Gaussian 09 GINC-KIMIK2022 CBGUSER 000065932 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:12,10,11,5,14,13,15,6,9,8,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OONN2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s6;s3s5;s7;s6;s9;s10s11;s2s9;s4s8;s3s4;s5;s5;s10;s11;s12;s13;s13;s3;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21443.inp" -scrdir="/scratch/" chk=000065932.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000065932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 7 26 13 27 8 15 23 14 15 6 8 16 17 7 10 9 14 11 13 12 18 12 19 20 21 22 24 25 1.3639 0.9695 1.4217 0.9724 1.3426 1.3671 1.012 1.3724 1.3145 1.4933 1.5152 1.0972 1.0996 1.3949 1.3948 1.3947 1.3452 1.3949 1.4934 1.3949 1.0869 1.3949 1.0869 1.0861 1.0951 1.096 1.0802 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 8 8 15 14 6 6 6 8 8 16 5 5 7 1 1 6 3 3 5 7 7 11 6 6 12 9 9 12 10 10 11 2 2 2 9 9 21 4 4 8 3 3 4 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 26 27 15 23 23 15 8 16 17 16 17 17 7 10 10 6 9 9 5 14 14 11 13 13 12 18 18 12 19 19 11 20 20 9 21 22 21 22 22 8 24 24 4 25 25 110.9129 107.0498 105.8363 127.798 126.3657 104.7494 113.4286 111.4862 109.072 111.2453 107.3332 103.7079 120.8031 119.1944 120.0025 119.9536 120.0461 120.0002 121.1465 107.8538 130.9997 120.0024 120.825 119.1726 119.9954 120.8892 119.1154 119.9988 120.7848 119.2163 120.0007 119.996 120.0032 109.3248 109.1017 108.6125 111.8286 110.8217 107.0703 109.7575 121.0574 129.1848 111.803 122.0953 126.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 27 15 15 23 23 8 8 23 23 15 15 14 14 8 8 16 16 17 17 6 6 16 16 17 17 5 5 10 10 5 5 7 7 1 1 6 6 3 3 5 5 7 7 13 13 7 7 7 11 11 11 6 6 18 18 9 9 19 19 1 1 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 8 8 8 8 15 15 15 15 14 14 15 15 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 6 9 9 21 22 5 14 5 14 4 25 4 25 8 24 3 25 7 10 7 10 7 10 3 14 3 14 3 14 1 9 1 9 12 18 12 18 11 13 11 13 4 24 4 24 12 19 12 19 2 21 22 2 21 22 11 20 11 20 10 20 10 20 21.1374 -158.8824 -179.4769 57.9457 -58.441 179.9999 -0.0166 -0.0466 179.9368 -0.0064 179.982 -179.9607 0.0277 -0.0362 -179.8822 0.0259 -179.9619 -89.9465 89.998 36.5653 -143.4903 150.491 -29.5645 123.3932 -56.586 -3.2456 176.7752 -116.0562 63.9646 -0.0674 179.9524 179.9886 0.0084 -179.9577 0.0092 -0.0128 179.9541 -179.9799 -0.0247 0.0003 179.9554 0.0333 179.8632 -179.9855 -0.1556 -0.0045 179.8606 -179.9604 -0.0953 -89.9588 30.9742 150.357 89.9967 -149.0703 -29.6875 0.0087 -179.9708 -179.9589 0.0616 0.0 179.9795 -179.8672 0.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 6028 LenP2D= 20577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.44D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00578 0.00828 0.00887 0.01426 0.01646 0.01696 0.01773 0.02072 0.02155 0.02157 0.02160 0.02171 0.02229 0.02269 0.02392 0.02560 0.02841 0.04439 0.05063 0.05744 0.06436 0.06740 0.07492 0.10246 0.11276 0.13743 0.14147 0.15721 0.15834 0.15997 0.16001 0.16035 0.16049 0.16297 0.16662 0.21946 0.22136 0.22581 0.23101 0.23569 0.24272 0.24922 0.25030 0.25585 0.28320 0.31056 0.32193 0.33159 0.33808 0.34033 0.34175 0.34464 0.35134 0.35177 0.35317 0.35947 0.35992 0.37362 0.40525 0.42672 0.44389 0.44902 0.45579 0.46461 0.46551 0.47249 0.47567 0.50710 0.52466 0.52787 0.55383 0.57125 0.57489 0.63229 RFO step: Lambda=-1.69392727D-07. 1 2 0.00115511 0.00000080 0.00000087 0.00000057 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 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 2.66063 1.88367 2.81026 1.87426 2.66121 2.63181 1.92734 2.65841 2.54299 2.88200 2.86116 2.10046 2.09233 2.69308 2.67229 2.68248 2.65077 2.67242 2.85207 2.66876 2.07310 2.66705 2.07128 2.06858 2.08990 2.09820 2.05556 2.05491 1.92066 1.89253 1.88566 2.19105 2.20644 1.83766 2.00363 1.90037 1.89269 1.89962 1.90806 1.85364 2.11360 2.10342 2.06417 2.11893 2.04390 2.12002 2.13880 1.82179 2.32031 2.06792 2.10807 2.10709 2.11544 2.07579 2.09192 2.11425 2.07023 2.09868 2.08420 2.09732 2.10165 1.87981 1.92973 1.90823 1.91519 1.91819 1.91246 1.93904 2.11509 2.22895 1.94062 2.15148 2.19107 0.45063 -2.71832 2.86728 0.77484 -1.33216 3.07834 0.00065 -0.07133 3.13416 0.00095 3.13648 -3.13248 0.00306 0.00256 -3.12449 -0.00211 -3.13748 -1.01125 2.19932 1.12289 -1.94972 3.13265 0.06004 2.85097 -0.37522 0.71643 -2.50977 -1.30124 1.75576 0.06905 -3.04398 -3.14001 0.03014 3.05765 -0.07465 -0.01688 3.13400 -3.13745 -0.01124 -0.02324 3.10297 -0.00198 3.12389 -3.06997 0.05590 0.00277 3.13728 -3.12345 0.01106 -1.70760 0.39403 2.49820 1.41826 -2.76330 -0.65913 -0.00273 -3.13957 3.12948 -0.00735 0.01002 -3.13635 -3.12437 0.01245 -0.00015 -0.00008 0.00001 0.00001 -0.00006 0.00006 