Gaussian 09 GINC-KIMIK2023 CBGUSER 000265146 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:6,7,9,14,12,13,10,11,4,3,8,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s2;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4961.inp" -scrdir="/scratch/" chk=000265146.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 000265146 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 16 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 5 5 8 9 4 6 7 15 5 16 17 18 19 20 21 22 23 10 11 24 25 26 12 27 13 28 14 29 14 30 31 1.2173 1.4213 1.4436 1.4836 1.5491 1.5309 1.5306 1.1206 1.5134 1.1099 1.1099 1.0929 1.0947 1.1019 1.093 1.1024 1.0945 1.408 1.4081 1.1036 1.1046 1.1028 1.3948 1.0923 1.3967 1.0864 1.3993 1.0898 1.3975 1.0893 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 5 5 8 4 4 4 6 6 7 3 3 3 5 5 16 1 1 2 3 3 3 18 18 19 3 3 3 21 21 22 2 2 10 2 2 2 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 6 7 15 7 15 15 5 16 17 16 17 17 2 4 4 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 121.8762 121.2609 116.7835 111.1417 111.1399 106.4758 111.1152 108.3883 108.392 114.0664 108.61 108.6117 109.317 109.6425 106.2999 119.0219 125.1649 115.8132 112.1566 111.3493 110.7218 107.8062 107.5991 106.9781 112.1523 110.7423 111.3997 107.5002 107.8203 106.9922 120.101 119.8054 120.0916 110.7551 110.9047 111.3979 106.4969 108.9331 108.1883 119.5167 120.1671 120.2966 119.4875 120.8888 119.6144 120.6222 119.4794 119.8984 120.6029 119.4939 119.902 119.6707 120.1216 120.2064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 5 5 9 9 5 5 5 8 8 8 6 6 6 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 3 3 16 16 17 17 2 2 11 11 2 2 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 1 4 1 4 10 11 10 11 24 25 26 24 25 26 5 16 17 5 16 17 5 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 -5.3867 174.6045 177.9567 -2.0521 40.4491 -140.0626 -142.7522 36.7361 -44.6883 -162.7107 76.7224 138.4918 20.4694 -100.0974 -62.0328 175.7814 60.5743 62.2749 -59.9109 -175.118 -179.8771 57.9371 -57.2701 -56.4491 -177.358 63.7556 179.2292 58.3203 -60.5661 60.2299 -60.679 -179.5655 56.876 -63.2141 177.8357 -178.8013 61.1086 -57.8416 -59.8042 -179.8943 61.1555 -0.6794 179.33 121.1175 -58.8731 -122.7214 57.288 178.8683 -2.7353 -0.6185 177.7779 -178.5121 2.6001 0.9763 -177.9115 -0.2252 179.7435 -178.6195 1.3492 -0.4962 179.9026 178.4059 -1.1952 0.7052 -179.7149 -179.2634 0.3165 -0.3399 -179.9194 179.2596 -0.3199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6509 LenP2D= 21763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.40D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00341 0.00360 0.00457 0.00958 0.01025 0.01084 0.01406 0.01851 0.02021 0.02056 0.02092 0.02106 0.02112 0.02124 0.02131 0.02134 0.03627 0.03808 0.04032 0.04876 0.04951 0.05437 0.05532 0.05575 0.05616 0.05651 0.07018 0.07408 0.09839 0.12594 0.15466 0.15741 0.15964 0.15999 0.16000 0.16000 0.16000 0.16003 0.16006 0.16008 0.16017 0.16038 0.16100 0.16220 0.17517 0.19381 0.21646 0.21978 0.22774 0.23913 0.24605 0.24914 0.26369 0.28808 0.29444 0.29842 0.30959 0.31612 0.32480 0.32718 0.32999 0.33134 0.33239 0.33383 0.33651 0.34038 0.34305 0.34313 0.34463 0.34511 0.34733 0.34845 0.34987 0.35182 0.35322 0.36599 0.38022 0.40469 0.41428 0.43683 0.45098 0.45602 0.46073 0.51800 0.55660 0.80069 RFO step: Lambda=-5.40291621D-07. 1 2 3 0.00173503 0.00000149 0.00000000 0.00000095 0.00000012 0.00000012 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 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 A54 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 2.39517 2.67383 2.73319 2.80009 2.93614 2.92555 2.92517 2.10118 2.90869 2.09541 2.09945 2.09290 2.09038 2.08292 2.09269 2.08375 2.08992 2.68497 2.68495 2.07932 2.08140 2.09381 2.66610 2.06037 2.66779 2.06947 2.67270 2.07079 2.66945 2.07091 2.06995 2.12635 2.11197 2.04080 1.96783 1.96007 1.82989 1.94779 1.87418 1.87559 2.01988 1.89617 1.89365 1.90336 1.89186 1.85174 2.12379 2.13604 2.02335 1.94317 1.92628 1.92649 1.87978 1.89212 1.89455 1.94394 1.92699 1.92668 1.89236 1.88028 1.89205 2.12365 2.08096 2.07824 1.92909 1.90166 1.96443 1.88039 1.89110 1.89506 2.09303 2.09013 2.09994 2.10337 2.09916 2.08045 2.11151 2.07787 2.09380 2.10110 2.08405 2.09800 2.07911 2.10241 2.10166 -0.06579 3.07070 -3.10760 0.02890 0.67937 -2.49059 -2.55814 0.55508 -0.67232 -2.73536 1.44482 2.56435 0.50130 -1.60170 -1.15192 2.98402 0.97821 1.06670 -1.08055 -3.08636 3.09788 0.95063 -1.05518 -0.94043 -3.02705 1.16184 3.11764 1.03103 -1.06327 1.06642 -1.02019 -3.11449 0.93584 -1.16758 3.02384 -3.11806 1.06170 -1.03006 -1.06769 3.11207 1.02031 0.12806 -3.00839 2.27152 -0.86494 -2.00302 1.14371 3.11243 -0.04302 -0.00083 3.12690 -3.10876 0.05494 0.00521 -3.11427 -0.00309 -3.13989 -3.13075 0.01564 -0.00572 -3.13772 3.11400 -0.01800 0.00263 -3.14044 3.13938 -0.00369 0.00177 -3.13834 3.13370 -0.00641 0.00002 -0.00013 -0.00012 -0.00004 0.00006 0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00009 0.00001 0.00002 -0.00002 0.00001 -0.00008 0.00003 -0.00011 -0.00002 -0.00011 -0.00001 -0.00003 -0.00003 -0.00004 -0.00013 -0.00013 0.00026 -0.00005 0.00006 0.00000 0.00002 0.00000 -0.00004 0.00012 -0.00001 -0.00002 -0.00005 -0.00005 