Gaussian 09 GINC-KIMIK2022 CBGUSER 000220171 EM64L-G09RevD.01 6-Dec-2017 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 258.16479999999984 0 1 AuxInfo=1/0/N:19,16,17,12,13,14,15,9,10,7,6,11,8,20,18,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33OO1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s8;s8;;s6;s6;s9s11;s10s11;s12;s13;s1s2s5;s16s17;s3s4s11;s7;s7;s9;s10;s12;s13;s14;s15;s5;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22756.inp" -scrdir="/scratch/" chk=000220171.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220171 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 19 7 18 18 20 33 20 8 18 29 7 12 13 21 22 9 10 14 23 15 24 14 15 20 16 25 17 26 27 28 19 30 19 31 32 1.4767 1.3802 1.2101 1.3823 0.9946 1.2116 1.423 1.4062 1.0272 1.4993 1.4029 1.4029 1.1051 1.1051 1.4144 1.4076 1.3898 1.0879 1.3911 1.0966 1.4075 1.4059 1.4697 1.3975 1.0894 1.3975 1.0894 1.0954 1.0956 1.3988 1.0891 1.3988 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 20 8 8 18 7 7 12 1 1 1 6 6 21 5 5 9 8 8 14 8 8 15 14 14 15 6 6 16 6 6 17 9 9 11 10 10 11 12 12 19 13 13 19 1 1 2 16 16 17 3 3 4 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 33 18 29 29 12 13 13 6 21 22 21 22 22 9 10 10 14 23 23 15 24 24 15 20 20 16 25 25 17 26 26 11 27 27 11 28 28 19 30 30 19 31 31 2 5 5 17 32 32 4 11 11 115.2123 111.9703 124.8617 117.9851 117.1532 120.0277 120.0278 119.9445 103.3838 107.7022 107.7024 114.0579 114.0584 109.3991 117.0665 122.2232 120.7103 119.2622 120.9503 119.7875 119.3598 120.5594 120.0808 120.0002 118.3611 121.6387 119.8961 120.1467 119.9566 119.8961 120.1468 119.9564 120.314 120.3484 119.3376 120.3535 120.2157 119.4308 120.1247 119.8789 119.9963 120.1248 119.8789 119.9962 124.1786 106.6701 129.1513 120.0102 119.9949 119.9948 118.769 111.76 129.4709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 18 18 18 7 7 33 33 18 18 29 29 8 8 29 29 12 12 12 13 13 13 7 7 13 13 7 7 12 12 5 5 10 10 5 5 9 9 8 8 23 23 8 8 24 24 15 15 20 20 14 14 20 20 14 14 15 15 6 6 25 25 6 6 26 26 12 12 30 30 13 13 31 31 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 7 7 7 18 18 20 20 8 8 8 8 18 18 18 18 7 7 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 6 21 22 2 5 4 11 9 10 9 10 1 2 1 2 1 21 22 1 21 22 16 25 16 25 17 26 17 26 14 23 14 23 15 24 15 24 11 27 11 27 11 28 11 28 9 27 9 27 10 28 10 28 3 4 3 4 19 30 19 30 19 31 19 31 17 32 17 32 16 32 16 32 -179.9976 58.9507 -58.9451 -0.0025 -179.9976 0.0 179.9996 179.9947 -0.0062 -0.0043 179.9948 179.9983 0.0036 -0.0026 -179.9974 -89.9594 26.6891 153.3917 89.9831 -153.3685 -26.6659 -179.3909 0.8966 0.6666 -179.0459 179.3907 -0.8964 -0.6668 179.0461 179.9989 -0.001 -0.0002 179.9998 -179.9988 0.0013 0.0004 -179.9996 -0.0001 -179.9997 179.9999 0.0003 -0.0002 179.9994 179.9998 -0.0006 0.0002 179.9998 -179.9996 0.0001 -0.0001 -179.9997 179.9997 0.0001 179.997 -0.0034 -0.0028 179.9968 -0.2433 179.8727 179.4698 -0.4142 0.2436 -179.8724 -179.4698 0.4142 -0.1804 179.9332 179.7034 -0.1829 0.1803 -179.9334 -179.7035 0.1828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 8458 LenP2D= 27140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.59D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00677 0.00775 0.01167 0.01387 0.01401 0.01496 0.01539 0.01610 0.01733 0.01741 0.01799 0.01926 0.01954 0.01960 0.02036 0.02050 0.02058 0.02082 0.02090 0.02094 0.02103 0.02104 0.02106 0.02113 0.02114 0.02123 0.02133 0.02137 0.06514 0.07055 0.10916 0.13726 0.15113 0.15739 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16051 0.21472 0.21657 0.22000 0.22009 0.22226 0.22952 0.23202 0.23594 0.24070 0.24650 0.25000 0.25000 0.25000 0.25532 0.28096 0.31657 0.32999 0.33122 0.33199 0.34165 0.34198 0.34673 0.34759 0.34885 0.34911 0.34912 0.34917 0.34989 0.35162 0.36068 0.40672 0.41488 0.41617 0.41656 0.42924 0.43397 0.43960 0.44356 0.45308 0.45607 0.45836 0.45871 0.46510 0.47567 0.48078 0.48776 0.51389 0.53298 0.82180 0.99682 RFO step: Lambda=-6.20330267D-07. 1 2 3 0.00207131 0.00000254 0.00000000 0.00000067 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.84135 2.65738 2.37181 2.66036 1.87928 2.37546 2.67251 2.62853 1.93311 2.84961 2.67910 2.67910 2.08681 2.08680 2.69223 2.68843 2.64901 2.07304 2.65707 2.06263 2.68412 2.68118 2.79762 2.66926 2.07260 2.66927 2.07260 2.06863 2.06646 2.67303 2.07021 2.67303 2.07021 2.07069 2.00172 1.89123 2.23205 2.05179 1.99935 2.10263 2.10262 2.07794 1.87664 1.88067 1.88066 1.96438 1.96438 1.89349 2.04683 2.14588 2.09047 2.09923 2.09127 2.09268 2.08382 2.08739 2.11198 2.08130 2.06475 2.13714 2.10407 2.08587 2.09325 2.10407 2.08587 2.09325 2.09903 2.11121 2.07294 2.11252 2.09333 2.07734 2.09442 2.09378 2.09497 2.09442 2.09379 2.09497 2.17569 1.87579 2.23171 2.09144 2.09587 2.09587 2.11567 1.96688 2.20063 -3.14141 1.02016 -1.01981 -0.00037 -3.14115 0.00002 3.14157 3.14156 -0.00001 -0.00003 3.14158 3.14116 0.00042 -0.00043 -3.14117 -1.57122 0.49724 2.64352 1.57145 -2.64328 -0.49699 3.13936 -0.00183 -0.00330 3.13870 -3.13936 0.00183 0.00330 -3.13870 -3.14157 0.00002 0.00001 -3.14159 3.14157 -0.00001 0.00000 -3.14158 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00000 -3.14158 -0.00003 0.00001 3.14156 0.00165 3.13936 -3.14034 -0.00263 -0.00165 -3.13936 3.14034 0.00263 0.00004 3.13799 -3.13767 0.00028 -0.00004 -3.13799 3.13767 -0.00028 0.00014 -0.00029 -0.00009 -0.00013 -0.00003 0.00005 0.00015 -0.00008 -0.00003 -0.00008 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00013 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00004 0.00001 0.00004 0.00001 0.00000 -0.00005 0.00009 -0.00007 -0.00002 0.00009 -0.00002 -0.00002 0.00004 -0.00014 0.00000 0.00001 0.00007 0.00007 -0.00001 -0.00005 -0.00001 0.00006 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00014 0.00004 0.00000 0.00000 0.00000 -0.00006 0.00011 -0.00005 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00005 0.00004 0.00000 -0.00004 0.00005 0.00001 0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00060 -0.00058 -0.00006 -0.00041 -0.00008 0.00009 0.00045 -0.00020 -0.00004 -0.00023 0.00003 0.00003 -0.00002 -0.00002 -0.00013 0.00001 