 -881.908568497757 -0.000236620467 -881.908586127185 -0.000017629428 -881.908594084919 -0.000007957734 -881.908595960837 -0.000001875918 -881.908615643639 -0.000019682802 -881.908616026253 -0.000000382615 -881.908615944097 0.000000082156 -881.908616053154 -0.000000109057 -881.908616062806 -0.000000009652 -881.908616062847 -0.000000000041 -881.908616062927 -0.000000000080 -881.908616062970 -0.000000000043 -881.908616063 19 8.780073456560e+02 -4.003373214883e+03 1.275731258561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782492. 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= 15931 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= 7.52D-15 1.11D-09 XBig12= 2.62D+02 9.53D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 6.48D+01 3.64D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 2.35D-01 6.25D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 4.75D-05 8.35D-04. 54 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.87D-08 1.75D-05. 8 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.91D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 7.54D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.235 3.660 143.894 0.042 0.007 117.863 295.496 14.999 303.863 0.118 -0.004 221.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496.300S 2017-12-18T17:52:26.000+01:00 -76.41779 -18.69988 -9.92262 -9.92218 -9.92203 -9.92137 -9.91814 -9.91738 -9.91508 -9.91302 -9.91043 -9.91042 -9.90097 -9.90096 -6.39352 -4.60990 -4.60889 -4.60857 -0.84066 -0.78468 -0.77117 -0.69314 -0.69049 -0.68404 -0.66395 -0.62314 -0.58667 -0.55732 -0.55324 -0.50626 -0.46657 -0.45832 -0.42334 -0.41836 -0.41270 -0.40795 -0.39207 -0.38870 -0.38219 -0.36847 -0.35611 -0.35305 -0.34971 -0.34107 -0.32738 -0.32519 -0.31309 -0.31187 -0.30439 -0.29026 -0.23674 -0.23570 -0.21115 -0.19388 -0.19087 -0.05771 -0.04756 -0.01997 0.02528 0.03859 0.04905 0.05331 0.08564 0.09583 0.10208 0.10773 0.11088 0.12523 0.12736 0.13207 0.13322 0.13836 0.14715 0.14752 0.15869 0.16732 0.19208 0.19501 0.20182 0.20345 0.20697 0.21016 0.21451 0.22963 0.23542 0.24100 0.24752 0.25831 0.26823 0.27460 0.29647 0.30280 0.31487 0.32817 0.33213 0.33262 0.34391 0.34817 0.35423 0.37271 0.37495 0.37541 0.38970 0.39774 0.40778 0.40826 0.43112 0.43269 0.43461 0.44602 0.45393 0.45771 0.46455 0.48883 0.49097 0.49903 0.53825 0.54903 0.55675 0.57593 0.59417 0.61100 0.61568 0.63488 0.64231 0.67214 0.69424 0.72771 0.77596 0.78937 0.82061 0.82405 0.83695 0.88121 0.88827 0.90257 0.94119 0.94626 0.96789 0.99072 0.99885 1.02168 1.03682 1.03942 1.07009 1.07103 1.09037 1.11793 1.11812 1.14497 1.16294 1.20769 1.21920 1.23653 1.25923 1.30922 1.31043 1.33617 1.47641 1.60533 4.76723 4.77377 4.86479 6.45786 22.30490 22.37722 22.54245 22.54773 22.59173 22.62220 22.63609 22.64229 22.64603 22.66920 22.74429 22.76719 41.54793 166.85868 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 P O 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 1.024319 -0.651428 -0.820741 -0.820500 0.268039 0.268100 -0.156360 -0.784599 -0.784475 -0.252107 -0.313498 -0.231317 -0.209825 -0.226783 0.256033 0.285809 0.285676 0.256065 0.226279 0.232185 0.225887 0.232050 0.226417 0.225931 0.245520 0.296543 0.230936 0.234186 0.231658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P O C C C C C C C C C C C C 1.024319 -0.651428 -0.278899 -0.278758 0.268039 0.268100 -0.156360 -0.100248 -0.100077 -0.006587 -0.016956 -0.000381 0.024361 0.004875 0.00000 -4.52413719e-01 -2.00233091e+00 1.51973305e-03 1.86234665e+02 3.66042523e+00 1.43893581e+02 4.17294525e-02 7.25027462e-03 1.17862727e+02 -6.9938 -5.1755 -0.0012 0.0009 0.0013 7.3475 26.6400 39.9588 69.5585 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 26.5518 39.9399 69.5406 86.9509 116.0960 127.5141 149.7331 227.0160 228.0244 243.7124 266.1324 292.5045 320.3610 357.2418 370.3403 398.2061 484.0190 487.8190 493.2401 536.8586 611.2553 669.5513 692.4778 707.9432 711.8579 736.0783 767.5020 836.1124 859.9165 867.4237 907.4000 940.3596 971.3387 980.7018 986.5165 990.2359 1009.9043 1011.9237 1022.4791 1031.1092 1077.0993 1089.9639 1095.6734 1128.6935 1137.0294 1171.3058 1172.6408 1185.9260 1191.6848 1228.4329 1294.9470 1309.0296 1379.4081 1392.1612 1405.0521 1425.1515 1428.6182 1429.4187 1459.8717 1464.3831 1464.6280 1464.8765 1474.6391 1587.8304 1596.9731 1683.4175 2965.9700 2968.2709 2996.2404 2998.1136 3034.2505 3034.9880 3055.7630 3056.1961 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