0.00001 0.00005 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00005 -0.00001 -0.00006 0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00004 0.00001 -0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00006 0.00024 -0.00004 0.00004 -0.00019 -0.00003 -0.00007 0.00000 0.00000 0.00007 -0.00006 0.00000 0.00003 0.00001 -0.00006 -0.00011 -0.00002 -0.00011 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00016 0.00013 0.00003 0.00002 0.00010 -0.00001 0.00007 -0.00017 -0.00001 0.00021 -0.00022 0.00001 0.00000 0.00004 -0.00005 0.00000 -0.00004 0.00005 0.00011 -0.00005 -0.00006 -0.00003 0.00012 -0.00010 -0.00009 0.00016 -0.00007 0.00006 -0.00001 -0.00004 0.00004 -0.00011 -0.00010 0.00008 0.00010 -0.00002 0.00000 0.00007 -0.00007 -0.00004 0.00013 -0.00010 0.00039 -0.00003 -0.00005 -0.00011 0.00004 -0.00064 -0.00080 0.00124 0.00108 0.00079 -0.00020 -0.00111 -0.00211 -0.00012 0.00004 -0.00041 0.00061 0.00125 0.00124 0.00143 0.00143 0.00147 0.00146 -0.00032 -0.00012 -0.00052 -0.00031 -0.00045 -0.00024 -0.00065 -0.00021 -0.00065 -0.00022 0.00012 -0.00002 0.00011 -0.00003 0.00059 0.00048 0.00017 0.00007 0.00057 0.00041 0.00039 0.00023 -0.00002 -0.00001 0.00009 0.00010 0.00035 0.00029 0.00038 0.00024 0.00018 0.00028 0.00004 0.00001 0.00018 0.00015 -0.00009 -0.00006 -0.00009 -0.00007 -0.00012 -0.00012 0.00003 0.00003 -0.00004 0.00012 0.00003 0.00008 0.00005 -0.00001 0.00001 0.00004 -0.00001 -0.00006 0.00001 0.00002 0.00005 0.00003 0.00005 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00007 -0.00004 -0.00022 0.00023 0.00000 -0.00013 0.00014 -0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00003 0.00003 -0.00005 0.00006 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00007 0.00004 -0.00003 0.00000 0.00004 0.00006 0.00004 -0.00007 -0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00036 0.00078 -0.00237 -0.00242 -0.00241 0.00025 -0.00028 0.00177 0.00124 0.00029 0.00007 -0.00125 -0.00147 -0.00001 -0.00010 -0.00017 0.00005 -0.00007 -0.00003 -0.00032 -0.00028 -0.00031 -0.00027 -0.00141 -0.00071 -0.00131 -0.00060 -0.00130 -0.00060 0.00029 -0.00014 0.00025 -0.00018 0.00001 0.00008 0.00005 0.00012 -0.00032 -0.00018 0.00009 0.00023 0.00018 0.00028 -0.00043 -0.00033 0.00012 -0.00001 -0.00002 -0.00015 -0.00006 0.00002 0.00001 0.00009 0.00017 0.00016 0.00015 0.00015 0.00008 0.00008 -0.00025 -0.00024 -0.00011 -0.00010 -0.00006 -0.00006 0.00028 -0.00001 0.00000 -0.00007 -0.00001 0.00000 0.00005 -0.00002 0.00008 -0.00002 -0.00001 -0.00003 0.00002 -0.00004 -0.00006 0.00000 -0.00006 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 -0.00012 0.00010 0.00001 -0.00001 0.00016 -0.00005 -0.00014 0.00005 -0.00002 0.00008 -0.00008 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00008 0.00006 0.00001 -0.00007 0.00000 0.00010 -0.00010 -0.00006 0.00010 -0.00004 0.00002 -0.00002 -0.00001 0.00010 -0.00007 -0.00017 0.00007 0.00007 0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00015 -0.00011 0.00075 0.00075 -0.00242 -0.00253 -0.00237 -0.00039 -0.00108 0.00302 0.00233 0.00108 -0.00013 -0.00236 -0.00357 -0.00013 -0.00006 -0.00058 0.00066 0.00118 0.00122 0.00111 0.00115 0.00115 0.00119 -0.00173 -0.00082 -0.00183 -0.00092 -0.00176 -0.00085 -0.00036 -0.00035 -0.00040 -0.00039 0.00013 0.00006 0.00016 0.00009 0.00026 0.00030 0.00026 0.00030 0.00076 0.00069 -0.00003 -0.00010 0.00011 -0.00002 0.00007 -0.00006 0.00029 0.00031 0.00039 0.00033 0.00035 0.00043 0.00019 0.00016 0.00027 0.00023 -0.00033 -0.00030 -0.00020 -0.00017 2.66057 1.88361 2.81053 1.87425 2.66121 2.63175 1.92733 2.65841 2.54303 2.88198 2.86125 2.10044 2.09232 2.69305 2.67231 2.68244 2.65072 2.67242 2.85201 2.66877 2.07308 2.66706 2.07126 2.06859 2.08988 2.09817 2.05555 2.05490 1.92063 1.89250 1.88570 2.19093 2.20654 1.83767 2.00362 1.90053 1.89265 1.89948 1.90812 1.85362 2.11369 2.10334 2.06416 2.11891 2.04392 2.12003 2.13877 1.82179 2.32039 2.06798 2.10808 2.10702 2.11544 2.07588 2.09182 2.11419 2.07033 2.09864 2.08422 2.09731 2.10164 1.87991 1.92966 1.90806 1.91525 1.91827 1.91245 1.93903 2.11512 2.22893 1.94058 2.15163 2.19095 0.45138 -2.71758 2.86486 0.77231 -1.33454 3.07796 -0.00043 -0.06831 3.13649 0.00202 3.13635 -3.13484 -0.00052 0.00243 -3.12456 -0.00269 -3.13681 -1.01007 2.20054 1.12400 -1.94858 3.13381 0.06123 2.84924 -0.37604 0.71460 -2.51068 -1.30299 1.75491 0.06869 -3.04434 -3.14040 0.02975 3.05778 -0.07459 -0.01672 3.13409 -3.13718 -0.01093 -0.02298 3.10327 -0.00122 3.12457 -3.07000 0.05579 0.00288 3.13726 -3.12338 0.01100 -1.70731 0.39433 2.49859 1.41859 -2.76295 -0.65869 -0.00254 -3.13941 3.12974 -0.00712 0.00969 -3.13664 -3.12458 0.01228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000024 0.005466 