0.00001 -0.00014 0.00015 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00009 0.00013 -0.00005 -0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00011 0.00001 0.00002 0.00005 0.00001 0.00007 -0.00008 0.00010 0.00002 0.00001 0.00007 0.00004 0.00001 0.00005 0.00001 0.00006 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00005 0.00003 0.00005 0.00003 0.00009 0.00002 0.00005 0.00003 0.00003 -0.00027 0.00006 0.00021 0.00012 0.00009 -0.00017 0.00004 -0.00008 -0.00004 0.00024 -0.00004 0.00000 -0.00017 0.00006 -0.00012 -0.00015 0.00031 -0.00016 0.00000 -0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00019 0.00013 0.00007 0.00001 -0.00008 0.00002 0.00006 -0.00004 0.00003 -0.00002 -0.00005 0.00006 -0.00003 -0.00001 0.00004 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00001 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0.00015 -0.00007 -0.00012 0.00018 -0.00005 0.00004 0.00004 -0.00009 0.00008 -0.00002 -0.00009 0.00014 -0.00018 0.00019 -0.00007 0.00002 0.00023 0.00014 -0.00037 -0.00021 0.00035 0.00000 -0.00007 -0.00014 0.00007 0.00012 0.00007 -0.00018 0.00020 0.00014 -0.00034 0.00020 -0.00026 0.00006 0.00007 -0.00013 0.00007 -0.00022 0.00006 0.00015 -0.00007 -0.00026 -0.00007 -0.00025 -0.00195 -0.00167 -0.00201 -0.00172 0.00213 0.00212 0.00180 0.00215 0.00215 0.00183 0.00040 0.00046 0.00023 0.00068 0.00074 0.00052 0.00061 0.00067 0.00044 0.00031 0.00043 0.00040 -0.00002 0.00010 0.00007 0.00014 0.00027 0.00024 0.00044 0.00017 0.00017 0.00045 0.00018 0.00019 0.00036 0.00009 0.00009 -0.00174 -0.00156 -0.00164 -0.00146 -0.00151 -0.00133 0.00012 0.00015 -0.00018 -0.00014 -0.00022 0.00000 0.00006 0.00029 0.00004 0.00001 0.00000 -0.00003 0.00019 -0.00004 -0.00003 -0.00025 0.00022 -0.00009 0.00024 -0.00007 -0.00033 -0.00002 -0.00010 0.00020 0.00005 0.00001 -0.00021 -0.00013 0.00014 0.00004 -0.00009 0.00008 0.00003 0.00008 -0.00012 -0.00006 -0.00002 -0.00005 -0.00005 -0.00008 -0.00004 -0.00005 0.00015 0.00001 -0.00006 0.00003 -0.00009 0.00002 -0.00016 -0.00003 -0.00018 -0.00001 -0.00001 -0.00004 -0.00005 -0.00024 -0.00045 0.00069 -0.00017 0.00038 -0.00014 0.00024 -0.00015 -0.00024 0.00012 0.00017 -0.00012 -0.00027 0.00007 0.00003 -0.00021 0.00019 0.00002 -0.00005 0.00000 0.00003 -0.00007 0.00012 -0.00003 -0.00009 0.00010 -0.00016 0.00018 -0.00006 0.00004 0.00004 0.00027 -0.00030 -0.00020 0.00027 0.00003 -0.00001 -0.00017 0.00009 0.00010 0.00002 -0.00012 0.00017 0.00013 -0.00030 0.00016 -0.00023 0.00007 0.00004 -0.00011 0.00007 -0.00017 0.00005 0.00012 0.00048 -0.00035 0.00046 -0.00036 -0.00224 -0.00152 -0.00229 -0.00157 0.00180 0.00176 0.00145 0.00183 0.00180 0.00149 0.00033 0.00047 0.00041 0.00085 0.00099 0.00093 0.00068 0.00082 0.00075 0.00047 0.00060 0.00061 -0.00011 0.00001 0.00002 0.00013 0.00025 0.00027 0.00030 0.00006 0.00005 0.00058 0.00035 0.00034 0.00040 0.00016 0.00015 -0.00148 -0.00065 -0.00139 -0.00056 -0.00146 -0.00063 0.00035 0.00034 -0.00037 -0.00038 -0.00039 -0.00017 0.00032 0.00054 0.00010 0.00005 0.00011 0.00006 0.00002 -0.00006 -0.00019 -0.00027 0.00024 -0.00009 0.00028 -0.00005 -0.00030 0.00003 -0.00022 0.00011 2.39522 2.67384 2.73298 2.79996 2.93627 2.92558 2.92508 2.10126 2.90873 2.09549 2.09933 2.09284 2.09036 2.08287 2.09264 2.08367 2.08988 2.68492 2.68510 2.07933 2.08134 2.09384 2.66602 2.06039 2.66763 2.06944 2.67252 2.07079 2.66944 2.07087 2.06990 2.12611 2.11152 2.04148 1.96766 1.96045 1.82975 1.94803 1.87404 1.87535 2.01999 1.89633 1.89353 1.90309 1.89192 1.85177 2.12357 2.13622 2.02337 1.94312 1.92627 1.92652 1.87971 1.89224 1.89452 1.94385 1.92709 1.92651 1.89254 1.88021 1.89209 2.12369 2.08123 2.07794 1.92889 1.90193 1.96446 1.88038 1.89093 1.89515 2.09313 2.09014 2.09983 2.10353 2.09929 2.08015 2.11167 2.07764 2.09387 2.10115 2.08393 2.09807 2.07893 2.10246 2.10179 -0.06531 3.07036 -3.10713 0.02854 0.67712 -2.49212 -2.56043 0.55351 -0.67052 -2.73360 1.44627 2.56618 0.50310 -1.60021 -1.15158 2.98450 0.97863 1.06755 -1.07956 -3.08543 3.09855 0.95145 -1.05443 -0.93996 -3.02645 1.16245 3.11753 1.03104 -1.06325 1.06655 -1.01994 -3.11423 0.93613 -1.16752 3.02389 -3.11748 1.06205 -1.02972 -1.06729 3.11224 1.02046 0.12658 -3.00904 2.27013 -0.86550 -2.00448 1.14308 3.11279 -0.04267 -0.00120 3.12652 -3.10914 0.05477 0.00553 -3.11374 -0.00300 -3.13984 -3.13064 0.01570 -0.00571 -3.13778 3.11380 -0.01827 0.00287 -3.14053 3.13967 -0.00374 0.00148 -3.13830 3.13348 -0.00630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000046 0.006328 0.001735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.966871e-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 1 2 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 5 5 8 9 4 6 7 15 5 16 17 18 19 20 21 22 23 10 11 24 25 26 12 27 13 28 14 29 14 30 31 1.2675 1.4149 1.4463 1.4817 1.5537 1.5481 1.5479 1.1119 1.5392 1.1088 1.111 1.1075 1.1062 1.1022 1.1074 1.1027 1.1059 1.4208 1.4208 1.1003 1.1014 1.108 1.4108 1.0903 1.4117 1.0951 1.4143 1.0958 1.4126 1.0959 1.0954 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 A54 5 5 8 4 4 4 6 6 7 3 3 3 5 5 16 1 1 2 3 3 3 18 18 19 3 3 3 21 21 22 2 2 10 2 2 2 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 6 7 15 7 15 15 5 16 17 16 17 17 2 4 4 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 