Gaussian 09 GINC-KIMIK2079 CBGUSER 000250878 EM64L-G09RevD.01 10-Feb-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 199.0822609999999 0 1 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s2s6;s5;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19934.inp" -scrdir="/scratch/" chk=000250878.chk nprocshared=4 mem=3GB #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 000250878 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 31 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 4 5 8 7 21 9 22 7 8 15 16 17 18 19 20 10 11 12 23 13 24 14 25 14 26 27 1.6635 1.4732 1.7553 1.7573 1.4443 1.4856 1.0378 1.4267 1.0374 1.5389 1.53 1.1096 1.1074 1.1177 1.1136 1.1095 1.108 1.412 1.4101 1.3948 1.0859 1.3947 1.092 1.398 1.0898 1.399 1.0904 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 7 1 1 9 7 7 7 8 8 15 4 4 4 6 6 17 2 2 2 6 6 19 5 5 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 5 4 5 5 8 7 21 21 9 22 22 8 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 110.812 107.3374 103.6384 114.3419 118.6869 100.8159 115.8754 113.9024 114.9806 112.0703 119.7392 117.1062 114.13 111.5231 110.3843 109.9429 109.7906 109.6683 105.3487 113.8504 108.3371 108.9855 110.033 109.7599 105.5309 111.5371 101.6901 109.4263 111.7754 112.8027 109.0247 118.509 121.4154 119.9603 119.6301 120.5309 119.8384 119.3164 121.5104 119.1732 120.5994 119.5286 119.8714 120.9388 119.3041 119.7572 119.553 120.2547 120.1918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 21 21 21 1 1 22 22 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 5 5 11 11 5 5 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 7 21 7 21 7 21 9 22 9 22 9 22 6 19 20 6 17 18 6 17 18 10 11 10 11 4 17 18 4 17 18 4 17 18 2 19 20 2 19 20 2 19 20 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 167.8259 42.333 -63.8101 -36.6617 94.6296 -160.0124 -28.7211 71.4654 -157.2433 -70.0683 144.7127 53.2668 -91.9522 178.9208 33.7018 -57.1391 -176.4087 68.3807 46.9113 -75.848 169.8003 -85.7876 151.4532 37.1014 -146.8919 37.0146 -0.6993 -176.7929 -59.6388 62.1867 177.8967 62.693 -175.4814 -59.7714 178.4921 -59.6824 56.0277 63.8 176.8926 -59.8276 -58.8726 54.22 177.4998 -174.1724 -61.0797 62.2 -176.1668 4.1284 -0.0148 -179.7196 176.4375 -3.5374 0.3999 -179.575 -0.253 -179.9756 179.4539 -0.2687 -0.5265 179.508 179.449 -0.5165 0.1322 -179.5982 179.8539 0.1234 0.2632 179.9938 -179.7715 -0.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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= 32717 LenC2= 6060 LenP2D= 20090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.39D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00629 0.00876 0.01027 0.01368 0.01399 0.01834 0.01970 0.02032 0.02068 0.02101 0.02109 0.02132 0.02133 0.02138 0.02155 0.03246 0.03737 0.04843 0.05152 0.05595 0.06139 0.07458 0.08053 0.08213 0.08570 0.09435 0.11441 0.11865 0.12506 0.12915 0.13815 0.14500 0.15245 0.15994 0.16000 0.16004 0.16011 0.16080 0.16461 0.19020 0.20093 0.21942 0.22008 0.22066 0.23702 0.25910 0.27897 0.28285 0.29073 0.30042 0.31850 0.32231 0.32623 0.32719 0.32830 0.32881 0.32960 0.33846 0.34646 0.34782 0.34868 0.35265 0.35432 0.38737 0.41031 0.41400 0.41622 0.41797 0.42778 0.44911 0.45611 0.46058 0.48270 0.66517 RFO step: Lambda=-3.81749198D-07. 1 2 0.00107113 0.00000090 0.00000361 0.00000359 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.31443 2.99503 3.27937 3.30497 2.82171 2.81565 1.93169 2.68555 1.93359 2.93027 2.91518 2.08997 2.09377 2.09398 2.08613 2.08204 2.09586 2.68615 2.68520 2.66569 2.07406 2.66566 2.06868 2.67203 2.07116 2.67277 2.07085 2.06907 1.94286 1.83579 1.80067 2.01992 2.10069 1.73109 2.00979 2.08196 2.01087 2.05279 2.22948 1.98917 2.03801 1.95825 1.91825 1.90412 1.90489 1.89392 1.88275 1.97035 1.90508 1.87972 1.90643 1.93016 1.86920 1.94916 1.81145 1.90507 1.94919 1.93799 1.90650 2.07175 2.12694 2.08446 2.09793 2.09120 2.09406 2.08918 2.09904 2.09496 2.10370 2.08311 2.09638 2.11256 2.07704 2.09358 2.07853 2.10186 2.10278 2.88210 0.68171 -1.12461 -0.59570 1.99407 -2.74760 -0.15784 1.26206 -2.43135 -1.01011 2.38732 1.16693 -1.71883 -2.89642 0.50101 -0.98024 -3.08262 1.16936 0.78503 -1.33865 2.92089 -1.79173 2.36778 0.34413 -3.03911 0.11097 -0.15948 2.99060 -1.00990 1.11302 -3.11725 1.11298 -3.04729 -0.99437 -3.10917 -0.98626 1.06666 1.12728 -3.13614 -1.00350 -1.00323 1.01654 -3.13401 -3.05072 -1.03096 1.10169 -3.12832 0.01447 0.00500 -3.13540 3.12807 -0.01122 -0.00498 3.13893 -0.00114 -3.14036 3.13926 0.00004 0.00112 3.13849 3.14041 -0.00541 -0.00273 -3.13895 3.13647 0.00025 0.00274 3.13896 -3.13459 0.00163 -0.00004 0.00045 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00010 0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00011 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00049 