Gaussian 09 GINC-KIMIK2027 CBGUSER 000293540 EM64L-G09RevD.01 23-Apr-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 166.11249999999995 0 1 AuxInfo=1/0/N:9,13,12,10,11,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s4;s6;s6;s3;s7;s8;s10s11;s2;s4;s5;s5;s7;s8;s9;s9;s9;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2666.inp" -scrdir="/scratch/" chk=000293540.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 000293540 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 4 22 3 13 5 9 5 6 14 15 16 7 8 10 17 11 18 19 20 21 12 23 12 24 25 26 27 28 1.4401 0.9932 1.4403 1.4542 1.4977 1.493 1.5467 1.5131 1.1163 1.1116 1.1128 1.4029 1.4006 1.3971 1.0882 1.3978 1.0931 1.1012 1.1 1.103 1.3993 1.0883 1.3983 1.0885 1.088 1.093 1.0955 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 2 2 5 1 1 1 5 5 6 3 3 3 4 4 15 4 4 7 6 6 10 6 6 11 3 3 3 19 19 20 7 7 12 8 8 12 10 10 11 2 2 2 26 26 27 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 13 5 9 9 5 6 14 6 14 14 4 15 16 15 16 16 7 8 8 10 17 17 11 18 18 19 20 21 20 21 21 12 23 23 12 24 24 11 25 25 26 27 28 27 28 28 109.1657 108.6902 104.3237 105.5911 111.079 109.6607 106.5768 106.9639 110.844 111.3263 111.2719 109.0671 108.1536 113.3671 110.3121 108.9973 106.915 119.328 120.6971 119.9749 119.844 120.2824 119.873 119.9488 119.1821 120.864 108.6667 114.871 108.652 109.1469 107.8504 107.4398 120.1779 119.8699 119.9518 120.1209 119.8283 120.0507 119.9322 120.0074 120.0601 110.4677 101.8458 110.6357 111.2658 110.6332 111.7026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 13 13 3 3 3 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 6 6 6 14 14 14 1 1 5 5 14 14 4 4 8 8 4 4 7 7 6 6 17 17 6 6 18 18 7 7 23 23 8 8 24 24 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 3 3 13 13 13 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 6 14 5 9 26 27 28 4 15 16 4 15 16 19 20 21 19 20 21 3 15 16 3 15 16 3 15 16 7 8 7 8 7 8 10 17 10 17 11 18 11 18 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 43.1539 163.1928 -77.6931 -136.1519 106.6788 -63.0194 178.6965 59.8328 71.7005 -168.3092 -49.9359 -174.9896 -54.9994 63.374 -176.302 61.1366 -59.2034 71.1893 -51.3721 -171.7121 -83.373 157.9777 40.8774 159.2263 40.577 -76.5232 34.7973 -83.852 159.0477 161.4106 -18.5352 -79.3172 100.7369 45.1427 -134.8031 179.6626 -0.6248 -0.3911 179.3214 -179.8201 0.9953 0.2344 -178.9503 0.2218 -179.9861 -179.4919 0.3002 0.0925 -179.7861 179.2632 -0.6154 0.1044 179.8948 -179.6875 0.1029 -0.2621 179.9476 179.6161 -0.1742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 29721 LenC2= 5452 LenP2D= 18504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.89D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00462 0.00581 0.00599 0.00834 0.00981 0.01474 0.02070 0.02093 0.02101 0.02105 0.02108 0.02112 0.02115 0.02116 0.02374 0.04448 0.04994 0.05381 0.05507 0.06030 0.06920 0.07551 0.08003 0.09234 0.10008 0.10599 0.12951 0.15782 0.15885 0.15981 0.15999 0.15999 0.16000 0.16000 0.16015 0.16042 0.16058 0.16315 0.16961 0.17816 0.18572 0.19451 0.20325 0.21998 0.22015 0.23282 0.23971 0.25116 0.27566 0.29844 0.30771 0.31884 0.32254 0.32323 0.32532 0.33201 0.33405 0.33575 0.33695 0.34251 0.34340 0.34451 0.34576 0.34983 0.35001 0.35022 0.35092 0.38034 0.40800 0.41665 0.42056 0.44767 0.45475 0.45803 0.45971 0.47812 0.49433 RFO step: Lambda=-2.86158639D-08. 1 2 0.00109892 0.00000051 0.00000027 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.76843 1.89145 2.90404 2.78280 2.82575 2.81513 2.92895 2.88447 2.10346 2.08939 2.10602 2.67996 2.67351 2.66880 2.07557 2.67217 2.06669 2.08840 2.09876 2.08284 2.67442 2.07141 2.67200 2.07157 2.07125 2.08982 2.08528 2.08706 1.84083 1.88263 1.83683 1.83494 1.94234 1.92456 1.90143 1.92267 1.93742 1.86964 1.90804 1.95614 1.83865 1.95668 1.91898 1.89979 1.89188 2.09260 2.10972 2.08068 2.10439 2.09143 2.08730 2.09881 2.06411 2.12008 1.88135 1.97093 1.90611 1.90852 1.88980 1.90543 2.09486 2.09316 2.09514 2.10092 2.08956 2.09269 2.08665 2.09696 2.09955 1.93519 1.83131 1.93668 1.91450 1.91407 1.93084 0.65565 2.78595 -1.40435 -2.44966 1.78077 -1.10713 3.11038 1.02451 1.11526 -3.08144 -1.02730 3.09386 -1.10284 0.95130 -3.12663 1.04641 -1.07712 1.17677 -0.93338 -3.05690 -1.33163 2.91279 0.84283 2.84265 0.80389 -1.26607 0.76071 -1.27805 2.93517 2.85900 -0.30295 -1.30169 1.81954 0.75708 -2.40487 3.11063 -0.04322 -0.01094 3.11839 -3.11223 0.04950 0.00915 -3.11232 0.00414 3.13773 -3.12523 0.00836 -0.00058 -3.13744 3.12022 -0.01663 0.00452 3.13803 -3.12907 0.00444 -0.00630 -3.13979 3.13055 -0.00295 -0.00002 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00006 -0.00002 0.00005 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00012 -0.00002 -0.00001 -0.00004 0.00002 0.00004 -0.00003 0.00000 -0.00004 0.00007 -0.00004 0.00002 -0.00002 0.00001 -0.00005 0.00005 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00025 -0.00029 -0.00035 -0.00028 -0.00028 0.00021 0.00019 0.00020 0.00013 0.00008 0.00005 0.00009 0.00004 0.00001 0.00007 0.00005 0.00007 0.00010 0.00008 0.00009 0.00017 0.00021 0.00023 0.00020 0.00024 0.00027 0.00024 0.00027 0.00030 0.00009 0.00012 0.00010 0.00013 0.00013 0.00016 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00008 -0.00002 -0.00016 0.00004 -0.00003 -0.00002 -0.00009 0.00003 0.00001 0.00006 0.00001 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00020 0.00005 -0.00003 0.00004 -0.00009 0.00006 0.00002 -0.00016 0.00000 -0.00002 0.00009 0.00006 0.00016 -0.00008 -0.00016 0.00006 -0.00005 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00010 0.00005 0.00002 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00008 0.00000 -0.00001 -0.00001 0.00005 -0.00077 -0.00071 -0.00069 -0.00064 -0.00054 0.00029 0.00032 0.00031 0.00037 0.00031 0.00031 0.00036 0.00030 0.00030 0.00011 0.00009 0.00007 0.00017 0.00015 0.00013 0.00058 0.00045 0.00056 0.00051 0.00038 0.00050 0.00042 0.00028 0.00040 0.00005 0.00016 0.00014 0.00025 0.00018 0.00029 0.00006 0.00006 -0.00005 -0.00005 -0.00006 -0.00011 0.00005 0.00000 0.00004 0.00003 0.00005 0.00003 -0.00005 -0.00004 0.00001 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00012 0.00000 -0.00009 0.00001 0.00003 0.00001 -0.00007 0.00001 0.00003 0.00004 0.00003 -0.00004 -0.00006 -0.00006 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00002 -0.00007 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00008 0.00003 -0.00004 0.00000 -0.00006 0.00011 -0.00001 -0.00016 -0.00004 0.00005 0.00005 0.00008 0.00014 -0.00007 -0.00020 0.00010 -0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00011 0.00007 0.00000 0.00006 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00009 -0.00003 0.00003 0.00001 0.00005 -0.00101 -0.00100 -0.00104 -0.00091 -0.00082 0.00050 0.00050 0.00051 0.00050 0.00039 0.00036 0.00045 0.00033 0.00030 0.00018 0.00014 0.00014 0.00026 0.00022 0.00021 0.00075 0.00066 0.00080 0.00072 0.00062 0.00076 0.00065 0.00056 0.00070 0.00014 0.00028 0.00024 0.00038 0.00031 0.00045 0.00009 0.00007 -0.00005 -0.00007 -0.00009 -0.00014 0.00005 0.00000 0.00003 0.00002 0.00005 0.00004 -0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00000 2.76831 1.89145 2.90395 2.78281 2.82578 2.81514 2.92888 2.88448 2.10349 2.08944 2.10605 2.67992 2.67345 2.66874 2.07556 2.67213 2.06668 2.08837 2.09876 2.08283 2.67438 2.07139 2.67193 2.07155 2.07123 2.08979 2.08524 2.08705 1.84075 1.88266 1.83678 1.83494 1.94228 1.92466 1.90142 1.92251 1.93738 1.86969 1.90809 1.95622 1.83880 1.95662 1.91878 1.89989 1.89182 2.09259 2.10974 2.08068 2.10438 2.09145 2.08729 2.09882 2.06408 2.12011 1.88124 1.97100 1.90611 1.90858 1.88981 1.90540 2.09487 2.09315 2.09514 2.10092 2.08957 2.09269 2.08665 2.09696 2.09955 1.93521 1.83122 1.93665 1.91453 1.91408 1.93089 0.65463 2.78495 -1.40540 -2.45057 1.77995 -1.10662 3.11088 1.02502 1.11576 -3.08105 -1.02695 3.09431 -1.10251 0.95160 -3.12645 1.04655 -1.07698 1.17704 -0.93315 -3.05668 -1.33088 2.91345 0.84363 2.84337 0.80451 -1.26531 0.76136 -1.27750 2.93587 2.85914 -0.30267 -1.30145 1.81992 0.75739 -2.40442 3.11072 -0.04315 -0.01099 3.11833 -3.11231 0.04935 0.00920 -3.11232 0.00417 3.13775 -3.12518 0.00841 -0.00063 -3.13749 3.12024 -0.01663 0.00450 3.13804 -3.12908 0.00446 -0.00627 -3.13980 3.13058 -0.00295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.003816 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.917756e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 4 22 3 13 5 9 5 6 14 15 16 7 8 10 17 11 18 19 20 21 12 23 12 24 25 26 27 28 1.465 1.0009 1.5368 1.4726 1.4953 1.4897 1.5499 1.5264 1.1131 1.1057 1.1145 1.4182 1.4148 1.4123 1.0983 1.414 1.0936 1.1051 1.1106 1.1022 1.4152 1.0961 1.414 1.0962 1.0961 1.1059 1.1035 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 2 2 5 1 1 1 5 5 6 3 3 3 4 4 15 4 4 7 6 6 10 6 6 11 3 3 3 19 19 20 7 7 12 8 8 12 10 10 11 2 2 2 26 26 27 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 13 5 9 9 5 6 14 6 14 14 4 15 16 15 16 16 7 8 8 10 17 17 11 18 18 19 20 21 20 21 21 12 23 23 12 24 24 11 25 25 26 27 28 27 28 28 105.4719 107.8667 105.2424 105.1345 111.2879 110.2689 108.9441 110.1609 111.0058 107.1226 109.3227 112.0783 105.3472 112.1098 109.9496 108.8501 108.3969 119.8973 120.8783 119.2142 120.5725 119.8303 119.5936 120.2532 