0.00007 -0.00006 -0.00001 0.00001 -0.00001 0.00025 -0.00021 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 -0.00008 0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00042 -0.00027 -0.00027 0.00054 -0.00005 -0.00005 0.00010 -0.00076 -0.00037 -0.00032 0.00060 0.00060 0.00016 -0.00018 -0.00001 0.00020 -0.00016 0.00004 0.00013 -0.00008 -0.00019 0.00027 -0.00013 0.00022 -0.00009 -0.00008 0.00005 0.00003 -0.00008 0.00005 0.00003 0.00016 0.00008 -0.00024 0.00003 0.00013 -0.00016 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00023 -0.00039 0.00017 0.00000 0.00000 0.00000 -0.00033 0.00047 -0.00013 0.00004 -0.00003 0.00013 0.00141 -0.00170 -0.00008 0.00009 -0.00003 -0.00009 0.00012 0.00006 0.00181 -0.00143 0.00166 -0.00157 -0.00006 -0.00065 0.00048 0.00004 -0.00055 0.00058 0.00028 0.00033 0.00018 0.00023 -0.00028 -0.00033 -0.00019 -0.00023 -0.00007 -0.00005 -0.00001 0.00001 0.00007 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00009 -0.00008 0.00009 -0.00015 -0.00012 -0.00020 -0.00017 0.00016 0.00012 0.00021 0.00017 0.00012 -0.00024 0.00009 -0.00027 -0.00012 0.00024 -0.00009 0.00028 0.00060 -0.00057 -0.00009 -0.00040 -0.00009 0.00006 0.00044 -0.00019 -0.00005 -0.00020 0.00003 0.00003 -0.00002 -0.00002 -0.00012 -0.00001 0.00009 -0.00006 0.00000 0.00002 -0.00001 0.00027 -0.00018 0.00001 -0.00004 0.00001 -0.00004 0.00002 -0.00008 0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00010 0.00045 -0.00037 -0.00023 0.00060 -0.00006 -0.00005 0.00011 -0.00076 -0.00036 -0.00031 0.00059 0.00059 0.00016 -0.00014 -0.00007 0.00021 -0.00018 0.00005 0.00013 -0.00008 -0.00018 0.00026 -0.00014 0.00022 -0.00008 -0.00008 0.00005 0.00003 -0.00008 0.00005 0.00003 0.00017 0.00007 -0.00024 0.00002 0.00014 -0.00016 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00030 -0.00041 0.00011 -0.00001 0.00000 0.00000 -0.00029 0.00043 -0.00014 0.00004 -0.00003 0.00014 0.00140 -0.00169 -0.00008 0.00009 -0.00003 -0.00009 0.00012 0.00006 0.00180 -0.00142 0.00166 -0.00157 -0.00004 -0.00063 0.00049 0.00003 -0.00056 0.00055 0.00026 0.00033 0.00019 0.00026 -0.00026 -0.00033 -0.00019 -0.00027 -0.00007 -0.00005 -0.00001 0.00001 0.00007 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00009 -0.00008 0.00009 -0.00015 -0.00011 -0.00022 -0.00019 0.00016 0.00011 0.00023 0.00019 0.00011 -0.00025 0.00007 -0.00029 -0.00011 0.00025 -0.00007 0.00029 2.84195 2.65680 2.37172 2.65996 1.87919 2.37552 2.67296 2.62834 1.93307 2.84941 2.67913 2.67913 2.08679 2.08679 2.69210 2.68842 2.64910 2.07298 2.65707 2.06265 2.68412 2.68144 2.79744 2.66927 2.07256 2.66927 2.07256 2.06864 2.06638 2.67308 2.07020 2.67308 2.07020 2.07066 2.00182 1.89168 2.23168 2.05156 1.99995 2.10257 2.10256 2.07805 1.87588 1.88031 1.88035 1.96498 1.96497 1.89365 2.04669 2.14581 2.09069 2.09905 2.09132 2.09281 2.08373 2.08721 2.11224 2.08116 2.06497 2.13706 2.10399 2.08592 2.09328 2.10399 2.08592 2.09327 2.09920 2.11128 2.07270 2.11254 2.09346 2.07718 2.09445 2.09376 2.09497 2.09445 2.09376 2.09497 2.17598 1.87538 2.23182 2.09144 2.09587 2.09587 2.11538 1.96731 2.20049 -3.14137 1.02013 -1.01968 0.00103 3.14034 -0.00006 -3.14153 3.14153 -0.00010 0.00008 -3.14155 -3.14022 -0.00101 0.00123 3.14045 -1.57126 0.49661 2.64401 1.57148 -2.64384 -0.49644 3.13962 -0.00150 -0.00310 3.13896 -3.13962 0.00150 0.00310 -3.13896 3.14155 -0.00003 0.00000 -3.14158 -3.14155 0.00004 0.00000 3.14159 0.00001 -3.14159 -3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00002 3.14159 3.14157 -0.00001 0.00001 -3.14159 -3.14158 0.00001 3.14152 0.00006 -0.00008 -3.14154 0.00150 3.13925 -3.14057 -0.00282 -0.00149 -3.13925 3.14057 0.00282 0.00015 3.13774 -3.13759 -0.00001 -0.00015 -3.13774 3.13760 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000045 0.007355 0.002072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.118650e-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 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 19 7 18 18 20 33 20 8 18 29 7 12 13 21 22 9 10 14 23 15 24 14 15 20 16 25 17 26 27 28 19 30 19 31 32 1.5036 1.4062 1.2551 1.4078 0.9945 1.257 1.4142 1.391 1.023 1.5079 1.4177 1.4177 1.1043 1.1043 1.4247 1.4227 1.4018 1.097 1.4061 1.0915 1.4204 1.4188 1.4804 1.4125 1.0968 1.4125 1.0968 1.0947 1.0935 1.4145 1.0955 1.4145 1.0955 1.0958 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 20 8 8 18 7 7 12 1 1 1 6 6 21 5 5 9 8 8 14 8 8 15 14 14 15 6 6 16 6 6 17 9 9 11 10 10 11 12 12 19 13 13 19 1 1 2 16 16 17 3 3 4 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 33 18 29 29 12 13 13 6 21 22 21 22 22 9 10 10 14 23 23 15 24 24 15 20 20 16 25 25 17 26 26 11 27 27 11 28 28 19 30 30 19 31 31 2 5 5 17 32 32 4 11 11 114.6903 108.3596 127.8869 117.5589 114.5542 120.4716 120.471 119.0574 107.5237 107.7545 107.7539 112.5509 112.5507 108.4892 117.2748 122.9498 119.7754 120.2773 119.8207 119.902 119.394 119.5984 121.0076 119.2495 118.3012 122.4493 120.5541 119.5115 119.9343 120.5543 119.5115 119.9341 120.2656 120.9634 118.771 121.0382 119.9389 119.0229 120.0016 119.965 120.033 120.0014 119.965 120.0332 124.6578 107.4747 127.8675 119.8309 120.0843 120.0844 121.2188 112.6941 126.0871 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 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 D71 D72 18 18 18 7 7 33 33 18 18 29 29 8 8 29 29 12 12 12 13 13 13 7 7 13 13 7 7 12 12 5 5 10 10 5 5 9 9 8 8 23 23 8 8 24 24 15 15 20 20 14 14 20 20 14 14 15 15 6 6 25 25 6 6 26 26 12 12 30 30 13 13 31 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 7 7 7 18 18 20 20 8 8 8 8 18 18 18 18 7 7 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 6 21 22 2 5 4 11 9 10 9 10 1 2 1 2 1 21 22 1 21 22 16 25 16 25 17 26 17 26 14 23 14 23 15 24 15 24 11 27 11 27 11 28 11 28 9 27 9 27 10 28 10 28 3 4 3 4 19 30 19 30 19 31 19 31 17 32 17 32 16 32 16 -179.9897 58.451 -58.431 -0.0212 180.0254 0.0013 -180.0011 179.9983 -0.0005 -0.0019 -180.0008 -180.0247 0.0238 -0.0245 180.0241 -90.0243 28.4896 151.4627 90.0375 -151.4485 -28.4755 179.8721 -0.105 -0.1889 179.8341 -179.8721 0.105 0.1888 -179.8341 180.0016 0.0012 0.0004 -179.9999 -180.0013 -0.0005 -0.0002 180.0007 -0.0005 -180.0002 -180.0001 0.0001 -0.0001 -179.9998 -180.001 -0.0007 0.0002 179.9999 179.9998 -0.0004 0.0001 -180.0002 -179.9995 0.0002 180.0009 -0.0017 0.0005 -180.0021 0.0946 179.8721 -179.9284 -0.1509 -0.0946 -179.8722 179.9284 0.1508 0.0023 179.7933 -179.7751 0.016 -0.0023 -179.7933 179.