Gaussian 09 GINC-KIMIK2027 CBGUSER 000259148 EM64L-G09RevD.01 21-Feb-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 210.16989999999993 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,7,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s1;s1s2;s4;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27597.inp" -scrdir="/scratch/" chk=000259148.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 000259148 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 4 4 4 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 7 8 6 8 5 28 5 6 9 10 11 12 18 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26 27 1.4458 1.4557 1.4137 1.4138 1.3105 1.296 1.0142 1.4842 1.4145 1.4099 1.4148 1.4051 1.4031 1.1051 1.3882 1.0905 1.3857 1.0911 1.3968 1.0882 1.3971 1.0906 1.4093 1.0888 1.0907 1.3989 1.0896 1.3988 1.0898 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 5 5 5 6 1 1 3 2 2 4 1 1 11 1 1 2 4 4 13 6 6 14 7 7 15 7 7 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 8 28 6 9 9 3 4 4 4 10 10 11 12 12 2 18 18 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 16 27 27 121.1666 120.4639 118.3593 118.8399 119.488 120.4882 120.7221 118.7897 116.9979 114.3269 128.6751 121.1051 118.2966 120.5984 118.6029 120.2202 121.1564 124.7506 116.0113 119.2363 120.4258 119.9182 119.656 119.3523 118.9937 121.654 118.9759 120.8032 120.2103 118.9397 120.3756 120.6628 120.3412 120.2008 119.4581 120.4925 120.1067 119.4009 120.4001 119.6253 119.9733 120.468 119.5468 119.985 120.0545 119.9708 119.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 5 5 8 8 5 5 7 7 8 8 6 6 28 28 6 6 9 9 5 5 9 9 5 5 6 6 2 2 4 4 1 1 12 12 1 1 11 11 4 4 19 19 6 6 20 20 7 7 21 21 7 7 22 22 9 9 23 23 11 11 25 25 12 12 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 7 7 7 7 8 8 8 8 6 6 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 3 4 3 4 11 12 11 12 2 18 2 18 4 10 1 18 1 4 1 3 1 3 2 10 2 10 13 19 13 19 14 20 14 20 15 21 15 21 16 22 16 22 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 27 -3.0455 177.064 178.1327 -1.7577 -122.8903 58.7385 55.9556 -122.4155 0.8458 -178.6568 -178.0086 2.4888 -0.8015 179.182 0.5148 -179.9974 179.163 -0.9649 1.4687 -178.4063 -178.5806 1.5444 -0.2429 179.7739 179.8054 -0.1777 -179.8233 0.2226 0.1283 -179.8258 -179.8782 0.1005 0.1054 -179.9159 -177.5785 3.6062 0.7767 -178.0385 177.8744 -3.8197 -0.4545 177.8515 -0.0074 179.9989 179.9469 -0.0469 0.0184 179.9926 -179.9598 0.0145 -0.3996 -179.9746 178.4229 -1.1521 -0.2481 179.5685 -178.549 1.2676 -0.0677 179.9578 179.9261 -0.0484 -0.2885 -179.8211 179.2851 -0.2476 0.6186 -179.8487 -179.1972 0.3355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 157 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7001 LenP2D= 23658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.50D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00739 0.01133 0.01214 0.01537 0.01612 0.01769 0.01835 0.01965 0.02023 0.02028 0.02043 0.02081 0.02089 0.02096 0.02104 0.02107 0.02110 0.02116 0.02117 0.02120 0.02133 0.02162 0.02184 0.02554 0.04053 0.13007 0.15320 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16255 0.20766 0.21910 0.22003 0.22181 0.22706 0.23398 0.23657 0.24531 0.24642 0.24988 0.25091 0.31998 0.33129 0.33245 0.34645 0.34729 0.34742 0.34768 0.34842 0.34889 0.34962 0.35003 0.35099 0.37446 0.38133 0.40659 0.40910 0.41362 0.41688 0.42696 0.43401 0.43479 0.44348 0.45079 0.45656 0.45841 0.46399 0.46912 0.48366 0.53097 0.60091 0.65091 RFO step: Lambda=-3.36087288D-07. 1 2 0.00140850 0.00000082 0.00000062 0.00000039 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 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 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 2.72279 2.74813 2.64663 2.67169 2.48919 2.48239 1.95704 2.81975 2.70859 2.68282 2.68488 2.67387 2.67178 2.06781 2.65759 2.07253 2.65431 2.06758 2.67036 2.07071 2.66541 2.06307 2.68478 2.06926 2.06971 2.66961 2.06984 2.67460 2.06985 2.07007 2.11285 2.11452 2.05552 2.03556 1.96634 2.09599 2.11350 2.07369 2.05426 1.98112 2.24776 2.13108 2.05911 2.09298 2.07180 2.10947 2.10127 2.20739 1.99909 2.07655 2.10996 2.09490 2.07833 2.10091 2.05377 2.12851 2.09110 2.09154 2.10031 2.08429 2.08854 2.11014 2.09475 2.09264 2.09579 2.09407 2.09520 2.09391 2.09600 2.08786 2.09927 2.10436 2.08440 2.09443 2.08928 2.09699 2.09689 -0.05642 3.07575 3.11196 -0.03905 -2.21174 0.96842 0.90394 -2.19909 0.02947 -3.09295 -3.08619 0.07458 -0.02163 3.12610 0.00300 3.12466 3.11900 -0.01151 0.02123 -3.13107 -3.11641 0.01448 0.00859 -3.13925 -3.13687 -0.00152 3.13752 -0.00307 -0.00017 -3.14076 3.13776 -0.00350 0.00216 -3.13910 -3.08993 0.07520 0.01328 -3.10477 3.09498 -0.06880 -0.00739 3.11201 0.00123 -3.14127 -3.14135 -0.00066 -0.00110 3.14124 3.14015 -0.00070 -0.00916 -3.13965 3.10877 -0.02172 -0.00261 3.13945 -3.12173 0.02033 -0.00060 3.14025 -3.14129 -0.00043 -0.00074 -3.13512 3.12968 -0.00470 0.00667 3.14105 -3.13539 -0.00101 0.00011 0.00000 0.00005 -0.00003 -0.00006 -0.00003 -0.00004 -0.00004 0.00000 0.00002 0.00000 0.00005 0.00004 -0.00002 0.00003 0.00001 0.00004 0.00000 0.00001 0.00001 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00020 -0.00007 -0.00013 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00018 0.00000 -0.00018 -0.00003 0.00001 0.00002 -0.00009 0.00012 -0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00010 0.00014 0.00008 -0.00004 -0.00002 0.00010 0.00001 -0.00012 -0.00006 -0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00006 -0.00002 -0.00006 -0.00001 -0.00002 -0.00005 -0.00001 -0.00005 -0.00004 -0.00003 -0.00003 -0.00008 -0.00004 -0.00007 -0.00004 -0.00003 0.00018 -0.00012 -0.00006 0.00003 0.00039 0.00001 0.00000 -0.00001 0.00015 0.00007 -0.00022 0.00000 -0.00002 0.00002 -0.00005 0.00012 -0.00007 0.00002 0.00016 -0.00017 0.00000 0.00004 -0.00004 -0.00004 0.00005 -0.00001 0.00002 0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00005 -0.00004 0.00002 0.00002 -0.00030 0.00013 -0.00008 0.00035 0.00062 0.00078 0.00040 0.00057 -0.00025 -0.00003 -0.00004 0.00018 -0.00001 0.00001 0.00006 -0.00017 0.00034 -0.00016 -0.00029 0.00018 -0.00026 0.00022 0.00014 0.00012 0.00011 0.00009 -0.00010 -0.00007 -0.00007 -0.00004 -0.00007 -0.00004 -0.00005 -0.00002 0.00002 0.00013 -0.00014 -0.00003 -0.00009 -0.00006 0.00008 0.00011 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00008 0.00005 -0.00003 -0.00005 0.00004 -0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00007 -0.00001 -0.00010 -0.00002 -0.00004 0.00003 -0.00006 -0.00019 0.00008 -0.00001 -0.00008 -0.00015 -0.00020 -0.00008 0.00003 0.00007 0.00001 0.00011 0.00002 -0.00006 0.00010 0.00003 0.00012 -0.00001 0.00000 0.00004 0.00008 -0.00003 0.00006 0.00004 0.00006 0.00013 0.00007 0.00005 0.00007 0.00002 0.00051 -0.00021 -0.00030 0.00015 -0.00033 0.00006 0.00000 -0.00005 0.00021 0.00016 -0.00036 -0.00021 0.00007 0.00014 -0.00032 0.00027 0.00003 0.00005 -0.00017 0.00012 -0.00004 0.00001 0.00003 -0.00008 0.00007 0.00002 0.00001 0.00011 -0.00013 -0.00006 0.00008 -0.00002 0.00007 -0.00004 -0.00002 -0.00002 0.00005 -0.00003 -0.00001 -0.00005 0.00006 0.00007 -0.00013 0.00006 -0.00004 0.00002 0.00002 -0.00032 0.00000 -0.00029 0.00003 -0.00218 -0.00176 -0.00221 -0.00179 0.00024 0.00069 0.00026 0.00070 -0.00026 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0.00010 -0.00005 0.00006 -0.00007 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00002 0.00011 -0.00012 0.00001 -0.00008 0.00005 0.00004 -0.00061 0.00012 -0.00036 0.00038 -0.00156 -0.00098 -0.00180 -0.00122 -0.00001 0.00065 0.00022 0.00088 -0.00027 -0.00009 -0.00007 -0.00076 0.00035 -0.00052 -0.00067 0.00017 -0.00060 0.00024 0.00066 0.00048 0.00059 0.00040 -0.00045 -0.00041 -0.00037 -0.00033 -0.00034 -0.00025 -0.00016 -0.00007 0.00034 0.00054 -0.00023 -0.00002 -0.00043 -0.00047 0.00017 0.00013 0.00009 0.00000 0.00006 -0.00004 -0.00012 -0.00005 -0.00022 -0.00015 0.00011 0.00017 -0.00009 -0.00004 0.00001 0.00000 0.00005 0.00004 0.00015 0.00009 0.00025 0.00018 0.00007 -0.00005 0.00001 -0.00011 -0.00013 -0.00001 -0.00012 0.00000 2.72283 2.74808 2.64679 2.67164 2.48909 2.48234 1.95685 2.81955 2.70856 2.68285 2.68487 2.67398 2.67181 2.06777 2.65763 2.07253 2.65437 2.06755 2.67034 2.07071 2.66548 2.06298 2.68480 2.06928 2.06973 2.66965 2.06987 2.67458 2.06988 2.07007 2.11354 2.11419 2.05516 2.03574 1.96640 2.09606 2.11349 2.07363 2.05461 1.98135 2.24718 2.13087 2.05915 2.09314 2.07143 2.10986 2.10123 2.20745 1.99908 2.07649 2.10992 2.09495 2.07831 2.10079 2.05388 2.12851 2.09113 2.09167 2.10014 2.08423 2.08864 2.11009 2.09481 2.09258 2.09580 2.09408 2.09522 2.09389 2.09603 2.08781 2.09929 2.10447 2.08428 2.09444 2.08920 2.09704 2.09693 -0.05703 3.07587 3.11160 -0.03867 -2.21330 0.96744 0.90214 -2.20031 0.02946 -3.09230 -3.08597 0.07546 -0.02190 3.12601 0.00294 3.12390 3.11935 -0.01203 0.02055 -3.13090 -3.11701 0.01472 0.00925 -3.13877 -3.13628 -0.00112 3.13708 -0.00348 -0.00054 -3.14109 3.13742 -0.00374 0.00200 -3.13917 -3.08960 0.07574 0.01305 -3.10479 3.09456 -0.06927 -0.00723 3.11213 0.00132 -3.14127 -3.14129 -0.00070 -0.00121 3.14119 3.13993 -0.00086 -0.00905 -3.13948 3.10868 -0.02176 -0.00260 3.13945 -3.12168 0.02037 -0.00045 3.14034 -3.14104 -0.00025 -0.00067 -3.13517 3.12969 -0.00480 0.00654 3.14104 -3.13551 -0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000037 0.006041 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.543238e-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 1 1 1 2 2 3 3 4 4 4 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 7 8 6 8 5 28 5 6 9 10 11 12 18 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26 27 1.4408 1.4542 1.4005 1.4138 1.3172 1.3136 1.0356 1.4921 1.4333 1.4197 1.4208 1.4149 1.4138 1.0942 1.4063 1.0967 1.4046 1.0941 1.4131 1.0958 1.4105 1.0917 1.4207 1.095 1.0952 1.4127 1.0953 1.4153 1.0953 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 6 5 5 5 6 1 1 3 2 2 4 1 1 11 1 1 2 4 4 13 6 6 14 7 7 15 7 7 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 8 28 6 9 9 3 4 4 4 10 10 11 12 12 2 18 18 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 16 27 27 121.0575 121.153 117.7725 116.6289 112.6631 120.0914 121.0945 118.8137 117.7002 113.5098 128.7873 122.102 117.9783 119.9188 118.7052 120.8638 120.3938 126.474 114.5396 118.9776 120.8921 120.0286 119.0793 120.3734 117.6722 121.9544 119.8109 119.8362 120.339 119.421 119.6647 120.9018 120.0203 119.8996 120.0801 119.9816 120.0462 119.9721 120.0922 119.6256 120.2792 120.5707 119.4272 120.0021 119.7071 120.1487 120.1429 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 5 5 8 8 5 5 7 7 8 8 6 6 28 28 6 6 9 9 5 5 9 9 5 5 6 6 2 2 4 4 1 1 12 12 1 1 11 11 4 4 19 19 6 6 20 20 7 7 21 21 7 7 22 22 9 9 23 23 11 11 25 25 12 12 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 7 7 7 7 8 8 8 8 6 6 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 3 4 3 4 11 