Gaussian 09 GINC-KIMIK2030 CBGUSER 000223521 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:8,15,13,14,11,12,6,5,7,4,10,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s1s3s6;s7;s7;s11;s12;s13s14;s4;s5;s6;s6;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20382.inp" -scrdir="/scratch/" chk=000223521.chk nprocshared=4 mem=7GB #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 000223521 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 13 13 14 14 15 9 10 9 10 5 6 9 16 7 8 17 10 18 19 11 12 20 21 22 13 23 14 24 15 25 15 26 27 1.4159 1.4184 1.1926 1.1923 1.5499 1.534 1.5277 1.1207 1.5164 1.5285 1.1276 1.5091 1.1091 1.1109 1.4054 1.4012 1.0988 1.0985 1.0952 1.3964 1.089 1.3988 1.0886 1.3991 1.0894 1.3972 1.0894 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 9 4 4 4 7 7 8 4 4 4 10 10 18 5 5 11 5 5 5 20 20 21 1 1 2 1 1 3 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 6 9 16 9 16 16 7 8 17 8 17 17 10 18 19 18 19 19 11 12 12 20 21 22 21 22 22 2 4 4 3 6 6 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 111.1112 115.5169 110.3089 108.0892 104.5136 109.9271 108.2691 109.0482 112.5508 106.6171 113.415 108.0436 106.8246 106.1624 112.2328 112.549 110.7154 110.6731 104.6084 118.5651 122.1575 119.2754 110.8417 111.4796 113.1008 106.7136 107.1644 107.2148 118.6856 109.235 132.0774 118.66 108.9565 132.3834 120.3207 120.1978 119.4803 120.245 120.4817 119.2699 120.1853 119.8729 119.9417 120.2901 119.7483 119.9615 119.6832 120.1189 120.1976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 6 6 6 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 6 6 16 16 4 4 8 8 17 17 4 4 4 7 7 7 17 17 17 4 4 18 18 19 19 5 5 12 12 5 5 11 11 7 7 23 23 7 7 24 24 11 11 25 25 12 12 26 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 4 3 6 7 8 17 7 8 17 7 8 17 10 18 19 10 18 19 10 18 19 1 2 1 2 1 2 11 12 11 12 11 12 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 -179.803 -0.2566 -178.9682 1.1151 -66.3109 60.458 177.2653 175.4755 -57.7557 59.0517 57.2771 -175.9541 -59.1467 -120.1039 118.8099 1.116 1.2848 -119.8014 122.5047 117.2793 -3.8069 -121.5008 124.0944 -56.4417 -0.6752 178.7887 -117.8177 61.6462 -84.5266 94.9617 149.1995 -31.3123 30.9831 -149.5286 -175.5231 65.7591 -55.1459 -51.1263 -169.844 69.251 67.7931 -50.9246 -171.8296 -1.4971 178.6018 120.5605 -59.3405 -123.9148 56.1841 179.3867 -1.0056 -0.1167 179.4911 -179.405 1.2765 0.0798 -179.2388 0.0115 179.8638 -179.599 0.2533 0.0624 -179.8122 179.3892 -0.4854 0.131 179.9386 -179.7212 0.0864 -0.168 -179.9755 179.7063 -0.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6099 LenP2D= 20999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.48D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00209 0.00387 0.00621 0.00931 0.01444 0.01967 0.02070 0.02084 0.02103 0.02110 0.02116 0.02117 0.02124 0.02257 0.03388 0.03895 0.04139 0.04172 0.04611 0.04928 0.05330 0.05401 0.05604 0.05848 0.06115 0.08869 0.10436 0.14736 0.15675 0.15890 0.15962 0.15995 0.16000 0.16002 0.16025 0.16089 0.16903 0.18823 0.19113 0.21742 0.21999 0.22125 0.23518 0.24100 0.25070 0.25179 0.26986 0.28766 0.29539 0.29828 0.30798 0.31377 0.31829 0.31983 0.32625 0.33082 0.33849 0.33986 0.34464 0.34879 0.34904 0.34935 0.35010 0.35499 0.40541 0.41013 0.41577 0.41865 0.45040 0.45745 0.45874 0.48619 0.95655 1.07984 RFO step: Lambda=-5.03118929D-09. 1 2 0.00046300 0.00000016 0.00000015 0.00000009 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 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 2.72867 2.73898 2.33117 2.32726 2.98443 2.91662 2.89550 2.08645 2.89663 2.91922 2.09437 2.88348 2.08780 2.08281 2.68466 2.67973 2.08576 2.08709 2.08900 2.66676 2.07529 2.67268 2.07069 2.67418 2.07056 2.66945 2.07069 2.07019 1.91622 2.01616 1.91490 1.86924 1.82680 1.94949 1.88362 1.90614 1.95657 1.83160 2.00011 1.88202 1.87799 1.85024 1.95984 1.98773 1.88572 1.92078 1.85792 2.07824 2.13953 2.06517 1.92377 1.93440 1.97091 1.87788 1.87623 1.87713 2.11593 1.91280 2.25387 2.11228 1.90016 2.27064 2.11326 2.08341 2.08640 2.10820 2.09631 2.07847 2.09501 2.09279 2.09536 2.09962 2.08979 2.09376 2.08507 2.09856 2.09952 -3.11273 0.06232 -3.09862 0.05693 -1.17995 1.05616 3.08945 3.04414 -1.00294 1.03035 1.00402 -3.04305 -1.00976 -1.92838 2.29935 0.18603 0.17918 -1.87627 2.29359 2.21286 0.15741 -1.95591 2.02134 -1.08338 -0.15212 3.02636 -2.23079 0.94769 -1.34798 1.76926 2.72367 -0.44227 0.63319 -2.53276 -3.10490 1.10129 -1.00616 -0.91958 -2.99658 1.17916 1.17315 -0.90385 -3.01130 -0.15043 3.00680 1.95381 -1.17215 -2.30746 0.84976 3.11299 -0.04530 -0.00529 3.11960 -3.11128 0.05235 0.00613 -3.11342 -0.00098 3.13263 -3.12584 0.00777 -0.00072 -3.13739 3.11906 -0.01761 0.00649 3.13906 -3.12711 0.00546 -0.00566 -3.13822 3.13100 -0.00156 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00002 0.00012 -0.00002 -0.00010 -0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00007 -0.00006 0.00000 0.00009 0.00009 -0.00003 -0.00001 -0.00004 0.00003 0.00004 0.00001 -0.00006 -0.00003 0.00004 -0.00002 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00008 0.00022 0.00014 0.00021 -0.00013 -0.00012 -0.00014 -0.00006 -0.00004 -0.00006 -0.00010 -0.00008 -0.00010 0.00076 0.00084 0.00081 0.00065 0.00072 0.00070 0.00081 0.00088 0.00086 -0.00064 -0.00049 -0.00055 -0.00039 -0.00070 -0.00055 0.00012 0.00012 0.00014 0.00013 0.00008 0.00007 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 0.00002 0.00003 0.00002 -0.00054 -0.00047 -0.00062 -0.00054 -0.00059 -0.00052 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00007 0.00003 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00005 -0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00001 0.00001 0.00003 0.00006 0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00006 -0.00005 0.00001 -0.00001 -0.00001 0.00006 0.00003 0.00004 0.00002 0.00000 0.00000 0.00007 0.00005 0.00009 0.00000 -0.00002 0.00002 0.00009 0.00007 0.00011 -0.00008 -0.00005 -0.00002 0.00001 -0.00009 -0.00006 -0.00032 -0.00030 -0.00028 -0.00025 -0.00032 -0.00030 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00010 0.00010 0.00010 0.00003 0.00004 0.00005 0.00006 0.00001 0.00003 0.00007 0.00004 0.00005 0.00002 -0.00007 -0.00009 -0.00005 -0.00007 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00009 0.00000 -0.00001 -0.00003 0.00017 -0.00002 -0.00010 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00008 -0.00011 -0.00008 0.00001 0.00012 0.00015 -0.00001 -0.00006 -0.00006 0.00003 0.00005 0.00004 -0.00005 -0.00002 0.00005 -0.00002 0.00006 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00007 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00010 0.00027 0.00008 0.00016 -0.00012 -0.00013 -0.00015 0.00000 -0.00001 -0.00003 -0.00008 -0.00009 -0.00010 0.00083 0.00089 0.00090 0.00065 0.00070 0.00072 0.00089 0.00095 0.00097 -0.00073 -0.00054 -0.00057 -0.00039 -0.00079 -0.00061 -0.00020 -0.00018 -0.00014 -0.00012 -0.00024 -0.00023 0.00004 0.00005 0.00005 0.00001 0.00002 0.00001 0.00012 0.00013 0.00012 -0.00051 -0.00042 -0.00057 -0.00048 -0.00057 -0.00049 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 2.72875 2.73898 2.33116 2.32724 2.98461 2.91660 2.89540 2.08643 2.89659 2.91921 2.09436 2.88350 2.08781 2.08281 2.68466 2.67975 2.08577 2.08710 2.08901 2.66677 2.07530 2.67268 2.07069 2.67419 2.07056 2.66946 2.07069 2.07019 1.91621 2.01608 1.91479 1.86916 1.82681 1.94962 1.88378 1.90613 1.95652 1.83154 2.00014 1.88207 1.87803 1.85020 1.95982 1.98778 1.88570 1.92084 1.85789 2.07826 2.13952 2.06516 1.92378 1.93442 1.97091 1.87786 1.87623 1.87712 2.11591 1.91275 2.25394 2.11231 1.90012 2.27065 2.11326 2.08341 2.08639 2.10821 2.09629 2.07848 2.09502 2.09277 2.09537 2.09962 2.08980 2.09375 2.08507 2.09858 2.09950 -3.11263 0.06259 -3.09854 0.05709 -1.18007 1.05603 3.08931 3.04414 -1.00295 1.03033 1.00395 -3.04314 -1.00986 -1.92755 2.30024 0.18693 0.17983 -1.87556 2.29432 2.21375 0.15836 -1.95494 2.02061 -1.08392 -0.15269 3.02597 -2.23158 0.94708 -1.34818 1.76908 2.72353 -0.44240 0.63294 -2.53299 -3.10486 1.10134 -1.00612 -0.91957 -2.99656 1.17917 1.17327 -0.90372 -3.01118 -0.15094 3.00637 1.95324 -1.17263 -2.30804 0.84927 3.11303 -0.04529 -0.00527 3.11960 -3.11132 0.05233 0.00612 -3.11342 -0.00100 3.13260 -3.12584 0.00776 -0.00071 -3.13738 3.11905 -0.01762 0.00650 3.13907 -3.12709 0.00548 -0.00566 -3.13823 3.13100 -0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003193 0.000463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191382e-08 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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 13 13 14 14 15 9 10 9 10 5 6 9 16 7 8 17 10 18 19 11 12 20 21 22 13 23 14 24 15 25 15 26 27 1.4439 1.4494 1.2336 1.2315 1.5793 1.5434 1.5322 1.1041 1.5328 1.5448 1.1083 1.5259 1.1048 1.1022 1.4207 1.4181 1.1037 1.1044 1.1055 1.4112 1.0982 1.4143 1.0958 1.4151 1.0957 1.4126 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 5 6 6 9 4 4 4 7 7 8 4 4 4 10 10 18 5 5 11 5 5 5 20 20 21 1 1 2 1 1 3 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 6 9 16 9 16 16 7 8 17 8 17 17 10 18 19 18 19 19 11 12 12 20 21 22 21 22 