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.184075e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 7 26 13 27 8 15 23 14 15 6 8 16 17 7 10 9 14 11 13 12 18 12 19 20 21 22 24 25 1.4079 0.9968 1.4871 0.9918 1.4082 1.3927 1.0199 1.4068 1.3457 1.5251 1.5141 1.1115 1.1072 1.4251 1.4141 1.4195 1.4027 1.4142 1.5093 1.4122 1.097 1.4113 1.0961 1.0946 1.1059 1.1103 1.0878 1.0874 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 13 8 8 15 14 6 6 6 8 8 16 5 5 7 1 1 6 3 3 5 7 7 11 6 6 12 9 9 12 10 10 11 2 2 2 9 9 21 4 4 8 3 3 4 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 26 27 15 23 23 15 8 16 17 16 17 17 7 10 10 6 9 9 5 14 14 11 13 13 12 18 18 12 19 19 11 20 20 9 21 22 21 22 22 8 24 24 4 25 25 110.0455 108.4339 108.0405 125.538 126.4197 105.2901 114.7997 108.8831 108.4433 108.8404 109.3238 106.2057 121.1006 120.5168 118.2683 121.4058 117.1066 121.4685 122.5442 104.381 132.9442 118.4833 120.7836 120.7272 121.2058 118.9337 119.8583 121.1377 118.6155 120.2455 119.4159 120.1678 120.4157 107.705 110.5653 109.3338 109.7322 109.9044 109.5756 111.0988 121.1858 127.7093 111.1894 123.2707 125.5389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 26 26 27 27 27 15 15 23 23 8 8 23 23 15 15 14 14 8 8 16 16 17 17 6 6 16 16 17 17 5 5 10 10 5 5 7 7 1 1 6 6 3 3 5 5 7 7 13 13 7 7 7 11 11 11 6 6 18 18 9 9 19 1 1 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 8 8 8 8 15 15 15 15 14 14 15 15 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 6 9 9 21 22 5 14 5 14 4 25 4 25 8 24 3 25 7 10 7 10 7 10 3 14 3 14 3 14 1 9 1 9 12 18 12 18 11 13 11 13 4 24 4 24 12 19 12 19 2 21 22 2 21 22 11 20 11 20 10 20 10 25.8193 -155.7485 164.2831 44.3951 -76.3274 176.3761 0.0373 -4.0868 179.5744 0.0542 179.707 -179.4777 0.1751 0.1467 -179.0202 -0.1208 -179.7641 -57.9404 126.0117 64.337 -111.7109 179.4879 3.44 163.3487 -21.4985 41.0482 -143.799 -74.5554 100.5974 3.9565 -174.4073 -179.909 1.7272 175.1906 -4.2769 -0.9673 179.5652 -179.7625 -0.6439 -1.3313 177.7873 -0.1136 178.9855 -175.8965 3.2026 0.1589 179.7528 -178.9603 0.6337 -97.8383 22.576 143.1361 81.2605 -158.3252 -37.7652 -0.1567 -179.8839 179.306 -0.4212 0.574 -179.6995 -179.0134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:12,10,11,5,14,13,15,6,9,8,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OONN2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s6;s3s5;s7;s6;s9;s10s11;s2s9;s4s8;s3s4;s5;s5;s10;s11;s12;s13;s13;s3;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.400494 0.000000 3.767501 7.098164 0.000000 5.256255 8.251969 2.220802 0.000000 2.842411 5.601667 2.490559 3.713218 0.000000 2.388689 4.446785 3.576310 4.427575 1.493325 0.000000 1.363898 3.225960 4.080498 5.140658 2.511814 1.394909 0.000000 3.497145 6.555903 1.342609 2.222896 1.515209 2.514996 3.355886 0.000000 2.389646 2.378396 5.367443 6.148732 3.790142 2.415901 1.394730 4.582091 0.000000 3.660885 4.938749 4.592267 4.915369 2.491510 1.394841 2.416025 3.335036 2.789752 0.000000 3.661505 3.205118 6.091783 6.508951 4.282906 2.789676 2.415896 5.078778 1.394872 2.416025 0.000000 4.153598 4.431697 5.766237 5.961823 3.776828 2.415930 2.789700 4.566986 2.415978 1.394900 1.394876 0.000000 2.844684 1.421747 6.286757 7.187159 5.023412 3.790401 2.511976 5.727833 1.493375 4.283025 2.491302 3.776715 0.000000 4.501139 7.318364 2.172462 1.372427 2.603808 3.213264 4.130209 1.345194 5.128836 3.583005 5.368368 4.699551 6.326002 0.000000 4.853105 8.098768 1.367146 1.314503 3.615212 4.547338 5.074118 2.161824 6.232593 5.358029 6.846710 6.465987 7.131668 2.128396 0.000000 2.569755 5.477213 2.611019 4.355850 1.097222 2.152722 2.706023 2.169014 4.066047 3.340227 4.801664 4.513102 5.093631 3.458832 3.933191 0.000000 3.835958 6.300582 3.149506 4.114405 1.099604 2.124208 3.357383 2.120793 4.505089 2.603346 4.749889 3.975193 5.833281 2.936743 4.161412 1.727670 0.000000 4.548844 5.991965 4.736489 4.812914 2.706775 2.164165 3.406925 3.404209 3.876574 1.086916 3.394973 2.145355 5.369759 3.447225 5.395881 3.658744 2.409055 0.000000 4.548727 3.296130 7.129724 7.446450 5.369664 3.876511 3.406090 6.131666 2.163092 3.395669 1.086910 2.146415 2.704557 6.342134 7.831315 5.870843 5.811738 4.282583 0.000000 5.239703 5.238633 6.627418 6.580640 4.644465 3.400156 3.875806 5.366896 3.400244 2.154112 2.154166 1.086105 4.644322 5.315470 7.230088 5.445737 4.666358 2.466765 2.468525 0.000000 2.526595 2.059064 5.923045 6.923685 5.073091 4.055699 2.686946 5.587403 2.155394 4.806615 3.361561 4.530886 1.095138 6.235756 6.722753 5.033583 6.011490 5.876643 3.688847 5.469971 0.000000 3.840649 2.053619 7.054585 7.699974 5.849328 4.524790 3.371146 6.444873 2.143614 4.776278 2.633134 4.005271 1.096031 6.867207 7.770019 