Gaussian 09 GINC-KIMIK2032 CBGUSER 000241826 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.1658999999999 0 1 AuxInfo=1/0/N:13,12,17,10,9,8,14,7,5,15,6,11,16,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:33NN2N2NC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s5s6;s6;s7s9;s1s2;s5;s7;s11;s3s14;s2s3s4;s15;s8;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14356.inp" -scrdir="/scratch/" chk=000241826.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 000241826 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 14 14 14 14 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 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 12 13 13 13 14 14 15 17 17 17 6 11 21 11 16 15 16 16 32 33 7 8 12 8 9 10 13 18 10 19 20 14 22 23 24 25 26 27 15 28 17 29 30 31 1.4337 1.3957 1.0227 1.3734 1.3845 1.3644 1.3871 1.3859 1.0087 1.0092 1.4142 1.3979 1.4956 1.4117 1.4009 1.4002 1.495 1.087 1.3964 1.0922 1.0903 1.4221 1.0972 1.0995 1.0997 1.099 1.0976 1.0991 1.4022 1.0805 1.4917 1.0992 1.1034 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 6 6 11 11 15 16 16 32 7 7 8 1 1 8 5 5 10 5 5 6 6 6 10 7 7 9 1 1 2 5 5 5 22 22 23 7 7 7 25 25 26 11 11 15 3 3 14 2 2 3 15 15 15 29 29 30 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 21 21 16 16 32 33 33 8 12 12 8 9 9 10 13 13 6 18 18 10 19 19 9 20 20 2 14 14 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 14 17 17 3 4 4 29 30 31 30 31 31 128.2245 115.5941 115.9721 116.0976 116.4237 118.8812 118.6179 117.3141 119.8253 120.6936 119.481 116.2022 123.6039 120.148 119.0907 120.9643 119.945 120.22 119.4179 120.3604 119.1573 121.0119 119.83 121.5577 119.6705 118.7717 120.1374 118.343 121.517 112.8357 111.1559 111.108 107.1256 107.0665 107.2638 111.2864 112.5084 111.2473 107.0221 107.4874 107.0141 118.2147 121.4929 120.2922 122.0383 116.6663 121.2947 125.6752 116.923 117.3692 111.2805 111.9971 111.1094 107.2988 107.7529 107.1759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 21 21 6 6 21 21 16 16 11 11 16 16 15 15 32 32 33 33 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 9 9 1 1 8 8 5 5 13 13 5 5 5 10 10 10 6 6 19 19 1 1 2 2 11 11 28 28 3 3 3 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 6 6 6 6 11 11 11 11 11 11 16 16 15 15 16 16 16 16 16 16 7 7 7 7 8 8 8 8 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 8 9 8 9 2 14 2 14 1 14 3 4 14 17 2 4 2 3 2 3 10 13 10 13 6 18 6 18 22 23 24 22 23 24 5 18 5 18 10 19 10 19 9 20 9 20 25 26 27 25 26 27 7 20 7 20 15 28 15 28 3 17 3 17 29 30 31 29 30 31 158.7799 -23.6872 -15.7038 161.8291 -0.1704 -179.5911 174.2957 -5.125 179.8289 -0.7692 2.0972 -175.762 0.9559 -179.3432 -2.1966 175.6541 -14.3364 167.6218 -168.2255 13.7326 -0.1063 179.8809 -179.9994 -0.0122 0.0795 -179.4541 179.9739 0.4403 -179.9904 -59.6218 59.7513 0.1161 120.4847 -120.1421 177.7805 -2.6903 0.1567 179.6859 -177.8016 2.5258 -0.3615 179.9659 -0.1044 -179.9389 179.9083 0.0738 59.7624 179.8636 -60.0729 -120.2505 -0.1493 119.9142 0.3382 -179.8259 -179.9853 -0.1493 179.1336 -1.002 -0.2788 179.5857 0.1801 -179.507 -179.6861 0.6268 -120.5711 -0.4711 119.3541 59.1321 179.2321 -60.9426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9045 NPrTT= 46158 LenC2= 7912 LenP2D= 25681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.63D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00820 0.00828 0.00874 0.01320 0.01485 0.01505 0.01530 0.01546 0.01762 0.01778 0.01859 0.01875 0.01895 0.01919 0.01956 0.01985 0.02028 0.02043 0.02081 0.02108 0.02110 0.02136 0.04197 0.07135 0.07148 0.07181 0.07212 0.07321 0.07441 0.14448 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16050 0.16178 0.16397 0.22404 0.23157 0.23327 0.23890 0.24578 0.24862 0.24994 0.25000 0.25000 0.25038 0.25103 0.25774 0.32601 0.32876 0.33209 0.33317 0.33719 0.33727 0.33749 0.33775 0.33788 0.33909 0.33979 0.34293 0.34526 0.34852 0.35306 0.36288 0.37480 0.40491 0.40930 0.41324 0.43545 0.43837 0.44286 0.44746 0.44861 0.45561 0.46139 0.46263 0.46612 0.47190 0.48609 0.48936 0.51208 0.52249 0.61259 RFO step: Lambda=-2.27152967D-06. 1 2 3 0.00206879 0.00000818 0.00000000 0.00001519 0.00001377 0.00001377 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 A54 A55 A56 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 2.68547 2.63082 1.93117 2.58198 2.59348 2.59380 2.59688 2.60199 1.91920 1.91986 2.70034 2.66606 2.86977 2.68964 2.67931 2.67375 2.86879 2.07735 2.66586 2.05927 2.07319 2.70409 2.08498 2.09211 2.09196 2.09284 2.08493 2.09310 2.66355 2.06808 2.86039 2.08928 2.08007 2.08950 2.29857 1.99558 1.98904 2.02471 2.02084 2.08710 2.07109 2.12478 2.08221 2.10548 2.09550 2.03713 2.17234 2.07372 2.06226 2.11333 2.10759 2.12877 2.07186 2.08255 2.07645 2.07824 2.12849 2.14295 2.07251 2.06772 2.09721 2.06818 2.11780 1.94703 1.94591 1.94512 1.88034 1.88089 1.86057 1.95159 1.93829 1.95156 1.87896 1.86059 1.87875 2.05887 2.11804 2.10627 2.12499 2.03504 2.12315 2.21914 2.03363 2.03040 1.94057 1.91077 1.93922 1.89962 1.87431 1.89828 3.13799 -0.00487 -0.00293 3.13740 0.00212 -3.13965 -3.14014 0.00127 3.14100 -0.00041 -0.00441 -3.14025 -0.00125 -3.14151 0.00525 3.14110 0.00936 -3.12712 3.12930 -0.00718 -0.00001 3.14100 -3.14097 0.00003 0.00025 3.14134 3.14122 -0.00087 3.13770 -1.04234 1.03439 -0.00326 2.09989 -2.10657 3.14016 -0.00093 -0.00024 -3.14133 -3.14032 0.00067 -0.00001 3.14097 -0.00025 3.14104 -3.14126 0.00003 1.03862 3.13788 -1.04633 -2.10358 -0.00431 2.09466 0.00026 -3.14103 -3.14070 0.00119 -3.13762 0.00291 0.00379 -3.13886 -0.00291 3.13728 3.13975 -0.00325 -2.11913 -0.01957 2.07746 1.02380 3.12336 -1.06280 -0.00022 -0.00017 0.00002 -0.00006 -0.00014 0.00010 -0.00013 0.00003 0.00007 0.00005 0.00020 0.00004 0.00011 0.00004 0.00004 0.00008 0.00010 0.00011 0.00014 0.00002 0.00006 0.00004 0.00007 0.00007 0.00007 0.00009 0.00007 0.00007 0.00012 0.00012 0.00008 0.00004 0.00002 0.00006 -0.00018 0.00006 0.00011 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00002 