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,16,17,12,13,14,15,9,10,7,6,11,8,20,18,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33OO1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s8;s8;;s6;s6;s9s11;s10s11;s12;s13;s1s2s5;s16s17;s3s4s11;s7;s7;s9;s10;s12;s13;s14;s15;s5;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290375 0.000000 8.401579 6.877287 0.000000 8.712762 7.708550 2.234076 0.000000 2.235130 2.364466 6.362532 6.493980 0.000000 2.335308 4.156594 10.709580 11.041212 4.549685 0.000000 1.476745 2.709821 9.444008 9.974984 3.608347 1.499296 0.000000 3.611102 2.992444 4.962763 5.103350 1.423014 5.943605 4.894114 0.000000 4.627729 4.385162 4.787791 4.311775 2.420173 6.891481 6.028015 1.414419 0.000000 4.314002 2.874000 4.111996 4.847113 2.478406 6.603044 5.337688 1.407618 2.452658 0.000000 6.383520 5.281363 2.361563 2.427326 4.213740 8.718804 7.588903 2.791684 2.426386 2.426545 0.000000 3.162975 4.994819 11.386346 11.636527 5.225975 1.402905 2.514192 6.608053 7.465104 7.327350 9.362521 0.000000 3.163205 4.994884 11.386642 11.636855 5.226283 1.402905 2.514193 6.608354 7.465451 7.327601 9.362830 2.429222 0.000000 5.930723 5.346896 3.659046 2.924241 3.696383 8.228536 7.281987 2.419505 1.389829 2.812647 1.407487 8.808731 8.809075 0.000000 5.691844 4.206957 2.720972 3.662128 3.735197 7.991137 6.726521 2.415890 2.811990 1.391065 1.405886 8.694077 8.694341 2.436455 0.000000 4.369726 6.342919 12.631831 12.747030 6.368005 2.423949 3.797220 7.769747 8.500770 8.594021 10.534280 1.397495 2.799771 9.870892 9.951809 0.000000 4.369892 6.342969 12.632097 12.747330 6.368257 2.423948 3.797219 7.770003 8.501075 8.594234 10.534555 2.799770 1.397494 9.871199 9.952038 2.422883 0.000000 1.380168 1.210132 7.086883 7.564381 1.406220 3.625688 2.412890 2.507995 3.750136 2.977604 5.176326 4.426366 4.426534 4.921894 4.366825 5.697857 5.697987 0.000000 4.863293 6.920018 13.212030 13.269144 6.869696 2.798781 4.298050 8.291294 8.975630 9.163224 11.075312 2.423166 2.423165 10.362942 10.525811 1.398780 1.398780 6.238313 0.000000 7.850956 6.655750 1.382326 1.211646 5.682409 10.186013 9.037840 4.260980 3.754358 3.781985 1.469655 10.821272 10.821587 2.471055 2.510790 11.993079 11.993362 6.627993 12.539545 0.000000 2.096319 2.655305 9.396740 10.066484 3.928651 2.195472 1.105125 5.089279 6.295219 5.359423 7.666967 2.708451 3.423048 7.478725 6.716370 4.084924 4.588758 2.659857 4.852678 9.084325 0.000000 2.096320 2.655261 9.396785 10.066488 3.928657 2.195478 1.105124 5.089285 6.295212 5.359450 7.666983 3.423116 2.708381 7.478725 6.716399 4.588815 4.084880 2.659819 4.852688 9.084346 1.803858 0.000000 4.630223 4.908151 5.757998 4.981487 2.642626 6.741355 6.096774 2.183286 1.087870 3.441550 3.411046 7.234065 7.234439 2.148794 3.899856 8.136063 8.136396 4.048807 8.553344 4.619103 6.464622 6.464601 0.000000 4.052628 2.147870 4.752047 5.798096 2.736273 6.201919 4.815987 2.180248 3.448139 1.096582 3.420973 6.973576 6.973771 3.909227 2.160253 8.301780 8.301942 2.674726 8.892875 4.668622 4.731428 4.731468 4.352017 0.000000 3.269128 4.820944 11.053343 11.357592 5.133179 2.165624 2.723705 6.430257 7.310618 7.074066 9.096384 1.089372 3.417476 8.603153 8.405376 2.158731 3.889106 4.336280 3.409741 10.528267 2.500860 3.747750 7.146616 6.705126 0.000000 3.269528 4.821067 11.053888 11.358193 5.133740 2.165626 2.723711 6.430811 7.311251 7.074531 9.096954 3.417477 1.089372 8.603784 8.405865 3.889107 2.158728 4.336589 3.409739 10.528846 3.747650 2.500716 7.147292 6.705490 4.319248 0.000000 6.786983 6.392064 4.019461 2.628239 4.579340 9.033972 8.187686 3.419099 2.160975 3.907879 2.166004 9.562721 9.563088 1.095362 3.424408 10.545845 10.546178 5.881470 11.006351 2.663869 8.424098 8.424093 2.483705 5.004456 9.373960 9.374630 0.000000 6.412422 4.639705 2.356833 3.942671 4.633764 8.646024 7.294644 3.413908 3.907470 2.160862 2.165758 9.373099 9.373334 3.425521 1.095584 10.678221 10.678426 5.043017 11.275485 2.731347 7.193484 7.193526 4.995316 2.492056 9.048478 9.048915 4.321984 0.000000 2.307320 3.224318 7.030462 6.867393 1.027230 4.402665 3.783693 2.109978 2.572874 3.384306 4.758458 4.976988 4.977380 3.958276 4.525043 5.965756 5.966084 2.085935 6.404888 6.196555 4.243591 4.243611 2.348696 3.752851 4.973546 4.974247 4.660595 5.498912 0.000000 5.182964 7.100699 13.244631 13.312568 7.065825 3.410898 4.670223 8.431353 9.105304 9.269899 11.147023 2.157718 3.888916 10.457584 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H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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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 0 258.16479999999984 AuxInfo=1/0/N:19,16,17,12,13,14,15,9,10,7,6,11,8,20,18,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33OO1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s8;s8;;s6;s6;s9s11;s10s11;s12;s13;s1s2s5;s16s17;s3s4s11;s7;s7;s9;s10;s12;s13;s14;s15;s5;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357993 0.000000 8.554231 7.049912 0.000000 8.765599 7.829778 2.323040 0.000000 2.255425 2.377676 6.447437 6.513484 0.000000 2.428998 4.246698 10.948380 11.189123 4.675641 0.000000 1.503578 2.768223 9.637373 10.072853 3.641949 1.507948 0.000000 3.637410 3.032470 5.053639 5.138702 1.414232 6.066180 4.941678 0.000000 4.634794 4.432296 4.851815 4.304531 2.424115 7.007479 6.062112 1.424665 0.000000 4.399406 2.954104 4.192703 4.898808 2.492514 6.765523 5.445966 1.422654 2.463055 0.000000 6.463017 5.388992 2.404537 2.442152 4.248850 8.891094 7.701643 2.835976 2.447355 2.459123 0.000000 3.275769 5.106275 11.654511 11.815516 5.390452 1.417719 2.540096 6.767256 7.621760 7.519959 9.568478 0.000000 3.275885 5.106281 11.655117 11.816283 5.390775 1.417718 2.540088 6.767726 7.622408 7.520342 9.569111 2.443815 0.000000 5.965750 5.426806 3.711233 2.903766 