6.044537 6.631339 5.838798 2.438088 4.698226 1.762187 0.000000 3.610798 7.007269 1.011999 3.189341 2.791180 3.920332 4.220719 2.119483 5.561567 5.103013 6.450120 6.257701 6.337091 3.157305 2.129306 2.487495 3.484407 5.339718 7.489605 7.188818 5.887510 7.197381 0.000000 5.007624 7.456620 3.228665 2.140073 3.037217 3.309115 4.352602 2.193728 5.143655 3.235332 5.096647 4.240381 6.440404 1.080171 3.154670 4.054034 3.156523 2.914971 6.000153 4.670832 6.508005 6.866012 4.189247 0.000000 5.539146 8.827208 2.146427 2.137757 4.583091 5.537199 5.936603 3.193348 7.090593 6.411793 7.792907 7.493104 7.862057 3.183548 1.080727 4.748052 5.142822 6.475032 8.758395 8.276289 7.337805 8.498820 2.543412 4.172155 0.000000 0.969465 4.368246 2.867487 4.549977 2.386696 2.455597 1.934950 2.801699 3.180782 3.832717 4.333295 4.589503 3.768353 3.913272 4.006859 2.017314 3.437127 4.559412 5.293927 5.658289 3.372056 4.716200 2.644080 4.582122 4.658961 0.000000 4.044889 0.972446 7.777945 8.949787 6.457544 5.343382 4.058880 7.335941 3.211731 5.871103 4.028876 5.320628 1.943646 8.095790 8.743695 6.279569 7.205364 6.934908 3.968657 6.093053 2.275805 2.272088 7.635500 8.271284 9.404295 4.997324 0.000000 1.2452061 0.3427720 0.2994843 -9.94895 -9.94165 -9.93400 -9.92693 -9.91282 -9.90562 -9.90468 -9.90292 -9.90038 -9.89554 -0.99776 -0.97110 -0.93721 -0.82395 -0.79221 -0.74247 -0.69887 -0.68274 -0.64038 -0.61323 -0.58149 -0.56768 -0.55300 -0.53510 -0.50519 -0.49164 -0.46112 -0.44952 -0.43659 -0.41909 -0.41455 -0.39654 -0.39022 -0.38093 -0.37286 -0.36937 -0.36077 -0.35353 -0.33408 -0.31396 -0.30584 -0.29286 -0.26871 -0.26281 -0.22667 -0.21304 -0.20946 -0.20617 -0.19915 -0.04217 -0.02445 -0.00980 0.00731 0.02508 0.05401 0.05999 0.09731 0.10319 0.10838 0.11686 0.12551 0.13338 0.13734 0.14470 0.15767 0.15982 0.16177 0.16896 0.17852 0.19120 0.19361 0.20796 0.21593 0.22462 0.24277 0.24972 0.25753 0.27174 0.27864 0.28694 0.30010 0.30483 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79717 -18.74747 -14.06455 -13.98386 -9.96293 -9.94895 -9.94165 -9.93400 -9.92693 -9.91282 -9.90562 -9.90468 -9.90292 -9.90038 -9.89554 -0.99776 -0.97110 -0.93721 -0.82395 -0.79221 -0.74247 -0.69887 -0.68274 -0.64038 -0.61323 -0.58149 -0.56768 -0.55300 -0.53510 -0.50519 -0.49164 -0.46112 -0.44952 -0.43659 -0.41909 -0.41455 -0.39654 -0.39022 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AuxInfo=1/0/N:12,10,11,5,14,13,15,6,9,8,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OONN2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s6;s3s5;s7;s6;s9;s10s11;s2s9;s4s8;s3s4;s5;s5;s10;s11;s12;s13;s13;s3;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.543883 0.000000 3.988640 7.443592 0.000000 4.264781 7.691507 2.259492 0.000000 2.949673 5.731080 2.563116 3.807901 0.000000 2.470709 4.560284 3.866641 4.521698 1.525087 0.000000 1.407944 3.345268 4.403760 4.728568 2.569470 1.425115 0.000000 3.041174 6.378571 1.408250 2.316753 1.514063 2.560341 3.160082 0.000000 2.412180 2.419610 5.805035 5.905376 3.878643 2.481541 1.419508 4.525674 0.000000 3.740192 4.986497 4.993311 5.565171 2.552622 1.414117 2.437121 3.691382 2.836322 0.000000 3.703275 3.188379 6.585827 6.723315 4.360567 2.838164 2.435083 5.227938 1.414183 2.438068 0.000000 4.228483 4.437555 6.257076 6.585625 3.856923 2.462437 2.821231 4.902179 2.460881 1.412245 1.411340 0.000000 2.833831 1.487123 6.706106 6.609440 5.111928 3.863661 2.546720 5.544886 1.509251 4.345377 2.541427 3.843745 0.000000 3.262671 6.572594 2.220826 1.406769 2.674677 3.161355 3.445810 1.402729 4.619726 4.179763 5.353916 5.179871 5.486010 0.000000 4.589408 8.127587 1.392696 1.345690 3.714840 4.800883 5.150744 2.266614 6.474479 5.917836 7.321366 7.092749 7.229884 2.188221 0.000000 3.001049 5.644271 2.748129 4.406739 1.111513 2.158376 2.890140 2.148203 4.192564 3.211401 4.795029 4.416265 5.285273 3.450455 4.051645 0.000000 4.030169 6.581713 2.966384 4.300254 1.107212 2.149474 3.460569 2.151224 4.629407 2.599764 4.824800 4.009752 5.982311 3.253331 4.128074 1.774349 0.000000 4.632529 6.042642 5.085440 5.814579 2.743478 2.168935 3.430836 3.911176 3.933341 1.097035 3.433164 2.177283 5.442335 4.507045 6.056970 3.434872 2.322349 0.000000 4.574354 3.206778 7.659466 7.689899 5.455945 3.934142 3.424541 6.299441 2.164723 3.434988 1.096075 2.179831 2.730952 6.343147 8.351419 5.860347 5.899930 4.343794 0.000000 5.323065 5.225370 7.147095 7.467478 4.729277 3.451229 3.915861 5.809166 3.451702 2.178629 2.180462 1.094644 4.720728 6.073332 7.986317 5.303029 4.684804 2.508522 2.517655 0.000000 2.390859 2.142441 6.281110 6.030029 5.089322 4.067381 2.652175 5.244157 2.151274 4.836887 3.420613 4.594185 1.105926 5.066793 6.660063 5.235561 6.068596 