0.00013 -0.00017 0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00022 0.00016 0.00006 -0.00007 -0.00003 0.00003 0.00005 0.00003 -0.00001 0.00002 -0.00007 0.00001 0.00003 -0.00002 0.00004 -0.00010 0.00005 0.00004 -0.00004 0.00006 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00006 0.00002 0.00005 -0.00001 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00005 -0.00002 0.00012 -0.00021 0.00004 0.00006 -0.00014 0.00020 0.00003 -0.00027 0.00026 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00006 -0.00004 0.00005 0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00038 0.00018 -0.00006 0.00020 0.00023 0.00014 -0.00006 0.00027 0.00027 0.00029 0.00019 0.00024 -0.00001 -0.00004 -0.00003 0.00012 -0.00002 -0.00002 0.00014 -0.00005 0.00004 -0.00020 0.00013 0.00007 0.00003 0.00005 0.00010 0.00008 0.00016 0.00012 -0.00018 0.00012 0.00001 0.00009 -0.00028 0.00003 0.00023 0.00021 -0.00001 -0.00004 0.00032 -0.00059 0.00006 -0.00003 -0.00003 -0.00014 -0.00003 0.00016 0.00006 0.00000 -0.00006 -0.00020 0.00016 0.00004 0.00011 0.00029 -0.00041 -0.00019 0.00012 0.00007 0.00015 -0.00008 -0.00007 0.00021 0.00015 -0.00009 -0.00012 -0.00015 -0.00002 0.00003 0.00012 0.00010 -0.00014 0.00000 -0.00013 -0.00007 -0.00007 0.00014 0.00016 0.00015 -0.00031 -0.00021 0.00025 -0.00005 0.00026 0.00005 0.00016 -0.00028 0.00002 -0.00023 -0.00237 -0.00265 -0.00153 -0.00181 0.00041 0.00034 -0.00043 -0.00049 -0.00030 -0.00023 0.00183 -0.00384 0.00013 0.00022 -0.00178 0.00388 0.00132 -0.00373 0.00488 -0.00017 -0.00086 -0.00083 -0.00062 -0.00059 0.00089 0.00008 0.00064 -0.00017 -0.00010 0.00000 0.00001 0.00015 0.00025 0.00026 -0.00067 0.00015 -0.00040 0.00041 0.00019 0.00047 -0.00009 0.00018 0.00039 0.00003 0.00036 0.00000 0.00003 -0.00005 -0.00006 0.00006 -0.00002 -0.00003 0.00009 0.00045 -0.00018 0.00018 -0.00111 -0.00014 -0.00118 -0.00021 0.00123 0.00114 0.00027 0.00018 0.00025 0.00010 -0.00006 0.00034 0.00019 0.00003 -0.00035 -0.00032 0.00002 -0.00026 -0.00047 -0.00012 -0.00014 -0.00032 -0.00011 -0.00020 0.00012 -0.00011 0.00014 0.00011 -0.00015 0.00002 0.00014 0.00016 0.00023 0.00002 0.00004 0.00021 0.00005 0.00008 0.00015 0.00017 0.00009 0.00007 0.00011 0.00012 0.00010 -0.00002 0.00011 0.00006 -0.00013 -0.00001 0.00015 -0.00041 0.00002 0.00016 -0.00002 0.00004 -0.00014 -0.00002 0.00016 0.00024 -0.00030 0.00006 -0.00005 -0.00005 0.00010 0.00017 -0.00023 0.00006 -0.00022 0.00019 0.00003 0.00018 -0.00009 -0.00009 -0.00073 0.00047 0.00025 -0.00035 -0.00030 0.00034 0.00024 0.00016 -0.00007 0.00023 -0.00034 -0.00004 0.00013 -0.00017 0.00020 -0.00005 0.00020 -0.00015 -0.00028 0.00020 0.00007 0.00047 -0.00053 0.00007 -0.00022 0.00008 0.00003 0.00026 -0.00016 0.00001 0.00516 0.00571 0.00277 0.00332 -0.00251 -0.00289 -0.00012 -0.00050 -0.00081 -0.00041 0.00181 0.00095 0.00074 0.00119 -0.00197 -0.00111 -0.00461 -0.00538 0.00480 0.00403 0.00094 0.00092 0.00020 0.00018 -0.00109 -0.00030 -0.00036 0.00043 -0.00055 -0.00069 -0.00076 -0.00129 -0.00143 -0.00150 0.00107 0.00028 0.00056 -0.00024 -0.00045 -0.00063 0.00011 -0.00007 -0.00030 0.00015 -0.00028 0.00016 0.00145 0.00154 0.00154 0.00143 0.00152 0.00152 -0.00023 -0.00068 -0.00005 -0.00049 -0.00022 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0.00278 -0.00328 -0.00910 0.00967 0.00386 0.00008 0.00009 -0.00041 -0.00040 -0.00020 -0.00022 0.00029 0.00026 -0.00065 -0.00069 -0.00075 -0.00114 -0.00118 -0.00124 0.00040 0.00043 0.00015 0.00017 -0.00025 -0.00016 0.00002 0.00011 0.00009 0.00017 0.00008 0.00016 0.00147 0.00149 0.00148 0.00149 0.00150 0.00149 -0.00014 -0.00022 -0.00024 -0.00032 -0.00133 -0.00102 -0.00178 -0.00147 0.00167 0.00110 0.00135 0.00078 -0.00132 -0.00123 -0.00130 -0.00078 -0.00069 -0.00076 2.68550 2.63068 1.93113 2.58193 2.59324 2.59383 2.59667 2.60194 1.91936 1.91995 2.70065 2.66619 2.86990 2.68971 2.67913 2.67389 2.86891 2.07749 2.66623 2.05925 2.07327 2.70411 2.08516 2.09226 2.09213 2.09306 2.08512 2.09325 2.66382 2.06832 2.86031 2.08937 2.08019 2.08965 2.29816 1.99560 1.98942 2.02451 2.02085 2.08732 2.07149 2.12434 2.08214 2.10542 2.09562 2.03723 2.17201 2.07394 2.06227 2.11328 2.10764 2.12874 2.07180 2.08265 2.07634 2.07873 2.12811 2.14294 2.07254 2.06770 2.09663 2.06857 2.11798 1.94689 1.94575 1.94537 1.88047 1.88090 1.86048 1.95185 1.93808 1.95162 1.87895 1.86042 1.87883 2.05875 2.11817 2.10627 2.12487 2.03540 2.12291 2.21940 2.03335 2.03043 1.94060 1.91090 1.93941 1.89961 1.87418 1.89805 3.14078 -0.00181 -0.00170 3.13890 0.00002 3.14098 -3.14069 0.00027 3.13989 -0.00106 -0.00077 3.14003 -0.00039 -3.14010 0.00149 -3.13931 0.00608 -3.13622 3.13898 -0.00332 0.00007 3.14109 -3.14139 -0.00037 0.00005 3.14112 3.14151 -0.00061 3.13705 -1.04303 1.03364 -0.00440 2.09870 -2.10781 3.14057 -0.00050 -0.00009 -3.14116 -3.14057 0.00050 0.00000 3.14108 -0.00016 3.14122 -3.14118 0.00019 1.04009 3.13937 -1.04485 -2.10209 -0.00281 2.09615 0.00012 -3.14125 -3.14094 0.00087 -3.13895 0.00189 0.00201 -3.14033 -0.00124 3.13838 3.14110 -0.00247 -2.12045 -0.02079 2.07616 1.02302 3.12267 -1.06356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000072 0.008541 0.002069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.724359e-06 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 12 13 13 13 14 14 15 17 17 17 6 11 21 11 16 15 16 16 32 33 7 8 12 8 9 10 13 18 10 19 20 14 22 23 24 25 26 27 15 28 17 29 30 31 1.4211 1.3922 1.0219 1.3663 1.3724 1.3726 1.3742 1.3769 1.0156 1.0159 1.429 1.4108 1.5186 1.4233 1.4178 1.4149 1.5181 1.0993 1.4107 1.0897 1.0971 1.4309 1.1033 1.1071 1.107 1.1075 1.1033 1.1076 1.4095 1.0944 1.5137 1.1056 1.1007 1.1057 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A55 A56 6 6 11 11 15 16 16 32 7 7 8 1 1 8 5 5 10 5 5 6 6 6 10 7 7 9 1 1 2 5 5 5 22 22 23 7 7 7 25 25 26 11 11 15 3 3 14 2 2 3 15 15 15 29 29 30 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 21 21 16 16 32 33 33 8 12 12 8 9 9 10 13 13 6 18 18 10 19 19 9 20 20 2 