0.00008 0.00015 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00005 0.00015 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00005 0.00006 0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00026 0.00005 0.00030 0.00027 -0.00003 -0.00031 0.00010 -0.00024 -0.00006 0.00012 -0.00025 -0.00028 0.00017 -0.00016 0.00007 -0.00010 0.00017 -0.00014 0.00015 0.00003 -0.00018 -0.00011 -0.00010 0.00015 0.00022 0.00003 -0.00017 -0.00012 0.00009 0.00002 0.00015 0.00011 -0.00012 0.00000 -0.00004 -0.00002 0.00006 0.00005 -0.00017 0.00012 0.00003 0.00000 -0.00003 -0.00006 0.00004 0.00002 0.00003 -0.00003 0.00000 0.00011 -0.00010 0.00013 -0.00023 -0.00055 -0.00011 -0.00043 0.00000 -0.00033 -0.00121 0.00081 -0.00132 0.00070 -0.00124 0.00078 0.00025 0.00024 0.00021 0.00055 0.00078 0.00067 0.00093 0.00117 0.00106 0.00186 0.00242 -0.00026 0.00030 -0.00042 -0.00070 -0.00041 -0.00026 -0.00054 -0.00024 -0.00008 -0.00037 -0.00007 -0.00009 -0.00023 0.00003 -0.00020 -0.00034 -0.00008 -0.00040 -0.00054 -0.00028 0.00041 0.00033 -0.00014 -0.00021 -0.00041 -0.00007 0.00015 0.00049 -0.00008 0.00003 -0.00001 0.00010 0.00004 0.00011 -0.00029 -0.00022 0.00027 0.00005 0.00017 -0.00006 -0.00026 -0.00003 -0.00033 -0.00010 -0.00017 0.00033 -0.00006 0.00000 0.00007 0.00005 -0.00001 -0.00003 0.00011 0.00001 -0.00013 0.00001 0.00000 0.00004 0.00005 0.00005 0.00001 -0.00001 -0.00013 0.00001 -0.00002 -0.00003 0.00006 -0.00002 0.00000 0.00005 -0.00001 -0.00002 -0.00013 0.00003 -0.00024 0.00006 0.00003 0.00025 0.00004 0.00013 0.00040 -0.00013 -0.00025 0.00028 0.00013 0.00004 -0.00005 0.00009 -0.00009 0.00012 -0.00011 -0.00009 0.00022 0.00017 0.00002 -0.00011 -0.00022 0.00000 0.00015 0.00017 -0.00008 -0.00013 -0.00009 0.00019 -0.00028 0.00008 -0.00002 0.00005 -0.00003 -0.00005 0.00002 0.00004 -0.00002 0.00000 0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00003 -0.00001 -0.00021 -0.00023 -0.00043 0.00026 0.00095 0.00036 0.00106 0.00009 0.00078 0.00023 -0.00057 -0.00014 -0.00094 0.00018 -0.00062 0.00007 0.00007 0.00002 -0.00024 -0.00036 -0.00031 -0.00111 -0.00123 -0.00118 -0.00061 -0.00008 0.00023 0.00075 0.00005 0.00029 -0.00003 -0.00007 0.00016 -0.00015 -0.00018 0.00005 -0.00026 0.00007 0.00021 -0.00006 0.00017 0.00031 0.00005 0.00028 0.00043 0.00016 0.00010 0.00033 -0.00042 -0.00019 -0.00030 -0.00073 0.00024 -0.00020 0.00028 0.00016 0.00006 -0.00007 0.00008 -0.00024 0.00052 0.00019 0.00004 -0.00011 0.00016 0.00001 -0.00022 -0.00007 0.00011 0.00026 -0.00020 0.00082 0.00002 0.00015 0.00006 0.00002 0.00000 -0.00003 0.00008 0.00006 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00006 -0.00007 0.00004 -0.00003 -0.00004 0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00039 0.00008 0.00005 0.00034 0.00001 -0.00006 0.00014 -0.00011 0.00033 -0.00002 -0.00052 -0.00003 0.00028 -0.00011 0.00002 -0.00001 0.00008 -0.00002 0.00005 -0.00005 0.00004 0.00006 -0.00008 0.00004 0.00001 0.00003 -0.00002 0.00005 0.00001 -0.00011 0.00006 0.00030 -0.00039 0.00008 -0.00006 0.00003 0.00003 -0.00001 -0.00015 0.00016 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00009 -0.00033 -0.00030 0.00003 0.00040 0.00026 0.00063 0.00009 0.00046 -0.00098 0.00024 -0.00146 -0.00024 -0.00106 0.00016 0.00032 0.00031 0.00023 0.00031 0.00042 0.00037 -0.00018 -0.00006 -0.00012 0.00126 0.00234 -0.00004 0.00105 -0.00037 -0.00042 -0.00044 -0.00033 -0.00037 -0.00039 -0.00027 -0.00031 -0.00033 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00012 -0.00012 -0.00012 0.00051 0.00066 -0.00055 -0.00040 -0.00070 -0.00081 0.00039 0.00028 0.00020 0.00019 0.00005 0.00003 0.00013 -0.00013 0.00023 -0.00003 0.00031 -0.00007 0.00033 -0.00005 -0.00048 -0.00010 -0.00022 0.00016 3.31422 2.99584 3.27939 3.30512 2.82177 2.81568 1.93169 2.68552 1.93368 2.93033 2.91520 2.08995 2.09375 2.09399 2.08614 2.08206 2.09585 2.68609 2.68513 2.66573 2.07404 2.66562 2.06871 2.67201 2.07115 2.67281 2.07084 2.06907 1.94247 1.83587 1.80073 2.02026 2.10070 1.73102 2.00993 2.08186 2.01121 2.05277 2.22896 1.98914 2.03829 1.95814 1.91827 1.90411 1.90497 1.89390 1.88280 1.97029 1.90512 1.87977 1.90635 1.93020 1.86921 1.94919 1.81143 1.90512 1.94920 1.93787 1.90656 2.07205 2.12655 2.08454 2.09787 2.09123 2.09409 2.08917 2.09889 2.09512 2.10370 2.08311 2.09638 2.11253 2.07708 2.09356 2.07855 2.10186 2.10277 2.88201 0.68138 -1.12491 -0.59566 1.99448 -2.74735 -0.15721 1.26215 -2.43090 -1.01109 2.38755 1.16547 -1.71907 -2.89748 0.50117 -0.97992 -3.08231 1.16959 0.78534 -1.33822 2.92126 -1.79191 2.36771 0.34401 -3.03785 0.11331 -0.15952 2.99165 -1.01027 1.11260 -3.11768 1.11265 -3.04766 -0.99476 -3.10944 -0.98657 1.06633 1.12726 -3.13616 -1.00352 -1.00326 1.01651 -3.13404 -3.05084 -1.03107 1.10157 -3.12781 0.01513 0.00445 -3.13580 3.12736 -0.01202 -0.00459 3.13921 -0.00093 -3.14017 3.13931 0.00007 0.00125 3.13836 3.14064 -0.00543 -0.00242 -3.13902 3.13680 0.00020 0.00226 3.13886 -3.13480 0.