118.265 121.4714 107.7936 112.926 109.212 109.3504 108.2775 109.1732 120.0268 119.9291 120.0425 120.3738 119.7231 119.9025 119.5561 120.1471 120.2952 110.8784 104.9266 110.9634 109.6927 109.6683 110.6289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 13 13 3 3 3 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 6 6 6 14 14 14 1 1 5 5 14 14 4 4 8 8 4 4 7 7 6 6 17 17 6 6 18 18 7 7 23 23 8 8 24 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 4 4 4 3 3 13 13 13 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 6 14 5 9 26 27 28 4 15 16 4 15 16 19 20 21 19 20 21 3 15 16 3 15 16 3 15 16 7 8 7 8 7 8 10 17 10 17 11 18 11 18 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 37.5659 159.6229 -80.4636 -140.3552 102.0309 -63.4337 178.2114 58.7001 63.8997 -176.5537 -58.8601 177.2651 -63.1883 54.5053 -179.1427 59.9546 -61.7143 67.4242 -53.4785 -175.1474 -76.2967 166.8908 48.2908 162.8719 46.0594 -72.5407 43.5855 -73.227 168.173 163.8084 -17.3578 -74.5815 104.2522 43.3775 -137.7888 178.2261 -2.4761 -0.627 178.6708 -178.3175 2.8359 0.524 -178.3225 0.237 179.7787 -179.0624 0.4792 -0.0333 -179.7619 178.7755 -0.9531 0.2589 179.7957 -179.2822 0.2545 -0.3609 -179.8969 179.3673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:9,13,12,10,11,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s4;s6;s6;s3;s7;s8;s10s11;s2;s4;s5;s5;s7;s8;s9;s9;s9;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822217 0.000000 3.122872 1.440314 0.000000 1.440055 2.893037 2.479675 0.000000 2.442277 2.320556 1.497703 1.546678 0.000000 2.367824 4.344204 3.791269 1.513113 2.519364 0.000000 3.663156 5.257023 4.388687 2.517340 3.239688 1.402873 0.000000 2.677219 5.090053 4.809827 2.532771 3.450830 1.400592 2.427564 0.000000 4.465568 2.336525 1.492967 3.819162 2.465859 4.943006 5.395219 5.907431 0.000000 4.768275 6.583838 5.730047 3.803623 4.487409 2.422970 1.397134 2.797919 6.644571 0.000000 4.062634 6.452941 6.059464 3.814824 4.643697 2.422818 2.799300 1.397760 7.067856 2.421919 0.000000 4.929571 7.097297 6.448103 4.311709 5.067952 2.798667 2.423925 2.422912 7.388326 1.399270 1.398276 0.000000 3.495302 1.454200 2.351930 3.647843 3.474279 5.160245 5.977818 5.993169 3.229158 7.352072 7.365304 7.958417 0.000000 2.063456 3.059819 2.574971 1.116270 2.212253 2.182000 2.751438 3.351305 4.004768 4.101775 4.525492 4.826555 3.381665 0.000000 3.374748 3.285077 2.125117 2.195779 1.111579 2.636787 2.889913 3.680328 2.652812 4.035091 4.635017 4.780787 4.365550 2.721105 0.000000 2.552813 2.534713 2.191692 2.179702 1.112806 2.898730 3.831411 3.404392 2.799875 4.904636 4.581971 5.217930 3.909400 3.096869 1.787106 0.000000 4.058498 5.146151 4.094123 2.719387 3.236332 2.166086 1.088222 3.415413 5.031787 2.156562 3.887487 3.408737 5.728341 2.605778 2.743941 4.064519 0.000000 2.292628 4.819671 4.846851 2.728208 3.590132 2.156265 3.412792 1.093093 5.953756 3.890865 2.171681 3.418979 5.736330 3.629984 4.085262 3.309076 4.311597 0.000000 5.063153 3.299381 2.119901 4.142397 2.790157 5.050024 5.217757 6.123093 1.101195 6.391423 7.150074 7.266965 4.092250 4.257867 2.521573 3.281829 4.716696 6.352377 0.000000 4.665539 2.659393 2.195566 4.198134 2.725637 5.207811 5.788298 5.965186 1.100046 6.944847 7.094967 7.527409 3.805961 4.630982 2.941636 2.607147 5.593869 5.902883 1.793702 0.000000 5.106549 2.552977 2.121024 4.598181 3.408898 5.852605 6.316161 6.838611 1.102956 7.612104 8.051704 8.392200 3.017807 4.611538 3.694087 3.755958 5.875349 6.821201 1.781504 1.775916 0.000000 0.993176 2.040086 2.742318 1.999812 2.497185 3.227747 4.459063 3.606505 4.019319 5.644997 5.001365 5.869839 2.691885 2.443100 3.575970 2.535617 4.706734 3.129437 4.785601 4.196834 4.510056 0.000000 5.746620 7.373904 6.391622 4.672725 5.251844 3.409274 2.156589 3.886209 7.211481 1.088294 3.407948 2.159384 8.083767 4.819944 4.646903 5.757692 2.481165 4.979137 6.812825 7.576953 8.157793 6.590598 0.000000 4.682685 7.163886 6.909876 4.687886 5.487401 3.408477 3.887823 2.156905 7.894063 3.408994 1.088533 2.159741 8.103683 5.451666 5.553393 5.263058 4.975997 2.499985 8.042193 7.819736 8.875796 5.588603 4.307755 0.000000 5.983143 8.175943 7.508766 5.399697 6.117975 3.886665 3.409110 3.408789 8.398631 2.159731 2.159398 1.087998 9.046304 5.893148 5.767648 6.226846 4.305739 4.319353 8.224985 8.507265 9.419106 6.930322 2.486745 2.488364 0.000000 4.492725 2.102598 2.631142 4.429581 4.016303 5.926288 6.589980 6.870380 3.077585 7.983355 8.216706 8.706508 1.092995 4.080416 4.738810 4.514924 6.192744 6.692952 3.860765 3.771174 2.523067 3.723559 8.626068 9.005950 9.790135 0.000000 3.736542 1.992220 3.243205 