14 14 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 14 17 17 3 4 4 29 30 31 30 31 31 131.6982 114.3382 113.9635 116.0073 115.7857 119.5823 118.6646 121.7411 119.3018 120.6349 120.0633 116.7187 124.4659 118.8153 118.159 121.0847 120.7562 121.9698 118.7089 119.3213 118.9719 119.0746 121.9536 122.7822 118.746 118.4718 120.1611 118.498 121.3408 111.5565 111.4922 111.4472 107.7356 107.7669 106.6031 111.8178 111.056 111.816 107.6565 106.6038 107.6446 117.9647 121.355 120.6803 121.7532 116.5994 121.6474 127.1474 116.5183 116.3336 111.1862 109.479 111.1091 108.8405 107.3903 108.7632 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 11 21 21 6 6 21 21 16 16 11 11 16 16 15 15 32 32 33 33 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 9 9 1 1 8 8 5 5 13 13 5 5 5 10 10 10 6 6 19 19 1 1 2 2 11 11 28 28 3 3 3 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 6 6 6 6 11 11 11 11 11 11 16 16 15 15 16 16 16 16 16 16 7 7 7 7 8 8 8 8 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 8 9 8 9 2 14 2 14 1 14 3 4 14 17 2 4 2 3 2 3 10 13 10 13 6 18 6 18 22 23 24 22 23 24 5 18 5 18 10 19 10 19 9 20 9 20 25 26 27 25 26 27 7 20 7 20 15 28 15 28 3 17 3 17 29 30 31 29 30 179.7934 -0.279 -0.168 179.7596 0.1215 180.1114 -179.917 0.0729 179.9663 -0.0233 -0.2526 180.0767 -0.0718 -179.9952 0.3007 -180.0281 0.5363 -179.1708 179.2957 -0.4114 -0.0005 179.966 -179.9646 0.0018 0.0145 179.9858 179.9788 -0.0499 179.7768 -59.7216 59.2662 -0.1871 120.3146 -120.6976 179.918 -0.0532 -0.0139 -179.985 -179.9269 0.0382 -0.0008 179.9644 -0.0143 179.9685 -179.9809 0.0019 59.5084 179.7872 -59.9502 -120.526 -0.2472 120.0153 0.015 -179.9679 -179.9491 0.0681 -179.7723 0.1666 0.2174 -179.8437 -0.1665 179.7531 179.8942 -0.1863 -121.417 -1.1211 119.0296 58.6595 178.9554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 212.1658999999999 AuxInfo=1/0/N:13,12,17,10,9,8,14,7,5,15,6,11,16,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:33NN2N2NC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s5s6;s6;s7s9;s1s2;s5;s7;s11;s3s14;s2s3s4;s15;s8;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399842 0.000000 4.195223 2.466005 0.000000 4.759238 2.361249 2.369087 0.000000 3.711140 5.302198 7.621912 7.355704 0.000000 1.433683 2.973017 5.224898 5.195550 2.435912 0.000000 4.242795 5.271707 7.717863 7.028094 1.414181 2.811817 0.000000 2.415729 4.320347 6.482423 6.551940 1.397902 1.411726 2.433202 0.000000 2.498186 2.917246 5.359923 4.723276 2.818887 1.400860 2.440631 2.437592 0.000000 3.753191 4.231705 6.689846 5.785979 2.426055 2.412107 1.400157 2.790206 1.396351 0.000000 1.395739 1.373415 2.800034 3.596243 4.950582 2.545547 5.266114 3.731774 3.108266 4.490844 0.000000 4.912582 6.700904 8.944347 8.796886 1.495604 3.801413 2.529029 2.499757 4.314424 3.803728 6.224080 0.000000 5.737726 6.647816 9.111080 8.216782 2.531894 4.306675 1.495006 3.809195 3.801965 2.507040 6.739587 2.946797 0.000000 2.419772 2.439437 2.420249 4.110412 6.119401 3.795296 6.588625 4.797157 4.504229 5.885225 1.422149 7.270277 8.077076 0.000000 3.690660 2.803792 1.364396 3.596019 7.349234 4.964902 7.679436 6.076663 5.434600 6.822688 2.423693 8.561084 9.142148 1.402213 0.000000 3.633800 1.384543 1.387133 1.385937 6.680624 4.353627 6.600056 5.689015 4.228015 5.486811 2.340133 8.074624 7.932344 2.726135 2.338835 0.000000 4.942311 4.295044 2.431804 4.799495 8.634994 6.300990 9.069577 7.306681 6.876136 8.268942 3.809097 9.761312 10.547633 2.522792 1.491723 3.696001 0.000000 2.617963 4.815518 6.722955 7.129974 2.151361 2.173873 3.415978 1.086986 3.423446 3.877166 3.966061 2.691388 4.680884 4.767515 6.117510 6.121865 7.197600 0.000000 2.769476 2.289727 4.661713 3.781574 3.910987 2.175271 3.424001 3.434327 1.092175 2.158671 2.875084 5.406558 4.665413 4.247159 4.945719 3.442455 6.415778 4.336309 0.000000 4.637701 4.667790 7.068704 5.825841 3.416051 3.395167 2.158824 3.880481 2.145713 1.090291 5.175609 4.684551 2.708585 6.583601 7.379566 5.777668 8.852401 4.967443 2.464424 0.000000 1.022745 3.293418 4.715072 5.623237 3.926858 2.090050 4.733566 2.539670 3.359159 4.488113 2.060189 4.894074 6.203836 2.542419 3.935492 4.399004 4.965536 2.313301 3.748644 5.449159 0.000000 4.879550 6.900256 8.979080 9.109891 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 1.15909 0.83118 0.81544 0.76680 0.95847 0.97751 1.19011 0.13021 0.17612 0.48757 1.15964 0.83043 0.87411 0.74302 1.03802 0.98928 0.92963 0.15379 0.08628 0.32907 1.15972 0.83037 0.88354 0.73465 1.08244 0.94696 0.90951 0.24589 -0.00189 0.31499 1.15910 0.83130 0.82727 0.72754 1.00288 0.95783 1.18799 0.15605 0.19110 0.52974 1.17436 0.81391 0.75637 0.37177 0.91206 0.90880 0.77966 -0.10031 -0.18590 0.17576 1.17438 0.81407 0.76539 0.30442 0.82782 0.93038 0.82137 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0.26235 0.51108 0.26152 0.51190 0.26487 0.51462 0.25181 0.51179 0.26444 0.51903 0.25235 0.50978 0.26104 0.50630 0.23908 0.50938 0.26010 0.49586 0.18716 0.49494 0.18447 -1.4153 -1.2246 -0.5589 1.9532 -94.9906 -81.1671 -105.4531 -0.0987 -0.7637 -2.3810 -1.1204 12.7032 -11.5828 -0.0987 -0.7637 -2.3810 -38.1964 28.3902 -26.9709 34.1955 -3.4472 -17.1333 6.3426 1.5991 -15.1153 -15.0458 -6543.6278 -1019.5096 -183.1537 34.2525 -27.7645 163.0171 -42.5309 -11.6560 -16.2059 -1164.7174 -1167.3497 -240.6392 -37.6196 -43.2553 21.4351 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 0 212.1658999999999 AuxInfo=1/0/N:13,12,17,10,9,8,14,7,5,15,6,11,16,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:33NN2N2NC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s5s6;s6;s7s9;s1s2;s5;s7;s11;s3s14;s2s3s4;s15;s8;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.390902 0.000000 4.196381 2.459617 0.000000 4.728329 2.338123 2.337317 0.000000 3.738157 5.450597 7.742050 7.525827 0.000000 1.421090 3.026372 5.264196 5.235768 2.478418 0.000000 4.282212 5.420446 7.851694 7.203600 1.428957 2.864021 0.000000 2.421583 4.425913 6.560652 