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000448 0.000041 0.003799 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.936801e-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 1 1 2 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 4 5 8 7 21 9 22 7 8 15 16 17 18 19 20 10 11 12 23 13 24 14 25 14 26 27 1.7539 1.5849 1.7354 1.7489 1.4932 1.49 1.0222 1.4211 1.0232 1.5506 1.5426 1.106 1.108 1.1081 1.1039 1.1018 1.1091 1.4214 1.4209 1.4106 1.0975 1.4106 1.0947 1.414 1.096 1.4144 1.0958 1.0949 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 7 1 1 9 7 7 7 8 8 15 4 4 4 6 6 17 2 2 2 6 6 19 5 5 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 5 4 5 5 8 7 21 21 9 22 22 8 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 111.3179 105.1827 103.171 115.7328 120.3608 99.184 115.1524 119.2878 115.2146 117.6163 127.7399 113.971 116.7695 112.1997 109.9078 109.0979 109.1421 108.5135 107.8738 112.8926 109.1533 107.6998 109.2302 110.5899 107.0973 111.6787 103.7884 109.1526 111.6804 111.0385 109.2346 118.7025 121.8649 119.4308 120.2024 119.8168 119.9808 119.7012 120.2662 120.0325 120.5329 119.3533 120.1136 121.0408 119.0055 119.9533 119.091 120.4277 120.4805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 21 21 21 1 1 22 22 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 5 5 11 11 5 5 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 8 8 7 21 7 21 7 21 9 22 9 22 9 22 6 19 20 6 17 18 6 17 18 10 11 10 11 4 17 18 4 17 18 4 17 18 2 19 20 2 19 20 2 19 20 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 165.1324 39.059 -64.4354 -34.1309 114.2519 -157.4261 -9.0433 72.3108 -139.3064 -57.875 136.7831 66.8602 -98.4817 -165.9524 28.7057 -56.1635 -176.6209 66.9992 44.9787 -76.6988 167.3547 -102.6588 135.6637 19.7172 -174.128 6.3583 -9.1376 171.3487 -57.8629 63.7712 -178.6051 63.7692 -174.5968 -56.9731 -178.1426 -56.5085 61.1152 64.5884 -179.6877 -57.4963 -57.4807 58.2432 -179.5655 -174.7933 -59.0694 63.1219 -179.2393 0.8291 0.2865 -179.6451 179.2251 -0.6426 -0.2851 179.8472 -0.0652 -179.9292 179.8663 0.0023 0.0643 179.8222 179.9323 -0.3098 -0.1563 -179.8487 179.7067 0.0142 0.157 179.8493 -179.5986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.0822609999999 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s2s6;s5;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.663528 0.000000 1.473243 2.584435 0.000000 1.755303 2.754764 2.717227 0.000000 1.757338 2.689645 2.782844 2.706847 0.000000 3.068798 2.459503 4.311702 2.534597 3.803842 0.000000 2.720515 3.007573 3.982581 1.485588 3.248644 1.538940 0.000000 2.636369 1.444305 3.875687 3.035128 3.159228 1.529951 2.537068 0.000000 2.758821 3.308601 3.369413 4.072713 1.426696 4.898969 4.593328 3.898626 0.000000 3.984259 4.707815 4.455760 5.085364 2.439680 6.104027 5.606070 5.197479 1.411954 0.000000 3.169480 3.095498 3.591708 4.754216 2.474043 5.108282 5.206926 3.807869 1.410055 2.443443 0.000000 5.135620 5.638978 5.450364 6.396037 3.717124 7.234388 6.892965 6.156082 2.426172 1.394776 2.805726 0.000000 4.535977 4.397020 4.771904 6.136628 3.736774 6.426274 6.575634 5.051944 2.420634 2.798121 1.394749 2.416861 0.000000 5.367760 5.521172 5.590014 6.849317 4.229420 7.381217 7.316740 6.104197 2.804603 2.425928 2.430841 1.398049 1.399023 0.000000 3.402286 2.716255 4.364168 2.830637 4.530121 1.109552 2.188369 2.172876 5.612892 6.888911 5.700624 8.005538 7.020393 8.071169 0.000000 4.109536 3.405656 5.402969 3.477725 4.591636 1.107374 2.181090 2.169677 5.632078 6.759304 5.833987 7.853769 7.083542 8.003824 1.762905 0.000000 3.059856 3.431785 4.441577 2.121518 2.935565 2.189951 1.117651 2.810596 4.228774 5.058380 5.008935 6.346340 6.307843 6.890597 3.112854 2.523965 0.000000 3.682325 4.020095 4.790969 2.126870 4.259279 2.183416 1.113628 3.498521 5.641655 6.576298 6.311355 7.898168 7.681170 8.389670 2.526136 2.494244 1.776468 0.000000 3.521797 1.991557 4.563838 4.038012 4.115848 2.197969 3.512474 1.109470 4.628600 5.949820 4.225678 6.750078 5.312104 6.487694 2.502624 2.542736 3.840193 4.357803 0.000000 2.936855 2.092383 4.290751 3.412794 2.787711 2.209585 2.827237 1.107966 3.377286 4.538003 3.407689 5.458289 4.574021 5.482065 3.117077 2.564303 2.644786 3.836478 1.805527 0.000000 2.386774 3.298483 2.883839 1.037790 3.636814 2.991021 2.107740 3.693247 4.945199 5.964580 5.541548 7.257897 6.915457 7.675755 2.909648 3.928875 2.967019 2.329426 4.566777 4.266478 0.000000 2.413652 3.574860 3.351352 2.779710 1.037387 4.216384 3.308486 3.875946 2.078878 2.541805 3.362368 3.931193 4.497372 4.732668 4.991768 4.922264 2.804190 4.159382 4.911612 3.444467 3.704757 0.000000 4.280005 5.248883 4.792295 