4.260297 4.188219 5.739587 6.712106 6.374024 4.030692 8.047163 7.768749 8.511091 1.095527 4.116824 5.181289 4.400117 6.586665 5.938795 4.996861 4.395298 3.772910 2.811765 8.853309 8.397774 9.592833 1.806489 0.000000 3.229958 2.105299 2.607939 3.286382 3.521479 4.743086 5.467221 5.654805 3.779024 6.834565 6.985535 7.496056 1.093815 2.739111 4.357796 4.158982 5.176426 5.502389 4.459464 4.492173 3.711902 2.647906 7.528426 7.769443 8.574268 1.798233 1.811864 0.000000 1.8991439 0.3804874 0.3470532 -9.92546 -9.91872 -9.89992 -9.89486 -9.89387 -9.89283 -9.89202 -9.88615 -0.99807 -0.92139 -0.79813 -0.77405 -0.69841 -0.66832 -0.65627 -0.63497 -0.58742 -0.54742 -0.53941 -0.51403 -0.46284 -0.46205 -0.44733 -0.43580 -0.41499 -0.39933 -0.39450 -0.38590 -0.37624 -0.36659 -0.36401 -0.35730 -0.35592 -0.34060 -0.32174 -0.31178 -0.29632 -0.28854 -0.26604 -0.22903 -0.21986 -0.21643 -0.20172 -0.19024 -0.02818 -0.02305 0.03023 0.06671 0.08030 0.09482 0.09569 0.10031 0.11038 0.11847 0.12353 0.13225 0.13895 0.14460 0.15202 0.16002 0.16523 0.17154 0.18259 0.18723 0.19086 0.20221 0.20856 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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 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 -18.79849 -18.73750 -14.04695 -9.94589 -9.94170 -9.92546 -9.91872 -9.89992 -9.89486 -9.89387 -9.89283 -9.89202 -9.88615 -0.99807 -0.92139 -0.79813 -0.77405 -0.69841 -0.66832 -0.65627 -0.63497 -0.58742 -0.54742 -0.53941 -0.51403 -0.46284 -0.46205 -0.44733 -0.43580 -0.41499 -0.39933 -0.39450 -0.38590 -0.37624 -0.36659 -0.36401 -0.35730 -0.35592 -0.34060 -0.32174 -0.31178 -0.29632 -0.28854 -0.26604 -0.22903 -0.21986 -0.21643 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3.073698 1.800627 0.000000 4.132214 5.239807 4.160507 2.750843 3.205632 2.183397 1.098345 3.440096 5.132960 2.175528 3.917666 3.441598 5.910851 2.580597 2.653828 3.979498 0.000000 2.350211 4.833075 4.903696 2.738641 3.667477 2.159396 3.425381 1.093644 5.967950 3.920354 2.193246 3.453002 5.881690 3.642517 4.222505 3.404302 4.330740 0.000000 5.038297 3.375853 2.108728 4.178499 2.746120 5.094954 5.296575 6.150505 1.105133 6.465455 7.182667 7.323615 4.138768 4.308295 2.485702 3.113616 4.830775 6.360719 0.000000 4.535628 2.669527 2.177538 4.162486 2.714508 5.184172 5.807955 5.916649 1.110616 6.963079 7.054897 7.520685 3.778909 4.619883 3.028486 2.485966 5.653370 5.831519 1.807805 0.000000 5.077012 2.626674 2.124772 4.643914 3.413478 5.908131 6.400566 6.884658 1.102194 7.697401 8.105393 8.467403 3.011749 4.683495 3.684856 3.709057 5.982435 6.849144 1.788903 1.803430 0.000000 1.000912 1.866551 2.644155 1.982511 2.443183 3.253892 4.490718 3.674844 3.861101 5.706234 5.088248 5.956474 2.731972 2.482799 3.517855 2.552832 4.721112 3.203945 4.640702 3.955812 4.376962 0.000000 5.860212 7.474162 6.465480 4.725586 5.252678 3.449377 2.177328 3.923205 7.300089 1.096143 3.439580 2.181223 8.288785 4.830621 4.643726 5.679527 2.501594 5.016361 6.902720 7.617526 8.254220 6.649747 0.000000 4.787781 7.213763 6.986160 4.733940 5.562481 3.443457 3.915635 2.176782 7.928102 3.438924 1.096228 2.178636 8.289192 5.489991 5.702895 5.305075 5.013829 2.528653 8.066155 7.766950 8.922640 5.689839 4.346953 0.000000 6.113815 8.265210 7.595416 5.463856 6.166491 3.937850 3.442817 3.447532 8.466738 2.182276 2.182710 1.096059 9.262046 5.932478 5.864481 6.204837 4.346627 4.363103 8.284797 8.505089 9.498033 7.028124 2.514483 2.513376 0.000000 4.575098 2.133606 2.705978 4.598225 4.103045 6.109385 6.812251 7.042212 3.064439 8.216146 8.408329 8.930478 1.105886 4.327637 4.763889 4.597645 6.429224 6.829017 3.897107 3.707788 2.477367 3.734554 8.870911 9.186996 10.021806 0.000000 3.825635 2.055075 3.370330 4.412830 4.353401 5.906309 6.893533 6.554828 4.108777 8.247601 7.966753 8.723051 1.103483 4.300072 5.290541 4.649145 6.758404 6.103875 5.091397 4.439566 3.836820 2.915485 9.054051 8.596913 9.813210 1.806404 0.000000 3.450542 2.133544 2.665986 3.519967 3.646079 4.997472 5.718727 5.940629 3.770169 7.112179 7.291705 7.804549 1.104422 3.011393 4.378794 4.347583 5.391046 5.773776 4.477668 4.466677 3.654781 2.835223 7.793635 8.084873 8.893022 1.806901 1.815533 0.000000 1.8785202 0.3684550 0.3365735 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= 157 157 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 29721 LenC2= 5446 LenP2D= 18395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.07D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.185922124414 -594.253268890992 -0.067346766579 -594.391784543180 -0.138515652188 -594.399826462021 -0.008041918840 -594.405428247171 -0.005601785151 -594.405790727747 -0.000362480576 -594.405806396219 -0.000015668472 -594.405740668919 0.000065727301 -594.405740725163 -0.000000056244 -594.405740832710 -0.000000107548 -594.405740861444 -0.000000028733 -594.405740866410 -0.000000004967 -594.405740866672 -0.000000000261 -594.405740866683 -0.000000000011 -594.405740866684 0.000000000000 -594.405740867 15 5.920146335372e+02 -2.986058406323e+03 1.000190865598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03991899e+00 4.23031229e-01 5.04895678e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002368749 -0.019199159 -0.015724818 -0.007059973 -0.028100494 -0.019677232 0.013762163 0.015442775 0.037623993 0.000345542 -0.002023518 0.000034974 0.002623985 0.016475171 0.001319074 -0.008424432 0.004573841 -0.004381370 -0.001754511 0.002894592 0.000993301 -0.003606728 -0.010794176 -0.003315862 -0.005351923 0.009425984 -0.001134265 0.003199727 0.009128040 0.004204661 0.005253185 -0.006671030 0.000102205 0.010503072 0.000526373 0.002930611 -0.001384317 -0.008458171 -0.002605310 0.000446988 0.003312169 0.010640167 -0.004084982 0.000319059 -0.003900762 -0.002474089 -0.000750121 -0.001788122 -0.003987335 0.004882213 -0.000078966 -0.000964942 0.001108336 -0.000841407 0.001388446 0.001574432 0.000831490 0.003535894 -0.007130769 0.001250675 -0.000189626 0.001266184 -0.000664592 -0.000745030 0.001346327 0.003782813 0.002215909 0.004667214 0.001798255 0.003222118 -0.003996775 -0.000348878 0.005417984 0.000612255 0.001431786 -0.007102580 0.004520759 0.000010422 -0.005021166 0.000127236 -0.007657071 0.002605367 0.004921252 -0.004835773 0.037623993 0.007970514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.416145776431 -594.416157785037 -0.000012008606 -594.416157454533 0.000000330504 -594.416157957842 -0.000000503309 -594.416157963861 -0.000000006019 -594.416157969574 -0.000000005713 -594.416157969636 -0.000000000062 -594.416157969650 -0.000000000014 -594.416157969654 -0.000000000004 -594.416157970 9 5.914362919090e+02 -2.965593607618e+03 9.903181877466e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 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 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 -18.802492 -18.735003 -14.052672 -9.948959 -9.945426 -9.930216 -9.925682 -9.905841 -9.900256 -9.899421 -9.898260 -9.897250 -9.890654 -0.965274 -0.908908 -0.805777 -0.768081 -0.697225 -0.664910 -0.656568 -0.627581 -0.587857 -0.546953 -0.537375 -0.511711 -0.459524 -0.457015 -0.441698 -0.429937 -0.410608 -0.399973 -0.393324 -0.385373 -0.375028 -0.365766 -0.364661 -0.361484 -0.354958 -0.340789 -0.318828 -0.308533 -0.296713 -0.290580 -0.269261 -0.231454 -0.218759 -0.215779 -0.199820 -0.195892 -0.032596 -0.027475 -0.010917 0.055194 0.082541 0.088610 0.092864 0.097316 0.105877 0.119581 0.121489 0.128010 0.138197 0.147937 0.150454 0.157714 0.160936 0.168386 0.179840 0.182172 0.185298 0.198297 0.205047 0.213205 0.219245 0.234136 0.240379 0.261079 0.263659 0.275304 0.281090 0.285369 0.287285 0.300858 0.311698 0.326924 0.336432 0.345895 0.350633 0.358250 0.362329 0.370872 0.380771 0.390690 0.407534 0.414158 0.418532 0.435346 0.441352 0.445883 0.459209 0.499275 0.508201 0.514072 0.545486 0.576596 0.603034 0.614915 0.630507 0.640236 0.659608 0.673224 0.709769 0.728964 0.737249 0.765304 0.797905 0.830416 0.836203 0.868354 0.910668 0.914639 0.926234 0.937377 0.952318 0.969323 0.990742 1.020299 1.024004 1.047829 1.059920 1.076377 1.085947 1.089241 1.114849 1.122304 1.141435 1.156418 1.185948 1.190443 1.241811 1.266669 1.328191 1.368127 1.470790 1.503363 1.637853 1.762014 22.328022 22.499681 22.521023 22.555309 22.564551 22.594919 22.644582 22.669405 22.690965 22.786062 31.476952 41.467431 41.564911 29.119236 29.117892 22.049975 15.959054 15.958656 15.956308 15.956514 15.954682 15.955965 15.955013 15.956272 15.956060 15.954673 2.367690 2.507962 2.001816 1.512039 1.618288 1.608776 1.562263 1.594591 1.669716 1.618578 1.449104 1.491085 1.300657 1.161430 1.391776 1.307776 1.325179 1.275443 1.256083 1.259661 1.385654 1.341409 1.249744 1.336358 1.396069 1.306879 1.740165 1.040111 1.520733 1.438591 2.015019 2.272851 1.303857 1.302618 1.955417 1.982458 1.414209 1.431522 2.794660 1.607391 1.783322 1.342123 1.363995 1.612543 1.257746 1.560950 1.378577 1.223786 1.140968 1.257409 1.293097 1.126908 1.280322 1.152393 1.299632 1.449474 1.229015 1.549284 1.308932 1.476291 1.619374 1.294186 1.412896 1.472050 1.441016 1.137836 1.363405 1.362461 1.588292 1.484223 1.935796 1.829543 1.953927 1.514731 1.404130 1.798006 1.969308 1.966138 1.608071 1.645102 1.619800 2.016828 1.947842 