6.658585 1.410818 1.423296 2.450638 0.000000 2.512017 2.964357 5.417729 4.759221 2.854024 1.417830 2.480622 2.445671 0.000000 3.772147 4.329431 6.789036 5.900336 2.439693 2.436806 1.414889 2.787193 1.410714 0.000000 1.392171 1.366328 2.804507 3.569399 5.024227 2.567048 5.353578 3.776580 3.152211 4.553787 0.000000 4.955637 6.883087 9.091515 9.015681 1.518615 3.862100 2.561184 2.538343 4.372489 3.842288 6.314538 0.000000 5.800273 6.828898 9.281180 8.442850 2.566434 4.381967 1.518100 3.851200 3.864647 2.550175 6.853042 2.986602 0.000000 2.426261 2.438914 2.430410 4.089309 6.158993 3.807607 6.661714 4.808624 4.565540 5.955585 1.430945 7.310165 8.175811 0.000000 3.699902 2.803647 1.372581 3.573196 7.425555 4.993726 7.783982 6.119450 5.503791 6.914391 2.434303 8.645920 9.276985 1.409490 0.000000 3.613255 1.372410 1.374208 1.376911 6.822888 4.392835 6.750575 5.780799 4.274460 5.590301 2.322676 8.252883 8.122987 2.712409 2.326684 0.000000 4.978631 4.316646 2.456752 4.793855 8.711098 6.346466 9.183876 7.352700 6.972286 8.381810 3.844315 9.834072 10.690830 2.552772 1.513655 3.704706 0.000000 2.619080 4.922658 6.795012 7.240125 2.165365 2.183254 3.441732 1.099285 3.440815 3.886471 4.002028 2.722245 4.729187 4.750755 6.139217 6.212502 7.212122 0.000000 2.760314 2.246951 4.677441 3.732930 3.943692 2.167797 3.471522 3.431088 1.089719 2.191976 2.884109 5.462076 4.741747 4.302387 4.998683 3.422135 6.507425 4.337390 0.000000 4.664895 4.757676 7.175922 5.939188 3.432774 3.424629 2.167612 3.884270 2.160865 1.097084 5.245264 4.724639 2.740355 6.674375 7.489559 5.883083 8.990267 4.983551 2.510752 0.000000 1.021929 3.269966 4.690950 5.574846 3.915308 2.064182 4.750520 2.505388 3.377018 4.500488 2.034245 4.887130 6.243287 2.510933 3.911750 4.356889 4.967469 2.248849 3.757803 5.476973 0.000000 4.895548 7.053827 9.091872 9.296245 2.180539 4.060495 3.481653 2.637964 4.876387 4.620178 6.287411 1.103324 4.079534 7.103067 8.488172 8.397437 9.556854 2.352667 5.942526 5.593888 4.600407 0.000000 5.646667 7.487407 9.724605 9.559570 2.182610 4.518904 2.886305 3.277783 4.893343 4.212582 6.979073 1.107096 2.952727 7.997639 9.315750 8.851586 10.515262 3.496425 5.964578 4.979217 5.609336 1.785267 0.000000 5.649211 7.486829 9.725739 9.557702 2.181986 4.519733 2.882562 3.279443 4.892200 4.209517 6.980412 1.107016 2.946042 8.000036 9.318190 8.850791 10.519341 3.500171 5.963593 4.974983 5.614167 1.785558 1.775256 0.000000 6.293445 7.452654 9.881210 9.116147 2.897115 4.908139 2.186515 4.224495 4.526661 3.293204 7.400814 2.956159 1.107481 8.680547 9.819891 8.757077 11.203163 4.984998 5.428795 3.518561 6.651291 4.021790 2.512115 3.068615 0.000000 6.287444 6.948951 9.404199 8.300754 3.480276 4.877380 2.173805 4.624396 4.054765 2.644619 7.184319 4.077875 1.103299 8.568905 9.558467 8.162107 11.021132 5.595654 4.740887 2.368998 6.864570 5.162591 4.016831 4.011962 1.784657 0.000000 6.293502 7.448882 9.878347 9.110488 2.900044 4.907695 2.186597 4.226133 4.524361 3.290365 7.399055 2.962060 1.107619 8.679379 9.818364 8.752593 11.202933 4.987763 5.425784 3.513808 6.653316 4.025791 3.083338 2.511330 1.776057 1.784634 0.000000 2.680258 3.430192 3.417953 5.183671 6.219427 4.094395 6.937357 4.814704 5.107712 6.433530 2.207933 7.194049 8.451911 1.094379 2.181388 3.806778 2.783853 4.507003 5.045093 7.264915 2.319073 6.825637 7.899547 7.902786 8.891921 8.967551 8.891630 0.000000 5.206715 4.839905 3.205885 5.488193 8.869809 6.593597 9.436005 7.492569 7.328064 8.720571 4.214768 9.911987 10.945943 2.872782 2.173270 4.363964 1.105598 7.254288 6.949776 9.385171 5.063057 9.562551 10.671845 10.529215 11.496508 11.334557 11.360169 2.834642 0.000000 5.830066 4.775051 2.502566 4.709169 9.564576 7.141230 9.926772 8.240880 7.611723 9.018814 4.581713 10.753631 11.414250 3.445608 2.148004 3.873145 1.100726 8.183183 7.019680 9.529517 5.934792 10.535166 11.424105 11.424872 11.957884 11.662470 11.954320 3.839710 1.794419 0.000000 5.217154 4.835763 3.190909 5.470631 8.881172 6.601746 9.441826 7.505879 7.329179 8.721713 4.220365 9.927291 10.951028 2.886117 2.172391 4.352671 1.105715 7.272863 6.945711 9.382556 5.079555 9.582446 10.537129 10.692641 11.365030 11.335451 11.505465 2.861989 1.782049 1.793649 0.000000 4.816964 2.514812 3.265234 1.015598 7.154462 5.043366 6.658419 6.451537 4.311182 5.293070 3.871638 8.668587 7.794358 4.677302 4.395398 2.075576 5.710021 7.163015 3.228810 5.184190 5.757907 9.062609 9.166203 9.165263 8.487299 7.552512 8.482903 5.756755 6.373651 5.696954 6.354459 0.000000 5.626229 3.259978 2.497126 1.015946 8.535694 6.221385 8.217113 7.641653 5.775116 6.905466 4.383052 10.021070 9.443144 4.660172 3.860240 2.066411 4.835972 8.182584 4.745731 6.904307 6.415029 10.279290 10.565534 10.565467 10.115023 9.271582 10.111010 5.737068 5.566388 4.518765 5.541471 1.774598 0.000000 1.1854791 0.2015040 0.1727919 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= 196 196 196 196 196 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 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= 9045 NPrTT= 46158 LenC2= 7866 LenP2D= 25501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.46D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -722.707613173908 -722.800625579076 -0.093012405168 -723.011271191030 -0.210645611953 -723.021588450302 -0.010317259272 -723.056478560011 -0.034890109709 -723.058626000981 -0.002147440970 -723.058768149925 -0.000142148944 -723.058801968541 -0.000033818616 -723.058804374125 -0.000002405584 -723.058873654093 -0.000069279969 -723.058873872011 -0.000000217917 -723.058873869093 0.000000002917 -723.058874028555 -0.000000159462 -723.058874034126 -0.000000005571 -723.058874034484 -0.000000000357 -723.058874034506 -0.000000000022 -723.058874034509 -0.000000000003 -723.058874035 17 7.198456981278e+02 -3.903717167908e+03 1.350002974167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.56819375e-01 -4.81779077e-01 -2.19872239e-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 32 33 7 7 7 7 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 1 1 1 -0.002084733 0.011348059 -0.001995346 0.008052839 0.001872462 0.001708987 -0.004922789 0.018372048 -0.000602368 -0.000793652 -0.009737902 -0.004877939 -0.000182948 -0.004623717 -0.000235924 0.016514543 -0.016596211 0.000284867 -0.002316274 0.004909217 0.000487231 0.002290896 0.005794937 0.001865374 0.009881558 0.011963817 0.004562565 0.000740710 0.002439993 0.000439204 -0.001460622 0.001883219 -0.000654251 -0.007724493 -0.004447897 -0.002198188 -0.008045837 0.003355127 -0.000307162 -0.000496695 0.004049688 0.000148789 -0.002880698 0.005759745 -0.002220590 -0.002272112 -0.012810708 0.003616599 0.013935502 -0.004487793 0.000056254 0.001599940 -0.006699480 -0.001608839 0.000271403 -0.003870784 -0.001682078 -0.001304775 0.003692530 0.001005405 0.001155834 0.001968969 -0.000565144 0.002873242 -0.003455411 -0.000439425 -0.004773600 0.000210827 0.002565807 -0.004000888 0.001474639 -0.003192234 -0.005168920 -0.002514157 0.002170452 0.002121416 0.003489496 0.001108891 -0.004391580 -0.000879814 -0.004203084 -0.001722162 -0.009479196 0.001364245 -0.000873171 -0.004208547 -0.002211037 -0.003517504 0.002655065 -0.000194217 -0.000568120 -0.003329000 0.003178712 -0.009534605 0.002451867 0.001292552 0.009598294 -0.000551085 0.001331891 0.018372048 0.005355250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.065354304946 -723.065636914583 -0.000282609638 -723.065636998516 -0.000000083933 -723.065637557267 -0.000000558751 -723.065728240493 -0.000090683226 -723.065728301743 -0.000000061249 -723.065728447152 -0.000000145409 -723.065728578916 -0.000000131764 -723.065728591905 -0.000000012989 -723.065728592123 -0.000000000219 -723.065728592184 -0.000000000061 -723.065728592186 -0.000000000002 -723.065728592 12 7.194749631090e+02 -3.888282268633e+03 1.342452773643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -14.035670 -14.006788 -13.984591 -13.978512 -9.994234 -9.983691 -9.946289 -9.944437 -9.908427 -9.900894 -9.897681 -9.897594 -9.892662 -9.890272 -9.886869 -9.886787 -9.885087 -0.914036 -0.875635 -0.816072 -0.799408 -0.768685 -0.710512 -0.690157 -0.683322 -0.648706 -0.626392 -0.603995 -0.588694 -0.561402 -0.539590 -0.522937 -0.489388 -0.481859 -0.456039 -0.435725 -0.425239 -0.417201 -0.405203 -0.400559 -0.394839 -0.381033 -0.372828 -0.364505 -0.356267 -0.349486 -0.343561 -0.342146 -0.338458 -0.333390 -0.331553 -0.302641 -0.295770 -0.288969 -0.260758 -0.242100 -0.239564 -0.210434 -0.193729 -0.190350 -0.169464 -0.047244 -0.031025 -0.024177 0.001056 0.052158 0.074331 0.087780 0.092605 0.097626 0.106958 0.113169 0.115341 0.118711 0.120906 0.134946 0.147437 0.149466 0.150820 0.154866 0.160160 0.171178 0.180438 0.188179 0.194770 0.197478 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22.725296 22.811582 31.465058 31.512200 31.553953 31.575667 22.044906 22.045925 22.045165 22.045869 15.957841 15.957158 15.957078 15.956825 15.955635 15.955536 15.953423 15.953692 15.954656 15.955946 15.955421 15.956084 15.953935 1.825489 1.906490 1.899030 2.028870 1.553786 1.671712 1.570652 1.568020 1.517752 1.505336 1.515862 1.676173 1.656023 1.435505 1.543175 1.454360 1.493259 1.479189 1.492592 1.521095 1.261178 1.354001 1.478928 1.076047 0.883824 1.278122 1.045024 1.286891 0.990274 1.496192 1.220846 1.136287 1.195688 1.233400 1.493557 1.127287 1.398709 1.338371 1.897430 1.409575 1.173606 1.598746 1.914755 1.529282 1.719163 1.577816 1.456925 1.765549 1.248531 1.333913 1.072066 2.074295 1.284528 1.090659 1.734007 1.241348 1.221832 1.099655 1.183010 1.337402 0.983889 1.122742 1.195552 1.186950 1.189654 1.420907 1.650703 1.085890 1.795448 0.779306 1.599627 1.244234 1.875286 1.196851 1.218266 1.273023 1.204475 1.129444 1.263065 1.516414 1.356836 1.817204 1.862967 1.484640 1.288807 1.578232 1.852915 2.084361 1.495678 1.441031 1.776392 1.930165 1.879279 1.367342 1.391275 2.043563 2.503303 1.538612 2.233418 1.977936 1.549652 2.563504 2.006942 1.557352 1.902613 2.227911 2.264703 1.669511 2.478770 2.505436 1.574912 2.298495 2.685875 2.116407 1.612051 1.784854 2.636928 3.466044 2.169130 2.939240 2.256659 3.316037 2.102050 2.545985 2.004765 2.133519 2.120059 2.428409 2.212086 2.347061 2.733634 2.355374 2.808133 2.705361 3.181268 2.977030 2.626325 3.000133 2.958032 2.847579 2.968639 2.952997 2.604610 2.539518 2.805002 2.807157 2.744646 2.837983 2.535395 2.738072 2.795583 2.739549 2.835946 2.553078 2.668998 2.755641 2.646168 2.576423 2.565444 2.988865 2.976466 3.056010 2.913676 2.697071 3.901595 3.943350 3.222113 3.924548 57.410470 57.408618 57.399398 57.406231 57.412234 57.407520 57.392665 57.391387 57.401531 57.388280 57.388918 57.396124 57.384574 80.072216 80.071290 80.072153 80.070841 7.194749631089D+02 PT1542.800S 2018-01-19T02:24:54.000+01:00 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 N N N N 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 H H H -0.492510 -0.133268 -0.106181 -0.570795 0.393529 0.495454 0.344641 -0.706877 -0.350088 -0.445808 0.281148 -0.827468 -0.826495 -0.503844 0.281546 -0.055396 -0.792270 0.236306 0.295436 0.233777 0.304046 0.230232 0.226434 0.227396 0.223229 0.233570 0.223766 0.228616 0.229179 0.254612 0.230524 0.316977 0.320585 0.00000 -9.98369 -9.94629 -9.94444 -9.90843 -9.90089 -9.89768 -9.89759 -9.89266 -9.89027 -9.88687 -9.88679 -9.88509 -0.91404 -0.87563 -0.81607 -0.79941 -0.76869 -0.71051 -0.69016 -0.68332 -0.64871 -0.62639 -0.60399 -0.58869 -0.56140 -0.53959 -0.52294 -0.48939 -0.48186 -0.45604 -0.43572 -0.42524 -0.41720 -0.40520 -0.40056 -0.39484 -0.38103 -0.37283 -0.36450 -0.35627 -0.34949 -0.34356 -0.34215 -0.33846 -0.33339 -0.33155 -0.30264 -0.29577 -0.28897 -0.26076 -0.24210 -0.23956 -0.21043 -0.19373 -0.19035 -0.16946 -0.04724 -0.03102 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22.46633 22.53425 22.55730 22.60131 22.63295 22.63545 22.64916 22.69010 22.71710 