5.057242 2.664804 6.326862 5.582722 5.648849 2.175025 1.085944 3.430719 2.152188 3.884023 3.407004 7.147704 6.950204 4.939091 6.439903 6.520297 4.977727 5.926128 2.318489 0.000000 2.845557 2.298261 3.281690 4.468346 2.740264 4.505921 4.863407 3.121205 2.188673 3.443108 1.092009 3.897498 2.150038 3.411783 4.963591 5.262667 4.862908 5.965800 3.373305 2.977858 5.165383 3.757121 4.349038 0.000000 6.080355 6.684170 6.362866 7.230447 4.589093 8.172333 7.726446 7.158100 3.413158 2.152047 3.895505 1.089779 3.405242 2.158656 8.978708 8.756668 7.101825 8.683518 7.783078 6.411507 8.091389 4.617570 2.472211 4.987248 0.000000 5.163255 4.742797 5.305263 6.820358 4.619348 6.866990 7.219373 5.405474 3.407637 3.888489 2.150104 3.404873 1.090378 2.158806 7.367677 7.498172 7.042919 8.332000 5.450029 5.032789 7.540274 5.462897 4.974375 2.460747 4.305646 0.000000 6.421652 6.501036 6.569084 7.929581 5.315550 8.397423 8.386212 7.073322 3.890840 3.409603 3.412804 2.159809 2.160020 1.086247 9.076976 8.990230 7.948884 9.463281 7.370049 6.442843 8.745089 5.799324 4.302247 4.302073 2.488129 2.486486 0.000000 1.3428778 0.3696320 0.3576044 -9.96496 -9.95281 -9.94921 -9.91991 -9.90059 -9.90022 -9.89801 -9.89341 -9.89209 -6.47227 -4.68884 -4.68786 -4.68679 -0.99333 -0.92319 -0.85246 -0.83789 -0.76653 -0.72338 -0.67737 -0.66469 -0.63059 -0.59292 -0.55794 -0.55368 -0.52336 -0.48812 -0.47123 -0.46357 -0.44405 -0.43333 -0.42514 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171 172 173 174 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74218 1.22741 0.95297 1.02801 1.00557 0.23320 1.83107 1.83356 1.83033 0.16518 0.16471 0.16548 0.58406 0.59906 0.56564 0.32115 0.17894 0.27053 1.13233 0.85941 0.93065 0.95205 1.26794 1.13322 1.04824 0.48123 0.37681 0.28725 1.13252 0.85914 0.95874 0.98469 1.18779 1.05868 1.15661 0.45748 0.33979 0.43224 1.15935 0.83102 0.81838 0.83251 0.96907 0.99962 1.08725 0.26392 0.26622 0.40977 1.15921 0.83106 0.80136 0.88923 0.96648 1.02859 1.09755 0.25362 0.36831 0.42766 1.17425 0.81426 0.72515 0.60641 0.88006 0.92427 0.87479 0.10101 0.19567 0.07661 1.17433 0.81428 0.72865 0.63288 0.92590 0.85285 0.84496 0.22682 0.11832 0.10041 1.17439 0.81417 0.74642 0.61208 0.88901 0.81546 0.89105 0.08257 0.12852 0.14945 1.17441 0.81408 0.76913 0.29179 0.82349 0.86377 0.87956 -0.13527 0.06630 -0.05784 1.17432 0.81412 0.74903 0.52321 0.91380 0.85072 0.87949 0.10071 0.22664 0.20228 1.17430 0.81410 0.75113 0.52465 0.94686 0.84643 0.85580 0.09923 0.19135 0.11867 1.17440 0.81414 0.75800 0.49984 0.92795 0.82672 0.86423 0.06258 0.16927 0.09893 1.17440 0.81410 0.75642 0.51921 0.91932 0.82604 0.87220 -0.03369 0.19852 0.18426 1.17436 0.81418 0.75308 0.51007 0.93657 0.83018 0.86390 0.14049 0.14380 0.09570 0.50859 0.26423 0.50870 0.27872 0.50913 0.26149 0.51134 0.25243 0.51314 0.25216 0.51085 0.26096 0.48454 0.18676 0.48195 0.18518 0.52021 0.25524 0.51172 0.20330 0.51917 0.25373 0.51884 0.25293 0.51997 0.24823 -2.9824 -4.7239 1.4391 5.7690 -70.2133 -97.9021 -88.9413 4.1319 -1.1438 7.7500 15.4723 -12.2165 -3.2558 4.1319 -1.1438 7.7500 -1.4965 -10.1390 44.7473 13.9919 -6.3109 9.0311 10.5472 -4.5936 17.0739 15.7814 -2890.2469 -557.1476 -660.0814 -5.6456 6.9075 34.9309 22.4737 -69.1588 11.4541 -636.7970 -624.5971 -200.7923 15.4473 -31.1902 2.6010 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 0 199.0822609999999 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s2s6;s5;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753919 0.000000 1.584899 2.758491 0.000000 1.735368 2.771644 2.812775 0.000000 1.748915 2.744600 2.893551 2.653115 0.000000 3.150980 2.512199 4.476087 2.534169 3.863091 0.000000 2.785918 3.075686 4.134138 1.489980 3.291248 1.550630 0.000000 2.744460 1.493183 4.080928 3.033031 3.241608 1.542644 2.567455 0.000000 2.849716 3.353964 3.690599 4.039605 1.421132 4.850603 4.546080 3.861519 0.000000 4.119938 4.689054 4.962784 5.032239 2.445496 5.844784 5.390792 4.951291 1.421449 0.000000 3.249696 3.240402 3.766389 4.773634 2.484112 5.263354 5.315016 3.989321 1.420947 2.454498 0.000000 5.302262 5.641213 6.004877 6.369947 3.741043 6.980352 6.692665 5.911504 2.455148 1.410621 2.829352 0.000000 4.659590 4.514570 5.064882 6.166476 3.762057 6.502149 6.629784 5.135276 2.448503 2.818367 1.410607 2.438128 0.000000 5.533346 5.580555 6.059226 6.862367 4.264709 7.275752 7.238893 5.999576 2.844059 2.452718 2.459230 1.413979 1.414369 0.000000 3.448845 2.737619 4.474557 2.826282 4.554968 1.105964 2.189866 2.172974 5.582558 6.699864 5.843897 7.830777 7.115031 8.022441 0.000000 4.187322 3.451948 5.568302 3.473736 4.647343 1.107976 2.180896 2.166289 5.531697 6.370026 5.981763 7.448221 7.119015 7.789674 1.789681 0.000000 3.156083 3.513693 4.637843 2.128682 3.034210 2.182695 1.108086 2.838326 4.170805 