22 2 4 4 3 6 6 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 109.7912 115.5175 109.716 107.0995 104.668 111.6977 107.9237 109.2137 112.1034 104.9427 114.598 107.8316 107.6009 106.0111 112.2906 113.8887 108.0437 110.0524 106.4508 119.0742 122.5862 118.3254 110.224 110.8332 112.9247 107.5944 107.5001 107.5515 121.234 109.5954 129.1373 121.025 108.8712 130.0979 121.0809 119.3705 119.5418 120.7911 120.1095 119.0876 120.0354 119.9078 120.0552 120.2996 119.7362 119.9636 119.466 120.2386 120.2934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 6 6 6 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 6 6 16 16 4 4 8 8 17 17 4 4 4 7 7 7 17 17 17 4 4 18 18 19 19 5 5 12 12 5 5 11 11 7 7 23 23 7 7 24 24 11 11 25 25 12 12 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 4 3 6 7 8 17 7 8 17 7 8 17 10 18 19 10 18 19 10 18 19 1 2 1 2 1 2 11 12 11 12 11 12 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 -178.346 3.5708 -177.5378 3.2617 -67.606 60.5137 177.0127 174.4163 -57.464 59.0349 57.5263 -174.354 -57.8551 -110.4881 131.7433 10.6587 10.2665 -107.5021 131.4133 126.7876 9.019 -112.0656 115.814 -62.0729 -8.7156 173.3975 -127.8146 54.2985 -77.2335 101.3713 156.0547 -25.3405 36.2789 -145.1163 -177.8976 63.0991 -57.6489 -52.6879 -171.6912 67.5608 67.2165 -51.7868 -172.5349 -8.6189 172.2767 111.9452 -67.1592 -132.208 48.6876 178.3612 -2.5957 -0.3033 178.7398 -178.2635 2.9994 0.3513 -178.3859 -0.0561 179.4866 -179.0976 0.4451 -0.041 -179.7589 178.7089 -1.0091 0.3716 179.8547 -179.1704 0.3127 -0.3241 -179.8069 179.3932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:8,15,13,14,11,12,6,5,7,4,10,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s1s3s6;s7;s7;s11;s12;s13s14;s4;s5;s6;s6;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246786 0.000000 2.248426 4.464441 0.000000 2.400735 2.489556 3.612068 0.000000 3.534067 3.111428 4.712471 1.549901 0.000000 2.383207 3.601205 2.474754 1.534003 2.608400 0.000000 4.749222 4.518215 5.482263 2.497120 1.516365 3.113963 0.000000 3.634511 3.530116 4.634213 2.560385 1.528503 3.131252 2.545151 0.000000 1.415863 1.192615 3.442848 1.527653 2.525765 2.421044 3.851226 2.999405 0.000000 1.418375 3.443848 1.192269 2.432937 3.600608 1.509059 4.461123 3.711471 2.337327 0.000000 5.646605 5.065074 6.530103 3.253226 2.512443 4.068575 1.405366 3.779060 4.576111 5.462289 0.000000 5.361866 5.583862 5.572867 3.393527 2.554340 3.418132 1.401237 2.960743 4.760096 4.757240 2.421669 0.000000 6.870326 6.439708 7.485527 4.484397 3.804781 5.029088 2.430301 4.925694 5.891346 6.506124 1.396382 2.795585 0.000000 6.640419 6.856209 6.669943 4.588330 3.833481 4.521262 2.427900 4.331893 6.036742 5.929176 2.793107 1.398810 2.417794 0.000000 7.304819 7.225417 7.549740 5.038220 4.325154 5.221981 2.809334 5.152649 6.520029 6.710555 2.423215 2.424950 1.399099 1.397203 0.000000 3.122244 2.862517 4.308310 1.120697 2.176419 2.186545 2.695139 3.506890 2.159413 3.172967 2.951039 3.758468 4.115924 4.728629 4.878676 0.000000 3.990328 2.862842 5.540056 2.161765 1.127592 3.534005 2.151754 2.146045 2.720349 4.382083 2.615991 3.401274 3.989717 4.543516 4.781431 2.460005 0.000000 3.141723 4.328250 2.870084 2.206969 3.356435 1.109085 3.496763 4.120804 3.195228 2.165958 4.183835 3.733824 4.941461 4.568459 5.111426 2.336786 4.219693 0.000000 3.164580 4.359817 2.855460 2.212267 2.654067 1.110867 2.863273 2.841438 3.218580 2.166775 4.032653 2.727628 4.845845 3.831777 4.766705 2.962593 3.746536 1.756578 0.000000 4.722392 4.409739 5.659599 3.514801 2.176900 4.111057 2.749158 1.098833 4.024782 4.781816 3.881815 2.989160 4.885534 4.213139 5.025324 4.336341 2.534844 5.031189 3.667636 0.000000 3.304923 2.982969 4.639949 2.875500 2.184614 3.567570 3.492689 1.098462 2.718307 3.750388 4.600553 4.048115 5.844919 5.422842 6.191858 3.852305 2.431752 4.631724 3.505145 1.763039 0.000000 3.552329 4.091677 4.009603 2.816257 2.202124 2.803776 2.918127 1.095190 3.322993 3.279773 4.293707 2.884718 5.295895 4.237671 5.277242 3.854294 3.090553 3.804149 2.233421 1.765552 1.765826 0.000000 5.612134 4.654707 6.805883 3.288376 2.706569 4.401195 2.168051 4.102224 4.385886 5.668685 1.088969 3.411919 2.152302 3.882018 3.406076 2.772388 2.394242 4.530279 4.604555 4.277371 4.718408 4.788865 0.000000 5.098301 5.621670 5.073486 3.540039 2.782169 3.277320 2.167014 2.650854 4.730284 4.399879 3.414053 1.088570 3.884022 2.151889 3.405236 4.171779 3.768146 3.771394 2.347060 2.716256 3.713623 2.220207 4.320605 0.000000 7.656533 7.049662 8.367225 5.262034 4.668816 5.902045 3.416239 5.875339 