3.716806 8.366068 7.348190 2.451225 1.401794 2.838024 1.420378 8.984003 8.984710 0.000000 5.785079 4.309399 2.786706 3.713624 3.758001 8.166326 6.851673 2.442241 2.820280 1.406063 1.418818 8.899236 8.899721 2.449465 0.000000 4.504778 6.476616 12.932179 12.959972 6.576904 2.457869 3.839696 7.970706 8.706235 8.819805 10.778521 1.412514 2.824434 10.090839 10.189779 0.000000 4.504864 6.476622 12.932727 12.960674 6.577171 2.457872 3.839693 7.971108 8.706805 8.820134 10.779086 2.824438 1.412515 10.091471 10.190206 2.447910 0.000000 1.406223 1.255108 7.229948 7.630329 1.390959 3.721798 2.450430 2.520095 3.758015 3.043731 5.251235 4.548554 4.548521 4.961222 4.445580 5.847420 5.847396 0.000000 5.009716 7.065273 13.528527 13.498404 7.098490 2.840506 4.348454 8.511307 9.203033 9.405170 11.337785 2.448293 2.448290 10.603450 10.779890 1.414509 1.414507 6.401105 0.000000 7.942873 6.782246 1.407804 1.257037 5.727866 10.370521 9.167757 4.315883 3.784604 3.828175 1.480438 11.038381 11.039067 2.490593 2.541411 12.246949 12.247570 6.718057 12.811154 0.000000 2.119631 2.695305 9.596464 10.177993 3.950435 2.184169 1.104290 5.131976 6.329201 5.463060 7.782796 2.714259 3.427377 7.548300 6.842477 4.105334 4.608778 2.688153 4.880064 9.220731 0.000000 2.119622 2.695278 9.596901 10.178502 3.950604 2.184165 1.104289 5.132286 6.329607 5.463343 7.783235 3.427422 2.714188 7.548759 6.842836 4.608804 4.105283 2.687994 4.880053 9.221206 1.792304 0.000000 4.591662 4.932596 5.830143 4.969477 2.636010 6.820061 6.085781 2.188029 1.097003 3.456263 3.441284 7.357142 7.357846 2.168331 3.917280 8.314750 8.315376 4.024792 8.756559 4.658098 6.456088 6.456493 0.000000 4.158652 2.235344 4.839775 5.859969 2.741295 6.371141 4.946754 2.179277 3.449923 1.091499 3.452123 7.167450 7.167660 3.929469 2.179359 8.521988 8.522167 2.753203 9.126753 4.717771 4.857242 4.857402 4.354945 0.000000 3.364541 4.920454 11.310740 11.528372 5.277139 2.178243 2.744482 6.573679 7.451315 7.252946 9.289800 1.096773 3.437553 8.764761 8.598450 2.178127 3.921211 4.443982 3.441797 10.734219 2.505672 3.750016 7.253152 6.886310 0.000000 3.364741 4.920465 11.311850 11.529769 5.277726 2.178241 2.744469 6.574539 7.452494 7.253652 9.290959 3.437553 1.096774 8.766049 8.599342 3.921207 2.178126 4.443921 3.441794 10.735474 3.749936 2.505545 7.254422 6.886698 4.343151 0.000000 6.807510 6.467860 4.055462 2.572378 4.600273 9.160280 8.239753 3.450309 2.177684 3.932528 2.170829 9.728440 9.729231 1.094671 3.435269 10.759644 10.760362 5.912807 11.242185 2.671372 8.481354 8.481851 2.511898 5.024012 9.526130 9.527567 0.000000 6.521487 4.749407 2.420262 4.015536 4.655241 8.831077 7.440292 3.436035 3.913733 2.169685 2.171244 9.584944 9.585371 3.436212 1.093525 10.918473 10.918850 5.132315 11.530221 2.759294 7.342096 7.342426 5.010736 2.514132 9.249627 9.250413 4.330443 0.000000 2.275718 3.221988 7.099513 6.858715 1.022960 4.509865 3.777896 2.094078 2.565675 3.390502 4.779387 5.131055 5.131468 3.963949 4.536038 6.176731 6.177077 2.040537 6.640281 6.225902 4.230225 4.230414 2.328150 3.752078 5.103173 5.103911 4.668283 5.509048 0.000000 5.319081 7.237340 13.553823 13.537258 7.284034 3.448639 4.716075 8.643170 9.325701 9.503144 11.402517 2.177410 3.919934 10.691832 10.847530 1.095507 3.441325 6.611832 2.179936 12.852781 4.807210 5.558905 8.903137 9.227295 2.506987 5.016706 11.325763 11.579832 6.858575 0.000000 5.319209 7.237348 13.554750 13.538448 7.284460 3.448640 4.716068 8.643825 9.326644 9.503683 11.403462 3.919938 2.177411 10.692888 10.848238 3.441326 1.095507 6.611792 2.179936 12.853829 5.558859 4.807136 8.904172 9.227585 5.016710 2.506986 11.326972 11.580460 6.859125 4.347622 0.000000 6.068246 8.156860 14.550722 14.441270 8.106919 3.936266 5.444214 9.514452 10.137329 10.452377 12.327947 3.441553 3.441552 11.539039 11.816957 2.180698 2.180698 7.467172 1.095762 13.794767 5.955862 5.955850 9.625813 10.202697 4.347245 4.347243 12.129380 12.588747 7.588739 2.512086 2.512089 0.000000 9.530148 8.043993 0.994473 2.376199 7.399976 11.930912 10.628243 5.996133 5.680313 5.182480 3.254048 12.627383 12.628024 4.441602 3.776577 13.896345 13.896930 8.215343 14.491916 1.962868 10.586757 10.587214 6.602274 5.831105 12.275382 12.276555 4.591635 3.385725 8.014406 14.506688 14.507680 15.506869 0.000000 1.4047905 0.0922277 0.0893753 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 8369 LenP2D= 26807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.97D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -933.512109621290 -933.442322228646 0.069787392644 -933.770800651274 -0.328478422628 -933.755026602462 0.015774048812 -933.856093346724 -0.101066744262 -933.897640262723 -0.041546915999 -933.898294539714 -0.000654276992 -933.898504251809 -0.000209712095 -933.898539991672 -0.000035739863 -933.898486372947 0.000053618725 -933.898484548671 0.000001824276 -933.898487099721 -0.000002551050 -933.898487069215 0.000000030505 -933.898487122306 -0.000000053091 -933.898487125573 -0.000000003266 -933.898487125819 -0.000000000247 -933.898487125883 -0.000000000064 -933.898487125893 -0.000000000010 -933.898487126 18 9.303535246197e+02 -4.883230246979e+03 1.668025757741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61960416e+00 -2.70372775e-01 2.16298461e-04 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002996520 -0.013474869 0.000004834 -0.017876480 0.063285538 -0.000040245 -0.003730328 0.031306083 -0.000014243 -0.033275504 -0.064391681 0.000030771 -0.006840886 0.008349851 -0.000008384 -0.003219807 0.013409902 -0.000009115 0.000493795 0.000152439 -0.000000195 0.019872233 -0.007037878 0.000003578 0.001500318 0.000263913 -0.000000087 0.005720593 0.014674394 -0.000007606 -0.006353666 -0.002992802 0.000002011 -0.001851750 0.001705937 0.004613102 -0.001852187 0.001703218 -0.004613427 -0.005949057 -0.009926685 0.000005294 -0.006266050 0.007887161 -0.000003419 0.003794591 -0.003611315 0.009873367 0.003799651 -0.003620699 -0.009870117 0.002366439 -0.066577570 0.000049696 0.009082278 -0.005738108 0.000002406 0.022556249 0.041000569 -0.000020315 0.002593465 0.001234843 -0.001063362 0.002594852 