22.72530 22.81158 31.46506 31.51220 31.55395 31.57567 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 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 -14.03567 -14.00679 -13.98459 -13.97851 -9.99423 -9.98369 -9.94629 -9.94444 -9.90843 -9.90089 -9.89768 -9.89759 -9.89266 -9.89027 -9.88687 -9.88679 -9.88509 -0.91404 -0.87563 -0.81607 -0.79941 -0.76869 -0.71051 -0.69016 -0.68332 -0.64871 -0.62639 -0.60399 -0.58869 -0.56140 -0.53959 -0.52294 -0.48939 -0.48186 -0.45604 -0.43572 -0.42524 -0.41720 -0.40520 -0.40056 -0.39484 -0.38103 -0.37283 -0.36450 -0.35627 -0.34949 -0.34356 -0.34215 -0.33846 -0.33339 -0.33155 -0.30264 -0.29577 -0.28897 -0.26076 -0.24210 -0.23956 -0.21043 -0.19373 -0.19035 -0.16946 -0.04724 -0.03102 -0.02418 0.00106 0.05216 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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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 1.15907 0.83118 0.81678 0.75982 0.96350 0.98292 1.18616 0.11709 0.17583 0.47856 1.15961 0.83045 0.87317 0.73557 1.03316 1.00132 0.93658 0.13788 0.09303 0.33020 1.15972 0.83037 0.88393 0.73413 1.08508 0.94347 0.91241 0.24951 -0.00491 0.31909 1.15906 0.83135 0.82248 0.72274 0.99945 0.95467 1.20152 0.17488 0.18545 0.53897 1.17440 0.81394 0.75514 0.40114 0.90387 0.90740 0.76531 -0.10577 -0.20423 0.20167 1.17439 0.81408 0.76451 0.31313 0.82760 0.93585 0.80882 -0.08511 -0.21019 0.19579 1.17438 0.81398 0.75204 0.40972 0.89848 0.90397 0.78193 -0.06613 -0.21245 0.21078 1.17432 0.81401 0.74301 0.57151 0.91351 0.91244 0.80954 0.22736 0.24491 0.28627 1.17433 0.81404 0.75050 0.54802 0.95408 0.90388 0.77411 0.08303 0.10670 0.24262 1.17440 0.81400 0.75175 0.55210 0.91787 0.93243 0.75976 0.07125 0.18559 0.26410 1.17440 0.81417 0.77755 0.22685 0.87155 0.89656 0.78241 0.02967 -0.04536 0.18309 1.17419 0.81430 0.72300 0.73393 0.90349 0.90601 0.92078 0.19519 0.21539 0.23061 1.17420 0.81430 0.72258 0.73237 0.88911 0.92136 0.91851 0.17570 0.23989 0.22891 1.17422 0.81417 0.73566 0.53413 0.89643 0.91263 0.85894 0.04265 0.23464 0.29856 1.17450 0.81408 0.77481 0.32986 0.93242 0.87044 0.72808 -0.01842 -0.09008 0.20721 1.17444 0.81428 0.78479 0.24021 0.88578 0.86460 0.77895 0.29251 0.02239 0.18775 1.17419 0.81430 0.72574 0.71763 0.89375 0.92030 0.92181 0.19211 0.21195 0.20738 0.51728 0.26415 0.50698 0.18567 0.51735 0.25803 0.49976 0.19612 0.51259 0.26069 0.50815 0.26576 0.50820 0.26586 0.50856 0.26895 0.51218 0.25788 0.50849 0.26882 0.51303 0.26591 0.50727 0.26500 0.50712 0.24019 0.50713 0.26435 0.49022 0.18731 0.48901 0.18240 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 N N N N 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 H H H -0.470904 -0.130964 -0.112798 -0.590589 0.387125 0.461141 0.333319 -0.696885 -0.351324 -0.423257 0.289112 -0.816879 -0.816921 -0.502025 0.277114 -0.045684 -0.779158 0.218574 0.307354 0.224616 0.304120 0.226713 0.226088 0.225941 0.222491 0.229945 0.222681 0.221064 0.227727 0.252685 0.228521 0.322471 0.328589 0.00000 -4.73112853e-01 -4.49670280e-01 -1.27811731e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2025 -1.1429 -0.0325 1.6594 -94.1971 -80.6852 -107.0063 1.0827 0.3425 1.2518 -0.2343 13.2777 -13.0434 1.0827 0.3425 1.2518 -43.3792 29.3979 -20.2004 37.5479 -0.4475 -6.4775 4.9721 -2.2795 -2.4456 1.8936 -6716.5035 -1039.3440 -140.4329 61.8145 -54.2799 166.8307 -6.4812 -59.4916 -27.6504 -1186.1702 -1208.1698 -250.8661 2.2624 -7.3930 17.2968 0 -723.0657286 5.418E-9 1.126E-4 -0.1741774,9.8716578,-9.6974804,0.8049651,0.2546462,0.9307153 C01 [X(C13H16N4)] -0.4731129 -0.4496703 -0.0127812 @ -0.000018995 0.000229089 -0.000056660 0.000022228 0.000033842 -0.000191808 -0.000117009 0.000193832 -0.000237789 0.000025285 -0.000019069 0.000085757 0.000059055 -0.000166554 -0.000011215 0.000147745 -0.000177855 0.000066899 0.000012122 0.000148863 -0.000012400 -0.000015806 0.000143445 0.000016853 0.000237379 -0.000014081 0.000022970 -0.000051401 0.000016508 0.000004886 -0.000049042 -0.000010510 -0.000122729 -0.000075325 -0.000059962 -0.000015011 -0.000050030 0.000033132 -0.000011963 -0.000062732 -0.000010256 0.000047681 0.000083357 0.000070238 -0.000117090 -0.000060557 -0.000215952 0.000769561 0.000099404 -0.000045102 -0.000006593 0.000007432 -0.000111057 -0.000019395 0.000002801 0.000030070 -0.000041147 -0.000009902 0.000060150 0.000019964 -0.000027326 -0.000017641 -0.000009321 0.000069005 -0.000048309 -0.000016192 -0.000035932 0.000041813 0.000050332 -0.000059681 0.000028800 -0.000039553 -0.000059362 -0.000033956 0.000057661 0.000058742 0.000074942 -0.000001629 -0.000047442 -0.000047649 -0.000035479 -0.000014236 -0.000124965 0.000048445 -0.000043042 -0.000047705 -0.000018373 -0.000015780 0.000047599 0.000005431 -0.000005110 -0.000052505 0.000035439 -0.000057674 0.000033216 -0.000141711 0.000051832 0.000017587 -0.000125824 212.1658999999999 AuxInfo=1/0/N:13,12,17,10,9,8,14,7,5,15,6,11,16,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:33NN2N2NC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s5s6;s6;s7s9;s1s2;s5;s7;s11;s3s14;s2s3s4;s15;s8;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000241826 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1658999999999 0 1 AuxInfo=1/0/N:13,12,17,10,9,8,14,7,5,15,6,11,16,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:33NN2N2NC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s5s6;s6;s7s9;s1s2;s5;s7;s11;s3s14;s2s3s4;s15;s8;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10352.inp" -scrdir="/scratch/" chk=000241826-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 000241826 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 14 14 14 14 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 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 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| 0.000771 0.000112 0.040833 0.007579 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.551043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.2887967598 