Gaussian 09 GINC-KIMIK2019 CBGUSER 000271724 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 183.07956099999996 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:26POOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8850.inp" -scrdir="/scratch/" chk=000271724.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 000271724 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 31 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 8 4 6 5 7 14 6 15 16 17 18 19 20 21 9 10 11 22 12 23 13 24 13 25 26 1.7182 1.7235 1.8684 1.4526 1.4408 1.5389 1.5246 1.1153 1.531 1.1047 1.1116 1.11 1.1063 1.0934 1.0986 1.0984 1.3953 1.3956 1.4007 1.0916 1.4001 1.0938 1.3986 1.0879 1.3987 1.0878 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 2 2 2 5 5 7 4 4 4 6 6 15 3 3 3 5 5 17 4 4 4 19 19 20 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 8 4 6 5 7 14 7 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 101.7865 99.5781 99.7446 112.3531 111.6054 110.2081 102.8184 109.1429 112.2846 111.3535 110.6816 111.9468 110.2567 109.135 110.359 109.0763 105.8697 111.7114 101.6144 110.4404 111.2508 112.6533 108.5975 112.071 111.0966 110.5074 108.3675 108.3862 106.1918 119.2167 119.4616 121.2869 119.1556 121.8469 118.9933 119.2288 121.3859 119.3808 120.1086 119.8909 120.0004 120.05 119.9257 120.0239 120.1667 119.9123 119.9208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 8 2 8 2 2 3 3 1 1 1 1 1 1 2 2 2 7 7 7 14 14 14 2 2 2 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 3 3 8 8 8 8 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 4 6 6 9 10 9 10 5 7 14 5 17 18 6 15 16 6 15 16 6 15 16 19 20 21 19 20 21 19 20 21 3 17 18 3 17 18 3 17 18 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 -55.5404 -157.6954 54.7813 156.804 157.8296 -24.2895 53.9923 -128.1268 60.6997 -179.422 -61.881 -60.4433 -179.1366 65.772 -60.7606 175.9738 60.0884 -174.7361 61.9984 -53.8871 60.5112 -62.7544 -178.6398 -179.4791 -58.0875 59.52 -61.0481 60.3435 177.951 64.0741 -174.5342 -56.9268 61.3919 174.182 -63.603 -175.4003 -62.6102 59.6047 -59.4911 53.299 175.5139 177.3209 -3.4316 -0.52 178.7274 -177.1728 3.5967 0.663 -178.5676 0.0115 179.8742 -179.2577 0.605 -0.2973 179.9226 178.9489 -0.8311 0.3441 -179.8421 -179.5185 0.2954 -0.1996 179.9865 179.5802 -0.2336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29231 LenC2= 5468 LenP2D= 18062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.04D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00394 0.00582 0.01050 0.01517 0.01860 0.02028 0.02096 0.02106 0.02114 0.02146 0.02166 0.02245 0.02448 0.03649 0.03815 0.04427 0.04995 0.05554 0.05640 0.05769 0.06091 0.07814 0.08238 0.08994 0.09693 0.11685 0.12830 0.13264 0.15440 0.15836 0.15940 0.15986 0.16003 0.16009 0.16101 0.16172 0.16774 0.17364 0.18016 0.19668 0.20899 0.21884 0.22040 0.22224 0.23511 0.24990 0.27599 0.28491 0.29800 0.30300 0.32113 0.32479 0.32710 0.33030 0.33186 0.33858 0.34008 0.34461 0.34486 0.34650 0.34979 0.35065 0.35143 0.36390 0.39757 0.41683 0.42174 0.45812 0.45959 0.46301 0.48246 RFO step: Lambda=-2.11598367D-08. 1 2 0.00040754 0.00000010 0.00000005 0.00000002 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 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 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 3.40675 3.41531 3.52723 2.82471 2.80421 2.92666 2.88994 2.10691 2.91944 2.09599 2.09062 2.08385 2.10325 2.08993 2.08674 2.08446 2.67542 2.67571 2.67266 2.07314 2.66739 2.06737 2.67152 2.07023 2.67647 2.07065 2.07126 1.68328 1.68787 1.68796 1.95982 1.93973 1.91580 1.84385 1.89562 1.98261 1.90086 1.92297 1.96425 1.90685 1.89642 1.90414 1.90576 1.88480 1.94383 1.82953 1.92045 1.94599 1.92468 1.89684 1.93227 1.92176 1.92397 1.89736 1.89919 1.88844 2.06670 2.11883 2.09766 2.09414 2.09725 2.09179 2.08970 2.08364 2.10985 2.09148 2.09369 2.09802 2.09708 2.09215 2.09396 2.09632 2.09325 2.09361 -1.04180 -2.74471 1.02823 2.73106 -2.29334 0.84884 2.29105 -0.84995 1.11705 -3.02212 -0.95944 -1.11926 3.05719 1.02056 -1.05540 3.10983 1.05737 -3.11512 1.05011 -1.00235 1.01787 -1.10009 3.13064 3.11941 -1.06518 1.01708 -1.06292 1.03567 3.11793 1.07511 -3.10947 -1.02722 1.07355 3.11047 -1.06384 -3.09014 -1.05321 1.05566 -1.03387 1.00305 3.11193 -3.14134 0.00001 -0.00033 3.14102 3.14089 0.00072 -0.00010 -3.14027 0.00025 3.14143 -3.14109 0.00009 0.00061 -3.14085 3.14075 -0.00071 0.00025 3.14138 -3.14093 0.00020 -0.00068 3.14137 3.14078 -0.00035 0.00003 -0.00005 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00021 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00008 0.00005 -0.00021 0.00006 -0.00004 0.00005 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00004 -0.00003 0.00001 -0.00001 -0.00004 -0.00002 0.00005 