Gaussian 09 GINC-KIMIK2033 CBGUSER 000230170 EM64L-G09RevD.01 4-Jan-2018 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:8,9,15,10,11,13,14,5,4,6,12,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s3s5;s4;s4;s6;s6;s2;s10s12;s11s12;s2;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16640.inp" -scrdir="/scratch/" chk=000230170.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 000230170 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 4 7 12 15 7 8 9 16 6 7 17 18 10 11 19 20 21 22 23 24 13 25 14 26 13 14 27 28 29 30 31 1.4825 1.369 1.3778 1.4475 1.2098 1.5193 1.5184 1.1129 1.5022 1.5083 1.1146 1.1136 1.411 1.3981 1.0956 1.0975 1.0985 1.0952 1.1004 1.0973 1.3867 1.0946 1.4003 1.09 1.4128 1.3983 1.0879 1.084 1.0936 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 1 8 8 9 6 6 6 7 7 17 5 5 10 1 1 3 4 4 4 19 19 20 4 4 4 22 22 23 6 6 13 6 6 14 2 2 13 10 10 12 11 11 12 2 2 2 29 29 30 1 2 4 4 4 4 4 4 5 5 5 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 15 15 15 15 15 15 7 15 8 9 16 9 16 16 7 17 18 17 18 18 10 11 11 3 5 5 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 29 30 31 30 31 31 118.4415 117.8662 102.5259 107.8148 107.0487 114.2538 112.5484 111.8477 111.401 109.8451 111.3527 108.5236 109.8999 105.6207 119.8968 120.2976 119.799 122.362 108.8463 128.7652 111.3016 111.2717 111.3978 108.1357 107.8352 106.6961 111.6859 110.8777 111.6716 107.5694 107.7673 107.046 120.5179 119.3591 120.1157 120.7359 120.2487 119.0154 112.5365 125.697 121.7665 118.6998 121.7975 119.5025 118.4783 119.8045 121.7171 110.3528 110.3606 101.7556 111.9871 110.9756 110.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 15 15 12 12 12 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 7 7 17 17 18 18 6 6 17 17 18 18 5 5 11 11 5 5 10 10 6 6 25 25 6 6 26 26 2 2 14 14 2 2 13 13 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 4 4 7 7 12 12 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 8 9 16 3 5 13 14 29 30 31 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 10 11 1 3 1 3 1 3 13 25 13 25 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 160.1231 -78.9875 41.503 -2.3857 179.3318 179.6384 -0.3238 62.2941 -62.0117 -179.8542 178.9717 -60.3431 58.5829 62.6227 -176.6922 -57.7662 -66.3553 54.3299 173.2558 -172.6638 67.3788 -51.9071 -59.4202 -179.3776 61.3365 69.9089 -50.0485 -169.3344 -55.9726 124.9685 64.3065 -114.7524 -179.0484 1.8928 -118.9595 62.9013 119.986 -58.1532 4.9429 -173.1964 -178.5833 2.3954 0.4803 -178.541 178.4741 -1.5468 -0.5857 179.3934 -0.0546 -179.8669 178.9593 -0.853 0.26 -179.8613 -179.7194 0.1594 179.7591 -0.4242 -0.2769 179.5397 -179.8656 0.2581 0.1754 -179.7009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6671 LenP2D= 21888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.66D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00153 0.00262 0.00417 0.00680 0.01064 0.01505 0.01982 0.01990 0.02028 0.02065 0.02094 0.02100 0.02103 0.02108 0.02157 0.02323 0.04042 0.04147 0.05144 0.05294 0.05563 0.05671 0.05746 0.05778 0.06390 0.08033 0.09829 0.09977 0.10594 0.13089 0.15311 0.15806 0.15921 0.15961 0.15998 0.16001 0.16011 0.16017 0.16060 0.16071 0.16096 0.16150 0.16557 0.17769 0.18651 0.20918 0.22099 0.23011 0.23409 0.24019 0.24484 0.25140 0.25464 0.27549 0.29999 0.30560 0.31163 0.32038 0.32265 0.32360 0.32619 0.32690 0.33618 0.33893 0.33910 0.33967 0.34085 0.34185 0.34223 0.34276 0.34400 0.34548 0.34742 0.34987 0.35579 0.36151 0.39603 0.40968 0.41653 0.44571 0.45393 0.46584 0.47252 0.48466 0.52172 0.88678 RFO step: Lambda=-7.03174357D-09. 1 2 0.00133908 0.00000060 0.00000035 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.85888 2.63377 2.65478 2.76646 2.37076 2.89097 2.90062 2.09012 2.89037 2.88325 2.08929 2.08132 2.68680 2.66977 2.08841 2.08515 2.08665 2.08915 2.08382 2.08691 2.65569 2.07091 2.67475 2.07241 2.68053 2.67551 2.06787 2.06756 2.09338 2.09343 2.07855 2.04056 2.04994 1.83715 1.89460 1.86439 1.99333 1.94684 1.92054 1.94288 1.92046 1.92767 1.86749 1.90632 1.89755 2.10532 2.11051 2.06735 2.15996 1.93705 2.18605 1.91764 1.93572 1.93160 1.89287 1.89195 1.89300 1.91779 1.93349 1.92917 1.88826 1.89217 1.90198 2.11042 2.08337 2.08933 2.11897 2.08600 2.07822 2.01177 2.17693 2.09448 2.09349 2.11976 2.06993 2.08162 2.08510 2.11647 1.94364 1.94461 1.83542 1.91105 1.91403 1.91372 2.69977 -1.44227 0.62811 -0.04852 3.07730 -3.13717 0.00401 1.06736 -1.07192 3.13925 -3.12381 -1.03128 1.07059 1.08303 -3.10762 -1.00575 -1.10827 0.98427 3.08614 -3.12168 1.07601 -1.03407 -1.07816 3.11953 1.00946 1.12692 -0.95858 -3.06865 -1.10304 2.03831 0.96426 -2.17758 3.05931 -0.08253 -1.78902 1.33652 2.39532 -0.76233 0.34421 -2.81344 -3.13545 0.01899 0.00638 -3.12237 3.13366 -0.00762 -0.00817 3.13373 -0.00025 3.14044 3.12845 -0.01404 0.00378 -3.13765 -3.13812 0.00364 3.13691 -0.00380 -0.00428 3.13819 -3.13861 0.00281 0.00255 -3.13922 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00014 -0.00002 0.00001 0.00006 -0.00002 -0.00005 0.00001 0.00001 0.00007 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00008 -0.00003 -0.00006 0.00013 -0.00002 0.00004 -0.00012 0.00006 0.00002 0.00000 -0.00001 0.00004 -0.00006 0.00007 -0.00001 0.00006 0.00002 -0.00008 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00009 -0.00005 0.00002 -0.00007 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00011 0.00021 0.00020 -0.00033 -0.00039 0.00014 0.00005 -0.00001 0.00001 0.00000 -0.00062 -0.00061 -0.00063 -0.00061 -0.00060 -0.00061 -0.00075 -0.00074 -0.00075 -0.00045 -0.00039 -0.00036 -0.00049 -0.00043 -0.00040 -0.00038 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0.00001 0.00001 0.00001 -0.00019 -0.00022 -0.00025 0.00009 -0.00002 -0.00004 0.00008 -0.00001 -0.00004 -0.00003 -0.00041 -0.00037 -0.00040 -0.00043 -0.00039 -0.00042 -0.00035 -0.00031 -0.00034 0.00009 0.00007 0.00005 0.00012 0.00010 0.00007 0.00008 0.00006 0.00003 0.00045 0.00044 0.00044 0.00043 0.00045 0.00043 0.00082 0.00070 0.00086 0.00075 0.00079 0.00068 -0.00004 -0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00005 0.00004 0.00001 0.00008 0.00008 -0.00004 -0.00004 -0.00009 -0.00007 0.00004 0.00006 0.00010 -0.00012 -0.00004 0.00001 0.00006 -0.00001 -0.00008 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00001 -0.00004 0.00008 0.00001 -0.00001 -0.00013 0.00002 -0.00001 0.00002 0.00002 0.00008 -0.00007 0.00007 0.00000 0.00003 0.00007 -0.00010 0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00001 -0.00004 -0.00024 -0.00041 0.00010 0.00014 -0.00002 -0.00003 -0.00002 -0.00103 -0.00098 -0.00103 -0.00104 -0.00099 -0.00103 -0.00110 -0.00105 -0.00109 -0.00036 -0.00032 -0.00031 -0.00037 -0.00033 -0.00032 -0.00030 -0.00026 -0.00026 0.00044 0.00044 0.00040 0.00040 0.00050 0.00050 0.00133 0.00116 0.00136 0.00119 0.00125 0.00108 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00004 0.00004 0.00001 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00005 -0.00003 -0.00001 0.00001 2.85898 2.63365 2.65475 2.76646 2.37083 2.89096 2.90054 2.09012 2.89037 2.88330 2.08927 2.08132 2.68683 2.66975 2.08841 2.08515 2.08666 2.08915 2.08383 2.08691 2.65567 2.07092 2.67476 2.07241 2.68056 2.67552 2.06788 2.06757 2.09338 2.09344 2.07855 2.04057 2.04995 1.83711 1.89459 1.86435 1.99341 1.94685 1.92053 1.94275 1.92048 1.92766 1.86751 1.90634 1.89762 2.10525 2.11058 2.06735 2.15999 1.93712 2.18595 1.91768 1.93573 1.93157 1.89288 1.89194 1.89298 1.91778 1.93348 1.92923 1.88825 1.89217 1.90195 2.11043 2.08334 2.08934 2.11896 2.08601 2.07821 2.01176 2.17696 2.09446 2.09349 2.11979 2.06991 2.08165 2.08509 2.11645 1.94363 1.94462 1.83541 1.91105 1.91404 1.91372 2.69969 -1.44228 0.62807 -0.04876 3.07689 -3.13707 0.00414 1.06734 -1.07194 3.13923 -3.12485 -1.03226 1.06957 1.08200 -3.10861 -1.00678 -1.10937 0.98321 3.08504 -3.12204 1.07568 -1.03438 -1.07853 3.11920 1.00913 1.12662 -0.95884 -3.06891 -1.10260 2.03875 0.96466 -2.17717 3.05981 -0.08202 -1.78768 1.33768 2.39668 -0.76114 0.34546 -2.81237 -3.13546 0.01895 0.00637 -3.12241 3.13366 -0.00764 -0.00817 3.13372 -0.00024 3.14045 3.12849 -0.01401 0.00378 -3.13765 -3.13810 0.00365 3.13694 -0.00377 -0.00429 3.13819 -3.13865 0.00278 0.00254 -3.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.004644 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.843662e-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 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 4 7 12 15 7 8 9 16 6 7 17 18 10 11 19 20 21 22 23 24 13 25 14 26 13 14 27 28 29 30 31 1.5129 1.3937 1.4049 1.4639 1.2546 1.5298 1.5349 1.106 1.5295 1.5258 1.1056 1.1014 1.4218 1.4128 1.1051 1.1034 1.1042 1.1055 1.1027 1.1043 1.4053 1.0959 1.4154 1.0967 1.4185 1.4158 1.0943 1.0941 1.1078 1.1078 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 12 1 1 1 8 8 9 6 6 6 7 7 17 5 5 10 1 1 3 4 4 4 19 19 20 4 4 4 22 22 23 6 6 13 6 6 14 2 2 13 10 10 12 11 11 12 2 2 2 29 29 30 1 2 4 4 4 4 4 4 5 5 5 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 15 15 15 15 15 15 7 15 8 9 16 9 16 16 7 17 18 17 18 18 10 11 11 3 5 5 