202 472 202 61 61 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 0 212.1658999999999 AuxInfo=1/0/N:13,12,17,10,9,8,14,7,5,15,6,11,16,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:33NN2N2NC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s5s6;s6;s7s9;s1s2;s5;s7;s11;s3s14;s2s3s4;s15;s8;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.390902 0.000000 4.196381 2.459617 0.000000 4.728329 2.338123 2.337316 0.000000 3.738157 5.450597 7.742050 7.525826 0.000000 1.421090 3.026372 5.264195 5.235768 2.478418 0.000000 4.282212 5.420446 7.851694 7.203600 1.428957 2.864021 0.000000 2.421583 4.425912 6.560652 6.658585 1.410818 1.423296 2.450637 0.000000 2.512017 2.964357 5.417729 4.759221 2.854023 1.417830 2.480622 2.445671 0.000000 3.772147 4.329430 6.789036 5.900335 2.439693 2.436806 1.414890 2.787193 1.410714 0.000000 1.392172 1.366327 2.804506 3.569398 5.024227 2.567048 5.353579 3.776581 3.152211 4.553787 0.000000 4.955637 6.883087 9.091515 9.015682 1.518616 3.862100 2.561184 2.538343 4.372490 3.842289 6.314539 0.000000 5.800273 6.828897 9.281180 8.442850 2.566434 4.381967 1.518099 3.851200 3.864647 2.550176 6.853042 2.986602 0.000000 2.426261 2.438914 2.430410 4.089309 6.158993 3.807607 6.661714 4.808624 4.565539 5.955585 1.430945 7.310165 8.175811 0.000000 3.699902 2.803648 1.372582 3.573196 7.425555 4.993726 7.783982 6.119450 5.503791 6.914391 2.434302 8.645921 9.276985 1.409490 0.000000 3.613255 1.372411 1.374208 1.376911 6.822888 4.392836 6.750576 5.780800 4.274460 5.590301 2.322677 8.252884 8.122987 2.712409 2.326684 0.000000 4.978631 4.316647 2.456753 4.793855 8.711099 6.346467 9.183876 7.352701 6.972286 8.381810 3.844314 9.834073 10.690830 2.552773 1.513655 3.704706 0.000000 2.619079 4.922657 6.795012 7.240125 2.165365 2.183254 3.441732 1.099286 3.440815 3.886471 4.002028 2.722245 4.729187 4.750754 6.139217 6.212503 7.212122 0.000000 2.760314 2.246950 4.677440 3.732929 3.943691 2.167796 3.471523 3.431087 1.089719 2.191976 2.884109 5.462076 4.741747 4.302386 4.998682 3.422135 6.507425 4.337390 0.000000 4.664895 4.757676 7.175922 5.939189 3.432774 3.424629 2.167612 3.884269 2.160866 1.097083 5.245264 4.724640 2.740354 6.674375 7.489559 5.883083 8.990268 4.983551 2.510753 0.000000 1.021928 3.269966 4.690950 5.574846 3.915308 2.064182 4.750519 2.505388 3.377017 4.500488 2.034245 4.887130 6.243286 2.510933 3.911751 4.356890 4.967469 2.248848 3.757803 5.476973 0.000000 4.895547 7.053827 9.091872 9.296244 2.180539 4.060494 3.481653 2.637964 4.876387 4.620178 6.287411 1.103323 4.079534 7.103067 8.488172 8.397437 9.556854 2.352667 5.942525 5.593887 4.600407 0.000000 5.646667 7.487407 9.724605 9.559570 2.182611 4.518905 2.886304 3.277783 4.893343 4.212583 6.979074 1.107096 2.952727 7.997639 9.315750 8.851587 10.515263 3.496425 5.964578 4.979217 5.609336 1.785266 0.000000 5.649212 7.486829 9.725739 9.557703 2.181987 4.519734 2.882562 3.279443 4.892201 4.209518 6.980412 1.107016 2.946043 8.000036 9.318190 8.850791 10.519342 3.500171 5.963594 4.974983 5.614167 1.785557 1.775256 0.000000 6.293445 7.452654 9.881210 9.116147 2.897116 4.908140 2.186515 4.224495 4.526662 3.293204 7.400814 2.956159 1.107482 8.680547 9.819891 8.757077 11.203164 4.984999 5.428795 3.518561 6.651291 4.021790 2.512115 3.068615 0.000000 6.287444 6.948951 9.404199 8.300754 3.480276 4.877380 2.173804 4.624395 4.054765 2.644620 7.184320 4.077875 1.103299 8.568905 9.558467 8.162108 11.021133 5.595654 4.740888 2.368998 6.864570 5.162590 4.016831 4.011962 1.784657 0.000000 6.293502 7.448882 9.878346 9.110488 2.900043 4.907695 2.186597 4.226132 4.524361 3.290366 7.399055 2.962061 1.107619 8.679378 9.818364 8.752594 11.202934 4.987763 5.425784 3.513808 6.653315 4.025791 3.083338 2.511331 1.776058 1.784634 0.000000 2.680258 3.430192 3.417953 5.183671 6.219427 4.094394 6.937357 4.814704 5.107712 6.433530 2.207933 7.194049 8.451910 1.094379 2.181388 3.806779 2.783853 4.507003 5.045093 7.264915 2.319073 6.825636 7.899547 7.902786 8.891921 8.967550 8.891630 0.000000 5.206716 4.839905 3.205885 5.488193 8.869809 6.593597 9.436005 7.492569 7.328064 8.720571 4.214767 9.911988 10.945943 2.872782 2.173269 4.363964 1.105597 7.254288 6.949775 9.385172 5.063058 9.562551 10.671846 10.529216 11.496508 11.334557 11.360169 2.834643 0.000000 5.830066 4.775051 2.502566 4.709168 9.564575 7.141229 9.926772 8.240880 7.611722 9.018813 4.581712 10.753631 11.414249 3.445607 2.148003 3.873144 1.100725 8.183182 7.019679 9.529517 5.934791 10.535165 11.424105 11.424872 11.957884 11.662469 11.954320 3.839710 1.794419 0.000000 5.217153 4.835763 3.190910 5.470631 8.881171 6.601746 9.441826 7.505880 7.329178 8.721713 4.220364 9.927290 10.951028 2.886117 2.172391 4.352671 1.105715 7.272862 6.945710 9.382556 5.079555 9.582445 10.537129 10.692641 11.365030 11.335451 11.505464 2.861989 1.782049 1.793649 0.000000 4.816964 2.514812 3.265233 1.015597 7.154462 5.043366 6.658419 6.451537 4.311181 5.293069 3.871638 8.668588 7.794357 4.677301 4.395398 2.075575 5.710020 7.163015 3.228809 5.184190 5.757907 9.062608 9.166203 9.165263 8.487299 7.552512 8.482903 5.756754 6.373651 5.696954 6.354458 0.000000 5.626229 3.259978 2.497126 1.015946 8.535693 6.221385 8.217113 7.641653 5.775116 6.905465 4.383051 10.021070 9.443144 4.660172 3.860240 2.066410 4.835972 8.182584 4.745731 6.904307 6.415029 10.279289 10.565534 10.565467 10.115024 9.271582 10.111010 5.737068 5.566387 4.518765 5.541471 1.774598 0.000000 C13H16N4 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 0 212.1658999999999 AuxInfo=1/0/N:13,12,17,10,9,8,14,7,5,15,6,11,16,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:33NN2N2NC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s5s6;s6;s7s9;s1s2;s5;s7;s11;s3s14;s2s3s4;s15;s8;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1854791 0.2015040 0.1727919 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= 9045 NPrTT= 46158 LenC2= 7866 LenP2D= 25501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.46D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -722.729728668714 -722.818375763642 -0.088647094928 -723.019844619666 -0.201468856024 -723.010855498601 0.008989121065 -723.062525389396 -0.051669890795 -723.065465147566 -0.002939758170 -723.065587773675 -0.000122626109 -723.065646841610 -0.000059067935 -723.065649638149 -0.000002796539 -723.065713325678 -0.000063687529 -723.065713444329 -0.000000118651 -723.065713564082 -0.000000119753 -723.065713661439 -0.000000097358 -723.065713668208 -0.000000006769 -723.065713668717 -0.000000000508 -723.065713668779 -0.000000000062 -723.065713668785 -0.000000000006 -723.065713669 17 7.194750042016e+02 -3.888282285770e+03 1.342452771140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389167. 