0.00000 0.00003 -0.00004 0.00005 -0.00002 0.00000 -0.00003 -0.00016 0.00015 0.00002 -0.00001 0.00006 -0.00005 -0.00001 -0.00008 0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00024 -0.00030 0.00008 0.00017 0.00007 0.00011 0.00003 0.00007 0.00025 0.00022 0.00026 0.00018 0.00020 0.00022 -0.00011 -0.00011 -0.00007 -0.00013 -0.00013 -0.00009 -0.00016 -0.00016 -0.00011 0.00050 0.00047 0.00044 0.00046 0.00043 0.00040 0.00049 0.00046 0.00043 -0.00020 -0.00021 -0.00019 -0.00017 -0.00019 -0.00016 -0.00020 -0.00021 -0.00019 0.00002 0.00006 -0.00002 0.00003 0.00007 0.00005 0.00011 0.00008 -0.00006 -0.00012 -0.00011 -0.00017 -0.00012 -0.00011 -0.00010 -0.00008 0.00005 0.00005 0.00011 0.00011 0.00004 0.00004 0.00003 0.00003 0.00013 -0.00010 0.00005 0.00011 0.00003 0.00000 -0.00005 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00004 0.00008 0.00001 -0.00006 0.00000 -0.00002 0.00003 0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00005 -0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00006 0.00008 -0.00001 -0.00001 -0.00003 0.00005 0.00002 0.00004 -0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00012 0.00012 -0.00010 -0.00009 0.00001 -0.00003 -0.00003 -0.00007 -0.00002 -0.00007 -0.00006 0.00004 0.00006 0.00000 -0.00009 -0.00009 -0.00014 -0.00001 -0.00001 -0.00006 -0.00007 -0.00007 -0.00012 0.00023 0.00021 0.00023 0.00019 0.00017 0.00020 0.00024 0.00022 0.00025 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00006 0.00003 0.00005 0.00005 0.00001 0.00009 0.00005 -0.00014 -0.00008 -0.00018 -0.00012 0.00002 0.00008 0.00006 0.00013 0.00016 0.00005 0.00010 -0.00001 -0.00004 0.00003 -0.00010 -0.00003 -0.00005 -0.00012 0.00006 -0.00001 0.00013 -0.00030 0.00002 0.00013 0.00003 0.00002 -0.00005 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00010 0.00004 -0.00025 0.00014 -0.00003 -0.00001 -0.00003 -0.00005 0.00005 0.00006 0.00000 0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 0.00001 -0.00006 0.00008 -0.00001 -0.00001 -0.00001 -0.00023 0.00022 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00012 -0.00018 -0.00002 0.00009 0.00008 0.00007 0.00000 0.00000 0.00023 0.00015 0.00020 0.00022 0.00026 0.00022 -0.00021 -0.00021 -0.00021 -0.00014 -0.00014 -0.00015 -0.00023 -0.00023 -0.00023 0.00073 0.00068 0.00067 0.00065 0.00060 0.00060 0.00073 0.00068 0.00068 -0.00018 -0.00022 -0.00017 -0.00015 -0.00019 -0.00015 -0.00014 -0.00018 -0.00014 0.00007 0.00007 0.00008 0.00007 -0.00007 -0.00004 -0.00007 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 0.00004 -0.00006 0.00001 -0.00009 0.00001 0.00008 0.00001 0.00008 -0.00001 -0.00008 0.00009 0.00002 3.40688 3.41501 3.52726 2.82484 2.80424 2.92668 2.88990 2.10690 2.91939 2.09599 2.09061 2.08384 2.10323 2.08992 2.08674 2.08445 2.67545 2.67570 2.67265 2.07314 2.66738 2.06737 2.67154 2.07022 2.67645 2.07065 2.07125 1.68334 1.68796 1.68800 1.95958 1.93987 1.91577 1.84385 1.89559 1.98256 1.90091 1.92303 1.96424 1.90688 1.89638 1.90413 1.90578 1.88481 1.94385 1.82950 1.92044 1.94597 1.92467 1.89689 1.93228 1.92169 1.92406 1.89735 1.89918 1.88843 2.06647 2.11905 2.09766 2.09412 2.09728 2.09179 2.08971 2.08360 2.10988 2.09149 2.09368 2.09802 2.09706 2.09214 2.09398 2.09633 2.09326 2.09360 -1.04192 -2.74489 1.02821 2.73115 -2.29327 0.84891 2.29105 -0.84995 1.11728 -3.02197 -0.95924 -1.11904 3.05745 1.02078 -1.05560 3.10963 1.05716 -3.11526 1.04996 -1.00250 1.01764 -1.10031 3.13041 3.12014 -1.06450 1.01775 -1.06227 1.03628 3.11853 1.07585 -3.10879 -1.02654 1.07337 3.11025 -1.06402 -3.09029 -1.05340 1.05551 -1.03400 1.00288 3.11179 -3.14126 0.00008 -0.00025 3.14110 3.14082 0.00069 -0.00017 -3.14031 0.00021 3.14139 -3.14114 0.00004 0.00064 -3.14091 3.14076 -0.00080 0.00026 3.14146 -3.14092 0.00028 -0.00069 3.14130 3.14086 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.001917 0.000408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.133536e-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 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 8 4 6 5 7 14 6 15 16 17 18 19 20 21 9 10 11 22 12 23 13 24 13 25 26 1.8028 1.8073 1.8665 1.4948 1.4839 1.5487 1.5293 1.1149 1.5449 1.1091 1.1063 1.1027 1.113 1.1059 1.1043 1.103 1.4158 1.4159 1.4143 1.0971 1.4115 1.094 1.4137 1.0955 1.4163 1.0957 1.0961 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 2 2 2 5 5 7 4 4 4 6 6 15 3 3 3 5 5 17 4 4 4 19 19 20 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 8 4 6 5 7 14 7 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 96.445 96.7075 96.7129 112.2897 111.1383 109.7675 105.645 108.6108 113.595 108.9111 110.178 112.5431 109.2547 108.6568 109.0994 109.1921 107.991 111.3734 104.8243 110.0337 111.4969 110.2762 108.6809 110.7109 110.1086 110.2355 108.7106 108.8155 