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 29 30 31 30 31 31 116.9157 117.4529 105.2612 108.5526 106.8214 114.2093 111.546 110.0389 111.3189 110.034 110.4474 106.9994 109.2239 108.7214 120.6262 120.9233 118.4505 123.7568 110.985 125.2515 109.8724 110.9087 110.6727 108.4534 108.4007 108.4609 109.8814 110.7807 110.5331 108.1896 108.4132 108.9756 120.9181 119.3684 119.7095 121.4083 119.5187 119.073 115.2659 124.7292 120.0049 119.9483 121.4534 118.5983 119.2683 119.4672 121.2646 111.3623 111.4178 105.1618 109.4952 109.6657 109.6479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 15 15 12 12 12 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 7 7 17 17 18 18 6 6 17 17 18 18 5 5 11 11 5 5 10 10 6 6 25 25 6 6 26 26 2 2 14 14 2 2 13 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 4 4 7 7 12 12 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 8 9 16 3 5 13 14 29 30 31 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 10 11 1 3 1 3 1 3 13 25 13 25 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 154.6851 -82.636 35.9883 -2.78 176.3162 -179.7464 0.2297 61.1554 -61.4163 179.8656 -178.9814 -59.0879 61.3403 62.0533 -178.0532 -57.625 -63.4992 56.3943 176.8225 -178.8593 61.6506 -59.2477 -61.7739 178.7359 57.8377 64.5677 -54.9224 -175.8207 -63.1998 116.7863 55.248 -124.7659 175.2854 -4.7285 -102.503 76.5769 137.2416 -43.6785 19.7217 -161.1985 -179.648 1.088 0.3656 -178.8985 179.5456 -0.4369 -0.4681 179.5495 -0.0143 179.9338 179.2472 -0.8047 0.2163 -179.7739 -179.8012 0.2085 179.7319 -0.2178 -0.2454 179.805 -179.8289 0.1612 0.1461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,9,15,10,11,13,14,5,4,6,12,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s3s5;s4;s4;s6;s6;s2;s10s12;s11s12;s2;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.243805 0.000000 2.260662 6.512127 0.000000 1.482513 8.258014 2.737544 0.000000 2.341616 5.654327 2.454312 3.744808 0.000000 3.410722 4.153285 3.092311 4.698237 1.502230 0.000000 1.368972 6.357068 1.209772 2.450529 1.508328 2.487034 0.000000 2.341574 9.398085 4.132821 1.519261 4.625128 5.720868 3.616311 0.000000 2.425065 7.834737 3.179355 1.518445 4.372749 4.895027 3.103084 2.551293 0.000000 4.205348 3.604134 3.075908 5.259114 2.521996 1.410957 3.023368 6.506081 5.274023 0.000000 4.181861 3.709192 4.362926 5.496124 2.516016 1.398060 3.602562 6.322396 5.554839 2.430222 0.000000 5.929800 1.377773 5.307300 7.018221 4.283741 2.781729 5.046347 8.126681 6.732437 2.408422 2.404894 0.000000 5.428561 2.320862 4.329280 6.422708 3.799396 2.429145 4.334338 7.681348 6.205411 1.386671 2.809978 1.412812 0.000000 5.422950 2.470204 5.341287 6.632389 3.807652 2.432391 4.772697 7.537541 6.458933 2.815022 1.400304 1.398331 2.455909 0.000000 8.097599 1.447527 7.671360 9.149437 6.554935 5.076732 7.364800 10.160922 8.684211 4.823749 4.271502 2.420322 3.663129 2.873906 0.000000 2.098536 8.631351 2.465815 1.112906 4.016368 5.039873 2.591942 2.200780 2.191344 5.395134 6.042520 7.402342 6.616584 7.171678 9.646562 0.000000 3.078243 6.096206 2.796177 4.397737 1.114606 2.153110 2.141404 5.230241 5.214635 2.856549 3.209836 4.766326 4.149009 4.413490 7.058322 4.441084 0.000000 2.344971 6.176544 3.308051 3.825510 1.113644 2.171444 2.158414 4.359498 4.555732 3.453450 2.618805 4.804201 4.599790 4.017565 6.880703 4.300954 1.775112 0.000000 3.332036 10.259826 4.854951 2.172039 5.652923 6.705771 4.527954 1.095571 2.848782 7.395844 7.326624 9.026931 8.541885 8.493897 11.035461 2.598306 6.242033 5.444264 0.000000 2.586248 9.800783 4.347647 2.173154 4.604799 5.888964 3.762027 1.097533 3.499627 6.741801 6.536677 8.476949 8.003307 7.842727 10.580307 2.524233 5.011916 4.257338 1.775785 0.000000 2.573320 9.205665 4.659935 2.175444 4.704007 5.676183 3.938706 1.098477 2.814785 6.610598 6.037732 7.953560 7.698325 7.219705 9.828117 3.114129 5.440151 4.240742 1.773166 1.761807 0.000000 3.394991 8.761585 4.050691 2.175832 5.442317 5.977958 4.118328 2.829924 1.095228 6.284890 6.629300 7.718390 7.170677 7.487814 9.602744 2.616015 6.240581 5.608722 2.690196 3.846359 3.171540 0.000000 2.742639 7.149387 2.665890 2.169652 4.207168 4.502136 2.909594 3.499762 1.100369 4.605719 5.282996 6.114549 5.456179 6.054234 8.104789 2.482859 5.016047 4.639217 3.843134 4.327862 3.825266 1.771416 0.000000 2.628156 7.484421 3.767873 2.177200 4.402414 4.757470 3.415640 2.845061 1.097255 5.298574 5.146666 6.409831 6.110470 5.988188 8.180247 3.105220 5.381833 4.411700 3.250371 3.830041 2.667184 1.771135 1.767101 