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= 20503 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= 8.60D-15 1.00D-09 XBig12= 6.64D+02 1.97D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.55D+02 2.87D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 4.58D-01 8.22D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 1.34D-04 1.31D-03. 65 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.06D-08 2.27D-05. 13 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 2.81D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 1.08D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 476 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.341 -1.779 187.866 0.041 -0.004 81.901 496.492 8.456 389.416 0.049 -0.045 127.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1872.600S 2018-01-19T02:32:53.000+01:00 -14.03567 -14.00679 -13.98459 -13.97851 -9.99423 -9.98369 -9.94629 -9.94444 -9.90842 -9.90089 -9.89768 -9.89759 -9.89266 -9.89027 -9.88687 -9.88679 -9.88509 -0.91404 -0.87564 -0.81607 -0.79941 -0.76868 -0.71051 -0.69016 -0.68332 -0.64871 -0.62639 -0.60399 -0.58869 -0.56140 -0.53959 -0.52294 -0.48939 -0.48186 -0.45604 -0.43572 -0.42524 -0.41720 -0.40520 -0.40056 -0.39484 -0.38103 -0.37283 -0.36451 -0.35627 -0.34949 -0.34356 -0.34215 -0.33846 -0.33339 -0.33155 -0.30264 -0.29577 -0.28897 -0.26076 -0.24210 -0.23956 -0.21043 -0.19373 -0.19035 -0.16946 -0.04725 -0.03103 -0.02418 0.00106 0.05216 0.07433 0.08778 0.09260 0.09762 0.10696 0.11317 0.11534 0.11871 0.12091 0.13495 0.14744 0.14946 0.15082 0.15487 0.16016 0.17117 0.18043 0.18818 0.19478 0.19748 0.20217 0.20839 0.21809 0.22455 0.23505 0.24448 0.25340 0.25403 0.26804 0.27131 0.27540 0.27770 0.28674 0.29167 0.29574 0.30550 0.31387 0.31770 0.33194 0.33974 0.34022 0.35549 0.36554 0.36881 0.37292 0.37438 0.37567 0.38712 0.39166 0.39652 0.40250 0.40816 0.41663 0.41905 0.42133 0.42903 0.43975 0.45061 0.45064 0.46972 0.48187 0.49139 0.49797 0.51449 0.52610 0.52973 0.55557 0.56975 0.58496 0.58631 0.60091 0.63268 0.64025 0.64122 0.66318 0.67759 0.70240 0.71568 0.72114 0.74892 0.78146 0.79785 0.81290 0.82654 0.84999 0.86851 0.88627 0.90095 0.91362 0.92648 0.93482 0.95491 0.98479 0.99896 1.00808 1.00918 1.03045 1.03489 1.04713 1.06886 1.07862 1.09740 1.12152 1.13167 1.15246 1.15865 1.19506 1.20943 1.21510 1.26106 1.29970 1.32272 1.34727 1.35143 1.36898 1.41826 1.46284 1.48514 1.56057 22.31225 22.37823 22.46633 22.53425 22.55730 22.60131 22.63295 22.63545 22.64916 22.69010 22.71710 22.72530 22.81158 31.46506 31.51220 31.55395 31.57567 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 N N N N 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 H H H -0.470945 -0.130999 -0.112850 -0.590598 0.387161 0.461189 0.333319 -0.696871 -0.351365 -0.423253 0.289103 -0.816908 -0.816975 -0.502078 0.277202 -0.045609 -0.779156 0.218574 0.307376 0.224621 0.304128 0.226717 0.226088 0.225937 0.222502 0.229953 0.222690 0.221071 0.227726 0.252683 0.228516 0.322465 0.328585 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 N N N N C C C C C C C C C C C C C -0.166817 -0.130999 -0.112850 0.060452 0.387161 0.461189 0.333319 -0.478297 -0.043989 -0.198632 0.289103 -0.138165 -0.141830 -0.281007 0.277202 -0.045609 -0.070231 0.00000 -4.65094872e-01 -4.57857850e-01 1.61307502e-02 3.00340617e+02 -1.77865960e+00 1.87866211e+02 4.10780259e-02 -4.45283814e-03 8.19014509e+01 -90.4575 -11.8851 -9.4369 -2.2443 -0.0009 -0.0007 0.0003 29.0914 38.6978 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 -90.4521 28.9520 38.6109 84.0350 114.0033 122.1962 160.6722 179.2492 193.4443 209.2580 210.5428 228.1845 239.1342 287.0787 309.2176 337.2707 406.7860 444.2902 445.9846 462.3826 505.2431 528.3019 536.0053 564.1559 569.2742 584.8011 603.9392 623.8909 674.7775 694.2338 723.6764 746.0397 763.0686 773.5856 824.7944 847.5556 868.3543 898.5184 919.8301 946.4581 979.2410 989.3820 993.0702 1007.3997 1028.7633 1046.6976 1051.5498 1063.1728 1104.5690 1127.4438 1172.5333 1195.7533 1228.8838 1264.4608 1278.1917 1301.9923 1336.6264 1382.8994 1389.8040 1390.4803 1402.3137 1406.1557 1416.2927 1460.7935 1462.1330 1468.5793 1469.1071 1474.6043 1477.9611 1481.8287 1504.4523 1508.4730 1559.9279 1568.0545 1598.8171 1609.8219 1630.6700 2965.0632 2969.2348 2987.4911 3035.1496 3042.6812 3067.7321 3079.4043 3082.2232 3094.5130 3118.7156 3121.9189 3146.9518 3199.8242 3536.9284 3564.3523 3724.7788 1.0253 3.6839 4.3939 4.4538 1.1542 2.5171 1.1458 3.7197 3.5051 4.2503 4.3619 3.9670 3.8829 2.5029 3.1121 3.5318 3.1235 1.2236 2.7079 2.8787 4.8581 1.1096 5.3842 1.8892 6.1994 3.4134 5.6615 1.5661 4.1807 5.5837 2.5497 4.1256 5.5828 4.4611 1.7280 1.2918 1.5739 3.2486 8.5356 2.0458 1.3226 1.7241 1.6621 1.7235 1.4397 1.5827 1.6389 2.7972 2.4036 1.9131 1.6185 1.6915 1.7692 2.3795 4.3637 2.1084 3.3534 1.7283 1.7732 1.3645 1.5138 2.9263 2.4508 1.0473 1.3101 1.1436 1.0469 1.0460 1.2085 2.7067 2.5670 3.5310 5.6849 3.1433 2.6222 1.9188 6.0736 1.0377 1.0376 1.0379 1.0970 1.0969 1.0974 1.0982 1.0978 1.0905 1.0984 1.0905 1.0927 1.0941 1.0753 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