0.001235728 0.001062264 0.004094884 -0.004162166 0.000002090 -0.001056045 -0.004578394 0.000002094 -0.002149867 0.002223271 0.003670537 -0.002149210 0.002220437 -0.003672498 -0.001018110 0.000831535 -0.000000606 0.000555456 -0.002108033 0.000000828 0.000379102 0.006141847 -0.000004316 0.002060232 -0.001251057 0.003751435 0.002060831 -0.001253920 -0.003749781 0.003923507 -0.002259536 0.000001390 0.003143951 -0.004641951 0.000002018 0.066577570 0.013982255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.911277737947 -933.911301972919 -0.000024234972 -933.911298874830 0.000003098089 -933.911302687500 -0.000003812670 -933.911302804778 -0.000000117278 -933.911302824952 -0.000000020174 -933.911302827542 -0.000000002590 -933.911302827988 -0.000000000447 -933.911302828007 -0.000000000019 -933.911302827992 0.000000000015 -933.911302828 10 9.294533747553e+02 -4.844167584481e+03 1.649005999461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813085 -18.805589 -18.765689 -18.759653 -14.062382 -10.063250 -10.033144 -9.977036 -9.967914 -9.929119 -9.927939 -9.924784 -9.923689 -9.921023 -9.919771 -9.919629 -9.919594 -9.918825 -9.918778 -9.914174 -1.022423 -1.009713 -0.941539 -0.928728 -0.889062 -0.793375 -0.789066 -0.724204 -0.704681 -0.693539 -0.687197 -0.648401 -0.613870 -0.581947 -0.564626 -0.559617 -0.538263 -0.524958 -0.511521 -0.486776 -0.475470 -0.468123 -0.446323 -0.423065 -0.420863 -0.415713 -0.409910 -0.402997 -0.396209 -0.394852 -0.388516 -0.386616 -0.381947 -0.374925 -0.359760 -0.343440 -0.339586 -0.335308 -0.330026 -0.314769 -0.311963 -0.311452 -0.289531 -0.270111 -0.264720 -0.247964 -0.242198 -0.238452 -0.234590 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0.958713 0.961004 0.968989 0.974484 0.985774 1.019086 1.045192 1.079093 1.082346 1.092558 1.106359 1.152767 1.173629 1.182000 1.200137 1.267252 1.289105 1.308912 1.317179 1.360042 1.417896 1.458592 1.492411 1.580950 1.669723 1.723620 1.728398 22.250262 22.307789 22.368891 22.472175 22.507872 22.540082 22.561830 22.564864 22.584617 22.638996 22.645995 22.654751 22.712940 22.764511 22.766124 31.477959 41.463704 41.503067 41.525436 41.548084 29.116151 29.116309 29.117329 29.117284 22.044380 15.958854 15.956916 15.957204 15.958090 15.954930 15.953892 15.954419 15.954668 15.954419 15.956392 15.953710 15.956002 15.956080 15.956091 15.954081 2.407815 2.503404 2.773923 2.846352 2.037847 1.527669 1.544100 1.635656 1.712018 1.621383 1.607343 1.723036 1.753800 1.492569 1.848652 1.430736 1.547068 1.639211 1.540133 1.495837 1.246739 1.568768 1.275336 1.630793 1.695988 1.382260 1.682817 1.991368 1.835654 1.468444 1.297981 1.200414 1.555839 1.322790 1.755362 1.297519 1.452347 2.057840 1.560546 1.543221 1.374322 1.666594 1.595575 2.333254 2.259216 2.024132 1.173907 1.155319 1.680052 2.441489 1.665048 1.910537 1.560199 1.397661 1.386055 2.336335 2.105342 1.675914 1.860107 1.509376 1.426117 1.395718 1.292244 1.695138 1.874394 1.149785 1.179857 1.926522 1.728411 1.351276 2.032168 1.479550 1.717190 1.324649 1.641502 1.672295 1.797124 1.298123 1.863721 0.898235 1.368137 1.475679 1.103221 2.115947 1.198485 1.648673 1.229593 1.500048 1.205488 1.563395 1.734676 1.308706 1.907222 1.509639 1.261205 1.883730 1.315796 1.293967 1.789964 1.670152 1.748431 1.915758 1.758504 1.829470 1.504958 1.951797 1.562013 2.288475 1.872566 1.822021 1.769017 1.857509 1.874236 1.704256 1.963133 1.911902 1.498979 2.354246 1.907529 2.312833 1.945700 1.975220 1.611372 2.527585 2.889516 1.814903 2.808306 2.266542 2.186569 2.379753 2.394151 2.832422 3.028684 2.150511 2.723266 2.218418 2.454653 1.996544 2.360436 2.530186 2.504573 2.425375 2.809837 2.334687 2.572655 2.726428 2.588483 2.627411 2.684040 2.579550 2.731208 2.990399 2.757942 2.772738 2.766374 2.919650 2.959489 2.831578 2.988356 2.851153 2.944196 2.939770 2.952537 2.791299 3.060845 3.081612 2.802377 2.795237 2.611599 2.816286 2.550059 2.867207 2.827590 2.614916 3.137528 2.657500 2.777046 2.908166 3.071654 3.308863 3.097457 3.190121 4.831524 4.972268 5.201798 5.264030 57.410548 57.407934 57.395517 57.406484 57.409355 57.406568 57.406306 57.403757 57.398909 57.390321 57.387244 57.395160 57.398777 57.381248 57.382303 80.072628 105.853832 105.848378 105.842934 105.841386 9.294533747553D+02 PT1263.900S Wed Dec 6 06:48:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.289343 -0.235157 -0.452714 -0.232118 -0.484821 0.499029 -0.448694 0.499562 -0.448854 -0.340148 0.257983 -0.395069 -0.395119 -0.349161 -0.332126 -0.227985 -0.227983 0.266450 -0.234677 0.106826 0.237312 0.237312 0.237144 0.304174 0.240038 0.240035 0.268650 0.279280 0.335936 0.233190 0.233190 0.235691 0.382168 0.00000 -10.06325 -10.03314 -9.97704 -9.96791 -9.92912 -9.92794 -9.92478 -9.92369 -9.92102 -9.91977 -9.91963 -9.91959 -9.91883 -9.91878 -9.91417 -1.02242 -1.00971 -0.94154 -0.92873 -0.88906 -0.79337 -0.78907 -0.72420 -0.70468 -0.69354 -0.68720 -0.64840 -0.61387 -0.58195 -0.56463 -0.55962 -0.53826 -0.52496 -0.51152 -0.48678 -0.47547 -0.46812 -0.44632 -0.42307 -0.42086 -0.41571 -0.40991 -0.40300 -0.39621 -0.39485 -0.38852 -0.38662 -0.38195 -0.37493 -0.35976 -0.34344 -0.33959 -0.33531 -0.33003 -0.31477 -0.31196 -0.31145 -0.28953 -0.27011 -0.26472 -0.24796 -0.24220 -0.23845 -0.23459 -0.22991 -0.21240 -0.08895 -0.05981 -0.05102 -0.05025 -0.02801 0.01666 0.04250 0.04332 0.05398 0.08358 0.08650 0.09119 0.10045 0.10503 0.12072 0.12842 0.13144 0.13964 0.14162 0.14835 0.15291 0.15404 0.15486 0.16556 0.17531 0.18201 0.20195 0.20386 0.21018 0.21925 0.22431 0.23518 0.24094 0.25259 0.25528 0.26321 0.27129 0.27772 0.28397 0.28786 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85927 0.95187 0.89623 0.96363 1.16080 1.28452 0.18066 0.39850 0.47918 1.13252 0.85918 0.97432 0.85679 1.28494 1.03483 1.06355 0.43248 0.22232 0.40471 1.13236 0.85938 0.95239 0.89327 1.04294 1.12998 1.27183 0.26688 0.37139 0.52277 1.13253 0.85916 0.97502 0.85698 1.22224 1.12521 1.02692 0.36929 0.30731 0.38369 1.15908 0.83118 0.82104 0.73952 0.97040 0.98591 1.18098 0.12930 0.16811 0.47386 1.17437 0.81398 0.75567 0.39060 0.86616 0.80630 0.91998 -0.07385 0.10140 -0.22788 1.17441 