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6.557089 5.137703 7.554516 10.380465 9.136811 5.058805 4.208187 2.735629 4.031668 2.864624 1.093594 9.957984 6.965398 6.785097 11.314506 10.704374 10.017921 10.108998 8.628705 8.620840 6.060906 4.746049 4.439037 2.404954 0.000000 7.856026 2.095936 7.656879 8.837227 6.566657 5.138066 7.282469 9.775389 8.264038 5.055513 4.208026 2.733774 4.026902 2.864932 1.093633 9.432932 7.218417 6.790919 10.610990 10.269468 9.358693 9.139435 7.757035 7.655252 6.051235 4.745094 4.430641 2.406201 1.813156 0.000000 9.041405 1.987105 8.457135 10.037102 7.509876 6.013824 8.255952 11.107002 9.500040 5.585130 5.314401 3.258524 4.304154 3.928460 1.098005 10.490074 7.974263 7.904572 11.951530 11.555478 10.804691 10.378198 8.850859 9.027861 6.459171 6.020924 4.328307 3.696089 1.805891 1.805805 0.000000 1.4647531 0.2322941 0.2292053 -9.95561 -9.94549 -9.90833 -9.90524 -9.90104 -9.89914 -9.89343 -9.89271 -9.88611 -9.88325 -1.02186 -0.97652 -0.93931 -0.78228 -0.73368 -0.70877 -0.68202 -0.66101 -0.62897 -0.61797 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85927 0.95106 0.88771 1.04909 1.18570 1.20024 0.22050 0.38075 0.39470 1.13229 0.85938 0.94372 0.89113 1.05324 1.19382 1.20361 0.23176 0.35703 0.39397 1.13243 0.85924 0.97125 0.83521 1.23418 1.10227 1.08111 0.42109 0.37271 0.21462 1.17448 0.81410 0.75255 0.52268 0.75746 0.92681 0.85365 0.02542 0.09787 0.04075 1.17416 0.81412 0.72020 0.73161 0.88208 0.93634 0.90000 0.10270 0.23820 0.18020 1.17432 0.81403 0.75253 0.36671 0.87014 0.84629 0.89545 -0.06019 0.02245 -0.15022 1.17456 0.81391 0.80848 0.21583 0.83668 0.75554 0.88309 0.06142 0.11014 0.05761 1.17421 0.81429 0.72777 0.68305 0.90148 0.92962 0.89953 0.17465 0.22331 0.17576 1.17420 0.81433 0.72769 0.67624 0.92918 0.89092 0.91586 0.21789 0.15724 0.20064 1.17436 0.81402 0.75262 0.54240 0.90122 0.83561 0.89160 0.08242 0.23080 0.10425 1.17437 0.81400 0.75116 0.55116 0.89403 0.83196 0.89956 0.13713 0.18408 0.20664 1.17444 0.81401 0.77877 0.29704 0.77758 0.85797 0.91341 -0.00235 0.06924 -0.00443 1.17432 0.81407 0.75018 0.53788 0.90436 0.83270 0.90369 0.08769 0.17334 0.19129 1.17427 0.81412 0.74569 0.50696 0.90745 0.86534 0.88863 0.10765 0.23830 0.11813 1.17432 0.81428 0.75140 0.67929 0.87969 0.85934 0.91388 0.16873 0.13078 0.16953 0.51091 0.25863 0.50288 0.25909 0.50591 0.25063 0.51220 0.27830 0.51204 0.25551 0.51055 0.26231 0.51188 0.27120 0.50986 0.23166 0.51026 0.26368 0.51253 0.21977 0.51959 0.24574 0.51427 0.22915 0.51989 0.23504 0.51722 0.26105 0.51716 0.26109 0.51432 0.24183 -0.1014 2.0870 2.1703 3.0127 -72.4011 -86.8138 -89.3931 4.2224 3.4004 -0.4207 10.4682 -3.9444 -6.5238 4.2224 3.4004 -0.4207 38.1271 -7.4901 -5.0707 23.1376 45.4068 7.6594 16.6518 -0.4612 1.8120 17.1504 -4709.2569 -600.6302 -527.1782 34.0623 96.1955 -96.4406 -15.2817 -25.2075 0.6758 -931.2252 -990.6411 -190.2073 -2.8591 -15.8754 -51.3483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,9,15,10,11,13,14,5,4,6,12,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s3s5;s4;s4;s6;s6;s2;s10s12;s11s12;s2;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.132412 0.000000 2.336572 6.778545 0.000000 1.512856 8.084902 2.793086 0.000000 2.406967 5.774450 2.472119 3.817724 0.000000 3.344800 4.245457 3.205494 4.636350 1.529520 0.000000 1.393730 6.479524 1.254554 2.477938 1.525751 2.522737 0.000000 2.418168 9.228374 4.188495 1.529838 4.782940 5.723914 3.677385 0.000000 2.474362 7.527522 3.305574 1.534940 4.453684 4.801873 3.182229 2.573384 0.000000 4.204533 3.686109 3.285138 5.246075 2.564495 1.421795 3.136370 6.544923 5.176661 0.000000 4.006777 3.763793 4.460749 5.316268 2.560528 1.412784 3.597104 6.190299 5.347759 2.435433 0.000000 5.807152 1.404851 5.520896 6.848647 4.373517 2.844011 5.132074 7.981959 6.450962 2.444862 2.442831 0.000000 5.371095 2.384696 4.559691 6.333037 3.860535 2.459623 4.442134 7.626911 5.999723 1.405333 2.817168 1.418477 0.000000 5.227971 2.498885 5.484278 6.402349 3.869555 2.466486 4.792303 7.333146 6.158474 2.828076 1.415415 1.415819 2.454634 0.000000 7.910530 1.463945 7.902446 8.893291 6.651092 5.149323 7.440856 9.887071 8.309986 4.895458 4.303823 2.452148 3.725089 2.889530 0.000000 2.116725 8.539010 2.437049 1.106043 4.048827 4.989932 2.570340 2.192385 2.177806 5.415317 5.894685 7.296630 6.584238 6.997258 9.477456 0.000000 3.216402 6.224309 2.687264 4.523996 1.105603 2.172652 2.129937 5.489810 5.287219 2.838572 3.304986 4.861246 4.174684 4.517751 7.188128 4.522018 0.000000 2.434606 6.265493 3.312611 3.943494 1.101385 