12 11 12 2 18 2 18 4 10 1 18 1 4 1 3 1 3 2 10 2 10 13 19 13 19 14 20 14 20 15 21 15 21 16 22 16 22 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 -3.2326 176.2275 178.3025 -2.2374 -126.7232 55.4863 51.792 -125.9985 1.6883 -177.2131 -176.8254 4.2731 -1.2391 179.1121 0.1721 179.0297 178.7054 -0.6595 1.2163 -179.3969 -178.5573 0.8295 0.4921 -179.8657 -179.7292 -0.087 179.7669 -0.176 -0.0095 -179.9525 179.7804 -0.2004 0.1237 -179.8571 -177.0401 4.3086 0.7611 -177.8902 177.3296 -3.9419 -0.4237 178.3048 0.0705 -179.9814 -179.986 -0.0379 -0.0627 179.9798 179.9172 -0.0403 -0.5247 -179.8888 178.1197 -1.2445 -0.1495 179.8773 -178.8619 1.1649 -0.0344 179.9232 -179.9824 -0.0249 -0.0426 -179.6291 179.3173 -0.2692 0.3824 179.969 -179.6445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,7,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s1;s1s2;s4;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414114 0.000000 2.339088 4.188153 0.000000 2.461932 2.462897 2.507271 0.000000 1.445829 2.898705 1.296012 1.484169 0.000000 2.799356 1.413785 3.747752 1.414509 2.516718 0.000000 1.455661 3.700243 2.789717 3.826774 2.527408 4.251081 0.000000 1.413663 1.310525 3.632952 2.777448 2.482212 2.345998 2.464207 0.000000 3.773272 3.736031 3.021125 1.409902 2.515676 2.430961 5.031748 4.185448 0.000000 4.213468 2.428324 4.957922 2.457599 3.817377 1.414790 5.663363 3.620698 2.813724 0.000000 2.459998 4.275803 3.881063 4.779369 3.603415 5.023925 1.405093 3.031512 6.007512 6.385492 0.000000 2.478673 4.731551 2.971902 4.540185 3.148451 5.150775 1.403137 3.558468 5.583116 6.546421 2.446043 0.000000 4.888982 4.207928 4.406772 2.428391 3.789237 2.794442 6.244154 4.990441 1.388151 2.426625 7.159339 6.865016 0.000000 5.064176 3.695498 5.210248 2.814080 4.298232 2.417427 6.507735 4.762313 2.426872 1.385747 7.319715 7.277046 1.409337 0.000000 3.737335 5.619149 4.836081 6.087904 4.807253 6.396839 2.413874 4.342907 7.267435 7.768988 1.396774 2.807823 8.474016 8.692360 0.000000 3.749299 5.971442 4.145631 5.902703 4.477815 6.496280 2.412032 4.723838 6.922249 7.900984 2.806234 1.397115 8.227878 8.656453 2.423498 0.000000 4.240444 6.345029 4.948304 6.563947 5.164039 7.029213 2.785435 5.041916 7.665805 8.437457 2.425954 2.427012 8.947835 9.287372 1.398858 1.398789 0.000000 2.142386 2.086459 4.480123 3.882156 3.455127 3.356207 2.606133 1.105069 5.290483 4.513439 2.809427 3.681425 6.069595 5.744893 3.959875 4.616440 4.730528 0.000000 4.152089 4.627079 2.733977 2.170417 2.732119 3.422995 5.206157 4.856697 1.090500 3.904153 6.220912 5.573351 2.148060 3.413275 7.372629 6.837552 7.643805 5.943913 0.000000 4.816807 2.629939 5.891016 3.436906 4.680738 2.165323 6.222117 3.935928 3.904642 1.091103 6.824420 7.168481 3.426485 2.167430 8.197658 8.484699 8.939105 4.632942 4.995119 0.000000 2.682180 3.982951 4.286888 4.732152 3.799468 4.788471 2.173583 2.899769 5.971381 6.054587 1.088201 3.433034 7.003294 7.037447 2.159810 3.894170 3.412134 2.652930 6.299348 6.406624 0.000000 2.706878 4.804576 2.701258 4.286690 2.991048 5.014538 2.169274 3.811403 5.182274 6.344647 3.432631 1.090585 6.451901 6.950832 3.898120 2.166888 3.418204 4.128609 5.105428 7.034391 4.332539 0.000000 5.869227 5.296540 5.082635 3.416610 4.666327 3.883174 7.173157 6.059528 2.152434 3.405918 8.106018 7.713292 1.088783 2.163547 9.390726 9.055359 9.817081 7.145534 2.475422 4.320037 7.969724 7.238062 0.000000 6.127222 4.576735 6.281206 3.904717 5.388881 3.411177 7.576394 5.729579 3.408308 2.150904 8.356551 8.353581 2.164545 1.090745 9.737853 9.735142 10.359323 6.658633 4.303520 2.505519 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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 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 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 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 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 1.15922 0.83096 0.82199 0.76332 0.96481 0.97954 1.13130 0.13563 0.07343 0.43273 1.15969 0.83035 0.88149 0.74149 0.94110 1.11476 0.89217 -0.09451 0.27102 0.29910 1.15963 0.83053 0.87385 0.75364 1.13682 0.92170 0.91090 0.32604 0.06945 0.34543 1.17427 0.81380 0.74984 0.44486 0.90115 0.92377 0.81174 -0.04912 -0.21565 0.21339 1.17443 0.81397 0.77235 0.26917 0.88508 0.86086 0.79336 0.18158 0.03552 0.19808 1.17436 0.81384 0.76393 0.39464 0.91692 0.88206 0.79045 -0.04433 0.04508 0.21379 1.17437 0.81404 0.76480 0.32545 0.78926 0.85554 0.93305 -0.14306 0.15000 -0.14797 1.17446 0.81422 0.78116 0.45388 0.93187 0.85320 0.77209 0.14130 0.16389 0.19863 1.17435 0.81400 0.75246 0.53491 0.92910 0.93473 0.76687 0.03445 0.14174 0.23492 1.17437 0.81401 0.75629 0.53399 0.91515 0.94987 0.75984 0.05789 0.15832 0.22260 1.17435 0.81404 0.75391 0.52689 0.93128 0.79713 0.90517 0.06794 0.24980 0.16059 1.17438 0.81402 0.75903 0.51744 0.93274 0.78028 0.90917 0.04772 0.20149 0.19586 1.17437 0.81411 0.75407 0.53197 0.93478 0.92502 0.76514 0.06970 0.06845 0.23108 1.17440 0.81412 0.75803 0.51260 0.95018 0.91466 0.75297 0.13951 -0.03996 0.22938 1.17438 0.81413 0.75570 0.51378 0.92250 0.78375 0.91660 0.01584 0.20899 0.11046 1.17438 0.81411 0.75648 0.51601 0.92295 0.78467 0.91513 0.00193 0.23231 0.09779 1.17439 0.81414 0.75631 0.52426 0.94540 0.77944 0.89520 0.14571 0.20160 0.00579 0.50896 0.22971 0.51839 0.26621 0.51287 0.22296 0.51681 0.22442 0.51351 0.21840 0.51850 0.24621 0.51763 0.24525 0.51840 0.24903 0.51819 0.24879 