0.81408 0.74481 0.70570 0.76944 0.83043 0.99220 0.04260 0.09645 0.25035 1.17443 0.81409 0.76999 0.30532 0.80940 0.96257 0.78835 -0.09683 -0.21508 0.19585 1.17433 0.81411 0.74622 0.55467 0.92610 0.91016 0.79687 0.13681 0.11621 0.26323 1.17433 0.81407 0.74926 0.55695 0.92636 0.93369 0.77255 0.03973 0.13692 0.24054 1.17431 0.81401 0.75283 0.43683 0.88075 0.92746 0.81734 -0.07539 -0.23521 0.24273 1.17441 0.81405 0.75502 0.55096 0.87856 0.79664 0.92954 0.11982 0.20494 0.15988 1.17441 0.81405 0.75502 0.55098 0.87855 0.79663 0.92956 0.11976 0.20490 0.16000 1.17441 0.81401 0.75573 0.55949 0.92703 0.94578 0.73051 0.07561 0.13877 0.21451 1.17441 0.81397 0.75444 0.58303 0.93115 0.94572 0.72482 0.03786 0.13462 0.22162 1.17442 0.81415 0.75645 0.51764 0.87494 0.79498 0.93356 0.07689 0.18630 0.09472 1.17442 0.81415 0.75645 0.51764 0.87495 0.79499 0.93355 0.07696 0.18635 0.09460 1.17450 0.81432 0.80103 0.14116 0.81995 0.86477 0.78716 0.08751 0.08672 0.15370 1.17443 0.81417 0.75733 0.53166 0.89052 0.79718 0.91031 0.17004 0.21656 -0.03232 1.17464 0.81386 0.80641 0.23625 0.92133 0.79261 0.72636 0.14247 0.10026 0.18109 0.51200 0.25186 0.51200 0.25187 0.51447 0.25526 0.50600 0.19022 0.51538 0.24913 0.51538 0.24913 0.51018 0.21785 0.51116 0.21446 0.48855 0.17456 0.51561 0.25398 0.51561 0.25398 0.51547 0.25193 0.47291 0.14402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.307073 -0.265643 -0.443215 -0.258342 -0.459381 0.473257 -0.420472 0.491904 -0.438709 -0.344403 0.264337 -0.383838 -0.383879 -0.335840 -0.321630 -0.224057 -0.224053 0.269191 -0.229881 0.104698 0.236136 0.236125 0.230276 0.303780 0.235495 0.235490 0.271974 0.274377 0.336888 0.230410 0.230410 0.232601 0.383065 0.00000 1.66081819e+00 -3.29868137e-01 6.90566646e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2214 -0.8384 0.0002 4.3038 -109.4745 -117.5471 -111.2830 -14.3015 0.0077 0.0027 3.2937 -4.7789 1.4852 -14.3015 0.0077 0.0027 110.8924 -17.4815 -0.0235 2.5923 66.0153 -0.0611 34.5810 0.1018 0.0017 -0.0110 -12605.2282 -795.3117 -346.6755 -1225.2595 0.6595 36.1320 0.1888 0.1988 0.2001 -2545.0479 -2209.4671 -201.6357 0.2065 0.0729 -1.7516 0 -933.9113028 5.359E-9 8.983E-5 2.4487879,-3.5529982,1.1042103,-10.6327982,0.0056895,0.001987 C01 [X(C15H13N1O4)] 1.6608182 -0.3298681 0.0000691 @ -0.000373808 -0.000125834 -0.000027669 -0.000005777 -0.000097363 -0.000040792 -0.000061850 -0.000207340 0.000001574 -0.000033566 -0.000041651 0.000001961 0.000360596 -0.000068776 -0.000025681 -0.000093832 -0.000065344 -0.000000436 0.000288918 0.000226420 -0.000005996 -0.000235108 0.000024297 -0.000007574 0.000116742 -0.000038297 -0.000000245 0.000006965 0.000038755 -0.000000561 -0.000128659 -0.000186278 0.000001218 -0.000030228 0.000016418 0.000051836 -0.000029584 0.000015571 -0.000052061 0.000028238 0.000054676 0.000001849 0.000079934 0.000110182 0.000000998 0.000002447 0.000015965 0.000014438 0.000001819 0.000016631 -0.000015042 0.000167370 0.000109058 0.000106038 0.000016019 -0.000048723 0.000000406 0.000054985 0.000266813 -0.000005325 -0.000053198 -0.000017358 0.000009769 -0.000049646 -0.000014848 -0.000008172 -0.000002224 0.000007592 -0.000000439 0.000022272 -0.000012751 0.000000199 0.000000985 -0.000007266 -0.000001387 0.000000850 -0.000007353 0.000001535 -0.000016939 0.000001254 -0.000000039 -0.000002197 -0.000030682 0.000000059 -0.000064146 -0.000001328 -0.000000572 0.000000637 0.000003116 0.000006711 0.000000678 0.000003135 -0.000006706 0.000004463 0.000012378 0.000000071 0.000026844 0.000048929 0.000000034 258.16479999999984 AuxInfo=1/0/N:19,16,17,12,13,14,15,9,10,7,6,11,8,20,18,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33OO1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s8;s8;;s6;s6;s9s11;s10s11;s12;s13;s1s2s5;s16s17;s3s4s11;s7;s7;s9;s10;s12;s13;s14;s15;s5;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000220171 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:19,16,17,12,13,14,15,9,10,7,6,11,8,20,18,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33OO1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s8;s8;;s6;s6;s9s11;s10s11;s12;s13;s1s2s5;s16s17;s3s4s11;s7;s7;s9;s10;s12;s13;s14;s15;s5;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4443.inp" -scrdir="/scratch/" chk=000220171-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 000220171 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000090 0.005321 0.001546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.227702e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.7969200851 226 532 226 71 71 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,16,17,12,13,14,15,9,10,7,6,11,8,20,18,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33OO1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s8;s8;;s6;s6;s9s11;s10s11;s12;s13;s1s2s5;s16s17;s3s4s11;s7;s7;s9;s10;s12;s13;s14;s15;s5;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357994 0.000000 8.554231 7.049912 0.000000 8.765599 7.829778 2.323039 0.000000 2.255426 2.377675 6.447436 6.513483 0.000000 2.428997 4.246698 10.948380 11.189123 4.675641 0.000000 1.503578 2.768223 9.637373 10.072853 3.641949 1.507948 0.000000 3.637410 3.032469 5.053639 5.138703 1.414232 6.066180 4.941677 0.000000 4.634794 4.432296 4.851814 4.304531 2.424115 7.007479 6.062112 1.424666 0.000000 4.399406 2.954103 4.192703 4.898807 2.492514 6.765523 5.445966 1.422654 2.463055 0.000000 6.463017 5.388992 2.404537 2.442152 4.248849 8.891094 7.701643 2.835976 2.447354 2.459123 0.000000 3.275769 5.106276 11.654511 11.815517 5.390453 1.417719 2.540096 6.767256 7.621760 7.519960 9.568478 0.000000 3.275885 5.106281 11.655117 11.816283 5.390776 1.417718 2.540088 6.767726 7.622409 7.520342 9.569111 2.443815 0.000000 5.965750 5.426806 3.711233 2.903766 3.716805 8.366067 7.348190 2.451225 1.401794 2.838023 1.420378 8.984003 8.984710 0.000000 5.785080 4.309398 2.786706 3.713624 3.758000 8.166326 6.851673 2.442241 2.820280 1.406062 1.418818 8.899236 8.899721 2.449465 0.000000 4.504777 6.476616 12.932179 12.959972 6.576904 2.457869 3.839696 7.970706 8.706236 8.819805 10.778521 1.412514 2.824433 10.090839 10.189780 0.000000 