121.8312 121.0067 116.9291 112.7481 112.3035 104.8449 111.5999 107.3828 107.4635 115.7305 108.6424 108.498 109.0545 108.3954 106.0968 121.684 122.3859 115.9295 111.3355 110.3675 110.3796 107.7035 108.4105 108.5497 111.3798 110.4083 110.3903 108.4242 107.7318 108.4064 121.6761 119.2301 119.0743 110.5289 108.9573 112.5536 107.7381 108.3521 108.5788 119.922 119.7554 120.3179 120.514 120.273 119.2011 120.9805 119.0532 119.9658 120.3844 119.407 120.2063 119.124 120.4595 120.4165 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 8 8 9 9 5 5 9 9 5 5 5 8 8 8 6 6 6 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 3 3 16 16 17 17 2 2 11 11 2 2 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 1 4 1 4 10 11 10 11 24 25 26 24 25 26 5 16 17 5 16 17 5 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 -3.7694 175.9384 -178.0522 1.6556 38.9249 -142.7006 -146.5706 31.8039 -38.521 -156.7248 82.7821 146.9262 28.7225 -91.7706 -65.9999 170.9719 56.0476 61.1173 -61.9108 -176.8352 177.4952 54.4671 -60.4573 -53.8828 -173.437 66.5684 178.6278 59.0735 -60.921 61.1016 -58.4527 -178.4472 53.6194 -66.8977 173.2531 -178.6517 60.8312 -59.0181 -61.1742 178.3087 58.4595 7.3376 -172.368 130.1484 -49.5572 -114.7646 65.5298 178.3294 -2.4646 -0.0476 179.1584 -178.1187 3.148 0.2986 -178.4348 -0.1773 -179.9024 -179.3788 0.8962 -0.3279 -179.7784 178.4189 -1.0316 0.1508 -179.9342 179.8734 -0.2116 0.1017 -179.8134 179.5478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:6,7,9,14,12,13,10,11,4,3,8,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s2;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276156 0.000000 2.876954 3.859609 0.000000 2.427843 2.486730 1.549062 0.000000 1.217341 1.421319 2.569440 1.513404 0.000000 3.017172 4.388005 1.530856 2.540417 3.080114 0.000000 3.011484 4.398188 1.530641 2.540213 3.082353 2.524802 0.000000 2.780998 1.443572 5.072171 3.842517 2.504212 5.432193 5.388749 0.000000 3.630139 1.483572 4.398804 2.852140 2.531723 5.110063 5.146974 2.492994 0.000000 2.760740 2.470840 5.455896 4.496616 3.019044 5.459482 5.722944 1.407984 3.707927 0.000000 4.046166 2.467264 6.187019 4.866779 3.686017 6.726163 6.390822 1.408104 2.925860 2.439929 0.000000 4.012354 3.743221 6.800748 5.870276 4.379283 6.763663 6.943084 2.421348 4.842700 1.394787 2.801201 0.000000 4.980280 3.742385 7.398150 6.158396 4.861664 7.815462 7.502794 2.422712 4.279209 2.801609 1.396665 2.418041 0.000000 4.975011 4.244721 7.669909 6.587633 5.148301 7.839355 7.751757 2.801321 5.078782 2.427302 2.427102 1.399301 1.397463 0.000000 3.966350 4.636324 1.120650 2.154094 3.493539 2.163732 2.163594 5.954698 4.877480 6.455529 6.991593 7.821214 8.268250 8.638470 0.000000 3.135238 2.756059 2.174574 1.109886 2.152561 3.488495 2.768971 4.105250 2.772811 5.011835 4.860258 6.324673 6.209343 6.842640 2.448335 0.000000 3.146967 2.749768 2.174609 1.109903 2.156749 2.774618 3.487913 4.151826 2.724795 4.808691 5.174115 6.194630 6.481118 6.919944 2.443826 1.776293 0.000000 3.565458 4.510802 2.190906 2.784654 3.409766 1.092946 3.489438 5.606724 5.032339 5.649969 6.911458 6.972880 8.021685 8.055473 2.522054 3.782224 2.565758 0.000000 3.884610 5.443364 2.182196 3.501494 4.093022 1.094674 2.775518 6.447967 6.176860 6.397691 7.740649 7.652057 8.798804 8.767917 2.513974 4.330466 3.766887 1.767645 0.000000 2.338211 4.072836 2.179804 2.824973 2.778839 1.101937 2.786800 4.877723 5.062430 4.675493 6.227942 5.904881 7.188729 7.059352 3.091507 3.840016 3.189327 1.771181 1.765517 0.000000 3.563003 4.534040 2.190722 2.787660 3.418949 3.489466 1.093026 5.540930 5.101996 6.089293 6.346760 7.277325 7.497132 7.915429 2.519147 2.562474 3.780982 4.349519 3.783927 3.799729 0.000000 2.327812 4.078007 2.180214 2.820793 2.776495 2.791610 1.102387 4.821936 5.094147 4.984886 5.846505 6.111293 6.831009 6.953905 3.091974 3.174674 3.839500 3.801661 3.138125 2.600181 1.770491 0.000000 3.875492 5.449979 2.182529 3.501731 4.092422 2.772448 1.094533 6.407698 6.208089 6.623906 7.442823 7.809281 8.513509 8.683803 2.517639 3.765095 4.330586 3.783608 2.573214 3.125571 1.767754 1.765927 0.000000 3.913502 2.139922 4.100386 2.621412 2.753553 4.708029 5.130608 3.330751 1.103581 4.340975 3.955987 5.563113 5.270551 5.955930 4.414682 2.696307 2.081612 4.433754 5.763113 4.832204 5.182930 5.250534 6.120672 0.000000 4.402853 2.142562 5.460108 3.922264 3.431432 6.053622 6.212397 2.574050 1.104594 3.766496 2.645222 4.682921 3.846087 4.720061 5.948171 3.873035 3.692817 5.892587 7.138445 5.923361 6.176213 6.083436 7.275996 1.769272 0.000000 4.084717 2.147321 4.530381 3.034373 2.973235 5.520111 5.089170 3.100397 1.102803 4.433850 3.227191 5.506627 4.601518 5.582325 4.889028 2.535200 3.104139 5.565236 6.526513 5.577594 4.810921 5.131364 6.159925 1.795502 1.787951 0.000000 2.258833 2.698612 4.919932 4.187494 2.769179 4.670719 5.259445 2.172830 4.034125 1.092286 3.430218 2.162329 3.893626 3.417337 5.953847 4.906831 4.476750 4.852238 5.556692 3.798859 5.803979 4.519026 6.064511 4.438288 4.277436 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85926 0.96593 0.85026 1.32595 1.06673 1.03264 0.43001 0.20955 0.35860 1.15920 0.83100 0.81428 0.75706 0.95522 0.96502 1.15384 0.09921 0.10995 0.42171 1.17434 