0.51883 0.24687 0.50906 0.24831 0.2037 -0.8564 0.1572 0.8942 -77.7409 -99.7282 -96.5222 -7.6709 1.4566 -3.9441 13.5896 -8.3978 -5.1918 -7.6709 1.4566 -3.9441 11.0086 -18.6261 4.0015 20.2531 -7.0678 -1.2955 -24.6453 1.2128 6.6838 6.6684 -4347.9338 -763.9624 -331.1570 31.6106 -3.6457 -69.0136 96.9829 -1.4561 94.0611 -979.8366 -911.1281 -194.9799 -26.2779 7.7103 1.2372 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 0 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,7,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s1;s1s2;s4;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426912 0.000000 2.358238 4.241338 0.000000 2.453117 2.491396 2.531380 0.000000 1.440840 2.934298 1.313626 1.492148 0.000000 2.786863 1.413800 3.785396 1.433325 2.534870 0.000000 1.454246 3.699413 2.803758 3.819619 2.520478 4.234948 0.000000 1.400535 1.317222 3.644490 2.766264 2.474952 2.324499 2.444259 0.000000 3.778313 3.767186 3.054312 1.419686 2.535764 2.455890 5.041789 4.183591 0.000000 4.207252 2.429431 4.994881 2.470720 3.836091 1.420776 5.653294 3.612224 2.826233 0.000000 2.468510 4.242080 3.943869 4.790599 3.629569 4.997870 1.414949 2.989593 6.045148 6.361651 0.000000 2.494658 4.774512 2.947843 4.546240 3.137203 5.169988 1.413845 3.577353 5.598297 6.574178 2.454654 0.000000 4.909543 4.246000 4.458525 2.458342 3.828173 2.832965 6.268391 5.004318 1.406336 2.446590 7.200658 6.904331 0.000000 5.081742 3.723078 5.265934 2.846057 4.338172 2.451452 6.525157 4.775229 2.448566 1.404602 7.336252 7.323751 1.420723 0.000000 3.766087 5.604239 4.913214 6.119600 4.850626 6.391451 2.446819 4.324741 7.327425 7.764721 1.413092 2.832829 8.538155 8.730038 0.000000 3.777522 6.012857 4.150917 5.925361 4.488659 6.522300 2.438767 4.745225 6.958691 7.935420 2.822610 1.410475 8.285330 8.715182 2.445525 0.000000 4.278082 6.366250 5.001249 6.601327 5.201301 7.048490 2.824861 5.052351 7.725737 8.461704 2.448339 2.454232 9.020219 9.346004 1.412695 1.415336 0.000000 2.105192 2.080627 4.462432 3.859119 3.424191 3.329918 2.550717 1.094238 5.277221 4.505978 2.716747 3.667457 6.076770 5.756036 3.891837 4.601690 4.697956 0.000000 4.169477 4.668993 2.769683 2.185567 2.758748 3.454828 5.231580 4.864536 1.096735 3.922856 6.288002 5.588951 2.163298 3.437069 7.463119 6.879844 7.723322 5.936710 0.000000 4.799250 2.607200 5.922076 3.446654 4.692084 2.158597 6.196348 3.916822 3.919870 1.094115 6.769984 7.189028 3.452042 2.190131 8.160033 8.506759 8.939391 4.618344 5.016583 0.000000 2.679670 3.907175 4.362709 4.733669 3.827627 4.733630 2.178437 2.826594 6.003178 5.997990 1.095775 3.444651 7.030590 7.028229 2.182160 3.918042 3.442975 2.530981 6.369226 6.310771 0.000000 2.717802 4.869492 2.626561 4.284736 2.957880 5.046926 2.172257 3.843915 5.180326 6.387733 3.439955 1.091731 6.483236 7.003562 3.924362 2.182422 3.447696 4.133981 5.088810 7.079735 4.339990 0.000000 5.892311 5.340929 5.130733 3.447669 4.704980 3.927972 7.200631 6.077467 2.170736 3.438081 8.156972 7.750187 1.095007 2.185627 9.465117 9.112559 9.895025 7.156504 2.485228 4.361516 8.010869 7.261907 0.000000 6.146331 4.598997 6.343574 3.941290 5.433413 3.444103 7.594857 5.742550 3.439523 2.170943 8.369264 8.405389 2.184660 1.095243 9.771287 9.798024 10.417830 6.671203 4.337525 2.532119 8.008220 8.073297 2.516713 0.000000 4.640502 6.245320 5.861972 6.940964 5.750960 7.110359 3.437508 5.026495 8.157886 8.433521 2.174112 3.928107 9.319891 9.442193 1.095312 3.441051 2.180779 4.482990 8.328782 8.751448 2.508123 5.019571 10.256341 10.453690 0.000000 4.660418 6.890888 4.704428 6.639532 5.207152 7.322685 3.429666 5.663404 7.567791 8.715708 3.917913 2.169620 8.910565 9.422762 3.438788 1.095317 2.180192 5.552385 7.388198 9.323711 5.013276 2.509436 9.677967 10.503093 4.348086 0.000000 5.373443 7.432608 5.995218 7.688136 6.274377 8.141854 3.920292 6.116482 8.789609 9.553645 3.441607 3.445347 10.097663 10.440384 2.179484 2.181802 1.095436 5.693423 8.743136 10.015953 4.349559 4.352790 10.956830 11.512771 2.515149 2.513113 0.000000 3.264099 4.806871 1.035619 2.655533 1.961247 4.064267 3.837264 4.433268 2.652395 5.071867 4.943158 3.916378 4.025161 5.059349 5.903609 5.070093 5.960589 5.343213 2.038239 6.091005 5.293137 3.456067 4.514501 6.085164 6.828780 5.517068 6.918809 0.000000 1.4582583 0.2607553 0.2315426 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= 187 187 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6995 LenP2D= 23597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.80D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 187 187 187 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -703.109086965337 -703.009487597866 0.099599367471 -703.311335310620 -0.301847712753 -703.363694891004 -0.052359580384 -703.389437733254 -0.025742842250 -703.392524820461 -0.003087087207 -703.392860966085 -0.000336145624 -703.392903583665 -0.000042617580 -703.392913832088 -0.000010248423 -703.392937403021 -0.000023570933 -703.392937197567 0.000000205453 -703.392937579388 -0.000000381820 -703.392937613774 -0.000000034386 -703.392937638007 -0.000000024233 -703.392937639767 -0.000000001760 -703.392937639814 -0.000000000047 -703.392937639827 -0.000000000013 -703.392937640 17 7.002940615843e+02 -3.777082606404e+03 1.302381722297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.01333488e-02 -3.36928571e-01 6.18329195e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002953043 0.008916779 -0.001937049 0.006134546 