5.913762 3.754800 5.554837 0.000000 3.794688 2.130179 7.536640 7.201461 5.931890 4.588348 3.383205 6.316353 2.156774 4.844662 2.715220 4.094625 1.110320 6.085104 7.962697 6.229869 6.731417 5.922319 2.525725 4.808278 1.810724 0.000000 4.494327 7.821023 1.019903 3.237367 2.851663 4.299839 4.912769 2.166339 6.331736 5.386992 7.088734 6.700700 7.248556 3.210965 2.160184 2.694695 3.110853 5.389283 8.173810 7.564941 6.864658 8.151607 0.000000 3.262023 6.206285 3.285528 2.178752 3.109938 3.078259 3.203866 2.239962 4.125218 3.900972 4.762417 4.674870 4.969806 1.087757 3.220488 4.007279 3.672074 4.343960 5.670824 5.531567 4.620416 5.407179 4.251142 0.000000 5.517722 9.059947 2.187163 2.166671 4.694340 5.853615 6.181748 3.307069 7.511267 6.975042 8.394195 8.170255 8.200318 3.246885 1.087409 4.908084 5.043201 7.069768 9.422553 9.059284 7.567389 8.946918 2.596265 4.239719 0.000000 0.996796 4.540564 3.051275 3.352861 2.535624 2.552842 1.984442 2.223228 3.220859 3.936416 4.392907 4.685736 3.772508 2.462927 3.597685 2.657352 3.626302 4.668144 5.340239 5.764218 3.254754 4.665878 3.626840 2.721531 4.521682 0.000000 4.015605 0.991817 7.973033 8.131682 6.477407 5.394867 4.096817 6.992912 3.265487 5.924704 4.118655 5.403348 2.031755 7.118121 8.571027 6.337152 7.390337 6.989167 4.059516 6.191083 2.314717 2.493729 8.352265 6.768472 9.448790 4.990247 0.000000 1.1682475 0.3412543 0.2951342 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= 170 170 170 171 171 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 6017 LenP2D= 20460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.132698508540 -685.167682108219 -0.034983599679 -685.344133398849 -0.176451290629 -685.360178733395 -0.016045334547 -685.390139383779 -0.029960650383 -685.391752899281 -0.001613515502 -685.391776445616 -0.000023546335 -685.391786990312 -0.000010544696 -685.391825103854 -0.000038113542 -685.391824725314 0.000000378539 -685.391825411625 -0.000000686310 -685.391825453169 -0.000000041544 -685.391825463892 -0.000000010723 -685.391825463949 -0.000000000058 -685.391825463993 -0.000000000044 -685.391825463960 0.000000000033 -685.391825464 16 6.834810649286e+02 -3.507334773525e+03 1.184652374653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85020062e-02 -9.79399199e-01 -4.98647217e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012841346 -0.032561249 0.003538520 -0.015357583 0.002257460 -0.031487174 0.016354088 -0.036572333 -0.001869244 0.021575117 0.013458983 0.024841015 0.015088709 0.005631863 -0.006380121 0.009503788 0.010572531 -0.008705714 -0.000626204 0.019673902 0.002858936 -0.067381244 0.010807837 -0.051527685 -0.015708971 -0.012384501 0.010059208 -0.002416390 0.006813689 0.001458317 -0.001035317 0.006465456 0.000433189 -0.003050176 0.014393851 0.001970235 0.011045672 -0.001302694 0.018350449 0.002066520 0.042333631 0.022099670 0.031868978 -0.036224731 0.010327209 0.000813695 -0.007970745 -0.003510226 -0.000901286 0.004046819 -0.002422273 0.005304937 0.002516593 -0.003514040 -0.005540816 -0.001664965 0.002917352 -0.001312707 0.006124258 0.000727960 0.010386874 -0.005479854 0.003122678 -0.000649483 0.007998239 0.010496898 -0.000090365 -0.003519915 -0.004467066 -0.002819595 0.003782898 0.000457227 0.004193080 -0.002549193 0.002413308 0.014841690 -0.004079145 -0.002577315 -0.013311665 -0.012568686 0.000388686 0.067381244 0.016040422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.421455932057 -685.421483032348 -0.000027100291 -685.421482630573 0.000000401774 -685.421483348398 -0.000000717825 -685.421483385202 -0.000000036804 -685.421483393813 -0.000000008611 -685.421483394147 -0.000000000334 -685.421483394229 -0.000000000082 -685.421483394227 0.000000000002 -685.421483394 9 6.821709351306e+02 -3.481277294646e+03 1.172567606268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783351 -18.747276 -14.069816 -13.996806 -9.964773 -9.964659 -9.958898 -9.937195 -9.935518 -9.925242 -9.921672 -9.909115 -9.908635 -9.904061 -9.901230 -0.963151 -0.946586 -0.909096 -0.812287 -0.780921 -0.737425 -0.693953 -0.676286 -0.633832 -0.608283 -0.574051 -0.560162 -0.541084 -0.524804 -0.505352 -0.476665 -0.447329 -0.437359 -0.427770 -0.415515 -0.408307 -0.392708 -0.383186 -0.377959 -0.376139 -0.365640 -0.354670 -0.347840 -0.327913 -0.311500 -0.300598 -0.283239 -0.264870 -0.261118 -0.225480 -0.221536 -0.214794 -0.205835 -0.197030 -0.043209 -0.033593 -0.029823 0.004073 0.033949 0.051058 0.055306 0.087683 0.095361 0.102941 0.109004 0.120120 0.128045 0.140033 0.142176 0.145675 0.151072 0.157648 0.164038 0.170415 0.174091 0.180761 0.191955 0.205203 0.218299 0.231630 0.243335 0.252787 0.273334 0.276726 0.285749 0.294742 0.296774 0.304460 0.315359 