0.81416 0.72353 0.56132 0.86141 0.87320 0.87150 0.10336 0.03375 0.02097 1.17425 0.81410 0.72227 0.66601 0.86826 0.90352 0.91525 0.08592 0.16325 0.21438 1.17452 0.81404 0.79071 0.24414 0.88689 0.86425 0.74654 0.03834 0.05623 0.15340 1.17422 0.81432 0.72455 0.69189 0.93594 0.89448 0.89445 0.24153 0.17912 0.18633 1.17421 0.81432 0.72442 0.69296 0.93690 0.92047 0.86793 0.23943 0.22590 0.13897 1.17439 0.81408 0.76433 0.32014 0.81658 0.92836 0.82879 -0.07713 -0.12063 0.11669 1.17425 0.81434 0.73282 0.71875 0.96881 0.78704 0.93273 0.21603 0.09851 0.21142 1.17436 0.81403 0.75610 0.52409 0.93246 0.90799 0.78798 0.09368 0.11012 0.23088 1.17433 0.81407 0.75086 0.52540 0.91178 0.92760 0.80226 0.04712 0.20273 0.22305 1.17439 0.81410 0.75585 0.51924 0.90673 0.92951 0.78588 -0.01001 0.15632 0.20087 1.17438 0.81412 0.75488 0.51322 0.91471 0.91485 0.79374 0.09075 0.02778 0.22582 1.17437 0.81416 0.75473 0.51724 0.92488 0.90577 0.79472 0.14432 0.01872 0.20398 0.51395 0.29562 0.50953 0.25530 0.50954 0.26475 0.51762 0.27984 0.51580 0.27207 0.50731 0.22644 0.51747 0.27990 0.50655 0.22305 0.51589 0.27348 0.51307 0.25287 0.50947 0.23817 0.51345 0.25658 0.51065 0.21127 0.52074 0.23365 0.51889 0.25123 0.51955 0.25298 0.51986 0.24832 -0.1957 -3.3623 -1.0706 3.5341 -79.7334 -79.1128 -86.4035 -3.4403 -2.9873 -1.1651 2.0165 2.6371 -4.6536 -3.4403 -2.9873 -1.1651 -44.0724 -20.1172 21.0492 -20.6168 -2.0609 20.2577 -1.2142 -10.4460 3.9077 5.4628 -3699.1578 -731.5622 -370.9820 -35.3177 34.7718 -30.7900 -20.4390 104.0900 -6.1404 -729.7825 -731.7272 -184.8316 -12.2881 38.8040 -1.4820 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 0 174.13449999999995 AuxInfo=1/0/N:6,7,9,14,12,13,10,11,4,3,8,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s2;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343587 0.000000 2.915531 3.889952 0.000000 2.462832 2.505161 1.553736 0.000000 1.267469 1.414932 2.619120 1.539214 0.000000 3.090749 4.548589 1.548132 2.582837 3.210357 0.000000 3.109752 4.408311 1.547933 2.575987 3.154075 2.560694 0.000000 2.848451 1.446343 5.111144 3.866104 2.500527 5.605346 5.415660 0.000000 3.688127 1.481742 4.397885 2.853823 2.521435 5.271589 5.076063 2.495725 0.000000 2.839414 2.503771 5.556663 4.549628 3.046554 5.692905 5.840314 1.420823 3.751429 0.000000 4.136016 2.473378 6.217286 4.903452 3.699353 6.893345 6.389943 1.420816 2.898515 2.449372 0.000000 4.111800 3.786435 6.919807 5.941100 4.425821 7.018799 7.080456 2.451332 4.887430 1.410841 2.815077 0.000000 5.095475 3.772069 7.462477 6.219189 4.901128 8.022401 7.543347 2.459391 4.275328 2.828182 1.411733 2.437327 0.000000 5.095258 4.293397 7.775562 6.666750 5.204041 8.086255 7.854860 2.847661 5.111793 2.458668 2.450677 1.414331 1.412611 0.000000 3.989900 4.627881 1.111898 2.129706 3.512805 2.159064 2.159962 5.956083 4.830276 6.523836 6.978327 7.906945 8.288036 8.705219 0.000000 3.216767 2.708767 2.178323 1.108845 2.170972 3.519849 2.822447 4.087180 2.621865 5.037611 4.850499 6.370184 6.228520 6.889495 2.399172 0.000000 3.130565 2.812808 2.178006 1.110982 2.163965 2.782528 3.520311 4.198288 2.863555 4.844308 5.254520 6.246875 6.571805 7.003237 2.439140 1.773961 0.000000 3.612393 4.686722 2.207017 2.808354 3.522477 1.107514 3.529758 5.792249 5.245776 5.878853 7.100289 7.224126 8.247003 8.310462 2.519020 3.781855 2.549929 0.000000 4.001856 5.606348 2.193717 3.535776 4.237325 1.106180 2.806685 6.641964 6.314530 6.683607 7.916762 7.970366 9.028356 9.061243 2.486273 4.343970 3.767183 1.787544 0.000000 2.434924 4.295101 2.190916 2.891057 2.950465 1.102236 2.820021 5.118514 5.286018 4.976130 6.464542 6.225278 7.467207 7.374005 3.084145 3.910250 3.212577 1.792370 1.792854 0.000000 3.640041 4.451341 2.207316 2.798119 3.434403 3.530052 1.107403 5.474341 4.904721 6.121357 6.241668 7.326190 7.432125 7.920891 2.521172 2.594057 3.804347 4.387001 3.820383 3.841165 0.000000 2.460440 4.143551 2.191434 2.886112 2.888745 2.819868 1.102675 4.905483 5.087208 5.149565 5.910678 6.297402 6.936459 7.113347 3.085393 3.279575 3.886869 3.841199 3.169729 2.630804 1.792790 0.000000 4.016083 5.491145 2.193653 3.530701 4.193831 2.806445 1.105940 6.479814 6.149750 6.810776 7.475514 8.024777 8.598566 8.851621 2.487627 3.792528 4.348695 3.820063 2.598295 3.169774 1.787583 1.791401 0.000000 3.945073 2.133023 4.029396 2.515374 2.705349 4.845529 4.986071 3.363828 1.100330 4.441321 3.953845 5.674569 5.306653 6.047640 4.280947 2.353731 2.157529 4.646993 5.868461 5.044041 4.895645 5.184420 5.986801 0.000000 4.436718 2.114021 5.435642 3.885241 3.387294 6.186664 6.143702 2.571953 1.101430 3.781256 2.644314 4.710075 3.865338 4.757520 5.873541 3.714387 3.747841 6.064231 7.259084 6.128366 5.989316 6.085387 7.221860 1.778299 0.000000 4.170776 2.163933 4.596293 3.158368 3.025285 5.718547 5.035864 3.058425 1.107997 4.430147 3.118963 5.480341 4.497487 5.522012 4.927240 2.543326 3.397657 5.828872 6.684689 5.810964 4.626302 5.122627 6.102078 1.790560 1.794004 0.000000 2.326813 2.736643 5.057259 4.248784 2.805900 4.935682 5.436134 2.178337 4.094444 1.090302 3.438547 2.175369 3.918438 3.445368 6.063130 4.948578 4.491560 5.094990 5.892785 4.131636 5.903267 4.733920 6.323206 4.560801 4.286960 4.867804 0.000000 4.637987 2.698445 