1.759114 1.792884 2.033222 2.241655 2.017785 1.781288 1.841359 2.179873 2.028579 2.236766 2.477127 2.199570 3.008766 2.178041 1.919942 2.314637 2.857452 2.580214 2.480507 2.565657 2.798175 2.812469 2.897477 2.863908 2.905892 2.982983 2.881362 2.681729 2.912441 2.796127 2.730710 2.710166 3.044212 2.879726 2.627760 2.979629 2.664916 2.646708 2.680779 2.768399 2.636762 2.667346 2.615264 2.902207 2.703316 2.710087 3.239097 3.824646 3.104820 5.050794 5.016447 57.408424 57.392108 57.405011 57.398734 57.405998 57.405054 57.393961 57.386219 57.395971 57.381838 80.069411 105.846955 105.846159 5.914362919090D+02 PT1373.200S 2018-04-23T19:00:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 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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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85948 0.94000 0.92687 1.10555 1.10066 1.23925 0.32754 0.36771 0.48160 1.13259 0.85917 0.96053 0.93901 1.23123 1.04733 1.05855 0.41356 0.36552 0.29291 1.15996 0.83017 0.88623 0.81428 0.90598 1.01356 0.90711 0.06998 0.29384 0.13396 1.17442 0.81398 0.73724 0.62474 0.89817 0.81959 0.83732 0.09847 0.06573 0.10757 1.17437 0.81409 0.73817 0.63223 0.78168 0.94931 0.89836 0.02504 0.28999 0.13435 1.17440 0.81394 0.75586 0.41222 0.88780 0.91051 0.78445 -0.14512 -0.17492 0.15820 1.17438 0.81406 0.74950 0.54843 0.91184 0.91366 0.79058 0.12345 0.15973 0.23234 1.17439 0.81403 0.75291 0.56234 0.90365 0.92881 0.77759 0.04555 0.21941 0.22054 1.17430 0.81428 0.73974 0.67751 0.89561 0.94977 0.83315 0.17212 0.21583 0.12427 1.17442 0.81416 0.75515 0.51814 0.90310 0.91894 0.78133 0.01568 0.11594 0.23292 1.17442 0.81414 0.75524 0.52077 0.91154 0.91509 0.77525 0.05824 0.08641 0.20821 1.17442 0.81418 0.75499 0.53219 0.92200 0.89829 0.78175 0.14906 -0.00713 0.22376 1.17440 0.81433 0.75318 0.65918 0.87635 0.93323 0.81222 0.15462 0.17667 0.12916 0.51239 0.28553 0.51141 0.24533 0.50631 0.26429 0.51636 0.25522 0.51025 0.20472 0.50866 0.26553 0.50852 0.27127 0.51274 0.25767 0.46888 0.16440 0.51657 0.26131 0.51632 0.26068 0.51623 0.25870 0.51399 0.27139 0.51098 0.26103 0.51142 0.25355 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 O O N 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 -0.480988 -0.300413 -0.015073 -0.177223 -0.437581 0.422662 -0.417983 -0.399226 -0.596579 -0.229771 -0.219317 -0.243513 -0.483337 0.202079 0.243265 0.229398 0.228414 0.285038 0.225802 0.220215 0.229589 0.366720 0.222128 0.222993 0.225067 0.214620 0.227992 0.235022 0.00000 -1.10113359e+00 5.40542493e-01 6.57721284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7988 1.3739 1.6718 3.5378 -63.6001 -77.0138 -78.1495 -1.1525 3.6668 1.0393 9.3211 -4.0927 -5.2284 -1.1525 3.6668 1.0393 -6.7731 -11.2598 -15.8602 19.5213 -5.1594 -5.2592 -21.4185 -0.4578 -0.9005 1.4931 -3103.5336 -407.8043 -523.5272 -114.8152 -28.4408 -70.6263 -74.3326 -137.5246 -89.2812 -642.7586 -620.6947 -151.5630 8.7028 -35.3355 -17.9316 0 -594.416158 3.745E-9 1.494E-5 6.9299875,-3.0428194,-3.8871681,-0.8568882,2.7261634,0.7726747 C01 [X(C10H15N1O2)] -1.1011336 0.5405425 0.6577213 @ 0.000026825 0.000018027 -0.000018726 0.000028730 0.000032078 0.000030378 -0.000017648 -0.000033122 -0.000018598 -0.000002138 -0.000001967 0.000046482 -0.000024558 -0.000007219 -0.000040362 -0.000001365 -0.000025029 0.000004026 0.000023297 -0.000008327 0.000000916 0.000013733 0.000020124 0.000000798 0.000001768 -0.000001661 -0.000001195 -0.000016965 -0.000010065 -0.000014204 -0.000004300 0.000023273 0.000001567 -0.000014819 -0.000011089 -0.000017114 -0.000027444 0.000002580 -0.000012369 -0.000007125 -0.000001274 -0.000018975 0.000027735 0.000012586 0.000003334 -0.000000878 -0.000003871 0.000017320 0.000004180 -0.000001975 -0.000006121 -0.000004428 0.000002435 0.000001433 0.000006492 0.000001616 -0.000010594 -0.000002945 0.000001431 0.000007079 0.000007325 -0.000002073 0.000009223 -0.000012572 0.000001279 0.000020021 -0.000002666 -0.000004398 -0.000010356 -0.000003166 0.000005382 -0.000002019 -0.000006298 0.000000636 -0.000008912 0.000006827 -0.000004356 0.000001793 0.000002806 -0.000000557 0.000025128 -0.000000400 -0.000004463 0.000010048 166.11249999999995 AuxInfo=1/0/N:9,13,12,10,11,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s4;s6;s6;s3;s7;s8;s10s11;s2;s4;s5;s5;s7;s8;s9;s9;s9;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000293540 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:9,13,12,10,11,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s4;s6;s6;s3;s7;s8;s10s11;s2;s4;s5;s5;s7;s8;s9;s9;s9;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3296.inp" -scrdir="/scratch/" chk=000293540-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 