108.1997 118.4131 121.4002 120.1868 119.9855 120.1637 119.8508 119.7309 119.3836 120.8854 119.8329 119.9593 120.2078 120.1536 119.8714 119.9751 120.1104 119.9346 119.955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 2 8 2 2 3 3 1 1 1 1 1 1 2 2 2 7 7 7 14 14 14 2 2 2 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 3 3 8 8 8 8 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 4 6 6 9 10 9 10 5 7 14 5 17 18 6 15 16 6 15 16 6 15 16 19 20 21 19 20 21 19 20 21 3 17 18 3 17 18 3 17 18 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 -59.6906 -157.2604 58.9132 156.4782 -131.3989 48.635 131.2676 -48.6986 64.0022 -173.1545 -54.9721 -64.1291 175.1642 58.4737 -60.4698 178.1802 60.5828 -178.4832 60.1668 -57.4305 58.3196 -63.0304 179.3722 178.729 -61.0301 58.2741 -60.9011 59.3398 178.644 61.5995 -178.1596 -58.8554 61.5097 178.2168 -60.9536 -177.0518 -60.3447 60.485 -59.2363 57.4708 178.3004 -179.9853 0.0007 -0.0187 179.9672 179.9595 0.0414 -0.006 -179.9241 0.0145 179.9909 -179.9715 0.0049 0.0349 -179.9575 179.9517 -0.0406 0.0143 179.9877 -179.9621 0.0113 -0.0392 179.9875 179.9532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.07956099999996 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:26POOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.718183 0.000000 1.723545 2.670687 0.000000 2.638318 1.452628 2.994161 0.000000 3.053167 2.454117 2.460140 1.538891 0.000000 2.622111 2.968336 1.440848 2.544299 1.531046 0.000000 3.928694 2.327535 4.361360 1.524649 2.544048 3.902446 0.000000 1.868367 2.740666 2.747996 4.055016 4.399387 4.040624 5.001205 0.000000 2.825390 4.026686 3.163627 5.218661 5.284078 4.598740 6.274421 1.395346 0.000000 2.829074 2.943389 3.874753 4.377833 4.980136 5.004130 4.928624 1.395649 2.432592 0.000000 4.132612 5.116692 4.481017 6.399760 6.495460 5.910297 7.294762 2.411044 1.400656 2.802704 0.000000 4.135137 4.319534 5.007615 5.737598 6.252511 6.230682 6.180175 2.411748 2.804153 1.400123 2.424626 0.000000 4.649502 5.233952 5.253319 6.617285 6.911456 6.614352 7.254355 2.782064 2.425571 2.424504 1.398622 1.398748 0.000000 2.857792 2.101578 3.394835 1.115317 2.205002 2.824854 2.183944 4.532857 5.654475 4.968217 6.912065 6.364787 7.212718 0.000000 4.069580 3.409233 3.409290 2.183076 1.104728 2.177476 2.817651 5.498471 6.361469 6.059841 7.584242 7.334886 8.011017 2.566051 0.000000 3.442210 2.705129 2.712900 2.173784 1.111608 2.166159 2.739387 4.358188 5.200476 4.786810 6.264091 5.927818 6.579346 3.113889 1.768531 0.000000 3.538247 3.943405 1.987971 3.512573 2.192724 1.109969 4.723562 4.688942 5.010687 5.699636 6.245129 6.809631 7.043983 3.865664 2.555145 2.479813 0.000000 2.887853 3.419748 2.100777 2.862941 2.207421 1.106288 4.298042 4.555015 5.089091 5.588613 6.466576 6.865652 7.239219 2.694212 2.554900 3.109502 1.799759 0.000000 4.794517 3.316752 5.017887 2.184685 2.828974 4.272135 1.093389 6.007073 7.235031 6.006861 8.299611 7.258370 8.309686 2.572366 2.658650 3.101858 4.983457 4.567302 0.000000 4.198426 2.559315 4.491762 2.176520 2.811061 4.200020 1.098593 4.912253 6.152988 4.674519 7.034313 5.791358 6.879787 3.102107 3.195567 2.549325 4.879528 4.827310 1.777476 0.000000 4.190805 2.562632 4.992851 2.168994 3.497059 4.704987 1.098439 5.157906 6.513796 4.893887 7.468264 6.112273 7.296402 2.506210 3.825707 3.747078 5.624819 4.982569 1.777561 1.756839 0.000000 2.968781 4.434874 2.910856 5.428068 5.288281 4.317314 6.654754 2.178532 1.091608 3.429698 2.153055 3.895523 3.407334 5.756960 6.300710 5.314048 4.600006 4.695479 7.530132 6.629648 6.992640 0.000000 2.967320 2.476311 4.165364 3.869872 4.722808 5.050186 4.157164 2.175809 3.428622 1.093757 3.896279 2.158539 3.411210 4.476253 5.735736 4.558574 5.851830 5.610327 5.249927 3.911023 3.978208 4.343189 0.000000 4.984597 6.100385 5.126184 7.324483 7.291228 6.557468 8.286334 3.398675 2.159636 3.890566 1.087877 3.409849 2.158973 7.809380 8.355404 7.055752 6.763996 7.082897 9.264782 8.026045 8.506447 2.471958 4.984094 0.000000 4.988046 4.883609 5.929116 6.274447 6.903663 7.064748 6.479269 3.399387 3.891980 2.159492 3.409951 1.087834 2.159302 6.933555 7.950136 6.519435 7.671074 7.721235 7.553581 6.008141 6.296218 4.983309 2.479488 4.307464 0.000000 5.738039 6.276405 6.297774 7.662290 7.944426 7.661856 8.225363 3.870755 3.411307 3.410459 2.158709 2.158914 1.088693 8.279955 9.038171 7.551545 8.041003 8.307452 9.283262 7.787159 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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 -76.39560 -18.76534 -18.76262 -9.96022 -9.94930 -9.90910 -9.90670 -9.90431 -9.90398 -9.90387 -9.90328 -9.90266 -9.88375 -6.37156 -4.59068 -4.58824 -4.58032 -0.96072 -0.92109 -0.78474 -0.72760 -0.68417 -0.67987 -0.65842 -0.59726 -0.56883 -0.54747 -0.53252 -0.50386 -0.46825 -0.44250 -0.42746 -0.41443 -0.40891 -0.40175 -0.39140 -0.37686 -0.36465 -0.35577 -0.34668 -0.33762 -0.33104 -0.32047 -0.30845 -0.30508 -0.29563 -0.27334 -0.26299 -0.22969 -0.22855 -0.22442 -0.18298 -0.04620 -0.03642 -0.00423 0.02161 0.06011 0.08714 0.10062 0.10767 0.11325 0.11735 0.12636 0.12792 0.13442 0.13830 0.14517 0.15531 0.16401 0.16700 0.17934 0.19346 0.19704 0.20470 0.21848 0.22406 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0.28352 0.51357 0.28240 0.51004 0.25765 0.51104 0.25363 0.51652 0.23039 0.51315 0.21334 0.51943 0.24656 0.51955 0.24664 0.51926 0.24781 1.4452 -0.2447 0.4947 1.5470 -66.7397 -81.2856 -88.0434 0.8551 -0.7935 -1.1128 11.9499 -2.5960 -9.3538 0.8551 -0.7935 -1.1128 -28.7502 -14.7617 14.7076 -20.4644 3.6048 18.4012 -3.1307 -4.7638 4.5434 3.9619 -2825.2709 -824.1091 -269.5926 43.5455 -43.9238 44.0316 18.7668 19.7038 25.9746 -603.9287 -580.4979 -186.5783 2.8790 1.0671 15.7355 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 0 183.07956099999996 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:26POOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.802777 0.000000 1.807305 2.692176 0.000000 2.743815 1.494772 3.041269 0.000000 3.174573 2.489730 2.501947 1.548722 0.000000 2.720787 3.006709 1.483925 2.572900 1.544901 0.000000 4.067193 2.409564 4.442191 1.529291 2.575520 3.946846 0.000000 1.866531 2.742262 2.745716 4.095721 4.445398 4.076009 5.109467 0.000000 2.828987 3.907897 3.910401 5.291821 5.766826 5.273696 6.285614 1.415773 0.000000 2.871011 3.119209 3.121844 4.395447 4.520083 4.377034 5.175025 1.415923 2.454625 0.000000 4.157238 5.023869 5.025844 6.464723 6.887790 6.447657 7.321489 2.450746 1.414311 2.834574 0.000000 4.181443 4.434529 4.436092 5.750883 5.880630 5.734071 6.390951 2.445311 2.827813 1.411520 2.452245 0.000000 4.691275 5.236349 5.238050 6.656437 6.934337 6.639864 7.365579 2.825167 2.447070 2.450882 1.413707 1.416328 0.000000 2.880732 2.130995 3.393480 1.114930 2.181941 2.798109 2.181301 4.528960 5.555444 5.110691 6.843860 6.484589 7.239605 0.000000 4.169571 3.446176 3.449155 2.182127 1.109150 2.176761 2.825630 5.542645 6.843631 5.618770 7.989200 6.965969 8.040570 2.527169 0.000000 3.578364 2.725490 2.742940 2.172246 1.106307 2.175854 2.793771 4.417288 5.817513 4.141470 6.770104 5.395927 6.591821 3.089941 1.792240 0.000000 3.661282 3.997787 2.062858 3.535255 2.202565 1.102725 4.769359 4.776845 5.970084 4.892285 7.042954 6.152894 7.119890 3.818836 2.536146 2.517925 0.000000 2.902875 3.409643 2.138310 2.838702 2.194816 1.112992 4.270155 4.546792 5.574654 5.123671 6.861298 6.496553 7.254129 2.605366 2.524003 3.102589 1.800269 0.000000 4.906609 3.393817 5.078884 2.181310 2.847737 4.284674 1.105942 6.105016 7.299590 6.174099 8.376795 7.414256 8.425692 2.539385 2.648103 3.167195 4.988988 4.497805 0.000000 4.391096 2.654574 4.592318 2.172389 2.825524 4.250029 1.104253 5.082393 6.326048 4.847067 7.203364 5.944732 7.037737 3.098358 3.182552 2.590888 4.941614 4.814260 1.796106 0.000000 4.294594 2.632577 5.060386 2.173101 3.525177 4.742290 1.103048 5.252044 6.261671 5.446889 7.275467 6.584768 7.415383 2.512929 3.833379 3.795720 5.664467 4.940706 1.796306 1.788002 0.000000 2.938096 4.228103 4.230302 5.508830 6.086981 5.491199 6.580518 2.183761 1.097058 3.449098 2.179080 3.924871 3.440654 5.552800 7.105619 6.323496 6.252096 5.573780 7.546028 6.793106 6.473898 0.000000 2.994361 2.823189 2.824816 3.853353 3.770204 3.834580 4.543416 2.172960 3.440860 1.094004 3.928504 2.185083 3.447855 4.721468 4.828148 3.212727 4.269584 4.730581 5.472273 4.096513 4.989956 4.345977 0.000000 5.007653 5.961144 5.962781 7.401221 7.885470 7.384673 8.262714 3.443227 2.178974 3.930091 1.095517 3.446062 2.181097 7.690526 8.977347 7.824415 7.988881 7.708606 9.319782 8.195479 8.137882 2.507450 5.024012 0.000000 5.046629 5.067780 5.068582 6.273565 6.278258 6.257835 6.759142 3.438576 3.923554 2.175703 3.444274 1.095742 2.181146 7.120844 7.314693 5.621763 6.560058 7.129915 7.742974 6.152234 7.020775 5.020611 2.518862 4.350620 0.000000 5.787301 6.279602 6.280949 7.699442 7.959989 7.683597 8.334234 3.921228 3.440392 3.442769 2.178617 2.181195 1.096063 8.311589 9.060925 7.551472 8.111449 8.325347 9.400073 7.937857 8.361262 4.345914 4.354015 2.511853 2.511072 0.000000 1.4718094 0.3977552 0.3779006 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= 160 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29231 LenC2= 5453 LenP2D= 17960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.13D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -879.440369847304 -879.476569378876 -0.036199531572 -879.723771751185 -0.247202372310 -879.745126394133 -0.021354642948 -879.753776538051 -0.008650143917 -879.754099742009 -0.000323203958 -879.754189156800 -0.000089414791 -879.754195148926 -0.000005992126 -879.754196256939 -0.000001108013 -879.754084706447 0.000111550492 -879.754084883601 -0.000000177154 -879.754084836144 0.000000047457 -879.754084951219 -0.000000115075 -879.754084954968 -0.000000003749 -879.754084955028 -0.000000000060 -879.754084955090 -0.000000000062 -879.754084955087 0.000000000003 -879.754084955 17 8.766804413677e+02 -3.869379244010e+03 1.212098704263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.68597708e-01 -9.62783360e-02 1.94636040e-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 15 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025649829 0.007929721 -0.047582664 -0.012194084 -0.018595019 0.010149339 -0.017330438 0.011737793 0.017298735 0.016074144 -0.014309742 0.007572337 0.003796374 -0.000064829 0.005349635 0.013955349 0.020703844 0.016062241 0.002922120 -0.005534449 -0.001907204 0.024062320 0.001142350 -0.000925612 -0.004640359 0.011477385 -0.001241050 0.000933125 -0.014109042 0.000427049 -0.004483809 0.007585478 0.000671397 -0.002031452 -0.007806344 0.001479895 -0.010389735 -0.002224437 0.003223011 0.001030767 0.002554216 0.001939704 0.002421716 0.000860624 -0.003073165 -0.001414620 -0.000384126 -0.004154792 0.007199749 -0.002599612 -0.003445350 0.003422766 -0.001961641 -0.003688628 0.008208433 0.000630955 0.000645991 -0.002070658 0.002998367 0.003800351 -0.000160310 -0.001559268 -0.004131759 0.003127613 0.001784467 -0.001111863 0.002635162 0.001396400 -0.000561993 -0.003204006 0.004208338 0.000611941 -0.001485752 -0.005080638 0.001135013 -0.004734587 -0.000780788 0.001457439 0.047582664 0.009727238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.767588975870 -879.767676157849 -0.000087181979 -879.767670292375 0.000005865474 -879.767677055303 -0.000006762928 -879.767757760032 -0.000080704729 -879.767757938615 -0.000000178582 -879.767757911070 0.000000027545 -879.767758008546 -0.000000097476 -879.767758011743 -0.000000003197 -879.767758012112 -0.000000000369 -879.767758012131 -0.000000000019 -879.767758012158 -0.000000000026 -879.767758012 12 8.759610335556e+02 -3.842956022422e+03 1.199466420304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -76.399927 -18.760619 -18.759458 -9.955577 -9.947261 -9.916030 -9.914277 -9.913858 -9.911877 -9.910581 -9.910250 -9.901065 -9.885884 -6.372901 -4.591633 -4.589950 -4.582869 -0.924462 -0.888451 -0.779901 -0.718677 -0.683238 -0.678734 -0.652462 -0.587154 -0.562657 -0.549163 -0.526367 -0.501600 -0.464197 -0.423886 -0.420023 -0.410513 -0.404039 -0.397680 -0.394428 -0.378141 -0.356358 -0.351636 -0.338282 -0.332960 -0.326484 -0.316563 -0.308930 -0.303628 -0.293277 -0.260098 -0.258754 -0.234450 -0.229681 -0.211219 -0.196560 -0.065892 -0.040877 -0.013119 -0.000679 0.055610 0.085427 0.095486 0.096762 0.101138 0.114515 0.121700 0.125254 0.129559 0.137661 0.139294 0.145142 0.153882 0.162892 0.180951 0.187721 0.195176 0.202297 0.213237 0.218697 0.221100 0.233626 0.257927 0.267168 0.269521 0.278098 0.280034 0.304082 0.314757 0.328166 0.329281 0.333818 0.341332 0.342439 0.352424 0.360771 0.373158 0.376214 0.391441 0.395899 0.401778 0.411645 0.413765 0.422323 0.427256 0.430634 0.439470 0.442949 0.456088 0.483222 0.491603 0.522258 0.549438 0.579788 0.595375 0.609612 0.622816 0.662206 0.703307 0.720936 0.737350 0.806394 0.817402 0.854753 0.872029 0.887477 0.897063 0.911046 0.929560 0.951241 0.970581 0.977871 0.996790 1.002693 1.022809 1.030591 1.060552 1.081865 1.100034 1.115037 1.139300 1.161320 1.170269 1.186501 1.243428 1.277645 1.320253 1.368177 1.477048 1.613846 1.711501 4.696098 4.710642 4.823955 6.346269 22.307021 22.461965 22.534361 22.548655 22.551167 22.634286 22.638579 22.641787 22.668849 22.770812 41.482137 41.551706 166.723716 106.131234 29.118630 29.118483 15.961283 15.959860 15.955392 15.954247 15.956351 15.956096 15.955239 15.955785 15.956752 15.956061 15.603625 14.668508 14.667432 14.679262 2.398660 2.652473 1.496215 1.560172 1.651843 1.622714 1.529581 1.781639 1.606317 1.462005 1.556709 1.406351 1.086707 1.571761 1.265896 1.407645 1.372899 1.176561 1.341915 1.188159 1.343284 1.448210 1.204802 1.422196 1.108721 1.426512 1.425936 1.463083 1.648287 1.822291 2.104153 1.190730 1.182848 2.318057 2.180945 1.645400 1.396309 2.119838 1.894963 2.147959 1.411208 1.921212 1.703180 1.248453 1.694159 1.142673 1.386130 1.132479 1.264875 1.184928 1.478872 1.355586 1.340767 1.305356 1.150202 1.273138 0.956508 1.009947 1.405601 1.441641 1.386785 1.381378 1.270830 1.323798 1.344773 1.322344 1.325855 1.803288 1.801080 1.545286 1.529926 1.579334 1.509355 1.864120 1.686113 1.841494 1.548468 1.672036 1.732497 1.944831 1.729010 1.928628 