6.281355 4.905938 3.968537 7.160360 6.443229 2.187869 2.603117 3.446425 1.095115 3.909898 2.168131 3.435988 6.909585 4.612390 5.257077 7.363383 8.171430 6.882788 6.124387 6.112938 7.541126 3.693434 2.344837 2.487356 4.350813 0.000000 4.588127 4.666517 7.460206 6.623813 5.109405 7.355794 7.612042 3.438746 5.844073 2.166299 3.910866 1.095817 3.432960 2.179311 8.489098 7.170885 6.903242 7.552147 8.246686 6.461426 7.974952 6.760057 8.478557 6.547449 5.687607 6.494837 2.493474 5.005695 0.000000 6.094513 4.642929 8.335660 7.059997 5.827730 8.996787 8.360625 3.447072 4.912863 3.924006 2.170993 3.434887 1.095878 2.180393 9.109060 6.940663 7.418705 9.229742 9.998737 8.485026 8.140614 7.789101 9.421290 5.970639 4.408841 4.966544 5.014246 2.484161 4.345326 0.000000 6.093853 5.388722 8.830405 7.752894 6.277571 9.096971 8.857722 3.943030 6.173468 3.450540 3.444584 2.184229 2.182219 1.095371 9.777321 7.976069 8.089869 9.328765 10.050733 8.337480 8.925321 8.069335 9.830782 7.114380 5.755362 6.553917 4.349564 4.340143 2.516956 2.518539 0.000000 1.5577949 0.3384944 0.3062221 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6481 LenP2D= 21629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.89D-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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.296730467572 -596.259859662260 0.036870805312 -596.515430639256 -0.255570976996 -596.534734377948 -0.019303738692 -596.642357153122 -0.107622775174 -596.646638816660 -0.004281663538 -596.647020542985 -0.000381726324 -596.647117909133 -0.000097366149 -596.647123936996 -0.000006027863 -596.647248497487 -0.000124560491 -596.647248525026 -0.000000027539 -596.647248766396 -0.000000241370 -596.647248914391 -0.000000147995 -596.647248942076 -0.000000027685 -596.647248943030 -0.000000000955 -596.647248943146 -0.000000000116 -596.647248943142 0.000000000004 -596.647248943 17 5.940788711448e+02 -3.152243984919e+03 1.079529225474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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. -7.69932695e-02 -1.32284136e+00 -4.21214847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 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 1 1 1 1 0.005471039 0.068522847 0.021624559 -0.002848362 -0.013169041 -0.005656539 0.001962009 -0.005999907 -0.001715961 0.011696980 -0.007004393 -0.001981259 -0.018697045 -0.056810724 -0.018283480 -0.002740806 0.008138501 -0.000686405 -0.003086386 0.006859391 0.005144390 0.015361270 -0.002054489 -0.002619628 0.000571816 0.000072907 -0.000218431 0.007378010 0.006445254 -0.004297018 0.002849282 -0.002855416 -0.000781632 -0.002750352 0.009031244 -0.001894966 -0.008006740 -0.006298834 0.004030708 -0.009151016 0.004598117 0.001972888 -0.004810882 0.003129513 0.000919754 -0.001506189 -0.000753176 -0.001131115 -0.000478866 -0.000098553 0.000775365 0.000346781 -0.003897754 -0.008657736 0.007338093 0.002140668 0.000847891 -0.000431776 -0.000378462 0.000954642 0.000650710 -0.007667102 0.005408811 -0.000353111 -0.000080913 -0.001191401 0.007495887 0.002401052 0.000195209 0.000832045 -0.000133658 0.001524351 0.000698587 0.003664992 0.002000167 0.001260351 -0.003818046 0.000814934 -0.001770398 -0.001830218 -0.000254762 0.001901613 -0.005417922 0.001194401 -0.000703504 0.003802824 -0.001299379 -0.003189255 -0.002629771 0.002035929 -0.005289786 0.002091069 0.001225712 0.068522847 0.010825993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.655169808948 -596.655260449546 -0.000090640598 -596.655257353132 0.000003096414 -596.655261166162 -0.000003813030 -596.655320803492 -0.000059637330 -596.655321010427 -0.000000206934 -596.655321026439 -0.000000016013 -596.655321155504 -0.000000129065 -596.655321181378 -0.000000025874 -596.655321182184 -0.000000000805 -596.655321182229 -0.000000000045 -596.655321182251 -0.000000000022 -596.655321182 12 5.935065551878e+02 -3.131408989768e+03 1.069440320137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.730969 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0.438385 0.447191 0.469504 0.476299 0.483863 0.493628 0.497724 0.505539 0.523122 0.544004 0.564175 0.607549 0.617908 0.625001 0.633880 0.658547 0.678830 0.698296 0.708594 0.736821 0.823523 0.835547 0.851382 0.879007 0.908699 0.912633 0.931328 0.952729 0.969319 0.970431 0.994864 1.002084 1.007916 1.039427 1.039946 1.065114 1.075763 1.102447 1.107990 1.125132 1.134364 1.156637 1.169829 1.192973 1.214368 1.236404 1.280181 1.293079 1.317341 1.341440 1.409259 1.492278 1.535447 1.725737 22.300630 22.441435 22.537217 22.549702 22.554504 22.563672 22.634803 22.643543 22.647636 22.677950 22.684397 22.774009 31.541952 41.575693 29.116892 22.046152 15.958389 15.957291 15.957230 15.955990 15.954774 15.955874 15.955801 15.956191 15.960271 15.954617 15.957051 15.957063 2.430539 2.069653 1.526191 1.382179 1.584328 1.597107 1.597420 1.509178 1.338603 1.556515 1.469753 1.405464 1.361789 1.295971 1.316527 1.365032 1.128026 1.253173 1.213532 1.050174 1.226762 1.104678 1.215299 1.361838 1.266197 1.795907 1.052591 1.089351 1.438770 1.293253 1.385254 1.298486 1.265971 1.194222 1.520691 1.160540 2.115718 1.873013 1.689480 1.396066 1.881479 1.376993 1.221164 1.322557 1.168389 1.685008 1.204043 