6.605200 7.365118 2.156892 3.885019 1.089439 3.405647 2.160070 4.719159 4.672155 5.722522 5.828657 5.822485 6.730807 6.321166 2.474922 4.973444 0.000000 7.285503 7.716882 7.031120 5.418663 4.709764 5.117543 3.412731 4.971851 6.834319 6.438681 3.882515 2.157724 3.406061 1.089415 2.158556 5.649597 5.499044 5.140498 4.277095 4.795387 6.068074 4.688132 4.971421 2.471612 4.306813 0.000000 8.339207 8.292726 8.466751 6.086694 5.413560 6.190636 3.897795 6.210270 7.581576 7.682142 3.409526 3.411760 2.161149 2.160278 1.088461 5.869875 5.845339 5.979979 5.709090 6.029021 7.260007 6.291386 4.303311 4.302397 2.489047 2.488756 0.000000 1.2105943 0.3551896 0.3166536 -9.95483 -9.94495 -9.93941 -9.92837 -9.91823 -9.91811 -9.91752 -9.91680 -9.91645 -9.90307 -1.06692 -1.02441 -0.97379 -0.81059 -0.78273 -0.72714 -0.69551 -0.68022 -0.65423 -0.60630 -0.58105 -0.56372 -0.53623 -0.51880 -0.48772 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85914 0.96403 0.87537 1.19632 1.02206 1.19975 0.35192 0.13328 0.45709 1.13247 0.85915 0.98073 0.82426 1.28874 1.10967 1.00747 0.39271 0.19770 0.33696 1.13248 0.85916 0.98187 0.82072 1.23050 1.17517 0.99885 0.32347 0.27765 0.32722 1.17429 0.81403 0.72641 0.59098 0.86703 0.85523 0.91984 0.07717 -0.01169 0.20625 1.17429 0.81402 0.71947 0.65314 0.85870 0.91104 0.86273 0.04031 0.21204 0.02593 1.17418 0.81419 0.72348 0.66337 0.86914 0.89655 0.94702 0.09672 0.10327 0.27822 1.17437 0.81387 0.75498 0.38471 0.88258 0.86152 0.85403 -0.10623 -0.10519 -0.03709 1.17418 0.81429 0.72124 0.72315 0.93324 0.92767 0.87368 0.24549 0.21152 0.14188 1.17459 0.81379 0.80617 0.25998 0.87840 0.85747 0.72939 0.15181 0.04489 0.14704 1.17459 0.81394 0.80822 0.23528 0.91653 0.81294 0.73904 0.12273 0.04807 0.14009 1.17435 0.81402 0.75194 0.53960 0.90204 0.87715 0.85391 0.10595 0.22988 0.18826 1.17433 0.81399 0.75096 0.54035 0.90667 0.86509 0.86677 0.10702 0.14856 0.20886 1.17439 0.81410 0.75597 0.51500 0.90295 0.86090 0.85641 0.08284 0.08668 0.18278 1.17438 0.81408 0.75445 0.52885 0.89707 0.87343 0.85189 0.04877 0.19343 0.13183 1.17439 0.81414 0.75553 0.52610 0.91506 0.86120 0.84571 0.15760 0.08968 0.10213 0.50512 0.20285 0.50617 0.24258 0.50280 0.21484 0.50245 0.22610 0.51054 0.24500 0.51277 0.23499 0.51730 0.27187 0.51958 0.23574 0.52060 0.24689 0.51881 0.24792 0.51896 0.24753 0.51865 0.24394 -5.8151 -0.6786 -0.5068 5.8765 -106.7760 -95.1556 -81.7502 2.3736 1.2740 -0.6412 -12.2154 -0.5950 12.8104 2.3736 1.2740 -0.6412 -113.1800 -5.3020 -13.9080 -39.2374 -4.0737 -20.7400 7.2369 -0.4517 -0.9649 16.6879 -3499.3347 -870.5900 -449.9065 95.9994 43.1076 -9.4866 33.6673 -19.0516 23.1318 -794.1874 -604.9479 -192.3293 1.2320 -9.7326 -16.8995 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 0 192.12659999999994 AuxInfo=1/0/N:8,15,13,14,11,12,6,5,7,4,10,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s1s3s6;s7;s7;s11;s12;s13s14;s4;s5;s6;s6;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335390 0.000000 2.336121 4.622962 0.000000 2.432432 2.501113 3.659521 0.000000 3.510119 3.143191 4.659048 1.579294 0.000000 2.420682 3.644484 2.503133 1.543409 2.641280 0.000000 4.769820 4.544067 5.456782 2.537138 1.532833 3.170788 0.000000 3.523122 3.602250 4.448481 2.591628 1.544787 3.163730 2.589830 0.000000 1.443949 1.233601 3.527814 1.532230 2.544524 2.434644 3.885205 3.012849 0.000000 1.449405 3.532107 1.231535 2.451436 3.555245 1.525869 4.457577 3.574211 2.367071 0.000000 5.651874 5.038719 6.501861 3.235890 2.546420 4.046809 1.420660 3.862324 4.570207 5.437876 0.000000 5.443730 5.675612 5.586016 3.505104 2.588774 3.582247 1.418052 3.001337 4.859023 4.821503 2.437393 0.000000 6.903721 6.428962 7.476859 4.492988 3.855897 5.032892 2.465705 5.028051 5.906951 6.509939 1.411191 2.822304 0.000000 6.735031 6.941607 6.694524 4.691171 3.884287 4.666539 2.462628 4.400832 6.134501 6.004057 2.816364 1.414324 2.442270 0.000000 7.378470 7.268371 7.563839 5.100042 4.384934 5.297596 2.852931 5.250585 6.583526 6.757561 2.448091 2.451886 1.415117 1.412613 0.000000 3.202880 2.805683 4.444828 1.104101 2.176835 2.204808 2.714550 3.513477 2.146633 3.261026 2.895642 3.857643 4.095921 4.825398 4.927534 0.000000 3.941665 2.845863 5.486225 2.150610 1.108291 3.530758 2.149026 2.156406 2.703999 4.322508 2.666362 3.399566 4.050784 4.568418 4.833590 2.419221 0.000000 3.085832 4.250834 2.881881 2.212757 3.464220 1.104815 3.707411 4.211696 3.110992 2.143181 4.290525 4.101676 5.101900 4.943110 5.391290 2.376133 4.267533 0.000000 3.238841 4.477042 2.818776 2.230396 2.711681 1.102175 2.882597 2.977637 