2.085685 1.773674 2.281546 2.109719 2.162323 2.379013 1.916576 2.071099 2.184310 2.049992 2.194547 2.168350 2.640607 2.945389 2.002568 2.422965 2.278641 2.816712 2.668530 2.705353 2.977495 2.854882 2.864443 2.910934 2.919202 3.038838 2.942123 3.006043 3.006069 3.041027 3.025432 3.019479 2.797991 2.640165 2.666037 2.607562 2.622420 2.713409 2.587922 2.851458 2.796886 2.637741 3.003679 2.781538 2.754963 2.893728 4.964414 5.254343 11.471084 11.453099 11.479799 25.468537 57.408180 57.414943 57.407667 57.406276 57.402130 57.385985 57.388017 57.383857 57.395029 57.381571 105.849242 105.846267 431.464595 8.759610335556D+02 PT2346.500S 2018-03-15T13:31:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O O C C C C C C C C C C H H H H H H H H H H H H H 0.940589 -0.542658 -0.496513 -0.002504 -0.374229 -0.360972 -0.711791 -0.196304 -0.278898 -0.275928 -0.221955 -0.221328 -0.232419 0.209896 0.199998 0.229092 0.235033 0.201879 0.204026 0.232309 0.235321 0.253094 0.273512 0.234009 0.233811 0.232928 0.00000 -9.91603 -9.91428 -9.91386 -9.91188 -9.91058 -9.91025 -9.90107 -9.88588 -6.37290 -4.59163 -4.58995 -4.58287 -0.92446 -0.88845 -0.77990 -0.71868 -0.68324 -0.67873 -0.65246 -0.58715 -0.56266 -0.54916 -0.52637 -0.50160 -0.46420 -0.42389 -0.42002 -0.41051 -0.40404 -0.39768 -0.39443 -0.37814 -0.35636 -0.35164 -0.33828 -0.33296 -0.32648 -0.31656 -0.30893 -0.30363 -0.29328 -0.26010 -0.25875 -0.23445 -0.22968 -0.21122 -0.19656 -0.06589 -0.04088 -0.01312 -0.00068 0.05561 0.08543 0.09549 0.09676 0.10114 0.11452 0.12170 0.12525 0.12956 0.13766 0.13929 0.14514 0.15388 0.16289 0.18095 0.18772 0.19518 0.20230 0.21324 0.21870 0.22110 0.23363 0.25793 0.26717 0.26952 0.27810 0.28003 0.30408 0.31476 0.32817 0.32928 0.33382 0.34133 0.34244 0.35242 0.36077 0.37316 0.37621 0.39144 0.39590 0.40178 0.41165 0.41377 0.42232 0.42726 0.43063 0.43947 0.44295 0.45609 0.48322 0.49160 0.52226 0.54944 0.57979 0.59538 0.60961 0.62282 0.66221 0.70331 0.72094 0.73735 0.80639 0.81740 0.85475 0.87203 0.88748 0.89706 0.91105 0.92956 0.95124 0.97058 0.97787 0.99679 1.00269 1.02281 1.03059 1.06055 1.08186 1.10003 1.11504 1.13930 1.16132 1.17027 1.18650 1.24343 1.27765 1.32025 1.36818 1.47705 1.61385 1.71150 4.69610 4.71064 4.82395 6.34627 22.30702 22.46196 22.53436 22.54865 22.55117 22.63429 22.63858 22.64179 22.66885 22.77081 41.48214 41.55171 166.72372 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 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 -76.39993 -18.76062 -18.75946 -9.95558 -9.94726 -9.91603 -9.91428 -9.91386 -9.91188 -9.91058 -9.91025 -9.90107 -9.88588 -6.37290 -4.59163 -4.58995 -4.58287 -0.92446 -0.88845 -0.77990 -0.71868 -0.68324 -0.67873 -0.65246 -0.58715 -0.56266 -0.54916 -0.52637 -0.50160 -0.46420 -0.42389 -0.42002 -0.41051 -0.40404 -0.39768 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-15.2161 -13.8744 -3.1758 13.9444 -2825.7934 -682.3552 -462.1450 101.3284 1.2740 81.7434 -6.9402 -7.0763 -11.6498 -637.8321 -580.6071 -181.3253 -25.8058 0.3388 30.6056 0 -879.767758 9.623E-9 1.485E-5 10.1596781,-7.1401384,-3.0195397,0.7651561,1.4767444,-4.1781836 C01 [X(C10H13O2P1)] 0.4224254 -0.1192014 0.0454708 @ 0.000003951 0.000054941 0.000043038 -0.000027734 -0.000043405 -0.000004678 -0.000018900 -0.000015851 -0.000058020 0.000046333 0.000007573 -0.000000237 0.000001085 0.000008989 0.000009289 0.000016173 -0.000003308 0.000003399 -0.000006745 0.000011304 -0.000002650 0.000010615 -0.000015716 0.000032960 -0.000003877 0.000007230 -0.000017733 -0.000019302 -0.000002353 -0.000005490 0.000007186 0.000006002 -0.000004426 -0.000007957 0.000005721 -0.000000746 0.000006452 -0.000003021 0.000005706 -0.000006885 -0.000000675 0.000000207 -0.000000073 -0.000000174 0.000002371 -0.000001543 -0.000000797 -0.000001818 -0.000004778 -0.000005170 0.000003113 -0.000001046 -0.000005709 0.000003990 -0.000000411 -0.000000853 0.000003307 -0.000003282 0.000001529 -0.000000608 0.000005316 -0.000001318 0.000002180 0.000001806 -0.000000408 -0.000000762 -0.000000390 -0.000002400 -0.000004125 0.000002123 0.000000537 -0.000001153 0.000000528 -0.000001447 -0.000003314 0.000001357 -0.000001220 -0.000003801 183.07956099999996 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:26POOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000271724 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.07956099999996 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:26POOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9692.inp" -scrdir="/scratch/" chk=000271724-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 000271724 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 31 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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| 