4.766010 5.129890 6.061208 6.346916 6.757874 3.097803 2.484286 0.000000 3.695444 4.059187 4.862060 2.106861 4.277330 2.197069 1.103932 3.523949 5.582302 6.356143 6.397994 7.688776 7.721101 8.301260 2.517771 2.532813 1.779264 0.000000 3.648739 2.056133 4.797173 4.048496 4.202440 2.202143 3.532449 1.101769 4.605646 5.692847 4.451291 6.483121 5.430360 6.378492 2.522045 2.518550 3.839972 4.374891 0.000000 3.015198 2.132210 4.486856 3.359859 2.862252 2.199600 2.814193 1.109082 3.270464 4.148372 3.577968 5.068072 4.612608 5.274634 3.103564 2.539309 2.635124 3.834432 1.802518 0.000000 2.359621 3.453169 2.908507 1.022207 3.501381 3.165071 2.162632 3.848980 4.887380 5.890095 5.563573 7.232741 6.968902 7.709422 3.143428 4.091539 2.947712 2.328188 4.776219 4.316634 0.000000 2.357910 3.562779 3.452082 2.638301 1.023214 4.143909 3.217924 3.844299 2.092000 2.591798 3.376233 3.996251 4.537492 4.797934 4.895802 4.838250 2.770828 4.053881 4.884305 3.397736 3.428045 0.000000 4.409727 5.190327 5.342308 4.970079 2.666030 5.945023 5.253143 5.303635 2.185540 1.097547 3.449583 2.177564 3.915907 3.445494 6.855728 6.402534 4.494982 6.103888 6.155247 4.467333 5.797936 2.371516 0.000000 2.848444 2.565007 3.171983 4.503235 2.735488 4.892188 5.121461 3.590176 2.187569 3.450030 1.094698 3.924024 2.175748 3.447899 5.292043 5.703601 5.163547 6.188555 3.942703 3.485974 5.203262 3.739583 4.359223 0.000000 6.258130 6.660326 6.984125 7.189651 4.613387 7.817995 7.445021 6.826115 3.443867 2.169520 3.925329 1.096009 3.435194 2.180740 8.723212 8.207310 6.708746 8.388759 7.411587 5.912542 8.049574 4.688444 2.496337 5.020012 0.000000 5.270083 4.897884 5.499823 6.868405 4.645349 7.047495 7.346538 5.598337 3.436451 3.914182 2.165595 3.433904 1.095848 2.179236 7.554381 7.671667 7.166573 8.444043 5.710263 5.208161 7.625637 5.498238 5.011720 2.489890 4.345577 0.000000 6.601951 6.565751 7.064213 7.953084 5.359586 8.281086 8.302896 6.958972 3.938963 3.445546 3.450578 2.183188 2.184103 1.094907 9.025125 8.751155 7.802396 9.368270 7.245473 6.223709 8.799424 5.874853 4.350237 4.350415 2.518385 2.516914 0.000000 1.1898959 0.3651278 0.3543561 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 32717 LenC2= 6056 LenP2D= 19985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.99D-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 -950.605644326275 -950.446294439897 0.159349886377 -950.849453217854 -0.403158777957 -951.010887183083 -0.161433965229 -951.051651041307 -0.040763858224 -951.054179274243 -0.002528232936 -951.054726565324 -0.000547291080 -951.054837548302 -0.000110982979 -951.054843890467 -0.000006342165 -951.054963454863 -0.000119564396 -951.054961633344 0.000001821518 -951.054964127922 -0.000002494578 -951.054964096614 0.000000031308 -951.054964144045 -0.000000047430 -951.054964145734 -0.000000001689 -951.054964146047 -0.000000000313 -951.054964146041 0.000000000006 -951.054964146032 0.000000000009 -951.054964146 18 9.478067131084e+02 -4.331254130589e+03 1.383737556719e+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= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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. -1.17336393e+00 -1.85853694e+00 5.66179711e-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 15 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018573720 -0.096192246 -0.001451136 0.001430285 0.015058169 0.019830796 0.027344485 0.110341423 -0.054292285 -0.007921275 0.001817444 0.004906393 -0.001100570 -0.002530392 -0.008638091 -0.007167980 -0.002025688 0.004514433 -0.007842307 -0.020242969 -0.005167643 -0.006879810 -0.004383931 0.030304613 -0.006770435 -0.010281070 -0.000415536 -0.003969906 0.000933953 -0.000136976 -0.006186253 0.004445484 0.002779148 0.008587874 -0.005240624 -0.004444316 0.003735567 0.005913025 0.006615526 0.009434214 0.001841460 0.003887721 0.002798091 0.000887683 -0.001412116 0.002666008 -0.001973749 -0.000120001 -0.002934236 0.005614272 0.001810665 0.004990622 0.002751832 -0.000019786 -0.001802608 -0.007592772 -0.001184317 -0.001977790 -0.002479996 -0.001127432 0.011777191 -0.001315738 0.000265376 -0.003913068 0.008447871 0.007653815 -0.002557549 -0.004162657 -0.005924073 -0.002438707 -0.000330932 -0.001015844 0.003125191 -0.002029073 -0.002132798 0.000385085 0.002227240 0.002969775 0.005761601 0.000501979 0.001944090 0.110341423 0.018912290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -951.079300274124 -951.079540165071 -0.000239890947 -951.079512226066 0.000027939005 -951.079543413005 -0.000031186939 -951.079642975968 -0.000099562963 -951.079642681591 0.000000294377 -951.079643342311 -0.000000660720 -951.079643359775 -0.000000017464 -951.079643425899 -0.000000066125 -951.079643427672 -0.000000001773 -951.079643427775 -0.000000000103 -951.079643427810 -0.000000000035 -951.079643427782 0.000000000028 -951.079643428 13 9.469722673127e+02 -4.294830045028e+03 1.366113500993e+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= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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. (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 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 -76.500752 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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 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74220 1.22739 0.95347 1.02774 1.01096 0.26833 1.82961 1.83208 1.82869 0.16601 0.16426 0.16579 0.55508 0.59585 0.54344 0.31576 0.13137 0.30331 1.13249 0.85929 0.94271 0.95630 1.28548 1.08089 1.01735 0.50658 0.35858 0.32614 1.13273 0.85901 0.96992 0.99875 1.20364 0.96233 1.14671 0.48953 0.34915 0.45913 1.15921 0.83124 0.80511 0.80979 1.00935 0.99450 1.08742 0.33574 0.27179 0.42030 1.15915 0.83113 0.79629 0.88104 0.97620 1.05165 1.08129 0.26938 0.41503 0.40353 1.17428 0.81428 0.72614 0.60963 0.88149 0.92465 0.86255 0.11253 0.19440 0.06246 1.17436 0.81429 0.73268 0.62012 0.93313 0.82600 0.85557 0.20967 0.10626 0.09630 1.17445 0.81417 0.74649 0.62427 0.89986 0.75994 0.91050 0.09601 0.09819 0.16935 1.17443 0.81413 0.76953 0.28544 0.81213 0.89518 0.84845 -0.09599 -0.07038 0.02556 1.17434 0.81416 0.74722 0.53510 0.90119 0.86757 0.85952 0.11594 0.17829 0.22767 1.17433 0.81414 0.75073 0.53580 0.92274 0.87069 0.83812 0.10361 0.17971 0.15199 1.17443 0.81417 0.75748 0.51260 0.90483 0.86631 0.82933 0.06063 0.14900 0.12648 1.17443 0.81413 0.75665 0.52836 0.89790 0.86565 0.83599 -0.00317 0.14644 0.20231 1.17439 0.81422 0.75222 0.52442 0.91888 0.85514 0.83796 0.15284 0.08425 0.14849 0.50968 0.25961 0.50897 0.28491 0.51366 0.26425 0.51433 0.24991 0.51459 0.24719 0.51154 0.27024 0.48698 0.16739 0.48667 0.16897 0.51550 0.26724 0.51197 0.21412 0.51622 0.26042 0.51582 0.25834 0.51579 0.25643 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 P O O N N C C C C C C C C C H H H H H H H H H H H H H 1.338662 -0.465792 -0.570898 -0.724446 -0.864694 -0.362422 -0.368374 -0.293220 0.541513 -0.420985 -0.341865 -0.195253 -0.218680 -0.262793 0.230713 0.206118 0.222084 0.235763 0.238223 0.218218 0.345636 0.344358 0.217257 0.273909 0.223352 0.225834 0.227781 0.00000 -1.00669349e+00 -2.26852566e+00 2.34213040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5588 -5.7660 0.5953 6.3363 -72.9619 -98.6592 -88.4612 7.2333 1.9380 7.3196 13.7323 -11.9651 -1.7671 7.2333 1.9380 7.3196 7.3081 -39.1540 33.6791 28.6601 -23.8208 10.5718 4.7759 -12.0186 19.9334 12.3609 -2906.4705 -737.7248 -618.7030 20.8508 28.5852 78.8687 68.1306 -85.5923 30.8719 -646.0802 -611.3063 -228.2090 25.8861 -46.6135 25.6095 0 -951.0796434 4.398E-9 7.536E-5 10.2095924,-8.8957895,-1.3138029,5.3777555,1.440833,5.441976 C01 [X(C9H13N2O2P1)] -1.0066935 -2.2685257 0.234213 @ -0.000041745 -0.000440008 0.000180041 0.000032625 0.000032391 -0.000025718 0.000029051 0.000429001 -0.000124923 0.000021670 0.000044487 0.000023610 0.000001227 -0.000003800 0.000040919 0.000011370 0.000004049 0.000019255 -0.000004377 0.000003169 -0.000000081 -0.000000950 -0.000004388 -0.000008321 0.000062527 0.000048663 -0.000068535 -0.000028514 -0.000006905 0.000005588 -0.000029789 -0.000028239 0.000001693 0.000013282 0.000005171 0.000013791 -0.000026809 -0.000011286 0.000010602 0.000020484 0.000007360 -0.000044460 -0.000003359 -0.000003845 0.000008121 0.000001726 0.000007350 0.000007906 0.000000132 -0.000014716 0.000007284 -0.000007947 -0.000014005 0.000008886 0.000006285 0.000006166 0.000014324 0.000002243 -0.000003271 0.000004515 -0.000021583 -0.000035098 -0.000012093 -0.000020413 -0.000038235 -0.000009650 0.000001164 0.000007260 0.000001310 -0.000018010 -0.000001147 -0.000022504 -0.000003958 0.000003745 -0.000007881 0.000007906 0.000000984 -0.000012997 -0.000004237 0.000005146 -0.000010684 199.0822609999999 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s2s6;s5;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000250878 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.0822609999999 0 1 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s2s6;s5;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20545.inp" -scrdir="/scratch/" chk=000250878-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250878 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 31 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000430 0.000082 0.091568 0.033011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.111260e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.6646615802 174 400 174 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 199.0822609999999 