3.292816 2.167109 3.954409 2.857335 4.768757 3.904812 4.750580 2.931702 3.773182 1.767794 0.000000 4.606518 4.457210 5.462851 3.549078 2.187109 4.160746 2.800223 1.103739 4.030462 4.650955 4.004117 3.006924 5.032501 4.281098 5.151404 4.344213 2.540771 5.168612 3.818116 0.000000 3.117148 3.045703 4.415445 2.872278 2.195386 3.557528 3.533965 1.104441 2.690738 3.562114 4.680018 4.093584 5.944866 5.495490 6.290471 3.825613 2.449005 4.629384 3.625673 1.781850 0.000000 3.466030 4.207902 3.782592 2.861175 2.222331 2.847703 2.953947 1.105453 3.368602 3.133710 4.347401 2.933126 5.368135 4.301705 5.354195 3.878000 3.102257 3.907964 2.398005 1.781592 1.782745 0.000000 5.582018 4.570075 6.766033 3.218892 2.731563 4.324491 2.180527 4.184342 4.331525 5.613074 1.098198 3.433775 2.173879 3.914441 3.440232 2.638756 2.460079 4.529340 4.494884 4.407359 4.795963 4.838018 0.000000 5.216900 5.763870 5.118626 3.701855 2.814933 3.533824 2.184159 2.656161 4.875468 4.514361 3.436789 1.095761 3.917755 2.169752 3.437113 4.318224 3.750070 4.218229 2.637930 2.649280 3.733948 2.264752 4.348036 0.000000 7.677244 7.007643 8.356001 5.247484 4.721802 5.873475 3.454655 5.986960 6.598060 7.356533 2.175759 3.917941 1.095694 3.437081 2.180877 4.668982 4.746174 5.826008 5.720273 5.989703 6.839938 6.397731 2.499003 5.013334 0.000000 7.405157 7.829590 7.076469 5.546880 4.763403 5.306672 3.451052 5.032905 6.957333 6.545168 3.912095 2.176785 3.436942 1.095761 2.177694 5.776594 5.520214 5.575167 4.401845 4.841569 6.135821 4.752605 5.010143 2.490594 4.345315 0.000000 8.423118 8.337810 8.490562 6.153129 5.480365 6.270526 3.948425 6.316647 7.650147 7.740155 3.441886 3.445554 2.182681 2.181011 1.095498 5.925544 5.906357 6.268494 5.690265 6.166899 7.368138 6.375570 4.345381 4.340579 2.515580 2.512493 0.000000 1.1690968 0.3508642 0.3129862 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6089 LenP2D= 20927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.03D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.927455611901 -688.795165319343 0.132290292558 -689.151374691551 -0.356209372208 -689.177767468321 -0.026392776770 -689.243561745364 -0.065794277043 -689.270869004155 -0.027307258791 -689.272190936526 -0.001321932371 -689.272236474945 -0.000045538420 -689.272242260279 -0.000005785334 -689.272550222950 -0.000307962671 -689.272548580738 0.000001642211 -689.272550929923 -0.000002349184 -689.272550931349 -0.000000001426 -689.272550985188 -0.000000053839 -689.272550990630 -0.000000005442 -689.272550990907 -0.000000000277 -689.272550990968 -0.000000000061 -689.272550990972 -0.000000000004 -689.272550991 18 6.867526615652e+02 -3.526155393770e+03 1.190904230351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28783663e+00 -2.66963348e-01 -1.99401503e-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 8 8 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 0.011761783 0.002698355 0.002814628 0.008934674 0.071284161 -0.004767203 0.033425284 -0.061729888 0.012737283 -0.001452825 0.003938260 -0.012840478 -0.003550239 0.016790622 -0.000333063 -0.015077578 -0.009760533 -0.001364600 0.006824631 0.008283482 0.000716835 0.003134093 0.003095535 0.006154730 -0.012681436 -0.050165021 -0.002324035 -0.026775408 0.037240408 -0.009383527 0.000184792 0.002141831 -0.003012356 0.002144636 -0.004081786 0.004121253 -0.006170083 0.004477566 -0.008613788 -0.002811595 -0.008853133 0.005760115 -0.009531326 -0.004231229 -0.002065994 0.003538873 0.001050136 0.008669888 0.001049249 -0.011294666 0.000357485 0.003935426 0.001047159 0.002379267 0.005012389 0.001007497 -0.002538132 -0.003080717 0.000910080 0.001093731 0.004008414 0.002074050 -0.000359817 0.001358950 -0.006117293 0.002143920 0.002661727 0.004782812 -0.001984464 0.001879257 -0.001195137 0.004172936 -0.002715422 0.001812050 -0.002946423 -0.001582940 -0.003433602 0.002210701 -0.004424612 -0.001771716 -0.000798891 0.071284161 0.014555106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.283735205044 -689.283747850814 -0.000012645770 -689.283747825561 0.000000025253 -689.283747902629 -0.000000077068 -689.283747946101 -0.000000043472 -689.283747949172 -0.000000003071 -689.283747949326 -0.000000000154 -689.283747949328 -0.000000000003 -689.283747949320 0.000000000009 -689.283747949 9 6.859559733344e+02 -3.504473489040e+03 1.180579520458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 V V V V -18.837060 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0.25406 -0.09649 0.30742 -0.02651 0.17761 -0.46337 -0.20416 -0.50911 0.55169 2.15801 1.52541 0.18935 0.54595 