2.174740 2.155822 4.578972 4.727277 3.469977 2.648037 4.869745 4.632791 4.061044 6.943280 4.349200 1.793624 0.000000 3.398647 10.033880 4.859869 2.170518 5.785686 6.683489 4.560295 1.105137 2.846434 7.392791 7.179648 8.836043 8.437972 8.260675 10.709025 2.555051 6.460408 5.656542 0.000000 2.652896 9.723240 4.363786 2.182380 4.764932 5.926462 3.798229 1.103414 3.524876 6.835732 6.446109 8.411848 8.023615 7.702807 10.395980 2.524883 5.317541 4.444883 1.791878 0.000000 2.669018 8.988417 4.776766 2.179999 4.926282 5.706247 4.053029 1.104209 2.824209 6.651584 5.917719 7.782036 7.624220 6.998503 9.496350 3.107668 5.768286 4.559883 1.791928 1.791209 0.000000 3.441270 8.430533 4.094969 2.175405 5.507267 5.882014 4.157360 2.845740 1.105529 6.165280 6.438078 7.424599 6.941179 7.195252 9.211975 2.544864 6.284342 5.782658 2.672924 3.854213 3.196669 0.000000 2.740775 6.815588 2.797499 2.184732 4.194139 4.331364 2.946701 3.522289 1.102712 4.431675 5.019767 5.786242 5.189930 5.712920 7.725753 2.495018 4.959937 4.704981 3.849565 4.351832 3.827731 1.788650 0.000000 2.717938 7.187030 4.005106 2.182824 4.596242 4.755399 3.596449 2.825016 1.104343 5.275539 5.005371 6.161122 5.954161 5.723375 7.799822 3.096549 5.567677 4.707660 3.200973 3.826813 2.626511 1.792496 1.796524 0.000000 4.264290 4.552625 2.753541 5.148849 2.762220 2.179615 3.003326 6.541797 5.163709 1.095880 3.428732 3.437087 2.168512 3.923886 5.857488 5.092215 2.757347 3.824573 7.318422 6.787000 6.826626 6.068637 4.334881 5.486088 0.000000 3.922630 4.661492 4.886656 5.287860 2.762410 2.173800 3.823249 5.907772 5.477970 3.432003 1.096670 3.432782 3.913818 2.171319 4.957647 5.976654 3.567937 2.389446 6.942908 6.081969 5.506350 6.566196 5.367730 5.028163 4.338303 0.000000 6.184477 2.560686 5.060335 7.011818 4.748650 3.458840 5.177778 8.387474 6.578671 2.185696 3.911241 2.166905 1.094271 3.436024 4.021416 7.155298 4.938832 5.609846 9.128197 8.817509 8.457447 7.431160 5.657845 6.622086 2.519551 5.007841 0.000000 5.933415 2.792622 6.460453 7.094414 4.733438 3.448754 5.676371 7.879046 6.812475 3.922040 2.173493 2.193059 3.454470 1.094107 2.589618 7.790329 5.419546 4.728921 8.806625 8.261372 7.408263 7.827306 6.471774 6.232282 5.017836 2.486540 4.348159 0.000000 8.094663 2.133482 8.186447 9.210926 6.639948 5.197835 7.619102 10.132378 8.789121 5.123562 4.227561 2.775498 4.093188 2.875501 1.107767 9.807477 7.108453 6.819354 11.024026 10.543927 9.714146 9.752731 8.267433 8.268179 6.126984 4.749822 4.518584 2.385454 0.000000 7.607898 2.134191 7.861383 8.506865 6.651375 5.206042 7.324338 9.405677 7.835507 5.130600 4.231656 2.778207 4.097826 2.876819 1.107797 9.186805 7.334521 6.853009 10.189128 9.980198 8.927231 8.699285 7.346472 7.212545 6.130619 4.751584 4.522068 2.381664 1.809267 0.000000 8.899420 2.048232 8.762060 9.822163 7.648487 6.129027 8.390681 10.857763 9.153061 5.717920 5.370161 3.329377 4.432673 3.962288 1.099920 10.376136 8.143807 7.996835 11.642641 11.402831 10.481254 10.005182 8.513941 8.659399 6.600828 6.054204 4.488122 3.683448 1.804735 1.804562 0.000000 1.2505034 0.2415604 0.2323998 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= 175 175 175 175 176 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6692 LenP2D= 21915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.19D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.327196177168 -691.365468385236 -0.038272208068 -691.538249821079 -0.172781435843 -690.890350873929 0.647898947150 -691.583736121548 -0.693385247619 -691.647242400001 -0.063506278453 -691.648505337096 -0.001262937095 -691.648599569044 -0.000094231948 -691.648615594233 -0.000016025188 -691.648747167252 -0.000131573019 -691.648747100899 0.000000066353 -691.648747424135 -0.000000323236 -691.648747497692 -0.000000073557 -691.648747523501 -0.000000025809 -691.648747524539 -0.000000001038 -691.648747524593 -0.000000000054 -691.648747524588 0.000000000005 -691.648747525 17 6.890383825211e+02 -3.539851495858e+03 1.196584937329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98761537e-02 8.21102736e-01 8.53870601e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 1 1 1 1 -0.003581007 0.009283835 0.017356184 0.009615059 0.000852110 -0.007411658 0.004146525 -0.027170741 -0.063139089 -0.004051806 -0.002367290 0.002333770 -0.001776435 -0.009874997 0.016309885 -0.002548066 -0.002487430 0.002670992 -0.001760664 0.012542257 0.051608161 -0.007422467 0.000430351 0.002243290 0.004949469 0.002484258 -0.010233817 -0.006495576 -0.007380278 -0.005032181 -0.002267593 0.001589921 0.004342234 0.000195934 -0.007047224 -0.011441574 -0.000106462 0.001124262 0.001225113 0.003411312 0.003721196 0.002414370 0.005885977 -0.004088798 -0.011802921 -0.000738997 0.005122558 0.000190841 -0.001130993 0.002519828 -0.003523725 0.001036773 -0.000891521 -0.008464967 -0.005051591 0.001453250 -0.003734354 -0.000874873 -0.004502697 0.001097630 0.003227148 0.003660375 0.000202849 -0.006021996 0.001286502 -0.002786399 0.000792516 -0.001712301 -0.001797633 0.000005063 0.002624903 0.005546174 -0.000150136 -0.000369213 0.000203585 -0.002660106 0.000539803 0.003603743 0.002887202 -0.000155482 -0.002674438 0.003861858 0.004444689 0.003604110 0.003366383 0.000432462 0.008892650 -0.001285824 0.008591943 0.003698811 0.004543373 0.005343469 0.004498365 0.063139089 0.010322133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.659703995993 -691.659731338604 -0.000027342611 -691.659731220725 0.000000117879 -691.659731419039 -0.000000198314 -691.659731439765 -0.000000020726 -691.659731449462 -0.000000009697 -691.659731449865 -0.000000000402 -691.659731449872 -0.000000000007 -691.659731449895 -0.000000000023 -691.659731450 9 6.882593628079e+02 -3.520015147932e+03 1.187131305492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85923 0.95402 0.90186 1.08036 1.13645 1.18842 0.27914 0.33664 0.40223 1.13233 0.85936 0.94549 0.90153 1.07077 1.16434 1.19338 0.26975 0.33729 0.39289 1.13253 0.85917 0.97446 0.85847 1.19884 1.12446 1.05465 0.42363 0.38317 0.24660 1.17451 0.81408 0.75117 0.53455 0.76417 0.91782 0.83859 0.03735 0.08680 0.04764 1.17420 0.81413 0.72185 0.73474 0.86186 0.93715 0.90743 0.09733 0.22664 0.18146 1.17438 0.81405 0.75233 0.39302 0.85216 0.84525 0.88809 -0.03235 0.00488 -0.14364 1.17468 0.81392 0.80933 0.25045 0.81767 0.75272 0.85191 0.07831 0.09985 0.06087 1.17423 0.81432 0.72656 0.69061 0.89489 0.92190 0.90104 0.17216 0.21529 0.17700 1.17423 0.81434 0.72744 0.68169 0.92112 0.89406 0.90318 0.20600 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192.12659999999994 AuxInfo=1/0/N:8,9,15,10,11,13,14,5,4,6,12,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s3s5;s4;s4;s6;s6;s2;s10s12;s11s12;s2;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000230170 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:8,9,15,10,11,13,14,5,4,6,12,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s3s5;s4;s4;s6;s6;s2;s10s12;s11s12;s2;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17446.inp" -scrdir="/scratch/" chk=000230170-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 000230170 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000177 0.000051 0.072121 0.031045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.951183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.9647486954 182 424 182 56 56 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,9,15,10,11,13,14,5,4,6,12,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s3s5;s4;s4;s6;s6;s2;s10s12;s11s12;s2;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.132412 0.000000 2.336573 6.778545 0.000000 1.512855 8.084901 2.793086 0.000000 2.406967 5.774450 2.472119 3.817724 0.000000 3.344801 4.245457 3.205495 4.636350 1.529520 0.000000 1.393731 6.479524 1.254553 2.477937 1.525752 2.522738 0.000000 2.418168 9.228374 4.188496 1.529838 4.782940 5.723914 3.677385 0.000000 2.474362 7.527522 3.305575 1.534940 4.453684 4.801873 3.182228 2.573384 0.000000 4.204533 3.686109 3.285137 5.246075 2.564494 1.421794 3.136370 6.544923 5.176661 0.000000 4.006777 3.763793 4.460749 5.316267 2.560527 1.412783 3.597104 6.190299 5.347758 2.435433 0.000000 5.807152 1.404851 5.520896 6.848646 4.373516 2.844010 5.132074 7.981959 6.450961 2.444862 2.442831 0.000000 5.371094 2.384696 4.559691 6.333036 3.860535 2.459623 4.442134 7.626910 5.999722 1.405333 2.817168 1.418477 0.000000 5.227972 2.498885 5.484279 6.402349 3.869555 2.466486 4.792304 7.333146 6.158474 2.828077 1.415416 1.415819 2.454635 0.000000 7.910530 1.463945 7.902446 8.893291 6.651092 5.149322 7.440856 9.887071 8.309986 4.895458 4.303823 2.452148 3.725089 2.889529 0.000000 2.116726 8.539011 2.437050 1.106043 4.048827 4.989933 2.570341 2.192384 2.177806 5.415317 5.894685 7.296630 6.584238 6.997259 9.477456 0.000000 3.216402 6.224309 2.687263 4.523995 1.105603 2.172653 2.129937 5.489810 5.287219 2.838572 3.304985 4.861245 4.174684 4.517752 7.188128 4.522019 0.000000 2.434606 6.265494 3.312611 3.943493 1.101385 2.174741 2.155823 4.578972 4.727277 3.469977 2.648036 4.869745 4.632792 