1.108207 1.094014 1.166681 1.129281 1.142487 1.244084 1.408243 1.350434 1.072016 1.236555 1.373963 1.440023 1.196357 1.149407 1.294935 0.980980 1.178866 1.416630 1.150474 1.256370 1.584364 1.512084 1.452028 1.461455 1.555281 1.450177 1.884729 1.747899 1.522034 1.412936 1.504018 1.552886 1.349597 1.710552 1.528806 1.854361 1.790940 1.662663 1.769774 1.973672 1.728518 1.809138 2.216500 1.927875 1.907249 2.048574 1.866901 1.845177 2.036579 2.189675 2.230854 2.104225 2.341204 1.874299 2.272044 1.899327 2.191033 2.220479 3.143465 2.101664 1.883047 2.031442 2.353605 2.805102 2.446353 2.615645 2.876815 2.484444 3.023458 2.906450 2.931097 2.901492 2.858590 2.892824 3.143434 2.820754 2.935216 2.916985 2.841968 3.022741 2.741158 2.653451 2.847811 2.644145 2.651013 2.593588 2.574118 2.612469 2.673781 2.678206 2.680335 2.658550 2.688408 2.806267 2.754777 2.933146 2.911515 4.060901 5.205955 57.408474 57.407951 57.396468 57.408939 57.406564 57.404589 57.392194 57.397058 57.395559 57.396350 57.372808 57.381301 80.070565 105.844740 5.935065551878D+02 PT1735.900S Mon Mar 5 15:18:44 2018 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 O N 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 H H H H -0.231310 -0.266476 -0.037540 -0.527208 0.230933 -0.736822 -0.735507 0.434387 -0.654698 -0.331676 -0.379203 -0.232860 -0.224250 -0.252902 0.190431 0.235174 0.225711 0.202538 0.212135 0.266247 0.202623 0.270401 0.210635 0.234057 0.252357 0.229968 0.278082 0.245609 0.229888 0.227466 0.231811 0.00000 -9.90820 -9.90760 -9.90692 -9.90349 -9.90258 -9.90200 -9.89978 -9.86757 -9.86689 -0.94626 -0.86321 -0.77010 -0.72618 -0.68279 -0.67626 -0.65218 -0.63155 -0.60005 -0.56521 -0.54501 -0.51186 -0.48528 -0.46246 -0.43789 -0.42952 -0.42772 -0.39880 -0.39704 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1.34144 1.40926 1.49228 1.53545 1.72574 22.30063 22.44143 22.53722 22.54970 22.55450 22.56367 22.63480 22.64354 22.64764 22.67795 22.68440 22.77401 31.54195 41.57569 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73097 -14.04377 -10.00071 -9.94888 -9.94089 -9.90820 -9.90760 -9.90692 -9.90349 -9.90258 -9.90200 -9.89978 -9.86757 -9.86689 -0.94626 -0.86321 -0.77010 -0.72618 -0.68279 -0.67626 -0.65218 -0.63155 -0.60005 -0.56521 -0.54501 -0.51186 -0.48528 -0.46246 -0.43789 -0.42952 -0.42772 -0.39880 -0.39704 -0.38958 -0.38102 -0.37340 -0.36992 -0.35823 -0.34156 -0.33735 -0.32620 -0.31653 -0.31492 -0.30430 -0.30171 -0.28231 -0.27974 -0.27626 -0.24810 -0.22526 -0.19722 -0.19134 -0.04788 -0.03489 -0.01017 0.06845 0.07430 0.09015 0.09313 0.10204 0.11395 0.12434 0.12931 0.13489 0.13728 0.14365 0.14428 0.15199 0.15682 0.16251 0.16865 0.17482 0.18324 0.19072 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0.53075 0.91837 0.89502 0.79277 0.14389 0.02485 0.20047 0.51750 0.29492 0.51206 0.25176 0.50884 0.26120 0.51195 0.29279 0.51145 0.28390 0.50661 0.22849 0.51182 0.29251 0.50692 0.23063 0.51146 0.28328 0.51412 0.23340 0.51075 0.23561 0.51097 0.25662 0.51101 0.20976 0.51773 0.24333 0.51587 0.25794 0.51631 0.25943 0.51584 0.25561 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 O N 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 H H H H -0.263150 -0.237594 -0.037389 -0.544444 0.227483 -0.715308 -0.712714 0.428609 -0.672252 -0.325205 -0.363924 -0.224622 -0.227863 -0.249218 0.187571 0.236182 0.229961 0.195260 0.204646 0.264895 0.195666 0.262446 0.205264 0.252472 0.253637 0.232409 0.279237 0.238944 0.226193 0.224260 0.228547 0.00000 -1.44668941e-01 -1.45513403e+00 -3.79972221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3677 -3.6986 -0.9658 3.8402 -79.2306 -79.7144 -86.5213 -4.0846 -3.0661 -1.2527 2.5915 2.1077 -4.6992 -4.0846 -3.0661 -1.2527 -41.3710 -25.3881 23.8330 -21.0450 -2.1092 22.2362 -0.3724 -10.8746 5.3351 7.4657 -3807.3903 -737.1395 -377.2708 -50.2313 46.1806 -41.7861 -7.5965 116.6530 5.9459 -757.0108 -755.5888 -186.1166 -8.6287 45.3153 -3.1452 0 -596.6553212 5.063E-9 4.78E-5 1.9266896,1.5670593,-3.4937489,-3.036785,-2.2795598,-0.9313177 C01 [X(C12H17N1O1)] -0.1446689 -1.455134 -0.3799722 @ -0.000117863 0.000007812 0.000047603 -0.000157508 0.000058805 0.000016790 -0.000062193 0.000069269 0.000099353 0.000000942 0.000005268 -0.000068958 0.000014019 -0.000117556 -0.000118085 -0.000004576 0.000019626 -0.000071007 0.000014484 -0.000001924 0.000048814 0.000141455 0.000027537 -0.000058830 0.000034599 0.000060459 0.000018952 -0.000045831 -0.000056563 0.000074526 -0.000117557 0.000072379 0.000010471 -0.000017573 -0.000097753 0.000051883 0.000079492 -0.000017474 -0.000003267 0.000018714 0.000049791 -0.000044712 0.000044218 -0.000009963 0.000004002 -0.000023911 -0.000019596 0.000012374 -0.000018093 0.000000100 0.000030870 0.000015248 0.000009136 0.000045277 -0.000023039 -0.000015520 -0.000013354 0.000036566 -0.000026056 0.000012355 0.000023720 0.000014657 -0.000033632 0.000043331 -0.000033433 -0.000016525 -0.000026658 -0.000033758 -0.000012059 0.000026334 0.000009205 -0.000009090 0.000032900 -0.000014943 -0.000010561 0.000009479 -0.000004509 -0.000004764 0.000016177 0.000027842 -0.000000600 -0.000025879 0.000021617 0.000010251 0.000026896 -0.000005442 0.000004035 0.000025915 0.000004670 -0.000018562 0.000036192 -0.000003684 -0.000003549 174.13449999999995 AuxInfo=1/0/N:6,7,9,14,12,13,10,11,4,3,8,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s2;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000265146 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:6,7,9,14,12,13,10,11,4,3,8,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s2;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5602.inp" -scrdir="/scratch/" chk=000265146-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265146 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 16 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (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| 0.000154 0.000050 0.065057 0.019486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.296909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.8067911618 174 404 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:6,7,9,14,12,13,10,11,4,3,8,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s2;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343587 0.000000 2.915530 3.889951 0.000000 2.462831 2.505162 1.553736 0.000000 1.267468 1.414932 2.619120 1.539215 0.000000 3.090749 4.548590 1.548133 2.582837 3.210357 0.000000 3.109752 4.408311 1.547932 2.575987 3.154076 2.560694 0.000000 2.848451 1.446343 5.111143 3.866104 2.500527 5.605346 5.415660 0.000000 3.688127 1.481743 4.397885 2.853824 2.521435 5.271590 5.076063 2.495725 0.000000 2.839414 2.503771 5.556663 4.549628 3.046553 5.692905 5.840313 1.420822 3.751429 0.000000 4.136016 2.473378 6.217286 4.903453 3.699353 6.893346 6.389943 1.420816 2.898515 2.449372 0.000000 4.111800 3.786435 6.919807 5.941100 4.425820 7.018799 7.080456 2.451332 4.887429 1.410841 2.815077 0.000000 5.095475 3.772069 7.462476 6.219190 4.901129 8.022401 7.543347 2.459391 4.275328 2.828182 1.411733 2.437327 0.000000 5.095258 4.293396 7.775561 6.666750 5.204041 8.086255 7.854860 2.847661 5.111792 2.458668 2.450677 1.414331 1.412611 0.000000 3.989900 4.627881 1.111898 2.129706 3.512805 2.159065 2.159962 5.956083 4.830276 6.523836 6.978327 7.906944 8.288036 8.705220 0.000000 3.216766 2.708767 2.178322 1.108845 2.170972 3.519850 2.822446 4.087180 2.621866 5.037610 4.850499 6.370183 6.228520 6.889495 2.399171 0.000000 3.130566 2.812808 2.178006 1.110982 2.163965 2.782529 3.520311 4.198288 2.863556 4.844308 5.254521 6.246875 6.571806 7.003238 2.439139 1.773962 0.000000 3.612393 4.686722 2.207018 2.808354 3.522477 1.107514 3.529758 5.792250 5.245777 5.878854 7.100289 7.224126 8.247004 8.310463 2.519020 3.781855 2.549929 0.000000 4.001856 5.606349 2.193718 3.535776 4.237325 1.106181 2.806686 6.641964 6.314531 6.683607 7.916762 7.970366 9.028357 9.061244 2.486273 4.343970 3.767184 1.787544 0.000000 2.434924 4.295101 2.190916 2.891057 2.950465 1.102236 2.820022 5.118514 5.286019 4.976130 6.464543 6.225278 7.467207 7.374005 3.084144 3.910249 3.212576 1.792369 1.792854 0.000000 3.640040 4.451342 2.207316 2.798119 3.434403 3.530053 1.107403 5.474341 4.904722 6.121356 6.241668 7.326189 7.432125 7.920890 2.521173 2.594057 3.804347 4.387001 3.820384 3.841165 0.000000 2.460439 4.143550 2.191433 2.886111 2.888745 2.819868 1.102675 4.905482 5.087208 5.149564 5.910678 6.297402 6.936458 7.113346 3.085394 3.279574 3.886869 3.841198 3.169729 2.630803 1.792790 0.000000 4.016082 5.491145 2.193653 3.530701 4.193831 2.806445 1.105940 6.479813 6.149751 6.810775 7.475514 8.024777 8.598566 8.851621 2.487627 3.792528 4.348695 3.820063 2.598295 3.169773 1.787583 1.791401 0.000000 3.945073 2.133024 4.029395 2.515374 2.705349 4.845529 4.986071 3.363828 1.100330 4.441321 3.953845 5.674569 5.306654 6.047640 4.280946 2.353730 2.157529 4.646993 5.868461 5.044041 4.895644 5.184420 5.986800 0.000000 4.436718 2.114021 5.435642 3.885242 3.387294 6.186665 6.143702 2.571953 1.101429 3.781256 2.644314 4.710074 3.865338 4.757520 5.873540 3.714387 3.747841 6.064231 7.259084 6.128366 5.989315 6.085386 7.221859 1.778300 0.000000 4.170776 2.163933 4.596292 3.158369 3.025285 5.718548 5.035864 3.058425 1.107997 4.430147 3.118963 5.480341 4.497487 5.522012 4.927239 2.543326 3.397657 5.828872 6.684689 5.810964 4.626302 5.122627 6.102078 1.790559 1.794004 0.000000 2.326813 2.736643 5.057259 4.248784 2.805900 4.935682 5.436134 2.178337 4.094444 1.090302 3.438547 2.175369 3.918438 3.445368 6.063130 4.948578 4.491560 5.094991 5.892785 4.131636 5.903267 4.733920 6.323206 4.560802 4.286960 4.867804 0.000000 4.637987 2.698445 6.281354 4.905939 3.968537 7.160360 6.443228 2.187869 2.603117 3.446425 1.095115 3.909898 2.168131 3.435988 6.909585 4.612390 5.257077 7.363383 8.171430 6.882788 6.124387 6.112938 7.541126 3.693433 2.344837 2.487355 4.350813 0.000000 4.588127 4.666517 7.460205 6.623813 5.109404 7.355793 7.612042 3.438745 5.844073 2.166299 3.910866 1.095817 3.432960 2.179310 8.489098 7.170884 6.903242 7.552147 8.246686 6.461426 7.974951 6.760056 8.478556 6.547449 5.687606 6.494837 2.493473 5.005695 0.000000 6.094514 4.642929 8.335660 7.059997 5.827730 8.996788 8.360625 3.447073 4.912863 3.924006 2.170993 3.434887 1.095878 2.180393 9.109060 6.940663 7.418705 9.229742 9.998737 8.485026 8.140614 7.789101 9.421290 5.970640 4.408841 4.966544 5.014246 2.484162 4.345326 0.000000 6.093853 5.388722 8.830405 