0.26162 0.40713 0.11652 -0.46759 -0.30324 0.17735 -0.59006 -0.13342 0.75370 0.56306 0.03115 0.05321 -0.23421 -0.35772 0.12931 0.04183 -0.50051 -0.52077 0.10163 3.40003 1.69370 -0.16687 -0.60865 0.24772 0.36733 -0.51748 -0.41263 -0.07107 -0.06938 0.00839 -0.05973 0.04358 0.21506 0.09729 -0.05971 -0.88376 -0.52680 0.13061 -0.15424 0.23393 -0.60160 0.07123 -0.48634 -0.96883 0.53628 -0.71234 -0.56355 2.05568 0.39795 -0.66845 -2.53711 1.51270 1.03351 -1.59801 -0.63624 -0.26178 -2.05223 0.00722 0.02782 0.05619 -0.06538 0.07617 0.05034 -0.08069 -0.02333 -0.06964 -0.03473 -0.00181 0.00803 0.01385 -0.07579 -0.03954 -0.00135 -0.00250 0.00403 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85909 0.96656 0.89151 1.18490 1.00747 1.19248 0.35682 0.15950 0.45063 1.13256 0.85908 0.98393 0.84733 1.28770 1.06848 1.01318 0.41075 0.20724 0.35090 1.13257 0.85909 0.98540 0.84314 1.22614 1.13668 1.00566 0.35001 0.28225 0.33428 1.17432 0.81404 0.72756 0.59490 0.85986 0.85097 0.92061 0.07400 0.00397 0.18928 1.17433 0.81401 0.72031 0.66291 0.84533 0.91772 0.85221 0.04623 0.19530 0.03072 1.17420 0.81419 0.72496 0.66589 0.86450 0.89621 0.94320 0.10996 0.10510 0.27036 1.17441 0.81392 0.75370 0.41289 0.87313 0.84560 0.85725 -0.09911 -0.06036 -0.06188 1.17421 0.81431 0.71994 0.73408 0.92754 0.92316 0.86899 0.23911 0.21493 0.14577 1.17469 0.81380 0.80620 0.29029 0.85712 0.84695 0.71432 0.15050 0.03565 0.15655 1.17471 0.81395 0.80952 0.26712 0.88747 0.79638 0.73148 0.12121 0.04214 0.14294 1.17438 0.81405 0.75104 0.55489 0.89434 0.86342 0.85684 0.10322 0.22645 0.17524 1.17438 0.81401 0.75040 0.56205 0.89651 0.84727 0.87268 0.10678 0.15916 0.20898 1.17442 0.81413 0.75561 0.52730 0.89299 0.84653 0.86309 0.07954 0.10247 0.17642 1.17442 0.81411 0.75464 0.53645 0.88740 0.85832 0.85791 0.05376 0.19352 0.11912 1.17442 0.81416 0.75556 0.53797 0.90739 0.84629 0.84860 0.15821 0.10717 0.08797 0.51149 0.19979 0.51278 0.23172 0.50433 0.21337 0.50522 0.21010 0.50872 0.24977 0.51039 0.23864 0.51254 0.27353 0.51577 0.24789 0.51705 0.24477 0.51567 0.25414 0.51575 0.25465 0.51533 0.25101 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 O O 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 -0.201480 -0.161158 -0.155223 -0.209507 -0.259079 -0.568570 0.490437 -0.762029 0.153923 0.213069 -0.413866 -0.392215 -0.232494 -0.249652 -0.237749 0.288729 0.255501 0.282299 0.284680 0.241508 0.250976 0.213932 0.236342 0.238187 0.230189 0.229598 0.233655 0.00000 -2.23666467e+00 -3.11110813e-01 -3.12575637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6850 -0.7908 -0.7945 5.7945 -105.6204 -96.3419 -81.7814 2.1362 0.0366 0.4209 -11.0391 -1.7607 12.7998 2.1362 0.0366 0.4209 -107.3281 -9.4259 -17.2818 -37.7771 -9.3179 -26.3118 5.3384 -1.5468 -2.6138 20.9275 -3509.6407 -881.5567 -481.1488 81.1085 20.4638 -32.2701 57.2209 -26.1287 37.5447 -802.0165 -617.5046 -201.1134 15.4340 -16.7642 -20.6939 0 -689.2837479 4.517E-9 1.205E-5 -8.207314,-1.3090426,9.5163566,1.5882365,0.0272447,0.3129274 C01 [X(C12H12O3)] -2.2366647 -0.3111108 -0.3125756 @ 0.000008851 -0.000005124 0.000000613 -0.000006105 -0.000005018 -0.000009089 -0.000003510 0.000025892 -0.000007113 0.000037779 -0.000012725 -0.000027784 -0.000028725 0.000016576 0.000020725 0.000001398 0.000010701 -0.000002188 0.000008460 0.000003505 -0.000001718 0.000001564 0.000004946 -0.000016494 -0.000032797 0.000033299 -0.000022600 0.000019310 -0.000002523 0.000014096 -0.000004492 -0.000009538 -0.000000316 0.000001782 -0.000004302 0.000006359 -0.000004191 -0.000013288 0.000003025 0.000006397 -0.000007652 0.000013671 -0.000002204 -0.000012656 0.000006611 -0.000011158 -0.000001352 0.000003450 -0.000002055 -0.000001811 -0.000011445 -0.000001976 -0.000005806 0.000005813 0.000002225 -0.000000054 0.000002352 -0.000000257 0.000010881 -0.000001728 0.000001770 0.000015108 -0.000007350 0.000005926 0.000007731 0.000000433 -0.000007833 -0.000008728 -0.000005649 0.000008208 0.000002565 0.000006453 -0.000006422 -0.000017162 0.000002862 0.000007032 -0.000006195 0.000013939 0.000001026 -0.000017270 0.000013071 192.12659999999994 AuxInfo=1/0/N:8,15,13,14,11,12,6,5,7,4,10,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s1s3s6;s7;s7;s11;s12;s13s14;s4;s5;s6;s6;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000223521 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:8,15,13,14,11,12,6,5,7,4,10,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s1s3s6;s7;s7;s11;s12;s13s14;s4;s5;s6;s6;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-601.inp" -scrdir="/scratch/" chk=000223521-Freq.chk