4.061044 6.943279 4.349200 1.793624 0.000000 3.398647 10.033879 4.859869 2.170518 5.785687 6.683489 4.560295 1.105138 2.846433 7.392791 7.179648 8.836043 8.437971 8.260675 10.709025 2.555051 6.460408 5.656542 0.000000 2.652896 9.723239 4.363786 2.182380 4.764932 5.926463 3.798228 1.103413 3.524875 6.835731 6.446108 8.411848 8.023614 7.702808 10.395979 2.524882 5.317541 4.444883 1.791878 0.000000 2.669018 8.988417 4.776766 2.179999 4.926282 5.706247 4.053028 1.104209 2.824208 6.651584 5.917719 7.782035 7.624219 6.998503 9.496349 3.107667 5.768286 4.559883 1.791929 1.791209 0.000000 3.441270 8.430533 4.094970 2.175406 5.507268 5.882015 4.157360 2.845741 1.105529 6.165280 6.438078 7.424598 6.941179 7.195253 9.211975 2.544864 6.284343 5.782658 2.672924 3.854213 3.196669 0.000000 2.740775 6.815588 2.797500 2.184732 4.194140 4.331365 2.946701 3.522289 1.102712 4.431675 5.019767 5.786243 5.189929 5.712921 7.725753 2.495018 4.959937 4.704982 3.849565 4.351831 3.827731 1.788649 0.000000 2.717938 7.187030 4.005107 2.182824 4.596242 4.755399 3.596449 2.825017 1.104343 5.275539 5.005371 6.161122 5.954160 5.723376 7.799822 3.096549 5.567677 4.707660 3.200973 3.826812 2.626511 1.792496 1.796525 0.000000 4.264291 4.552624 2.753541 5.148849 2.762221 2.179616 3.003327 6.541797 5.163709 1.095880 3.428732 3.437087 2.168512 3.923887 5.857488 5.092216 2.757348 3.824574 7.318423 6.787000 6.826626 6.068637 4.334881 5.486088 0.000000 3.922631 4.661491 4.886657 5.287860 2.762410 2.173800 3.823250 5.907773 5.477970 3.432003 1.096670 3.432782 3.913818 2.171319 4.957646 5.976655 3.567938 2.389447 6.942908 6.081969 5.506350 6.566196 5.367731 5.028164 4.338304 0.000000 6.184476 2.560686 5.060335 7.011817 4.748649 3.458840 5.177778 8.387473 6.578671 2.185696 3.911241 2.166905 1.094270 3.436024 4.021415 7.155297 4.938832 5.609846 9.128197 8.817508 8.457446 7.431159 5.657845 6.622085 2.519551 5.007841 0.000000 5.933414 2.792622 6.460453 7.094413 4.733438 3.448754 5.676372 7.879046 6.812475 3.922041 2.173493 2.193059 3.454471 1.094106 2.589618 7.790329 5.419546 4.728921 8.806625 8.261371 7.408262 7.827306 6.471774 6.232281 5.017837 2.486539 4.348159 0.000000 8.094663 2.133482 8.186447 9.210926 6.639948 5.197835 7.619102 10.132378 8.789121 5.123562 4.227561 2.775499 4.093188 2.875500 1.107766 9.807477 7.108453 6.819355 11.024026 10.543927 9.714146 9.752731 8.267434 8.268179 6.126984 4.749822 4.518584 2.385455 0.000000 7.607898 2.134191 7.861384 8.506865 6.651375 5.206042 7.324338 9.405677 7.835507 5.130601 4.231656 2.778207 4.097826 2.876819 1.107797 9.186805 7.334522 6.853010 10.189128 9.980197 8.927231 8.699285 7.346473 7.212545 6.130619 4.751584 4.522067 2.381664 1.809268 0.000000 8.899421 2.048233 8.762061 9.822163 7.648487 6.129026 8.390682 10.857763 9.153061 5.717920 5.370162 3.329378 4.432674 3.962288 1.099921 10.376136 8.143808 7.996836 11.642641 11.402831 10.481254 10.005182 8.513941 8.659399 6.600829 6.054204 4.488123 3.683448 1.804734 1.804562 0.000000 C12H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,9,15,10,11,13,14,5,4,6,12,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s3s5;s4;s4;s6;s6;s2;s10s12;s11s12;s2;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2505034 0.2415604 0.2323999 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= 7503 NPrTT= 38038 LenC2= 6692 LenP2D= 21915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.19D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.346843470313 -691.340359663783 0.006483806530 -691.511114038825 -0.170754375041 -691.046628228112 0.464485810712 -691.622013681739 -0.575385453627 -691.657332346594 -0.035318664855 -691.659780477781 -0.002448131188 -691.659878019792 -0.000097542011 -691.659884444069 -0.000006424277 -691.659793612869 0.000090831200 -691.659793725953 -0.000000113084 -691.659793907337 -0.000000181384 -691.659794032415 -0.000000125078 -691.659794075311 -0.000000042896 -691.659794076446 -0.000000001135 -691.659794076555 -0.000000000109 -691.659794076556 -0.000000000001 -691.659794076567 -0.000000000011 -691.659794077 18 6.882591340800e+02 -3.520015007344e+03 1.187131330492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742839. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.57D+02 8.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 7.54D+01 2.22D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 3.40D-01 7.41D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 1.51D-04 1.62D-03. 52 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.15D-08 8.87D-06. 