4.504864 6.476623 12.932728 12.960674 6.577172 2.457872 3.839693 7.971108 8.706806 8.820134 10.779086 2.824438 1.412515 10.091471 10.190206 2.447910 0.000000 1.406223 1.255108 7.229949 7.630329 1.390959 3.721798 2.450430 2.520095 3.758015 3.043731 5.251236 4.548554 4.548521 4.961222 4.445580 5.847420 5.847396 0.000000 5.009716 7.065273 13.528527 13.498404 7.098490 2.840507 4.348454 8.511307 9.203033 9.405171 11.337785 2.448293 2.448291 10.603450 10.779891 1.414508 1.414508 6.401105 0.000000 7.942873 6.782246 1.407804 1.257037 5.727866 10.370521 9.167757 4.315883 3.784603 3.828175 1.480438 11.038381 11.039067 2.490593 2.541411 12.246949 12.247571 6.718057 12.811154 0.000000 2.119631 2.695306 9.596465 10.177993 3.950436 2.184170 1.104290 5.131976 6.329202 5.463060 7.782796 2.714259 3.427377 7.548300 6.842477 4.105334 4.608778 2.688153 4.880065 9.220732 0.000000 2.119622 2.695278 9.596901 10.178502 3.950604 2.184165 1.104289 5.132286 6.329607 5.463343 7.783235 3.427422 2.714188 7.548758 6.842836 4.608804 4.105283 2.687994 4.880053 9.221206 1.792304 0.000000 4.591662 4.932596 5.830142 4.969476 2.636010 6.820061 6.085781 2.188029 1.097003 3.456263 3.441283 7.357142 7.357846 2.168330 3.917279 8.314751 8.315376 4.024792 8.756559 4.658097 6.456089 6.456493 0.000000 4.158652 2.235343 4.839776 5.859970 2.741294 6.371141 4.946754 2.179277 3.449924 1.091499 3.452123 7.167450 7.167659 3.929469 2.179359 8.521988 8.522167 2.753203 9.126754 4.717771 4.857242 4.857401 4.354945 0.000000 3.364541 4.920454 11.310740 11.528372 5.277139 2.178242 2.744482 6.573678 7.451315 7.252946 9.289800 1.096774 3.437553 8.764761 8.598449 2.178128 3.921211 4.443982 3.441798 10.734219 2.505672 3.750016 7.253153 6.886310 0.000000 3.364741 4.920465 11.311850 11.529768 5.277726 2.178241 2.744469 6.574538 7.452494 7.253652 9.290959 3.437553 1.096774 8.766048 8.599342 3.921207 2.178127 4.443920 3.441795 10.735473 3.749935 2.505544 7.254421 6.886697 4.343150 0.000000 6.807510 6.467860 4.055462 2.572379 4.600273 9.160279 8.239753 3.450310 2.177683 3.932528 2.170830 9.728440 9.729232 1.094671 3.435270 10.759644 10.760362 5.912807 11.242185 2.671373 8.481355 8.481851 2.511898 5.024012 9.526130 9.527566 0.000000 6.521488 4.749407 2.420263 4.015535 4.655240 8.831077 7.440292 3.436035 3.913733 2.169685 2.171244 9.584944 9.585371 3.436212 1.093525 10.918473 10.918850 5.132315 11.530221 2.759294 7.342097 7.342426 5.010736 2.514132 9.249627 9.250413 4.330444 0.000000 2.275718 3.221987 7.099513 6.858714 1.022960 4.509864 3.777896 2.094078 2.565675 3.390501 4.779387 5.131055 5.131469 3.963949 4.536037 6.176732 6.177077 2.040537 6.640282 6.225901 4.230225 4.230413 2.328151 3.752078 5.103173 5.103911 4.668283 5.509047 0.000000 5.319081 7.237340 13.553823 13.537258 7.284035 3.448639 4.716075 8.643169 9.325702 9.503144 11.402517 2.177409 3.919934 10.691832 10.847530 1.095507 3.441326 6.611832 2.179936 12.852780 4.807210 5.558905 8.903137 9.227295 2.506987 5.016706 11.325763 11.579831 6.858575 0.000000 5.319208 7.237348 13.554750 13.538448 7.284461 3.448641 4.716068 8.643824 9.326644 9.503683 11.403462 3.919938 2.177411 10.692888 10.848238 3.441326 1.095506 6.611791 2.179937 12.853829 5.558859 4.807136 8.904173 9.227585 5.016710 2.506986 11.326972 11.580460 6.859126 4.347622 0.000000 6.068245 8.156860 14.550722 14.441270 8.106919 3.936266 5.444214 9.514452 10.137329 10.452377 12.327947 3.441553 3.441552 11.539038 11.816956 2.180698 2.180698 7.467171 1.095762 13.794767 5.955861 5.955850 9.625813 10.202697 4.347245 4.347243 12.129380 12.588746 7.588738 2.512087 2.512089 0.000000 9.530149 8.043993 0.994473 2.376199 7.399976 11.930912 10.628243 5.996134 5.680313 5.182480 3.254048 12.627383 12.628025 4.441603 3.776577 13.896346 13.896931 8.215344 14.491917 1.962868 10.586758 10.587214 6.602275 5.831105 12.275383 12.276555 4.591636 3.385726 8.014406 14.506688 14.507680 15.506869 0.000000 C15H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,16,17,12,13,14,15,9,10,7,6,11,8,20,18,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33OO1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s8;s8;;s6;s6;s9s11;s10s11;s12;s13;s1s2s5;s16s17;s3s4s11;s7;s7;s9;s10;s12;s13;s14;s15;s5;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4047906 0.0922277 0.0893753 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= 10731 NPrTT= 55737 LenC2= 8369 LenP2D= 26807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.97D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -933.527383663121 -933.368493567803 0.158890095318 -933.758147010589 -0.389653442786 -933.763560469157 -0.005413458568 -933.843739217246 -0.080178748088 -933.909755543201 -0.066016325955 -933.910842037320 -0.001086494119 -933.911227425814 -0.000385388495 -933.911295827441 -0.000068401627 -933.911301972658 -0.000006145217 -933.911303064036 -0.000001091377 -933.911302763843 0.000000300192 -933.911303495289 -0.000000731446 -933.911303572348 -0.000000077059 -933.911303632497 -0.000000060149 -933.911303634819 -0.000000002322 -933.911303634968 -0.000000000149 -933.911303634987 -0.000000000019 -933.911303634997 -0.000000000010 -933.911303635 19 9.294533641627e+02 -4.844167583127e+03 1.649005995244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858148. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 6.78D+02 2.00D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.93D+02 2.91D+00. 99 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 9.46D-01 1.32D-01. 99 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 7.92D-04 3.39D-03. 84 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.83D-07 5.60D-05. 18 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 7.18D-12 3.44D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.38D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.788 -13.155 152.393 -0.025 -0.004 117.292 512.663 -26.376 335.663 -0.064 0.001 219.