nprocshared=4 mem=3GB #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 000223521 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000197 0.000063 0.047204 0.013425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.385495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.6542288294 174 408 174 54 54 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 27 27 27 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 0 192.12659999999994 AuxInfo=1/0/N:8,15,13,14,11,12,6,5,7,4,10,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s1s3s6;s7;s7;s11;s12;s13s14;s4;s5;s6;s6;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335390 0.000000 2.336122 4.622962 0.000000 2.432432 2.501113 3.659520 0.000000 3.510119 3.143191 4.659047 1.579294 0.000000 2.420682 3.644484 2.503133 1.543408 2.641280 0.000000 4.769820 4.544067 5.456781 2.537138 1.532833 3.170787 0.000000 3.523122 3.602249 4.448480 2.591628 1.544787 3.163730 2.589830 0.000000 1.443949 1.233601 3.527814 1.532230 2.544524 2.434644 3.885205 3.012849 0.000000 1.449405 3.532107 1.231535 2.451435 3.555245 1.525869 4.457577 3.574211 2.367071 0.000000 5.651874 5.038719 6.501861 3.235891 2.546421 4.046809 1.420660 3.862324 4.570207 5.437876 0.000000 5.443731 5.675612 5.586016 3.505104 2.588774 3.582248 1.418052 3.001337 4.859023 4.821503 2.437393 0.000000 6.903721 6.428961 7.476858 4.492988 3.855897 5.032892 2.465705 5.028051 5.906950 6.509939 1.411190 2.822304 0.000000 6.735032 6.941607 6.694523 4.691171 3.884288 4.666539 2.462628 4.400832 6.134501 6.004057 2.816364 1.414324 2.442271 0.000000 7.378471 7.268371 7.563839 5.100043 4.384934 5.297596 2.852931 5.250585 6.583527 6.757561 2.448092 2.451886 1.415117 1.412614 0.000000 3.202880 2.805684 4.444828 1.104101 2.176835 2.204808 2.714550 3.513477 2.146633 3.261026 2.895641 3.857643 4.095920 4.825398 4.927533 0.000000 3.941665 2.845862 5.486225 2.150611 1.108291 3.530758 2.149027 2.156406 2.703999 4.322508 2.666363 3.399566 4.050784 4.568419 4.833590 2.419221 0.000000 3.085833 4.250835 2.881881 2.212756 3.464219 1.104815 3.707409 4.211695 3.110991 2.143181 4.290525 4.101676 5.101899 4.943110 5.391290 2.376132 4.267533 0.000000 3.238841 4.477042 2.818776 2.230396 2.711681 1.102176 2.882596 2.977637 3.292816 2.167109 3.954409 2.857336 4.768757 3.904812 4.750580 2.931701 3.773182 1.767793 0.000000 4.606517 4.457209 5.462850 3.549078 2.187109 4.160746 2.800223 1.103739 4.030462 4.650954 4.004117 3.006924 5.032501 4.281098 5.151404 4.344213 2.540771 5.168611 3.818116 0.000000 3.117148 3.045702 4.415444 2.872278 2.195387 3.557529 3.533966 1.104442 2.690738 3.562114 4.680019 4.093585 5.944867 5.495490 6.290472 3.825614 2.449005 4.629384 3.625673 1.781850 0.000000 3.466031 4.207901 3.782592 2.861175 2.222331 2.847703 2.953946 1.105452 3.368603 3.133710 4.347401 2.933126 5.368135 4.301705 5.354195 3.877999 3.102257 3.907963 2.398005 1.781592 1.782745 0.000000 5.582018 4.570075 6.766032 3.218893 2.731563 4.324491 2.180527 4.184342 4.331525 5.613073 1.098198 3.433775 2.173879 3.914442 3.440232 2.638756 2.460080 4.529340 4.494884 4.407358 4.795963 4.838018 0.000000 5.216901 5.763870 5.118626 3.701855 2.814933 3.533824 2.184159 2.656161 4.875468 4.514361 3.436790 1.095762 3.917755 2.169752 3.437113 4.318224 3.750070 4.218228 2.637930 2.649280 3.733949 2.264752 4.348036 0.000000 7.677245 7.007643 8.356002 5.247485 4.721802 5.873476 3.454655 5.986960 6.598061 7.356533 2.175759 3.917942 1.095694 3.437082 2.180877 4.668982 4.746175 5.826008 5.720274 5.989703 6.839939 6.397731 2.499003 5.013335 0.000000 7.405157 7.829590 7.076468 5.546880 4.763404 5.306672 3.451052 5.032905 6.957333 6.545168 3.912096 2.176785 3.436942 1.095760 2.177694 5.776593 5.520215 5.575167 4.401845 4.841570 6.135822 4.752606 5.010143 2.490594 4.345316 0.000000 8.423119 8.337810 8.490562 6.153130 5.480366 6.270527 3.948426 6.316647 7.650147 7.740155 3.441886 3.445554 2.182681 2.181012 1.095498 5.925544 5.906358 6.268494 5.690265 6.166900 7.368139 6.375571 4.345381 4.340579 2.515580 2.512493 0.000000 C12H12O3 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 0 192.12659999999994 AuxInfo=1/0/N:8,15,13,14,11,12,6,5,7,4,10,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s1s3s6;s7;s7;s11;s12;s13s14;s4;s5;s6;s6;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1690967 0.3508642 0.3129862 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= 6555 NPrTT= 33762 LenC2= 6089 LenP2D= 20927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.03D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.940770566815 -688.704465297662 0.236305269152 -689.141476076073 -0.437010778410 -689.214778160804 -0.073302084731 -689.246062637716 -0.031284476912 -689.282263177195 -0.036200539479 -689.283553828759 -0.001290651565 -689.283626171911 -0.000072343152 -689.283642633167 -0.000016461256 -689.283645297755 -0.000002664588 -689.283843253135 -0.000197955380 -689.283843027478 0.000000225657 -689.283843545389 -0.000000517912 -689.283843778380 -0.000000232991 -689.283843842696 -0.000000064316 -689.283843844513 -0.000000001817 -689.283843844864 -0.000000000351 -689.283843844910 -0.000000000046 -689.283843844930 -0.000000000020 -689.283843845 19 6.859554220979e+02 -3.504472737061e+03 1.180579242288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 2.51D+02 8.29D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 9.47D+01 2.07D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 3.74D-01 9.50D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 2.07D-04 1.23D-03. 54 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 2.40D-08 2.04D-05. 8 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 3.60D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.13D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.987 6.005 134.067 -14.996 10.214 93.725 261.620 15.406 292.933 -37.553 33.653 161.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1343.100S Sun Dec 3 11:28:39 2017 -18.83707 -18.79415 -18.79406 -10.05883 -10.05617 -9.95751 -9.94778 -9.94384 -9.93382 -9.92272 -9.92235 -9.92163 -9.92148 -9.92117 -9.90696 -1.04690 -1.00270 -0.96196 -0.80327 -0.77756 -0.72398 -0.69118 -0.67784 -0.65337 -0.60196 -0.57642 -0.56044 -0.53365 -0.51793 -0.48258 -0.47354 -0.44340 -0.43162 -0.42765 -0.41828 -0.40767 -0.40592 -0.39388 -0.38990 -0.38904 -0.38054 -0.35995 -0.35648 -0.34480 -0.34160 -0.32910 -0.31870 -0.31028 -0.30890 -0.29440 -0.26808 -0.24676 -0.24272 -0.23512 -0.09144 -0.07083 -0.05422 -0.04963 0.03794 0.06427 0.07453 0.07875 0.08229 0.08475 0.09430 0.10436 0.11186 0.12206 0.12649 0.13461 0.13812 0.14265 0.14802 0.16061 0.16579 0.18151 0.19545 0.20186 0.20624 0.21733 0.22839 0.23770 0.24929 0.25613 0.26433 0.26761 0.27361 0.27776 0.29534 0.31310 0.31981 0.32413 0.32502 0.33238 0.34724 0.35691 0.35774 0.36171 0.37036 0.38236 0.39095 0.39604 0.40121 0.41250 0.41696 0.42429 0.43994 0.44421 0.45523 0.47191 0.48032 0.49589 0.50501 0.50897 0.52700 0.53760 0.58067 0.58998 0.60619 0.62394 0.63017 0.65673 0.68388 0.68495 0.70492 0.73386 0.74256 0.76422 0.79112 0.80114 0.83760 0.86654 0.86942 0.88557 0.90262 0.91515 0.92412 0.94014 0.96815 0.99926 1.02784 1.04180 1.06079 1.07846 1.10382 1.10975 1.13196 1.15839 1.17403 1.19798 1.21949 1.29151 1.33209 1.36966 1.41058 1.49489 1.61893 1.68182 1.69542 22.28881 22.35696 22.43575 22.52252 22.53869 22.55371 22.60542 22.62358 22.64131 22.66729 22.68311 22.76323 41.47281 41.50421 41.52004 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 O O 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 -0.201439 -0.161139 -0.155206 -0.209412 -0.259366 -0.568569 0.490395 -0.761872 0.153885 0.212996 -0.413836 -0.392257 -0.232510 -0.249578 -0.237788 0.288708 0.255589 0.282307 0.284715 0.241489 0.250945 0.213920 0.236339 0.238209 0.230203 0.229595 0.233679 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 15 O O O C C C C C C C C C C C C -0.201439 -0.161139 -0.155206 0.079296 -0.003777 -0.001546 0.490395 -0.055518 0.153885 0.212996 -0.177497 -0.154048 -0.002307 -0.019983 -0.004109 0.00000 2.24981401e+00 1.66161545e-01 -3.28424840e-01 1.60986966e+02 6.00541936e+00 1.34067014e+02 -1.49959079e+01 1.02140636e+01 9.37245886e+01 -0.0008 -0.0008 -0.0003 4.4670 10.7900 18.9185 30.7215 47.7817 56.8055 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4914 47.6739 56.5229 82.7735 135.1003 168.5465 218.9990 239.3146 259.8527 278.5387 366.2387 373.6670 403.1612 473.8496 499.3352 515.6450 535.7281 578.3331 599.0835 617.6209 627.6285 693.1904 706.5915 753.5777 765.7071 796.7454 814.0407 847.5863 855.1545 921.6428 944.9827 978.3831 984.5791 990.6174 998.3743 1021.9362 1026.9635 1043.7632 1061.5031 1091.6955 1105.1551 1139.9021 1168.4135 1175.4954 1194.2186 1208.2089 1236.8233 1259.2783 1286.9536 1302.3926 1331.4255 1350.3226 1384.1385 1405.6591 1441.0315 1443.3251 1482.0720 1488.2915 1491.7828 1592.3868 1613.5334 1697.9197 1768.8055 2989.8731 2995.0172 3025.5510 3043.2962 3079.0752 3087.3750 3090.3864 3110.3187 3125.9960 3137.6067 3148.5221 3165.9129 4.9275 5.8074 3.5546 5.1062 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