000293540 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000166 0.000043 0.079453 0.026010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.826203e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.4229881541 160 372 160 49 49 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 28 28 28 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 0 166.11249999999995 AuxInfo=1/0/N:9,13,12,10,11,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s4;s6;s6;s3;s7;s8;s10s11;s2;s4;s5;s5;s7;s8;s9;s9;s9;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.741678 0.000000 3.125424 1.536754 0.000000 1.464990 2.923601 2.525982 0.000000 2.474212 2.409540 1.495324 1.549936 0.000000 2.434748 4.389999 3.846498 1.526395 2.535408 0.000000 3.747207 5.336060 4.453855 2.549327 3.230642 1.418174 0.000000 2.761345 5.129320 4.874805 2.558904 3.509741 1.414759 2.443621 0.000000 4.423173 2.403380 1.489703 3.850997 2.464281 4.987466 5.470530 5.940190 0.000000 4.878515 6.672966 5.803332 3.852335 4.497672 2.458275 1.412267 2.827096 6.720364 0.000000 4.167715 6.508981 6.132642 3.857268 4.701925 2.452939 2.819434 1.414049 7.108760 2.444662 0.000000 5.050934 7.179632 6.529361 4.367825 5.110059 2.841792 2.449025 2.453728 7.452164 1.415241 1.413960 0.000000 3.576700 1.472592 2.432846 3.798208 3.582220 5.324357 6.163839 6.162758 3.244230 7.553945 7.553247 8.166008 0.000000 2.123500 3.120395 2.620770 1.113104 2.158051 2.166394 2.739681 3.366834 4.052318 4.112857 4.553500 4.857008 3.582735 0.000000 3.417408 3.360960 2.081738 2.189563 1.105659 2.679117 2.872736 3.796432 2.674272 4.057868 4.756667 4.868011 4.409074 2.580354 0.000000 2.629952 2.656683 2.175423 2.181855 1.114455 2.877273 3.760749 3.439167 2.712673 4.841658 4.596156 5.193215 4.059015 3.073698 1.800626 0.000000 4.132214 5.239807 4.160507 2.750843 3.205632 2.183397 1.098345 3.440096 5.132960 2.175528 3.917666 3.441597 5.910851 2.580597 2.653828 3.979497 0.000000 2.350212 4.833075 4.903697 2.738641 3.667477 2.159396 3.425381 1.093644 5.967950 3.920354 2.193247 3.453002 5.881690 3.642517 4.222505 3.404302 4.330740 0.000000 5.038296 3.375853 2.108728 4.178498 2.746120 5.094954 5.296575 6.150505 1.105133 6.465455 7.182667 7.323614 4.138768 4.308295 2.485702 3.113616 4.830775 6.360719 0.000000 4.535628 2.669527 2.177538 4.162486 2.714508 5.184172 5.807955 5.916650 1.110617 6.963078 7.054897 7.520685 3.778909 4.619883 3.028486 2.485966 5.653370 5.831519 1.807805 0.000000 5.077012 2.626674 2.124772 4.643914 3.413479 5.908131 6.400567 6.884659 1.102194 7.697401 8.105393 8.467403 3.011748 4.683495 3.684857 3.709057 5.982436 6.849144 1.788904 1.803431 0.000000 1.000912 1.866551 2.644156 1.982511 2.443184 3.253892 4.490719 3.674844 3.861101 5.706234 5.088249 5.956474 2.731972 2.482799 3.517855 2.552833 4.721113 3.203945 4.640702 3.955812 4.376962 0.000000 5.860212 7.474162 6.465480 4.725586 5.252678 3.449377 2.177328 3.923205 7.300089 1.096143 3.439580 2.181223 8.288785 4.830621 4.643726 5.679527 2.501594 5.016361 6.902720 7.617526 8.254220 6.649747 0.000000 4.787781 7.213762 6.986160 4.733939 5.562480 3.443457 3.915635 2.176781 7.928102 3.438924 1.096228 2.178636 8.289192 5.489990 5.702894 5.305075 5.013828 2.528653 8.066154 7.766950 8.922640 5.689839 4.346953 0.000000 6.113815 8.265210 7.595416 5.463856 6.166491 3.937850 3.442816 3.447532 8.466737 2.182277 2.182710 1.096059 9.262046 5.932478 5.864480 6.204837 4.346627 4.363103 8.284796 8.505089 9.498034 7.028124 2.514483 2.513376 0.000000 4.575098 2.133606 2.705978 4.598226 4.103046 6.109385 6.812252 7.042212 3.064440 8.216146 8.408330 8.930478 1.105886 4.327638 4.763890 4.597646 6.429225 6.829018 3.897108 3.707789 2.477367 3.734554 8.870912 9.186996 10.021806 0.000000 3.825635 2.055075 3.370330 4.412830 4.353402 5.906309 6.893534 6.554828 4.108777 8.247601 7.966754 8.723051 1.103483 4.300072 5.290541 4.649145 6.758404 6.103875 5.091397 4.439566 3.836820 2.915484 9.054051 8.596913 9.813210 1.806404 0.000000 3.450542 2.133544 2.665987 3.519968 3.646079 4.997471 5.718728 5.940630 3.770169 7.112179 7.291705 7.804549 1.104422 3.011393 4.378795 4.347584 5.391046 5.773776 4.477669 4.466677 3.654781 2.835223 7.793635 8.084873 8.893022 1.806902 1.815533 0.000000 C10H15NO2 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 0 166.11249999999995 AuxInfo=1/0/N:9,13,12,10,11,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s4;s6;s6;s3;s7;s8;s10s11;s2;s4;s5;s5;s7;s8;s9;s9;s9;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8785204 0.3684550 0.3365735 