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s2s6;s5;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753919 0.000000 1.584899 2.758491 0.000000 1.735368 2.771644 2.812775 0.000000 1.748915 2.744600 2.893551 2.653115 0.000000 3.150980 2.512199 4.476087 2.534169 3.863092 0.000000 2.785918 3.075686 4.134138 1.489981 3.291249 1.550631 0.000000 2.744459 1.493182 4.080927 3.033031 3.241607 1.542645 2.567455 0.000000 2.849716 3.353964 3.690599 4.039604 1.421131 4.850604 4.546081 3.861518 0.000000 4.119937 4.689054 4.962783 5.032239 2.445495 5.844785 5.390791 4.951290 1.421449 0.000000 3.249696 3.240403 3.766388 4.773633 2.484112 5.263354 5.315017 3.989320 1.420947 2.454498 0.000000 5.302262 5.641213 6.004876 6.369947 3.741042 6.980352 6.692665 5.911503 2.455148 1.410622 2.829352 0.000000 4.659590 4.514570 5.064882 6.166475 3.762057 6.502149 6.629785 5.135275 2.448503 2.818366 1.410607 2.438127 0.000000 5.533346 5.580555 6.059226 6.862367 4.264709 7.275752 7.238893 5.999576 2.844059 2.452719 2.459230 1.413979 1.414369 0.000000 3.448845 2.737619 4.474557 2.826282 4.554968 1.105964 2.189866 2.172974 5.582559 6.699864 5.843897 7.830777 7.115032 8.022442 0.000000 4.187321 3.451948 5.568302 3.473736 4.647343 1.107976 2.180896 2.166290 5.531697 6.370025 5.981763 7.448220 7.119015 7.789674 1.789681 0.000000 3.156082 3.513693 4.637843 2.128681 3.034210 2.182696 1.108085 2.838325 4.170805 4.766009 5.129890 6.061207 6.346916 6.757874 3.097802 2.484286 0.000000 3.695444 4.059187 4.862060 2.106862 4.277330 2.197070 1.103932 3.523949 5.582302 6.356143 6.397994 7.688776 7.721101 8.301260 2.517770 2.532813 1.779265 0.000000 3.648739 2.056133 4.797173 4.048495 4.202440 2.202142 3.532449 1.101769 4.605646 5.692847 4.451291 6.483121 5.430361 6.378492 2.522045 2.518550 3.839972 4.374891 0.000000 3.015197 2.132209 4.486855 3.359859 2.862251 2.199600 2.814193 1.109082 3.270464 4.148372 3.577968 5.068071 4.612608 5.274635 3.103564 2.539308 2.635124 3.834432 1.802518 0.000000 2.359621 3.453170 2.908507 1.022207 3.501381 3.165072 2.162632 3.848980 4.887380 5.890094 5.563573 7.232740 6.968902 7.709421 3.143427 4.091539 2.947711 2.328188 4.776218 4.316633 0.000000 2.357910 3.562779 3.452082 2.638300 1.023214 4.143909 3.217924 3.844298 2.091999 2.591797 3.376232 3.996251 4.537492 4.797934 4.895802 4.838250 2.770827 4.053881 4.884305 3.397735 3.428045 0.000000 4.409727 5.190327 5.342308 4.970078 2.666030 5.945024 5.253143 5.303634 2.185539 1.097546 3.449582 2.177564 3.915906 3.445493 6.855728 6.402534 4.494983 6.103889 6.155247 4.467334 5.797935 2.371517 0.000000 2.848444 2.565007 3.171982 4.503234 2.735488 4.892188 5.121461 3.590176 2.187570 3.450030 1.094698 3.924024 2.175749 3.447900 5.292043 5.703600 5.163547 6.188555 3.942704 3.485974 5.203261 3.739583 4.359223 0.000000 6.258129 6.660326 6.984125 7.189650 4.613386 7.817995 7.445021 6.826114 3.443866 2.169521 3.925329 1.096009 3.435193 2.180740 8.723212 8.207309 6.708746 8.388759 7.411587 5.912542 8.049574 4.688444 2.496336 5.020013 0.000000 5.270083 4.897885 5.499823 6.868405 4.645348 7.047496 7.346539 5.598337 3.436451 3.914182 2.165595 3.433903 1.095848 2.179235 7.554381 7.671667 7.166573 8.444043 5.710263 5.208161 7.625637 5.498237 5.011719 2.489891 4.345576 0.000000 6.601951 6.565751 7.064212 7.953084 5.359585 8.281086 8.302896 6.958971 3.938963 3.445546 3.450578 2.183187 2.184103 1.094907 9.025125 8.751154 7.802396 9.368270 7.245473 6.223709 8.799423 5.874852 4.350236 4.350416 2.518385 2.516913 0.000000 C9H13N2O2P 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 0 199.0822609999999 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s2s6;s5;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1898960 0.3651278 0.3543562 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= 32717 LenC2= 6056 LenP2D= 19985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.99D-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= 170 170 170 170 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -950.628052854761 -950.298390738072 0.329662116689 -950.778534653193 -0.480143915121 -951.030333682301 -0.251799029108 -951.070701970906 -0.040368288605 -951.077498914104 -0.006796943198 -951.079199083908 -0.001700169804 -951.079550677757 -0.000351593850 -951.079579674751 -0.000028996994 -951.079588348905 -0.000008674153 -951.079590273444 -0.000001924540 -951.079557432753 0.000032840692 -951.079557574848 -0.000000142096 -951.079557606024 -0.000000031176 -951.079557787012 -0.000000180988 -951.079557803625 -0.000000016613 -951.079557804729 -0.000000001104 -951.079557804809 -0.000000000080 -951.079557804831 -0.000000000023 -951.079557804807 0.000000000024 -951.079557805 20 9.469728359875e+02 -4.294831110556e+03 1.366114055184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 2.74D+02 8.49D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 5.18D+01 1.84D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 3.09D-01 6.98D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 7.50D-05 7.39D-04. 