0.318926 0.334099 0.338500 0.348361 0.364449 0.367232 0.374431 0.380165 0.382519 0.389803 0.400934 0.410130 0.425044 0.428703 0.431480 0.446603 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13228 0.85945 0.94453 0.90561 1.07270 1.08158 1.30477 0.26794 0.34451 0.51581 1.13242 0.85943 0.94955 0.92069 1.17737 1.09704 1.14252 0.40761 0.32442 0.44695 1.15921 0.83105 0.83560 0.73070 1.01673 1.08695 1.00375 0.18618 0.37471 0.17951 1.15988 0.83028 0.89591 0.75952 0.91148 0.86988 1.10862 0.07497 0.21186 0.24796 1.17420 0.81416 0.71697 0.70433 0.87259 0.93542 0.89227 0.10762 0.24932 0.16834 1.17432 0.81401 0.74706 0.37354 0.86748 0.90944 0.82864 -0.05271 -0.15328 0.10576 1.17444 0.81375 0.76607 0.41523 0.92063 0.76413 0.84469 0.07345 0.08052 0.19303 1.17439 0.81412 0.75405 0.34845 0.82034 0.83350 0.91166 -0.02474 0.15985 -0.07533 1.17433 0.81393 0.75401 0.39216 0.88593 0.90690 0.81277 -0.13679 -0.10822 0.13993 1.17440 0.81405 0.75311 0.55391 0.90037 0.90324 0.80597 0.14223 0.13075 0.24575 1.17441 0.81403 0.75543 0.55054 0.90931 0.90055 0.79538 0.19649 0.04268 0.20231 1.17438 0.81417 0.75114 0.51964 0.88655 0.92310 0.80777 0.05228 0.14229 0.18345 1.17437 0.81418 0.73636 0.70749 0.84963 0.91276 0.83664 0.14262 0.18496 0.12865 1.17434 0.81414 0.75305 0.55827 0.85727 0.84352 0.91070 0.13355 0.21687 0.16695 1.17439 0.81430 0.77639 0.41829 0.91034 0.86834 0.79851 0.15178 0.20234 0.12171 0.50711 0.25315 0.50980 0.24260 0.51654 0.25212 0.51519 0.24459 0.51590 0.25710 0.51212 0.25850 0.51531 0.29654 0.49045 0.19867 0.51279 0.20349 0.51119 0.22618 0.47249 0.14980 0.49044 0.16694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.429181 -0.457994 -0.404387 -0.070377 -0.635205 0.385731 -0.045937 0.283705 0.365050 -0.423804 -0.341122 -0.254765 -0.487651 -0.428644 -0.236407 0.239742 0.247603 0.231340 0.240215 0.227001 0.229377 0.188147 0.310885 0.283720 0.262629 0.377705 0.342623 0.00000 7.41271503e-01 -6.77674345e-02 -1.07237123e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8841 -0.1722 -2.7257 3.3180 -84.7161 -80.8905 -86.8487 -3.7783 -24.2898 -0.0583 -0.5643 3.2612 -2.6969 -3.7783 -24.2898 -0.0583 31.2802 15.4534 -25.6149 -12.4414 -33.4626 -24.7007 -3.3738 3.1780 -8.4545 25.7751 -3357.3460 -826.4397 -476.6126 134.0499 -271.5733 222.0403 76.6307 -25.8371 134.0801 -567.2237 -688.8604 -225.1530 46.8467 -22.8047 85.6124 0 -685.4214834 7.489E-9 4.763E-5 -0.4195505,2.4246519,-2.0051015,-2.8090541,-18.0588678,-0.0433538 C01 [X(C11H12N2O2)] 0.7412715 -0.0677674 -1.0723712 @ 0.000055308 0.000152869 -0.000039779 -0.000033072 0.000018839 0.000010046 -0.000225571 -0.000126530 0.000008399 0.000015703 -0.000017065 0.000016740 -0.000023533 0.000032720 0.000018510 0.000002346 0.000003147 -0.000003586 0.000073722 -0.000136729 0.000005379 0.000101290 0.000005288 -0.000023219 0.000019593 0.000004400 -0.000009444 0.000001300 -0.000016228 0.000001020 -0.000011838 -0.000016912 0.000018974 -0.000000573 0.000026457 0.000021329 0.000001568 -0.000010368 -0.000026884 -0.000067514 0.000030115 0.000005325 0.000136773 0.000058419 -0.000005906 0.000024511 -0.000006673 -0.000020842 -0.000023385 0.000013252 0.000004840 -0.000002408 0.000010401 0.000010079 0.000001727 -0.000007579 0.000009933 -0.000008664 -0.000001755 -0.000006407 -0.000000844 -0.000010676 0.000018437 -0.000002424 0.000005115 0.000006587 0.000042019 0.000062368 -0.000022636 -0.000008353 -0.000020559 0.000003794 -0.000010069 -0.000015881 0.000004244 -0.000080215 -0.000003022 0.000009957 0.000022605 -0.000033412 -0.000014890 192.1298999999999 AuxInfo=1/0/N:12,10,11,5,14,13,15,6,9,8,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OONN2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s6;s3s5;s7;s6;s9;s10s11;s2s9;s4s8;s3s4;s5;s5;s10;s11;s12;s13;s13;s3;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000065932 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,10,11,5,14,13,15,6,9,8,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OONN2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s6;s3s5;s7;s6;s9;s10s11;s2s9;s4s8;s3s4;s5;s5;s10;s11;s12;s13;s13;s3;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24077.inp" -scrdir="/scratch/" chk=000065932-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 000065932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000058 0.174422 0.033373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.949566e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 941.1172726668 174 408 174 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:12,10,11,5,14,13,15,6,9,8,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OONN2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s6;s3s5;s7;s6;s9;s10s11;s2s9;s4s8;s3s4;s5;s5;s10;s11;s12;s13;s13;s3;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.543883 