7.752894 6.277571 9.096972 8.857722 3.943030 6.173468 3.450540 3.444584 2.184229 2.182219 1.095371 9.777321 7.976069 8.089869 9.328765 10.050734 8.337481 8.925321 8.069334 9.830781 7.114380 5.755362 6.553917 4.349564 4.340143 2.516956 2.518539 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:6,7,9,14,12,13,10,11,4,3,8,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s2;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5577949 0.3384944 0.3062221 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= 7021 NPrTT= 35325 LenC2= 6481 LenP2D= 21629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.89D-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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.308888773544 -596.208242185512 0.100646588032 -596.511510882470 -0.303268696958 -596.539170597755 -0.027659715285 -596.647247490966 -0.108076893210 -596.654575114877 -0.007327623912 -596.655060797497 -0.000485682620 -596.655231198894 -0.000170401397 -596.655238677671 -0.000007478777 -596.655327999306 -0.000089321635 -596.655328150599 -0.000000151293 -596.655328214816 -0.000000064216 -596.655328333705 -0.000000118889 -596.655328368815 -0.000000035110 -596.655328369932 -0.000000001117 -596.655328370047 -0.000000000116 -596.655328370049 -0.000000000002 -596.655328370 17 5.935065432921e+02 -3.131409096968e+03 1.069440434144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596630. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 3.03D+02 9.92D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 8.65D+01 1.92D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 2.68D-01 7.98D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 6.83D-05 8.59D-04. 46 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 1.07D-08 1.08D-05. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 8.04D-13 8.79D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 3.84D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 423 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.433 -4.335 135.846 9.717 7.894 92.272 302.757 -1.812 276.025 24.989 19.981 150.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1542.300S Mon Mar 5 15:25:15 2018 -18.73096 -14.04377 -10.00071 -9.94888 -9.94089 -9.90821 -9.90759 -9.90692 -9.90348 -9.90258 -9.90201 -9.89977 -9.86757 -9.86689 -0.94626 -0.86321 -0.77010 -0.72618 -0.68279 -0.67626 -0.65218 -0.63154 -0.60005 -0.56520 -0.54500 -0.51186 -0.48528 -0.46246 -0.43789 -0.42952 -0.42772 -0.39880 -0.39704 -0.38958 -0.38102 -0.37340 -0.36992 -0.35823 -0.34156 -0.33735 -0.32619 -0.31653 -0.31492 -0.30429 -0.30171 -0.28231 -0.27974 -0.27626 -0.24810 -0.22526 -0.19722 -0.19134 -0.04788 -0.03488 -0.01016 0.06845 0.07429 0.09015 0.09313 0.10204 0.11395 0.12434 0.12931 0.13489 0.13728 0.14365 0.14428 0.15198 0.15682 0.16251 0.16865 0.17482 0.18323 0.19072 0.19357 0.20944 0.21650 0.21970 0.22497 0.22794 0.24413 0.25134 0.25728 0.27035 0.27867 0.28446 0.28902 0.29535 0.30573 0.30985 0.32456 0.33153 0.34121 0.34490 0.35079 0.35475 0.35737 0.36802 0.38405 0.39274 0.39374 0.40317 0.40728 0.41632 0.42674 0.43285 0.43836 0.44719 0.46951 0.47630 0.48386 0.49363 0.49773 0.50554 0.52311 0.54401 0.56416 0.60754 0.61789 0.62499 0.63384 0.65856 0.67880 0.69832 0.70860 0.73681 0.82351 0.83553 0.85140 0.87900 0.90870 0.91264 0.93134 0.95273 0.96935 0.97042 0.99485 1.00208 1.00792 1.03943 1.03997 1.06512 1.07576 1.10246 1.10799 1.12513 1.13437 1.15664 1.16983 1.19298 1.21437 1.23641 1.28019 1.29308 1.31735 1.34144 1.40926 1.49228 1.53544 1.72571 22.30064 22.44144 22.53722 22.54970 22.55450 22.56368 22.63481 22.64354 22.64763 22.67796 22.68439 22.77401 31.54195 41.57570 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 O N 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 H H H H -0.263140 -0.237548 -0.037329 -0.544564 0.227537 -0.715350 -0.712728 0.428502 -0.672252 -0.325169 -0.363879 -0.224677 -0.227862 -0.249189 0.187571 0.236182 0.229997 0.195287 0.204647 0.264914 0.195666 0.262447 0.205266 0.252466 0.253631 0.232411 0.279231 0.238930 0.226212 0.224258 0.228532 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 O N C C C C C C C C C C C C -0.263140 -0.237548 0.150242 -0.078385 0.227537 -0.050502 -0.049349 0.428502 0.066256 -0.045938 -0.124949 0.001535 -0.003604 -0.020658 0.00000 1.38656505e-01 1.45601955e+00 -3.78723816e-01 1.90432884e+02 -4.33481966e+00 1.35845676e+02 9.71723625e+00 7.89421377e+00 9.22717107e+01 -8.1050 -3.6912 -0.0008 -0.0002 0.0003 11.4570 39.1488 42.5430 75.0089 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.8688 42.3933 74.9313 94.3883 137.3335 166.1275 183.9019 209.2997 223.0070 242.4376 261.2574 298.2928 349.0176 360.0584 378.2468 396.2747 406.8125 458.8245 503.6727 558.9814 572.0411 613.4404 641.0694 693.9783 748.5100 763.8997 790.2209 831.6374 857.3973 895.0787 905.9965 928.1279 964.0340 964.1557 981.2281 986.0030 988.5044 1027.2556 1076.8813 1093.6309 1100.1920 1104.9789 1109.7399 1116.9493 1173.2552 1194.5956 1202.2262 1223.1235 1245.3225 1289.0140 1313.1279 1331.3576 1334.0348 1369.0458 1373.2568 1382.1236 1390.8210 1431.7959 1440.9686 1444.1697 1463.6807 1478.6223 1483.6984 1484.7508 1488.9142 1490.7359 1499.6651 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