0.000258 0.000069 0.102034 0.033943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.832918e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.7608321064 164 376 164 52 52 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 26 26 26 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 0 183.07956099999996 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:26POOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.802777 0.000000 1.807305 2.692176 0.000000 2.743815 1.494772 3.041269 0.000000 3.174573 2.489730 2.501948 1.548721 0.000000 2.720787 3.006709 1.483925 2.572900 1.544902 0.000000 4.067193 2.409564 4.442191 1.529291 2.575520 3.946846 0.000000 1.866531 2.742262 2.745716 4.095721 4.445398 4.076009 5.109467 0.000000 2.828986 3.907897 3.910401 5.291821 5.766827 5.273696 6.285614 1.415773 0.000000 2.871010 3.119209 3.121844 4.395446 4.520083 4.377034 5.175025 1.415922 2.454625 0.000000 4.157238 5.023869 5.025844 6.464723 6.887790 6.447656 7.321489 2.450745 1.414311 2.834574 0.000000 4.181443 4.434529 4.436093 5.750883 5.880631 5.734072 6.390951 2.445311 2.827813 1.411520 2.452244 0.000000 4.691275 5.236349 5.238050 6.656437 6.934337 6.639864 7.365579 2.825166 2.447070 2.450882 1.413707 1.416328 0.000000 2.880731 2.130995 3.393480 1.114930 2.181941 2.798109 2.181301 4.528960 5.555443 5.110691 6.843860 6.484589 7.239604 0.000000 4.169571 3.446175 3.449155 2.182126 1.109149 2.176761 2.825629 5.542645 6.843631 5.618769 7.989200 6.965969 8.040570 2.527169 0.000000 3.578364 2.725490 2.742940 2.172246 1.106307 2.175855 2.793772 4.417288 5.817513 4.141469 6.770103 5.395927 6.591820 3.089941 1.792241 0.000000 3.661282 3.997787 2.062858 3.535254 2.202566 1.102725 4.769359 4.776846 5.970084 4.892285 7.042955 6.152895 7.119890 3.818836 2.536145 2.517925 0.000000 2.902875 3.409643 2.138310 2.838701 2.194816 1.112992 4.270154 4.546792 5.574654 5.123671 6.861298 6.496553 7.254128 2.605366 2.524003 3.102589 1.800269 0.000000 4.906610 3.393817 5.078884 2.181310 2.847736 4.284674 1.105942 6.105016 7.299590 6.174099 8.376795 7.414257 8.425692 2.539385 2.648103 3.167195 4.988987 4.497804 0.000000 4.391096 2.654574 4.592318 2.172389 2.825523 4.250030 1.104253 5.082393 6.326048 4.847067 7.203364 5.944733 7.037736 3.098358 3.182551 2.590888 4.941614 4.814259 1.796106 0.000000 4.294594 2.632577 5.060386 2.173101 3.525176 4.742290 1.103048 5.252043 6.261670 5.446888 7.275466 6.584768 7.415382 2.512928 3.833379 3.795720 5.664467 4.940705 1.796306 1.788002 0.000000 2.938096 4.228103 4.230302 5.508830 6.086981 5.491199 6.580518 2.183762 1.097058 3.449098 2.179080 3.924871 3.440654 5.552800 7.105619 6.323496 6.252096 5.573780 7.546029 6.793106 6.473898 0.000000 2.994362 2.823190 2.824817 3.853353 3.770204 3.834581 4.543416 2.172959 3.440860 1.094004 3.928504 2.185083 3.447855 4.721468 4.828148 3.212727 4.269585 4.730582 5.472273 4.096513 4.989955 4.345978 0.000000 5.007654 5.961145 5.962782 7.401221 7.885470 7.384674 8.262715 3.443228 2.178975 3.930091 1.095518 3.446062 2.181098 7.690526 8.977347 7.824416 7.988881 7.708607 9.319783 8.195480 8.137881 2.507450 5.024012 0.000000 5.046629 5.067780 5.068582 6.273565 6.278258 6.257835 6.759142 3.438575 3.923554 2.175703 3.444274 1.095742 2.181146 7.120844 7.314692 5.621763 6.560059 7.129914 7.742974 6.152234 7.020775 5.020612 2.518862 4.350621 0.000000 5.787301 6.279602 6.280949 7.699442 7.959989 7.683596 8.334234 3.921228 3.440392 3.442769 2.178617 2.181194 1.096063 8.311588 9.060924 7.551471 8.111449 8.325347 9.400073 7.937856 8.361261 4.345914 4.354014 2.511854 2.511071 0.000000 C10H13O2P 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 0 183.07956099999996 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:26POOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4718096 0.3977552 0.3779005 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29231 LenC2= 5453 LenP2D= 17960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.13D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -879.452218485445 -879.426582605114 0.025635880331 -879.715902868347 -0.289320263233 -879.748220892433 -0.032318024086 -879.765961687568 -0.017740795134 -879.767460861006 -0.001499173438 -879.767714014468 -0.000253153463 -879.767727395738 -0.000013381270 -879.767735081672 -0.000007685934 -879.767695154987 0.000039926685 -879.767695281302 -0.000000126315 -879.767695344861 -0.000000063559 -879.767695464455 -0.000000119594 -879.767695475935 -0.000000011480 -879.767695476415 -0.000000000480 -879.767695476568 -0.000000000153 -879.767695476561 0.000000000007 -879.767695477 17 8.759613874030e+02 -3.842956682914e+03 1.199466767928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.84D+02 9.92D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 5.64D+01 1.84D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 1.89D-01 5.27D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 4.21D-05 7.91D-04. 