0.009336912 -0.001973625 -0.022098644 -0.002537272 0.000902715 -0.004451217 -0.004250801 0.000811829 0.000019776 0.005998008 -0.000076265 -0.009298095 0.012766606 -0.002472927 0.015277771 0.001083500 -0.000514421 -0.004900019 -0.008684141 0.000851960 -0.007317899 -0.006352966 0.001374254 -0.005524467 0.008825395 -0.001452582 0.005157836 0.001365298 -0.000856157 0.005393513 -0.002348282 0.005213998 0.010228394 -0.004874155 0.000609167 0.013627838 -0.001867567 0.000089310 -0.007778124 0.003208395 -0.008213571 -0.003364692 -0.003873104 0.009052781 -0.010402930 -0.000589346 -0.001285368 0.003203656 -0.006469458 0.001637671 -0.000919779 -0.003744351 0.000755512 -0.001440634 0.002002998 -0.000359605 0.003638143 0.001347739 -0.003113407 0.001519095 0.000422627 0.000055583 0.002682155 -0.003444897 0.000588833 0.003099695 0.000980043 -0.000252289 -0.002168479 0.001095482 -0.003299934 -0.001780753 -0.001208071 0.003134859 -0.004764201 -0.000494471 -0.000149949 0.013274474 -0.006610901 0.000878675 0.022098644 0.005734214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.397434230275 -703.397455415262 -0.000021184987 -703.397454585744 0.000000829519 -703.397455618661 -0.000001032917 -703.397455664570 -0.000000045909 -703.397455674679 -0.000000010110 -703.397455675438 -0.000000000758 -703.397455675478 -0.000000000040 -703.397455675451 0.000000000027 -703.397455675454 -0.000000000002 -703.397455675 10 6.998523713844e+02 -3.766148609272e+03 1.297099998878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.067951 -14.000814 -13.975907 -9.993038 -9.981603 -9.957659 -9.952648 -9.934212 -9.924277 -9.921206 -9.920424 -9.918324 -9.915718 -9.914416 -9.913976 -9.913394 -9.912982 -0.931368 -0.855527 -0.821453 -0.782937 -0.772123 -0.702380 -0.691882 -0.684946 -0.680728 -0.616337 -0.600955 -0.559683 -0.553702 -0.546918 -0.509625 -0.499745 -0.477348 -0.451071 -0.437126 -0.425881 -0.422954 -0.412912 -0.399952 -0.395941 -0.390444 -0.385078 -0.380590 -0.343069 -0.332514 -0.328107 -0.325761 -0.323700 -0.314937 -0.311980 -0.264513 -0.236581 -0.236479 -0.232724 -0.222309 -0.211838 -0.192725 -0.078840 -0.072903 -0.045056 -0.042694 -0.015338 0.020148 0.063836 0.080958 0.088841 0.103852 0.117447 0.118212 0.123510 0.129068 0.130656 0.134889 0.143194 0.146531 0.150802 0.157312 0.178774 0.187058 0.203651 0.210148 0.215464 0.224878 0.233500 0.236277 0.238362 0.255981 0.259214 0.268350 0.273047 0.279621 0.287868 0.295337 0.299424 0.313844 0.323929 0.331583 0.335903 0.341919 0.342750 0.349561 0.353353 0.359956 0.363185 0.365797 0.376724 0.380958 0.389542 0.393009 0.395944 0.402547 0.409610 0.412792 0.421265 0.426450 0.430935 0.449126 0.457627 0.461301 0.464590 0.481370 0.483260 0.497371 0.504358 0.524006 0.545119 0.574621 0.580474 0.589988 0.603263 0.606978 0.615172 0.618172 0.626743 0.630949 0.651977 0.664986 0.685324 0.713355 0.717418 0.723495 0.754198 0.765540 0.822862 0.837976 0.863049 0.898794 0.904541 0.923990 0.930884 0.941018 0.960803 0.963068 0.991248 1.002715 1.011303 1.024969 1.042257 1.054910 1.107709 1.131003 1.143050 1.162103 1.193440 1.199270 1.230749 1.246424 1.295209 1.335631 1.389389 1.450426 1.480587 1.497696 1.534745 22.264343 22.347456 22.464257 22.510593 22.530148 22.553245 22.565874 22.606675 22.625955 22.664216 22.667035 22.685156 22.763881 22.769949 31.497141 31.539395 31.568115 22.044724 22.045359 22.047035 15.956500 15.955350 15.956397 15.954071 15.952849 15.954493 15.955797 15.955729 15.954627 15.955957 15.954190 15.956118 15.955460 15.954945 1.838162 1.948201 1.843738 1.539439 1.697058 1.675221 1.693682 1.623008 1.698880 1.617337 1.640989 1.514081 1.606753 1.572264 1.272815 1.401499 1.336816 1.319984 1.507995 1.327058 1.364019 1.443877 1.336161 1.343612 1.241750 1.357077 1.208727 1.099535 1.448175 1.238309 1.342910 1.356138 1.310752 1.334805 1.301884 1.274623 1.181592 1.252077 1.893562 1.753398 1.658620 1.556124 1.535577 1.431486 1.482282 1.755259 1.805591 1.448427 1.511530 1.677757 1.320294 1.621057 1.617772 1.403190 1.255219 1.460616 1.188035 1.411343 1.410825 1.474689 1.679665 1.454155 1.814991 1.409393 1.133714 1.348477 1.459493 1.435215 1.231993 1.414190 1.350562 1.441584 1.294933 1.576106 1.440020 1.332855 1.636743 1.554324 1.464224 1.290941 1.468669 1.624309 1.886370 1.689088 1.687339 1.798710 1.883875 1.671825 1.871434 1.500064 1.476546 1.988968 1.802991 1.569755 1.945376 2.027293 2.223003 1.766840 1.948957 1.977867 2.434059 1.961301 1.841204 1.816423 1.926054 1.841020 2.093548 2.324297 1.886150 2.064748 2.525650 2.323611 2.162079 2.043239 2.378161 3.379254 2.950402 2.522836 2.035820 2.000059 2.230912 2.309832 2.520624 2.540747 2.351011 2.372896 2.348498 2.550477 2.819348 2.495317 2.695570 2.848899 2.870102 2.938180 2.815046 2.821521 2.887614 2.881073 2.892936 3.012019 2.789968 3.002845 2.819345 2.649547 2.646750 3.027917 2.695472 2.638156 2.811439 2.654555 2.690985 2.765012 2.765393 3.720824 3.037717 3.114652 3.790996 4.150238 57.409818 57.408427 57.398867 57.409258 57.408198 57.406051 57.403335 57.404818 57.392619 57.396280 57.397870 57.394544 57.381605 57.381902 80.070848 80.069858 80.067512 6.998523713844D+02 PT1202.100S 2018-02-21T09:57:28.000+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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.292919 -0.036663 -0.327992 0.231961 0.015598 0.049265 0.484532 -0.284690 -0.317536 -0.342341 -0.381093 -0.332122 -0.268681 -0.205864 -0.216144 -0.215761 -0.242244 0.261328 0.215397 0.264165 0.258775 0.268091 0.235291 0.237118 0.232572 0.233024 0.234302 0.242628 0.00000 -9.95766 -9.95265 -9.93421 -9.92428 -9.92121 -9.92042 -9.91832 -9.91572 -9.91442 -9.91398 -9.91339 -9.91298 -0.93137 -0.85553 -0.82145 -0.78294 -0.77212 -0.70238 -0.69188 -0.68495 -0.68073 -0.61634 -0.60096 -0.55968 -0.55370 -0.54692 -0.50962 -0.49975 -0.47735 -0.45107 -0.43713 -0.42588 -0.42295 -0.41291 -0.39995 -0.39594 -0.39044 -0.38508 -0.38059 -0.34307 -0.33251 -0.32811 -0.32576 -0.32370 -0.31494 -0.31198 -0.26451 -0.23658 -0.23648 -0.23272 -0.22231 -0.21184 -0.19273 -0.07884 -0.07290 -0.04506 -0.04269 -0.01534 0.02015 0.06384 0.08096 0.08884 0.10385 0.11745 0.11821 0.12351 0.12907 0.13066 0.13489 0.14319 0.14653 0.15080 0.15731 0.17877 0.18706 0.20365 0.21015 0.21546 0.22488 0.23350 0.23628 0.23836 0.25598 0.25921 0.26835 0.27305 0.27962 0.28787 0.29534 0.29942 0.31384 0.32393 0.33158 0.33590 0.34192 0.34275 0.34956 0.35335 0.35996 0.36319 0.36580 0.37672 0.38096 0.38954 0.39301 0.39594 0.40255 0.40961 0.41279 0.42127 0.42645 0.43094 0.44913 0.45763 0.46130 0.46459 0.48137 0.48326 0.49737 0.50436 0.52401 0.54512 0.57462 0.58047 0.58999 0.60326 0.60698 0.61517 0.61817 0.62674 0.63095 0.65198 0.66499 0.68532 0.71335 0.71742 0.72350 0.75420 0.76554 0.82286 0.83798 0.86305 0.89879 0.90454 0.92399 0.93088 0.94102 0.96080 0.96307 0.99125 1.00272 1.01130 1.02497 1.04226 1.05491 1.10771 1.13100 1.14305 1.16210 1.19344 1.19927 1.23075 1.24642 1.29521 1.33563 1.38939 1.45043 1.48059 1.49770 1.53474 22.26434 22.34746 22.46426 22.51059 22.53015 22.55324 22.56587 22.60667 22.62595 22.66422 22.66704 22.68516 22.76388 22.76995 31.49714 31.53939 31.56812 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.06795 -14.00081 -13.97591 -9.99304 -9.98160 -9.95766 -9.95265 -9.93421 -9.92428 -9.92121 -9.92042 -9.91832 -9.91572 -9.91442 -9.91398 -9.91339 -9.91298 -0.93137 -0.85553 -0.82145 -0.78294 -0.77212 -0.70238 -0.69188 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0.05665 0.01697 -0.18246 -0.13560 -0.39329 -0.13978 -0.16820 0.01828 0.10735 -0.06460 0.62874 -0.43644 0.12299 0.10408 -1.55922 -0.67295 0.47061 -0.13548 -0.85564 -0.98574 -0.02009 0.03531 0.54174 0.51458 0.18011 -1.44658 -0.97346 -0.16146 -0.25779 1.05151 0.38009 0.80021 -0.39790 0.07614 -0.76463 -0.09197 -0.91379 -0.40569 -0.83232 0.23502 0.55192 -0.14088 0.16251 0.31979 -0.26112 -0.02940 -0.00595 0.01519 0.04538 -0.05606 -0.00558 0.02480 -0.01604 -0.01187 -0.00764 -0.01828 0.00039 -0.00365 -0.05748 -0.00890 0.02116 -0.02923 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 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 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 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 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 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 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 1.15920 0.83098 0.82295 0.75136 0.96851 0.98675 1.12856 0.13399 0.06897 0.42549 1.15975 0.83028 0.88598 0.75322 0.93479 1.10463 0.89380 -0.08921 0.26365 0.29814 1.15977 0.83038 0.88334 0.78883 1.10706 0.91135 0.90714 0.29135 0.09816 0.34410 1.17430 0.81384 0.74755 0.46484 0.89518 0.91424 0.81062 -0.05631 -0.20810 0.21019 1.17445 0.81395 0.77287 0.27708 0.88090 0.85657 0.79310 0.18797 0.03252 0.20467 1.17438 0.81386 0.76321 0.40700 0.91548 0.87528 0.78814 -0.04800 0.04877 0.21558 1.17438 0.81407 0.76336 0.33450 0.78691 0.85897 0.92549 -0.13702 0.14231 -0.13147 1.17444 0.81420 0.78199 0.44334 0.93876 0.85543 0.77276 0.14344 0.16828 0.19846 1.17437 0.81403 0.75149 0.55132 0.92076 0.92685 0.76709 0.02304 0.13690 0.23769 1.17439 0.81402 0.75592 0.54677 0.90931 0.94291 0.75870 0.05171 0.15684 0.22583 1.17438 0.81406 0.75291 0.54211 0.92494 0.79839 0.89437 0.06266 0.25290 0.15768 1.17440 0.81403 0.75908 0.52673 0.92727 0.78255 0.89988 0.03789 0.20058 0.19589 1.17440 0.81413 0.75373 0.54378 0.92626 0.91749 0.76317 0.07278 0.07003 0.23189 1.17443 0.81414 0.75780 0.52560 0.94442 0.90508 0.75083 0.13638 -0.02654 0.22944 1.17441 0.81416 0.75534 0.52693 0.91402 0.78537 0.90603 0.01938 0.20720 0.11506 1.17441 0.81414 0.75614 0.52869 0.91585 0.78558 0.90401 0.00627 0.23065 0.10041 1.17442 0.81417 0.75617 0.53675 0.94002 0.77851 0.88294 0.14281 0.19670 0.01636 0.51423 0.21972 0.51592 0.27434 0.51170 0.22715 0.51397 0.23156 0.51218 0.21709 0.51544 0.25210 0.51516 0.24973 0.51544 0.25445 0.51543 0.25465 0.51550 0.25314 0.50528 0.26109 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.276769 -0.035022 -0.321462 0.233650 0.005924 0.046314 0.468499 -0.291095 -0.303546 -0.336414 -0.374396 -0.318291 -0.267665 -0.211579 -0.217892 -0.216150 -0.238846 0.266052 0.209740 0.261155 0.254473 0.270726 0.232465 0.235115 0.230103 0.229923 0.231357 0.233632 0.00000 8.62214981e-02 -2.56616750e-01 5.16743955e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2192 -0.6523 0.1313 0.7005 -77.0223 -100.8490 -97.1265 -7.9698 1.5393 -4.1304 14.6436 -9.1830 -5.4606 -7.9698 1.5393 -4.1304 10.0315 -14.5468 3.7297 21.4540 -6.9652 -1.8667 -23.9165 1.9139 6.5104 6.7116 -4362.0239 -789.4712 -337.6017 30.9552 -5.4306 -64.7805 111.2370 0.1325 106.7028 -986.5014 -922.7801 -196.0215 -31.7833 10.1854 2.1792 0 -703.3974557 3.757E-9 3.522E-5 10.8871646,-6.8273691,-4.0597955,-5.9253727,1.1444602,-3.0708738 C01 [X(C14H11N3)] 0.0862215 -0.2566167 0.0516744 @ -0.000109605 -0.000020385 0.000012313 -0.000059133 -0.000045332 0.000017552 0.000170212 -0.000054932 0.000024045 -0.000058273 -0.000003050 0.000022989 -0.000027815 -0.000013045 -0.000071636 0.000033455 0.000017183 -0.000001685 0.000074437 0.000005645 0.000041994 0.000081178 0.000060383 -0.000072539 -0.000010524 -0.000035210 0.000019068 -0.000035647 0.000045848 -0.000019241 0.000008895 0.000046164 -0.000002749 0.000000382 -0.000009569 0.000046051 0.000006508 0.000003475 -0.000011514 0.000021146 -0.000011766 0.000002162 0.000009557 0.000015192 -0.000012943 -0.000019772 0.000019096 -0.000016860 -0.000026387 -0.000020923 0.000015031 0.000003294 -0.000016286 0.000029271 -0.000010155 -0.000006940 0.000008155 0.000001113 -0.000003300 -0.000002180 -0.000008461 -0.000003819 -0.000016355 -0.000026594 0.000013290 -0.000019229 0.000009085 -0.000007116 0.000002915 0.000012392 -0.000005304 -0.000005578 -0.000006842 0.000001432 -0.000012390 0.000000323 -0.000001699 0.000019213 -0.000008809 0.000002303 0.000001199 -0.000023956 0.000028664 0.000002940 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,7,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s1;s1s2;s4;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000259148 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,7,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s1;s1s2;s4;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28067.inp" -scrdir="/scratch/" chk=000259148-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 000259148 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000177 0.000042 0.043338 0.014015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.029177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.7987267797 192 452 192 58 58 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 28 28 28 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 0 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,7,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s1;s1s2;s4;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426913 0.000000 2.358238 4.241338 0.000000 2.453117 2.491397 2.531380 0.000000 1.440841 2.934299 1.313626 1.492148 0.000000 2.786864 1.413800 3.785396 1.433325 2.534870 0.000000 1.454246 3.699413 2.803758 3.819618 2.520478 4.234948 0.000000 1.400535 1.317222 3.644490 2.766264 2.474952 2.324499 2.444259 0.000000 3.778314 3.767187 3.054312 1.419687 2.535765 2.455890 5.041790 4.183592 0.000000 4.207252 2.429431 4.994880 2.470720 3.836090 1.420775 5.653294 3.612224 2.826232 0.000000 2.468509 4.242080 3.943869 4.790599 3.629569 4.997870 1.414950 2.989593 6.045148 6.361650 0.000000 2.494658 4.774512 2.947843 4.546239 3.137203 5.169989 1.413844 3.577353 5.598297 6.574178 2.454654 0.000000 4.909543 4.246000 4.458525 2.458342 3.828173 2.832965 6.268391 5.004319 1.406336 2.446590 7.200658 6.904331 0.000000 5.081742 3.723078 5.265934 2.846057 4.338172 2.451452 6.525156 4.775229 2.448565 1.404601 7.336252 7.323751 1.420724 0.000000 3.766087 5.604240 4.913215 6.119601 4.850627 6.391452 2.446820 4.324741 7.327425 7.764721 1.413092 2.832829 8.538156 8.730038 0.000000 3.777521 6.012857 4.150917 5.925361 4.488659 6.522301 2.438767 4.745226 6.958692 7.935419 2.822611 1.410475 8.285330 8.715182 2.445526 0.000000 4.278082 6.366250 5.001249 6.601327 5.201301 7.048491 2.824861 5.052351 7.725738 8.461705 2.448339 2.454232 9.020219 9.346004 1.412695 1.415337 0.000000 2.105192 2.080627 4.462432 3.859119 3.424191 3.329918 2.550717 1.094238 5.277221 4.505977 2.716747 3.667458 6.076770 5.756035 3.891837 4.601690 4.697956 0.000000 4.169478 4.668994 2.769683 2.185568 2.758749 3.454828 5.231580 4.864537 1.096735 3.922856 6.288002 5.588952 2.163298 3.437069 7.463120 6.879844 7.723322 5.936710 0.000000 4.799250 2.607199 5.922076 3.446654 4.692085 2.158597 6.196348 3.916822 3.919870 1.094116 6.769984 7.189028 3.452043 2.190131 8.160033 8.506759 8.939391 4.618343 5.016583 0.000000 2.679670 3.907176 4.362708 4.733668 3.827626 4.733631 2.178437 2.826594 6.003178 5.997990 1.095774 3.444651 7.030590 7.028228 2.182160 3.918042 3.442974 2.530982 6.369226 6.310771 0.000000 2.717801 4.869492 2.626560 4.284736 2.957880 5.046926 2.172256 3.843915 5.180326 6.387732 3.439956 1.091731 6.483236 7.003562 3.924362 2.182422 3.447696 4.133981 5.088811 7.079734 4.339989 0.000000 5.892312 5.340929 5.130733 3.447670 4.704980 3.927972 7.200631 6.077468 2.170735 3.438081 8.156972 7.750187 1.095007 2.185627 9.465117 9.112560 9.895025 7.156504 2.485228 4.361517 8.010869 7.261907 0.000000 6.146331 4.598996 6.343574 3.941290 5.433413 3.444102 7.594856 5.742550 3.439522 2.170943 8.369264 8.405389 2.184660 1.095243 9.771287 9.798024 10.417830 6.671203 4.337525 2.532119 8.008220 8.073296 2.516713 0.000000 4.640502 6.245320 5.861972 6.940964 5.750960 7.110359 3.437508 5.026496 8.157887 8.433521 2.174112 3.928107 9.319892 9.442193 1.095311 3.441052 2.180779 4.482990 8.328782 8.751448 2.508123 5.019571 10.256341 10.453690 0.000000 4.660417 6.890888 4.704428 6.639532 5.207152 7.322685 3.429665 5.663404 7.567792 8.715708 3.917914 2.169620 8.910565 9.422762 3.438788 1.095317 2.180192 5.552385 7.388198 9.323711 5.013276 2.509436 9.677967 10.503093 4.348085 0.000000 5.373442 7.432608 5.995218 7.688135 6.274376 8.141854 3.920292 6.116482 8.789609 9.553644 3.441607 3.445347 10.097663 10.440384 2.179484 2.181802 1.095435 5.693424 8.743136 10.015952 4.349559 4.352789 10.956829 11.512770 2.515148 2.513112 0.000000 