0.000000 3.988639 7.443592 0.000000 4.264781 7.691506 2.259492 0.000000 2.949673 5.731080 2.563115 3.807901 0.000000 2.470709 4.560284 3.866641 4.521698 1.525087 0.000000 1.407944 3.345268 4.403759 4.728567 2.569470 1.425115 0.000000 3.041174 6.378571 1.408249 2.316754 1.514062 2.560341 3.160082 0.000000 2.412180 2.419610 5.805034 5.905375 3.878643 2.481540 1.419508 4.525674 0.000000 3.740192 4.986497 4.993311 5.565171 2.552622 1.414117 2.437121 3.691381 2.836322 0.000000 3.703275 3.188379 6.585826 6.723315 4.360567 2.838163 2.435083 5.227938 1.414183 2.438068 0.000000 4.228483 4.437555 6.257075 6.585625 3.856923 2.462437 2.821231 4.902179 2.460881 1.412245 1.411340 0.000000 2.833832 1.487123 6.706107 6.609440 5.111929 3.863661 2.546720 5.544887 1.509251 4.345377 2.541427 3.843746 0.000000 3.262671 6.572593 2.220826 1.406769 2.674676 3.161355 3.445810 1.402730 4.619725 4.179763 5.353916 5.179871 5.486011 0.000000 4.589407 8.127586 1.392697 1.345690 3.714840 4.800883 5.150744 2.266614 6.474478 5.917836 7.321366 7.092749 7.229885 2.188221 0.000000 3.001049 5.644272 2.748129 4.406739 1.111513 2.158376 2.890140 2.148203 4.192564 3.211400 4.795029 4.416265 5.285273 3.450455 4.051645 0.000000 4.030169 6.581713 2.966385 4.300255 1.107213 2.149474 3.460569 2.151224 4.629406 2.599764 4.824800 4.009752 5.982312 3.253331 4.128074 1.774349 0.000000 4.632529 6.042642 5.085440 5.814579 2.743478 2.168935 3.430836 3.911176 3.933341 1.097035 3.433163 2.177282 5.442336 4.507044 6.056970 3.434871 2.322348 0.000000 4.574354 3.206778 7.659466 7.689899 5.455945 3.934142 3.424542 6.299441 2.164724 3.434988 1.096076 2.179831 2.730952 6.343147 8.351420 5.860347 5.899930 4.343794 0.000000 5.323065 5.225371 7.147095 7.467477 4.729277 3.451229 3.915862 5.809166 3.451703 2.178630 2.180462 1.094644 4.720729 6.073331 7.986317 5.303029 4.684803 2.508522 2.517655 0.000000 2.390859 2.142442 6.281110 6.030029 5.089322 4.067380 2.652175 5.244157 2.151274 4.836887 3.420613 4.594185 1.105926 5.066793 6.660062 5.235561 6.068596 5.913762 3.754800 5.554837 0.000000 3.794688 2.130179 7.536640 7.201461 5.931890 4.588348 3.383205 6.316353 2.156774 4.844663 2.715220 4.094626 1.110319 6.085104 7.962697 6.229869 6.731417 5.922319 2.525725 4.808278 1.810724 0.000000 4.494327 7.821023 1.019904 3.237368 2.851662 4.299839 4.912769 2.166338 6.331735 5.386992 7.088734 6.700699 7.248557 3.210965 2.160184 2.694695 3.110853 5.389283 8.173811 7.564941 6.864658 8.151608 0.000000 3.262023 6.206286 3.285528 2.178751 3.109938 3.078259 3.203866 2.239962 4.125218 3.900972 4.762417 4.674871 4.969807 1.087757 3.220488 4.007279 3.672075 4.343961 5.670825 5.531568 4.620416 5.407179 4.251143 0.000000 5.517721 9.059946 2.187163 2.166671 4.694339 5.853615 6.181747 3.307069 7.511266 6.975042 8.394195 8.170255 8.200318 3.246884 1.087409 4.908084 5.043201 7.069768 9.422553 9.059283 7.567389 8.946918 2.596265 4.239718 0.000000 0.996795 4.540563 3.051275 3.352861 2.535624 2.552841 1.984441 2.223228 3.220858 3.936415 4.392906 4.685736 3.772508 2.462927 3.597686 2.657352 3.626301 4.668143 5.340239 5.764218 3.254754 4.665878 3.626840 2.721531 4.521681 0.000000 4.015605 0.991816 7.973034 8.131682 6.477407 5.394868 4.096817 6.992912 3.265487 5.924704 4.118654 5.403348 2.031755 7.118121 8.571027 6.337153 7.390338 6.989167 4.059516 6.191083 2.314718 2.493729 8.352266 6.768472 9.448790 4.990247 0.000000 C11H12N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:12,10,11,5,14,13,15,6,9,8,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OONN2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s6;s3s5;s7;s6;s9;s10s11;s2s9;s4s8;s3s4;s5;s5;s10;s11;s12;s13;s13;s3;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1682475 0.3412543 0.2951342 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 6017 LenP2D= 20460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.194098621107 -685.214936658133 -0.020838037026 -685.379102149949 -0.164165491816 -685.383576107120 -0.004473957170 -685.419026341306 -0.035450234187 -685.421363668111 -0.002337326805 -685.421427511330 -0.000063843219 -685.421447342122 -0.000019830792 -685.421448484615 -0.000001142493 -685.421484191335 -0.000035706720 -685.421484410433 -0.000000219098 -685.421484383813 0.000000026620 -685.421484468583 -0.000000084770 -685.421484473186 -0.000000004603 -685.421484473369 -0.000000000184 -685.421484473383 -0.000000000013 -685.421484473396 -0.000000000013 -685.421484473 17 6.821708775808e+02 -3.481277160069e+03 1.172567525348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 2.70D+02 8.26D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 6.56D+01 1.92D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 2.88D-01 6.90D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 1.77D-04 1.50D-03. 