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1871.500S Wed Dec 6 06:56:30 2017 -18.81309 -18.80559 -18.76569 -18.75965 -14.06238 -10.06325 -10.03314 -9.97704 -9.96791 -9.92912 -9.92794 -9.92478 -9.92369 -9.92102 -9.91977 -9.91963 -9.91959 -9.91883 -9.91878 -9.91417 -1.02242 -1.00971 -0.94154 -0.92873 -0.88906 -0.79337 -0.78907 -0.72420 -0.70468 -0.69354 -0.68720 -0.64840 -0.61387 -0.58195 -0.56463 -0.55962 -0.53826 -0.52496 -0.51152 -0.48678 -0.47547 -0.46812 -0.44632 -0.42307 -0.42086 -0.41571 -0.40991 -0.40300 -0.39621 -0.39485 -0.38852 -0.38662 -0.38195 -0.37493 -0.35976 -0.34344 -0.33959 -0.33531 -0.33003 -0.31477 -0.31196 -0.31145 -0.28953 -0.27011 -0.26472 -0.24796 -0.24220 -0.23845 -0.23459 -0.22991 -0.21240 -0.08895 -0.05981 -0.05102 -0.05025 -0.02801 0.01666 0.04250 0.04332 0.05398 0.08358 0.08650 0.09119 0.10045 0.10503 0.12072 0.12842 0.13144 0.13964 0.14162 0.14835 0.15291 0.15404 0.15486 0.16556 0.17531 0.18201 0.20195 0.20386 0.21018 0.21925 0.22431 0.23518 0.24094 0.25259 0.25528 0.26321 0.27129 0.27771 0.28397 0.28786 0.29121 0.29938 0.30465 0.30970 0.32098 0.32140 0.32879 0.33729 0.34303 0.34516 0.35366 0.35850 0.36179 0.36197 0.37009 0.37657 0.38148 0.38597 0.39097 0.39491 0.40534 0.40989 0.41237 0.41831 0.42268 0.42497 0.42743 0.43312 0.45674 0.46308 0.48174 0.48739 0.49305 0.50418 0.50905 0.52416 0.53867 0.57291 0.59743 0.59880 0.60908 0.61451 0.61459 0.61849 0.64057 0.64984 0.65133 0.65251 0.66143 0.67623 0.70343 0.70829 0.73733 0.74376 0.78582 0.79202 0.79360 0.80980 0.82784 0.83406 0.83579 0.85700 0.86464 0.89257 0.90437 0.91208 0.91947 0.93911 0.95871 0.96101 0.96899 0.97448 0.98577 1.01909 1.04519 1.07909 1.08234 1.09256 1.10636 1.15277 1.17363 1.18200 1.20014 1.26725 1.28911 1.30891 1.31718 1.36004 1.41790 1.45859 1.49241 1.58095 1.66972 1.72362 1.72840 22.25026 22.30779 22.36889 22.47218 22.50787 22.54008 22.56183 22.56486 22.58462 22.63900 22.64599 22.65475 22.71294 22.76451 22.76612 31.47796 41.46370 41.50307 41.52544 41.54808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.307075 -0.265638 -0.443213 -0.258341 -0.459382 0.473256 -0.420471 0.491893 -0.438718 -0.344375 0.264329 -0.383837 -0.383877 -0.335833 -0.321630 -0.224057 -0.224054 0.269180 -0.229877 0.104697 0.236136 0.236126 0.230277 0.303777 0.235493 0.235488 0.271973 0.274377 0.336890 0.230409 0.230410 0.232599 0.383065 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 16 17 18 19 20 O O O O N C C C C C C C C C C C C C C C -0.307075 -0.265638 -0.060148 -0.258341 -0.122492 0.473256 0.051791 0.491893 -0.208441 -0.040598 0.264329 -0.148344 -0.148388 -0.063860 -0.047253 0.006353 0.006356 0.269180 0.002723 0.104697 0.00000 1.66243604e+00 -3.21635083e-01 -1.73762582e-04 3.23787603e+02 -1.31547896e+01 1.52393465e+02 -2.46109839e-02 -4.29017305e-03 1.17292051e+02 -13.5416 -4.3744 -4.0614 0.0003 0.0007 0.0009 9.1571 13.8743 36.7040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.8760 13.2305 36.7028 37.8829 59.8259 85.7612 92.7404 103.2347 161.5098 173.2015 190.3731 244.5521 298.5580 300.4936 321.0892 350.3263 402.9581 413.0958 419.1979 485.0871 503.8243 506.4409 560.0052 587.1401 590.9686 617.4707 627.5089 652.4117 687.3004 694.7176 704.6909 704.6937 729.7052 760.3685 763.1799 827.8405 835.9504 842.5083 854.3498 877.3689 893.8395 934.9082 949.2085 978.3252 981.8872 984.6451 991.1522 997.6766 998.6889 1004.8573 1021.9503 1027.4702 1089.0849 1125.8642 1152.2571 1153.4522 1173.9206 1188.4998 1193.1597 1197.4331 1228.9435 1267.0020 1312.6957 1324.2294 1326.1900 1350.2721 1381.3632 1386.6773 1427.7014 1440.9134 1475.1504 1487.6935 1494.0652 1517.5511 1586.7797 1596.9367 1617.6627 1622.5737 1640.5585 1662.0972 3014.9910 3079.5875 3123.1564 3124.1354 3124.7606 3137.1741 3150.2496 3164.2835 3166.2480 3170.7909 3193.6653 3532.9005 3535.4940 4.2726 4.4906 6.4374 5.9642 11.3501 5.6448 6.4825 5.6795 6.2026 7.3859 6.1126 8.2235 4.9527 6.4174 2.2272 6.6540 2.7961 2.9610 5.8360 5.7269 2.6651 4.3993 5.2212 1.2189 5.0887 6.3373 7.0332 1.4257 3.6452 4.3325 2.3479 3.7655 3.3292 4.4788 2.4484 4.9605 4.2560 1.3830 1.2467 1.5255 4.2397 1.7374 1.6171 1.3925 1.3657 10.3034 6.2139 4.5545 1.3305 1.3360 2.7924 2.1863 1.5130 1.3372 2.3174 2.0686 1.0537 1.1207 1.0894 1.1834 2.3724 1.9640 1.4342 2.9856 1.2734 1.4623 4.4070 8.7746 4.3393 2.1956 1.1071 2.3925 2.0730 3.1929 5.0756 6.1482 6.1936 6.0316 8.5215 8.3247 1.0576 1.1081 1.0856 1.0898 1.0885 1.0918 1.0963 1.0951 1.1017 1.0904 1.0960 1.0642 1.0761 0.0003 0.0005 0.0051 0.0050 0.0239 0.0245 0.0328 0.0357 0.0953 0.1305 0.1305 0.2898 0.2601 0.3414 0.1353 0.4811 0.2675 0.2977 0.6042 0.7940 0.3986 0.6648 0.9647 0.2476 1.0471 1.4236 1.6317 0.3575 1.0145 1.2320 0.6870 1.1017 1.0444 1.5257 0.8402 2.0029 1.7523 0.5784 0.5361 0.6919 1.9957 0.8947 0.8584 0.7853 0.7758 5.8856 3.5966 2.6710 0.7819 0.7948 1.7183 1.3599 1.0573 0.9986 1.8128 1.6215 0.8556 0.9327 0.9138 0.9997 2.1111 1.8575 1.4561 3.0847 1.3195 1.5709 4.9546 9.9410 5.2113 2.6858 1.4195 3.1198 2.7264 4.3323 7.5295 9.2379 9.5493 9.3561 13.5130 13.5497 5.6645 6.1917 6.2389 6.2670 6.2622 6.3311 6.4100 6.4603 6.5071 6.4590 6.5865 7.8258 7.9251 0.0319 0.1698 0.0238 0.1386 5.4164 0.0151 0.3924 0.7817 5.0553 6.0528 0.5006 13.9592 0.1313 0.3551 1.2033 2.5519 0.0009 0.4615 28.5169 12.3027 59.1390 3.4321 5.0125 74.2628 55.5252 0.1016 0.3549 24.3917 82.3894 14.5002 38.5395 41.5862 34.7885 26.1457 52.0945 1.8553 45.6927 28.2854 0.0739 56.7933 13.3026 2.5808 1.8319 0.0015 0.2161 478.9976 0.5146 133.1661 0.1970 0.4625 305.5390 0.5480 7.4167 32.3637 809.3645 60.2353 0.0014 1.9138 1.1488 7.6999 11.5421 0.7819 81.9622 148.7542 0.2442 65.6820 101.2765 0.4917 31.3480 9.5491 25.8801 8.4887 277.5220 597.3254 28.3469 0.6960 1.0116 346.1994 293.4912 170.1156 21.5766 12.2553 5.8124 12.9066 2.6220 13.4504 37.4958 3.7885 21.5676 0.7748 2.1894 56.3296 32.6720 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.16 0.11 0.00 -0.16 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.17 0.11 -0.09 -0.17 -0.11 -0.09 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.07 0.04 -0.06 0.20 -0.04 0.06 0.20 0.00 0.00 0.06 0.00 0.00 0.00 0.29 0.20 0.04 -0.29 -0.20 0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.29 0.20 -0.13 -0.29 -0.20 -0.13 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 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