3.264099 4.806872 1.035619 2.655533 1.961247 4.064267 3.837264 4.433268 2.652395 5.071866 4.943158 3.916378 4.025161 5.059349 5.903610 5.070093 5.960589 5.343213 2.038239 6.091005 5.293137 3.456066 4.514501 6.085163 6.828781 5.517068 6.918809 0.000000 C14H11N3 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 0 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,7,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s1;s1s2;s4;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4582579 0.2607553 0.2315425 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= 7750 NPrTT= 40293 LenC2= 6995 LenP2D= 23597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.80D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -703.128662116085 -703.023227717249 0.105434398836 -703.326250074680 -0.303022357431 -703.373248803018 -0.046998728338 -703.394462648199 -0.021213845181 -703.397153505375 -0.002690857177 -703.397369488076 -0.000215982701 -703.397402057105 -0.000032569029 -703.397411244234 -0.000009187129 -703.397455387427 -0.000044143193 -703.397455327008 0.000000060418 -703.397455599675 -0.000000272666 -703.397455690286 -0.000000090612 -703.397455719956 -0.000000029670 -703.397455721550 -0.000000001594 -703.397455721594 -0.000000000043 -703.397455721624 -0.000000000030 -703.397455722 17 6.998523542135e+02 -3.766148530466e+03 1.297099993751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255531. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.93D-15 1.15D-09 XBig12= 6.73D+02 1.43D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.93D-15 1.15D-09 XBig12= 1.29D+02 1.86D+00. 84 vectors produced by pass 2 Test12= 8.93D-15 1.15D-09 XBig12= 7.87D-01 8.21D-02. 84 vectors produced by pass 3 Test12= 8.93D-15 1.15D-09 XBig12= 4.50D-04 1.69D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.15D-09 XBig12= 1.19D-07 3.37D-05. 12 vectors produced by pass 5 Test12= 8.93D-15 1.15D-09 XBig12= 1.19D-11 2.77D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.15D-09 XBig12= 1.62D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.970 -3.226 159.406 -0.097 -4.909 87.175 512.684 -30.322 378.882 -4.043 -10.180 155.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1630.500S 2018-02-21T10:04:23.000+01:00 -14.06795 -14.00082 -13.97591 -9.99304 -9.98160 -9.95765 -9.95265 -9.93421 -9.92428 -9.92121 -9.92042 -9.91832 -9.91572 -9.91442 -9.91397 -9.91339 -9.91298 -0.93137 -0.85553 -0.82145 -0.78294 -0.77213 -0.70238 -0.69188 -0.68494 -0.68073 -0.61634 -0.60095 -0.55968 -0.55370 -0.54692 -0.50963 -0.49975 -0.47735 -0.45107 -0.43713 -0.42588 -0.42295 -0.41291 -0.39995 -0.39594 -0.39044 -0.38508 -0.38059 -0.34307 -0.33251 -0.32811 -0.32576 -0.32370 -0.31494 -0.31198 -0.26451 -0.23658 -0.23648 -0.23272 -0.22231 -0.21184 -0.19272 -0.07884 -0.07290 -0.04505 -0.04269 -0.01534 0.02015 0.06383 0.08096 0.08885 0.10385 0.11744 0.11821 0.12351 0.12907 0.13066 0.13489 0.14319 0.14654 0.15080 0.15731 0.17878 0.18706 0.20365 0.21016 0.21548 0.22486 0.23351 0.23631 0.23838 0.25598 0.25921 0.26836 0.27304 0.27961 0.28788 0.29534 0.29941 0.31384 0.32400 0.33158 0.33590 0.34192 0.34276 0.34956 0.35336 0.35996 0.36321 0.36578 0.37672 0.38095 0.38954 0.39301 0.39594 0.40256 0.40961 0.41280 0.42127 0.42644 0.43095 0.44914 0.45764 0.46130 0.46460 0.48138 0.48327 0.49735 0.50437 0.52399 0.54510 0.57462 0.58048 0.58998 0.60327 0.60699 0.61517 0.61818 0.62676 0.63095 0.65195 0.66497 0.68532 0.71334 0.71741 0.72348 0.75420 0.76556 0.82285 0.83799 0.86308 0.89879 0.90454 0.92399 0.93089 0.94102 0.96081 0.96307 0.99124 1.00272 1.01129 1.02497 1.04225 1.05490 1.10771 1.13101 1.14301 1.16212 1.19344 1.19928 1.23075 1.24644 1.29522 1.33564 1.38943 1.45044 1.48060 1.49771 1.53478 22.26434 22.34746 22.46426 22.51059 22.53015 22.55325 22.56587 22.60667 22.62596 22.66422 22.66703 22.68516 22.76388 22.76995 31.49714 31.53940 31.56812 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.276857 -0.035035 -0.321467 0.233670 0.005910 0.046227 0.468693 -0.290983 -0.303525 -0.336386 -0.374491 -0.318255 -0.267694 -0.211576 -0.217900 -0.216195 -0.238855 0.266046 0.209736 0.261141 0.254472 0.270701 0.232479 0.235115 0.230105 0.229939 0.231355 0.233630 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 C C C C C C C C C C C C C C -0.276857 -0.035035 -0.087836 0.233670 0.005910 0.046227 0.468693 -0.024936 -0.093790 -0.075245 -0.120019 -0.047553 -0.035215 0.023539 0.012205 0.013744 -0.007500 0.00000 8.70965172e-02 2.55403363e-01 5.60193821e-02 2.81970125e+02 -3.22571994e+00 1.59406200e+02 -9.71672763e-02 -4.90868601e+00 8.71745915e+01 -9.8847 -0.0003 0.0005 0.0005 2.1367 6.3110 34.4080 49.9887 83.2661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3327 49.8551 83.2601 102.3243 166.2928 228.0007 250.4681 272.0529 337.7017 387.3305 407.1206 415.2361 463.2621 486.8401 506.7931 537.6841 550.5497 581.7814 602.7551 613.5752 665.4977 680.8573 697.9997 738.5237 747.9129 768.0480 775.0477 795.6666 834.3322 840.5321 868.1692 879.3391 908.8088 921.6425 958.5703 969.2631 985.0067 989.8313 993.7029 994.3251 1029.1420 1029.9445 1083.0001 1099.4431 1134.4345 1168.4652 1172.9659 1185.3987 1187.3918 1223.2761 1260.8161 1281.9723 1303.4731 1321.6374 1372.8060 1384.7228 1398.8151 1441.5762 1448.2241 1459.2146 1480.9264 1555.1952 1564.3191 1587.7059 1598.7302 1611.2302 1620.9762 3121.0522 3129.9659 3138.5660 3140.4391 3150.6850 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