59 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 2.84D-08 1.84D-05. 6 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 2.05D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 8.47D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.852 -8.542 133.111 -13.955 -2.568 97.136 285.681 -21.006 260.590 -37.693 -7.844 190.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1347.300S 2017-05-31T03:48:01.000+02:00 -18.78335 -18.74728 -14.06982 -13.99681 -9.96477 -9.96466 -9.95889 -9.93720 -9.93552 -9.92524 -9.92168 -9.90912 -9.90863 -9.90407 -9.90124 -0.96315 -0.94659 -0.90910 -0.81229 -0.78093 -0.73743 -0.69395 -0.67628 -0.63383 -0.60829 -0.57405 -0.56016 -0.54108 -0.52481 -0.50535 -0.47667 -0.44733 -0.43736 -0.42777 -0.41552 -0.40831 -0.39271 -0.38319 -0.37796 -0.37614 -0.36564 -0.35467 -0.34784 -0.32791 -0.31150 -0.30060 -0.28324 -0.26487 -0.26112 -0.22548 -0.22154 -0.21479 -0.20584 -0.19703 -0.04321 -0.03359 -0.02982 0.00407 0.03395 0.05105 0.05530 0.08768 0.09535 0.10294 0.10900 0.12012 0.12804 0.14003 0.14217 0.14568 0.15107 0.15764 0.16403 0.17041 0.17409 0.18076 0.19195 0.20520 0.21828 0.23161 0.24333 0.25276 0.27337 0.27669 0.28577 0.29476 0.29678 0.30447 0.31533 0.31890 0.33410 0.33848 0.34835 0.36444 0.36722 0.37444 0.38019 0.38253 0.38979 0.40089 0.41009 0.42507 0.42869 0.43147 0.44662 0.45641 0.46302 0.47481 0.49974 0.50533 0.52448 0.53360 0.53592 0.54802 0.56374 0.57602 0.60411 0.61349 0.62580 0.63754 0.65869 0.66763 0.70017 0.73227 0.74731 0.76919 0.77938 0.79372 0.79708 0.80100 0.81182 0.84130 0.86746 0.88957 0.92900 0.93552 0.93706 0.94605 0.97222 0.98625 1.03224 1.04341 1.06893 1.07672 1.11264 1.11806 1.13326 1.16574 1.16962 1.17865 1.22702 1.25203 1.27096 1.39680 1.43271 1.45732 1.46998 1.68348 1.75702 22.30590 22.45344 22.46674 22.55249 22.57719 22.61186 22.62584 22.65880 22.67622 22.69605 22.79236 31.45428 31.50694 41.48452 41.54909 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.429228 -0.457952 -0.404390 -0.070355 -0.635237 0.385727 -0.045759 0.283821 0.364941 -0.423802 -0.341220 -0.254724 -0.487770 -0.428751 -0.236401 0.239737 0.247599 0.231377 0.240269 0.226982 0.229409 0.188169 0.310894 0.283742 0.262622 0.377685 0.342614 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.051543 -0.115338 -0.093497 -0.070355 -0.147901 0.385727 -0.045759 0.283821 0.364941 -0.192425 -0.100951 -0.027742 -0.070191 -0.145009 0.026222 0.00000 7.84512141e-01 4.44329061e-01 -9.43989320e-01 1.74851602e+02 -8.54196374e+00 1.33111301e+02 -1.39549145e+01 -2.56808166e+00 9.71359046e+01 -31.3890 -7.6059 -0.0007 -0.0005 -0.0003 2.5456 7.7841 38.9210 53.1594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.1928 38.9015 53.0850 61.6285 117.9770 172.1301 183.4529 218.8078 250.5331 262.8087 287.6604 311.1801 357.7916 470.3634 477.4007 507.8399 539.6860 570.8526 579.4856 616.8814 648.3708 664.4056 694.1979 711.9286 753.8081 784.5985 794.7749 822.1872 844.5933 892.3148 907.2170 916.2032 939.3115 944.2233 970.2952 988.8797 1003.8019 1080.8926 1087.9806 1105.2550 1161.3572 1172.6476 1181.2205 1187.7649 1202.8895 1207.2271 1230.1641 1251.7273 1261.5949 1294.0625 1309.6468 1357.0766 1362.5907 1391.7908 1404.6988 1430.6641 1450.8598 1463.7854 1471.2860 1475.9801 1550.9448 1605.7028 1619.7793 2949.2151 2958.4776 3010.2591 3039.0600 3119.5391 3134.7001 3162.4561 3230.0870 3240.0284 3428.8342 3548.9341 3577.7068 3.3725 3.8851 5.0304 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6.7447 6.8064 7.3823 7.9139 8.1595 1.5360 3.4459 5.6380 4.0831 2.0003 82.9563 64.6469 7.0695 7.0376 1.9660 1.2373 3.5194 0.6140 1.0975 59.4123 24.5332 0.7264 6.5116 15.0483 3.6446 74.5555 45.2502 4.4818 5.5297 30.6816 22.7219 59.6947 14.8915 26.8838 15.4418 12.8443 11.3635 23.0249 41.8458 0.7067 14.2729 10.5532 47.9205 12.9198 14.3772 21.1499 56.1577 5.0613 49.4097 19.7938 2.5455 4.3786 14.7297 8.7835 8.9954 36.7512 14.1724 4.9382 10.0772 11.9579 25.5782 25.8663 32.1420 2.6671 20.4971 15.3410 13.2521 10.7363 27.5906 76.4632 11.1437 18.2058 7.4196 14.2014 25.0211 4.5582 1.3859 281.0208 4.7296 38.8605 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.01 0.04 0.28 -0.16 -0.13 -0.03 -0.03 -0.02 -0.03 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.04 0.03 0.02 -0.03 -0.02 -0.02 -0.03 0.06 0.05 0.01 0.03 0.01 0.00 0.07 0.06 0.02 0.06 0.04 -0.04 0.07 0.06 -0.02 -0.02 -0.02 -0.03 -0.03 -0.02 -0.05 -0.03 -0.01 -0.01 -0.02 -0.03 0.02 0.02 -0.01 0.01 0.10 0.09 0.04 0.07 0.04 -0.05 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