4 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 8.47D-13 1.54D-07. 1 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 4.11D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 429 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.717 14.993 117.332 -9.752 12.472 119.439 275.955 38.473 209.153 -28.621 53.037 239.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1515.500S Thu Jan 4 17:53:37 2018 -18.79861 -18.79068 -18.75435 -10.02368 -9.96217 -9.96040 -9.95042 -9.91397 -9.91328 -9.90719 -9.90577 -9.90162 -9.90029 -9.89189 -9.88799 -0.99919 -0.96597 -0.92281 -0.77787 -0.72826 -0.70612 -0.67828 -0.65862 -0.62696 -0.61911 -0.55941 -0.55161 -0.52268 -0.49208 -0.47755 -0.44799 -0.42903 -0.42591 -0.41159 -0.40690 -0.39971 -0.39695 -0.38707 -0.37732 -0.37437 -0.35742 -0.35377 -0.34598 -0.33877 -0.33193 -0.32311 -0.31523 -0.30951 -0.30482 -0.28682 -0.27766 -0.27058 -0.25113 -0.22530 -0.22243 -0.18844 -0.04571 -0.03673 -0.01923 0.04480 0.05985 0.08544 0.09096 0.09554 0.10065 0.11179 0.11585 0.12415 0.13602 0.14345 0.14623 0.15378 0.15864 0.16288 0.16826 0.16998 0.17129 0.17622 0.18307 0.18857 0.19344 0.19725 0.20267 0.21171 0.21259 0.23136 0.23353 0.26303 0.26663 0.27673 0.28443 0.29172 0.29484 0.29862 0.30677 0.31496 0.31827 0.32926 0.33860 0.33994 0.35009 0.35752 0.36638 0.37213 0.38000 0.38728 0.39720 0.40040 0.40972 0.41882 0.42992 0.43375 0.43720 0.44582 0.47745 0.47997 0.49635 0.50514 0.51887 0.53918 0.54522 0.59229 0.61123 0.62589 0.65127 0.66316 0.67552 0.70026 0.74609 0.77562 0.78485 0.80498 0.82400 0.83526 0.84203 0.85116 0.86882 0.88208 0.92242 0.93862 0.94994 0.96926 0.98426 0.99880 1.01322 1.03770 1.04443 1.05197 1.06137 1.06826 1.08486 1.09196 1.10010 1.12057 1.13993 1.14464 1.16287 1.19916 1.24583 1.26064 1.29400 1.34895 1.38933 1.47083 1.66877 1.74031 1.78657 22.27779 22.44051 22.48225 22.51237 22.54079 22.57950 22.62328 22.62621 22.63022 22.66687 22.71237 22.78461 41.52100 41.53851 41.56057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H H H -0.270782 -0.267118 -0.256035 0.033097 -0.656751 0.451963 0.290442 -0.688044 -0.678431 -0.341885 -0.420531 0.317841 -0.348434 -0.349688 -0.538256 0.234228 0.240471 0.234049 0.208240 0.231364 0.223378 0.210464 0.254724 0.220640 0.261018 0.230198 0.249897 0.239104 0.220117 0.219816 0.244907 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 -0.270782 -0.267118 -0.256035 0.267325 -0.182232 0.451963 0.290442 -0.025063 0.007397 -0.080867 -0.190333 0.317841 -0.098537 -0.110584 0.146584 0.00000 5.92007125e-02 1.04428484e+00 8.03979440e-01 1.83717407e+02 1.49928394e+01 1.17332381e+02 -9.75186084e+00 1.24716104e+01 1.19438852e+02 -0.0004 0.0004 0.0006 4.4005 5.3845 12.0419 19.6875 22.1054 45.1307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8909 22.0541 45.0649 71.1520 86.0598 116.7854 155.9153 175.2865 198.0970 211.6014 236.0294 250.4611 283.2741 322.5018 346.5708 375.0777 408.2162 414.7782 417.0408 455.5128 502.1609 520.8373 587.2898 631.2390 681.7497 711.2708 758.1167 766.3127 805.2924 822.5402 844.8027 876.6333 923.7597 927.9970 930.4939 942.0382 947.4105 968.8854 989.5219 1005.2252 1089.0072 1106.0356 1112.7736 1123.2900 1157.2853 1157.7368 1181.8021 1183.9300 1204.2096 1229.6096 1231.1615 1284.2206 1311.1961 1324.1585 1336.4147 1381.7470 1387.1242 1398.7185 1418.5140 1436.6873 1452.2533 1457.7355 1465.3513 1466.6438 1473.9720 1474.2426 1488.1500 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1.4822 0.6639 0.7769 0.9272 1.3593 1.3674 0.6240 0.8869 0.7412 0.9894 0.7579 4.9316 1.6207 1.3650 1.0911 0.9192 1.0684 1.0535 1.6147 1.0234 1.5371 2.1315 3.4667 1.4580 1.4389 1.3407 1.5565 1.4413 1.4165 5.5821 1.4189 3.8079 1.4259 1.3650 1.3165 1.3252 1.3313 1.3465 1.3791 1.3676 3.1820 10.4778 11.2126 13.1791 5.3215 5.4549 5.4685 5.6811 5.8648 6.0246 6.1647 6.1949 6.2080 6.2276 6.2548 6.3079 6.2781 6.3250 6.4402 6.4828 0.6299 0.4880 0.3049 2.1091 1.6561 5.1820 3.0740 1.6953 0.0251 6.3582 0.2859 1.3462 4.9049 1.0784 1.7028 1.7549 8.3692 1.1417 3.5415 0.9690 9.4602 20.2855 16.6977 0.5554 3.5848 4.7830 12.0482 7.2832 33.1303 5.4780 45.6319 4.5869 46.3756 2.6545 2.6003 1.6968 26.8668 1.4736 39.9956 14.2173 267.0019 11.0695 0.2960 75.4910 3.0595 12.4891 54.0753 16.5044 5.6977 160.2427 157.4488 46.0719 11.5241 10.1725 3.3806 29.3796 6.1530 16.6653 3.4690 11.1644 17.9642 5.9474 3.3116 13.2039 15.1030 50.6510 22.5488 121.2700 9.0204 62.2408 140.3041 68.2482 14.4283 23.5790 17.1542 7.9929 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