55 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 1.75D-08 1.92D-05. 7 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 2.62D-12 3.22D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 6.11D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.570 -7.202 109.191 8.755 10.885 118.542 282.491 -25.332 210.209 22.744 38.843 233.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1225.200S 2018-02-10T02:17:40.000+01:00 -76.50075 -18.78335 -18.73594 -14.02839 -14.02078 -9.96277 -9.95783 -9.95497 -9.91989 -9.90585 -9.90549 -9.90304 -9.89863 -9.89737 -6.47065 -4.68718 -4.68661 -4.68627 -0.95018 -0.88473 -0.84894 -0.83425 -0.76246 -0.72028 -0.67405 -0.66673 -0.62772 -0.59432 -0.55573 -0.55349 -0.52323 -0.48636 -0.47443 -0.45505 -0.44274 -0.43233 -0.42131 -0.40632 -0.38768 -0.38659 -0.38534 -0.37183 -0.36027 -0.34541 -0.33588 -0.32939 -0.31627 -0.30156 -0.29648 -0.27695 -0.25435 -0.23958 -0.23484 -0.22288 -0.22068 -0.18761 -0.03518 -0.02804 -0.02694 0.01690 0.04104 0.04687 0.07403 0.07853 0.09145 0.09510 0.10448 0.10768 0.11095 0.11613 0.13678 0.14326 0.14809 0.15291 0.15607 0.16149 0.17342 0.19004 0.19379 0.20830 0.21190 0.22786 0.23450 0.25194 0.26484 0.27555 0.28398 0.28716 0.29585 0.30333 0.32326 0.32811 0.33642 0.34249 0.35115 0.35498 0.36388 0.37489 0.38705 0.39152 0.39834 0.40317 0.40351 0.42646 0.42897 0.43956 0.44270 0.46515 0.48391 0.49471 0.50086 0.53139 0.55462 0.57166 0.58095 0.59920 0.60298 0.62314 0.64655 0.65946 0.67470 0.69166 0.71061 0.74835 0.78033 0.79329 0.81536 0.83686 0.86445 0.87027 0.90474 0.91023 0.92346 0.94229 0.95676 0.97847 0.98451 0.99779 1.02191 1.02368 1.05193 1.08870 1.09623 1.10337 1.12680 1.14419 1.15630 1.18368 1.27475 1.30718 1.32438 1.36014 1.46314 1.51036 1.57509 1.68267 4.65324 4.72579 4.74827 6.29167 22.27906 22.47134 22.54531 22.54876 22.56016 22.62227 22.63701 22.67759 22.77340 31.45367 31.53243 41.49306 41.52586 166.65643 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 P O O N N C C C C C C C C C H H H H H H H H H H H H H 1.338663 -0.465905 -0.570873 -0.724562 -0.864832 -0.362216 -0.368291 -0.293005 0.541887 -0.421102 -0.341965 -0.195272 -0.218719 -0.262791 0.230629 0.206087 0.222067 0.235777 0.238190 0.218093 0.345642 0.344338 0.217271 0.273922 0.223350 0.225845 0.227772 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 P O O N N C C C C C C C C C 1.338663 -0.465905 -0.570873 -0.378920 -0.520494 0.074501 0.089553 0.163278 0.541887 -0.203832 -0.068043 0.028078 0.007126 -0.035019 0.00000 -9.25049654e-01 -2.20874698e+00 -6.94670994e-01 1.76570433e+02 -7.20212851e+00 1.09190638e+02 8.75512961e+00 1.08852653e+01 1.18542372e+02 -24.4933 -12.8050 -8.7445 0.0011 0.0018 0.0022 23.4275 34.7644 82.8636 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 21.8689 34.5686 82.7967 111.8306 136.5999 191.7289 242.6013 255.1073 273.0710 305.7924 318.0403 372.8157 400.0887 407.6223 416.0139 440.1695 500.8637 537.4022 550.5815 585.0725 603.3292 619.1140 691.7161 752.1528 762.5712 772.2765 814.4054 825.5550 871.8722 877.5298 893.1869 900.9758 944.0674 960.3350 982.6084 983.5393 1027.0611 1036.6407 1067.1534 1087.8726 1090.2293 1111.0105 1170.5627 1189.1456 1194.0158 1217.3762 1247.7832 1264.7813 1314.1843 1343.5209 1348.8896 1357.6896 1360.6587 1368.7959 1401.6975 1438.6394 1454.7954 1464.1750 1468.4423 1488.1695 1595.3239 1617.0237 2982.9928 2985.0702 2993.5007 3057.8409 3068.9300 3090.5827 3113.6970 3130.6555 3141.0282 3155.1417 3168.6089 3539.6581 3559.9819 4.0171 4.5240 3.5147 4.7151 3.3301 4.5510 3.4560 4.9761 6.6712 4.6673 1.8245 2.1567 3.6036 4.0678 4.9230 3.6286 1.8078 1.6765 1.8965 6.2966 5.8286 5.8502 1.8437 4.1595 1.9614 3.9036 3.1110 1.2626 1.8312 3.8738 1.5400 2.7852 2.4646 1.3715 1.3370 5.6660 2.1399 2.6589 8.3763 2.0757 1.8244 2.5072 1.0493 1.1758 1.1146 1.2648 1.8196 1.1914 1.8044 1.2958 1.2544 1.2642 1.7033 1.2639 3.1794 1.0925 1.0818 2.0722 1.0872 2.4397 5.9223 6.0951 1.0655 1.0653 1.0618 1.0984 1.1014 1.1012 1.0874 1.0864 1.0928 1.0950 1.1013 1.0756 1.0767 0.0011 0.0032 0.0142 0.0347 0.0366 0.0986 0.1198 0.1908 0.2931 0.2571 0.1087 0.1766 0.3399 0.3982 0.5020 0.4142 0.2672 0.2853 0.3387 1.2699 1.2500 1.3212 0.5198 1.3864 0.6720 1.3717 1.2157 0.5070 0.8202 1.7576 0.7239 1.3321 1.2942 0.7452 0.7605 3.2293 1.3300 1.6835 5.6202 1.4474 1.2776 1.8234 0.8471 0.9796 0.9362 1.1044 1.6691 1.1229 1.8361 1.3781 1.3447 1.3730 1.8580 1.3952 3.6805 1.3322 1.3490 2.6174 1.3813 3.1834 8.8805 9.3900 5.5862 5.5931 5.6059 6.0512 6.1116 6.1972 6.2113 6.2736 6.3521 6.4227 6.5150 7.9397 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