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= 29721 LenC2= 5446 LenP2D= 18395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.07D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.208422955907 -594.266572852343 -0.058149896436 -594.397559400239 -0.130986547896 -594.407881727837 -0.010322327597 -594.415100791454 -0.007219063617 -594.416159493398 -0.001058701944 -594.416195288607 -0.000035795209 -594.416199747525 -0.000004458918 -594.416170290446 0.000029457079 -594.416170399680 -0.000000109234 -594.416170466710 -0.000000067030 -594.416170528474 -0.000000061763 -594.416170535497 -0.000000007024 -594.416170535668 -0.000000000171 -594.416170535697 -0.000000000030 -594.416170535706 -0.000000000008 -594.416170536 16 5.914362424405e+02 -2.965593420075e+03 9.903180189451e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048460. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 2.18D+02 7.60D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 5.18D+01 1.71D+00. 84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 2.24D-01 6.37D-02. 84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 2.74D-05 7.05D-04. 46 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 8.44D-09 8.67D-06. 3 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 5.70D-13 7.09D-08. 2 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 2.95D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 387 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.243 -6.319 112.761 7.859 13.291 87.292 251.301 -18.525 214.019 19.723 47.840 153.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1165.900S 2018-04-23T19:05:08.000+02:00 -18.80248 -18.73502 -14.05267 -9.94896 -9.94543 -9.93021 -9.92569 -9.90584 -9.90026 -9.89942 -9.89826 -9.89725 -9.89066 -0.96527 -0.90892 -0.80578 -0.76808 -0.69723 -0.66491 -0.65657 -0.62758 -0.58786 -0.54695 -0.53737 -0.51171 -0.45953 -0.45702 -0.44170 -0.42994 -0.41061 -0.39997 -0.39333 -0.38537 -0.37503 -0.36577 -0.36466 -0.36148 -0.35496 -0.34079 -0.31883 -0.30853 -0.29671 -0.29058 -0.26926 -0.23146 -0.21876 -0.21578 -0.19983 -0.19590 -0.03260 -0.02747 -0.01092 0.05519 0.08254 0.08860 0.09286 0.09731 0.10589 0.11958 0.12147 0.12801 0.13819 0.14794 0.15045 0.15769 0.16094 0.16838 0.17984 0.18217 0.18529 0.19830 0.20505 0.21318 0.21925 0.23412 0.24037 0.26107 0.26366 0.27531 0.28109 0.28538 0.28729 0.30087 0.31170 0.32691 0.33641 0.34586 0.35059 0.35825 0.36233 0.37087 0.38076 0.39070 0.40751 0.41412 0.41850 0.43535 0.44137 0.44589 0.45923 0.49928 0.50821 0.51414 0.54547 0.57659 0.60304 0.61491 0.63048 0.64025 0.65965 0.67301 0.70975 0.72896 0.73729 0.76535 0.79790 0.83044 0.83620 0.86835 0.91066 0.91466 0.92623 0.93738 0.95231 0.96934 0.99073 1.02030 1.02400 1.04776 1.05992 1.07638 1.08593 1.08925 1.11485 1.12233 1.14144 1.15642 1.18595 1.19043 1.24182 1.26665 1.32819 1.36814 1.47079 1.50334 1.63785 1.76199 22.32802 22.49968 22.52102 22.55530 22.56455 22.59492 22.64458 22.66941 22.69096 22.78606 31.47695 41.46744 41.56489 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 O O N 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 -0.480967 -0.300393 -0.015027 -0.177309 -0.437591 0.422647 -0.418071 -0.399156 -0.596582 -0.229695 -0.219258 -0.243536 -0.483409 0.202097 0.243270 0.229391 0.228417 0.285036 0.225796 0.220212 0.229598 0.366709 0.222089 0.222970 0.225097 0.214636 0.228007 0.235023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.114258 -0.300393 -0.015027 0.024788 0.035071 0.422647 -0.189654 -0.114120 0.079023 -0.007606 0.003711 -0.018439 0.194256 0.00000 9.94333461e-01 9.73820795e-01 -1.98846326e-02 1.62243443e+02 -6.31891999e+00 1.12761486e+02 7.85915100e+00 1.32909486e+01 8.72918946e+01 -12.4713 -0.0008 -0.0005 0.0002 2.9263 8.4931 28.9328 33.8237 71.3153 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8645 33.7276 71.2911 91.1644 116.3212 170.5892 215.2534 231.7510 243.8344 253.3947 290.2238 327.8579 390.5265 404.7768 434.6666 462.2922 496.0442 540.9565 616.2736 619.9821 650.3929 683.3295 706.6376 759.2242 818.2320 857.7262 878.9983 913.8029 939.6776 967.2328 980.6526 989.2899 999.1334 1000.8154 1024.7374 1041.7716 1061.8745 1092.1354 1116.5993 1123.7877 1143.8021 1169.2528 1176.2243 1179.0549 1199.7763 1219.7968 1247.4584 1295.8023 1324.7230 1340.8174 1386.5380 1403.3882 1414.2280 1421.6377 1427.7054 1436.9649 1445.5977 1454.4669 1474.5043 1477.0640 1483.4301 1594.0703 1615.2190 2924.1729 2939.6527 2945.9400 2971.8536 3046.7212 3056.9697 3070.9767 3098.6009 3104.0242 3105.6886 3123.4801 3137.3996 3156.0926 3173.3960 3374.6140 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