50 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 1.26D-08 1.73D-05. 6 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 1.10D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 5.38D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 370 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.172 5.839 102.715 -3.620 12.293 113.869 303.878 13.145 184.613 -9.446 33.087 227.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1073.800S 2018-03-15T13:36:37.000+01:00 -76.39992 -18.76063 -18.75945 -9.95557 -9.94725 -9.91602 -9.91427 -9.91385 -9.91187 -9.91057 -9.91024 -9.90105 -9.88588 -6.37290 -4.59163 -4.58995 -4.58286 -0.92446 -0.88845 -0.77989 -0.71867 -0.68324 -0.67873 -0.65246 -0.58715 -0.56266 -0.54916 -0.52636 -0.50160 -0.46418 -0.42389 -0.42001 -0.41051 -0.40404 -0.39767 -0.39442 -0.37815 -0.35636 -0.35163 -0.33829 -0.33296 -0.32648 -0.31656 -0.30893 -0.30362 -0.29327 -0.26010 -0.25876 -0.23445 -0.22968 -0.21122 -0.19656 -0.06589 -0.04087 -0.01309 -0.00068 0.05562 0.08543 0.09549 0.09677 0.10114 0.11452 0.12170 0.12526 0.12957 0.13766 0.13930 0.14515 0.15389 0.16290 0.18096 0.18773 0.19518 0.20230 0.21325 0.21870 0.22110 0.23364 0.25794 0.26717 0.26952 0.27812 0.28005 0.30410 0.31477 0.32817 0.32930 0.33383 0.34134 0.34246 0.35243 0.36078 0.37316 0.37622 0.39146 0.39601 0.40180 0.41168 0.41379 0.42234 0.42726 0.43062 0.43948 0.44295 0.45609 0.48324 0.49161 0.52227 0.54941 0.57979 0.59537 0.60961 0.62283 0.66216 0.70328 0.72094 0.73735 0.80641 0.81740 0.85476 0.87204 0.88748 0.89708 0.91106 0.92956 0.95125 0.97059 0.97788 0.99678 1.00269 1.02279 1.03060 1.06056 1.08186 1.10003 1.11505 1.13929 1.16133 1.17028 1.18649 1.24343 1.27765 1.32028 1.36817 1.47706 1.61383 1.71150 4.69609 4.71063 4.82394 6.34628 22.30703 22.46197 22.53437 22.54866 22.55118 22.63429 22.63859 22.64180 22.66886 22.77082 41.48213 41.55171 166.72372 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 P O O C C C C C C C C C C H H H H H H H H H H H H H 0.864896 -0.513627 -0.483514 -0.001854 -0.353165 -0.347699 -0.693887 -0.202404 -0.322439 -0.178333 -0.212249 -0.221352 -0.222670 0.195253 0.188717 0.221867 0.235941 0.193180 0.199213 0.225401 0.236132 0.242290 0.260053 0.230436 0.229676 0.230138 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O C C C C C C C C C C 0.864896 -0.513627 -0.483514 0.193398 0.057419 0.081423 -0.033141 -0.202404 -0.080149 0.081720 0.018187 0.008324 0.007468 0.00000 -4.29970367e-01 8.75153193e-02 4.77709015e-02 1.89172121e+02 5.83948417e+00 1.02714676e+02 -3.62022228e+00 1.22932854e+01 1.13868739e+02 -19.9735 -10.1800 0.0018 0.0019 0.0024 3.6974 15.5099 61.2055 77.9063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8601 61.1256 77.8860 141.6622 183.1865 206.9590 211.8680 250.6044 265.7867 296.2050 355.9695 384.7482 395.6773 443.0908 454.8283 474.7448 534.5619 585.2427 611.7192 646.6958 690.0939 694.7001 754.2524 792.4392 841.6514 850.4190 862.4829 924.9023 945.9013 965.8260 975.0547 987.6704 999.2384 1019.5184 1023.0050 1063.9956 1076.0842 1091.8142 1133.0749 1142.1276 1173.5721 1187.1604 1206.3732 1227.5444 1297.0936 1307.7844 1319.3915 1347.6202 1358.8795 1380.4570 1384.7311 1423.6430 1429.6610 1456.3858 1459.3237 1465.5189 1476.1401 1586.0030 1595.8607 2922.7435 2941.8949 2983.8096 2989.0238 3054.9693 3073.2909 3086.2534 3101.4453 3119.9824 3128.9157 3143.3717 3158.9132 3170.3575 3.7487 4.3727 3.9942 4.0121 2.1955 1.3914 4.0016 5.6521 2.3094 2.8176 6.4084 6.2525 2.7451 2.9885 7.5708 3.2365 2.5024 9.1953 6.4249 6.1716 6.8062 1.8667 1.6857 2.8789 3.2494 1.2536 2.6665 1.3760 1.7856 1.3407 1.4087 6.2705 1.3271 2.9496 3.2621 2.4124 1.6551 2.6768 2.0882 1.9473 1.0554 1.1198 1.3361 1.1927 1.2731 1.3194 1.1961 1.3247 1.4642 8.8165 1.2443 2.0916 1.0928 1.0476 1.0873 2.0591 1.0494 6.0044 5.9267 1.0835 1.0683 1.0573 1.0395 1.0995 1.0968 1.0990 1.1001 1.0868 1.0877 1.0925 1.0971 1.0989 0.0003 0.0096 0.0143 0.0474 0.0434 0.0351 0.1058 0.2091 0.0961 0.1457 0.4784 0.5453 0.2532 0.3457 0.9228 0.4298 0.4213 1.8556 1.4165 1.5207 1.9097 0.5308 0.5650 1.0651 1.3562 0.5342 1.1687 0.6935 0.9413 0.7368 0.7891 3.6039 0.7807 1.8064 2.0114 1.6091 1.1292 1.8800 1.5795 1.4966 0.8565 0.9298 1.1456 1.0589 1.2620 1.3295 1.2268 1.4174 1.5930 9.8990 1.4057 2.4977 1.3160 1.3092 1.3643 2.6056 1.3472 8.8987 8.8931 5.4535 5.4474 5.5464 5.4718 6.0457 6.1035 6.1675 6.2347 6.2331 6.2742 6.3603 6.4503 6.5075 0.0346 1.3245 2.4568 1.8357 3.3681 1.1118 0.9238 0.1401 2.0999 1.4835 5.5735 4.0830 0.2554 12.6577 30.1576 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